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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    15601
    C1J    		 0 C14 H30 N4 O2 InChI=1S/C14H30N4O2/c1-2-
    3-4-5-6-7-10-17-14(16)18-
    11-8-9-12(15)13(19)20/h12
    H,2-11,15H2,1H3,(H,19,20)
    (H3,16,17,18)/t12-/m0/s1;
    LFWWNZPTJURVEX-LBPRGKRZSA-N    		 CCCCCCCCNC(=N)NCCCC(C(=O)O)N; CCCCCCCCNC
    (=N)NCCC[CH](N)C(O)=O; CCCCCCCCNC(=N)NCC
    C[C@H](N)C(O)=O; NC(C(O)=O)CCCN/C(NCCCCC
    CCC)=N; [H]/N=C(/NCCCCCCCC)\NCCC[C@@H](C
    (=O)O)N    		 N~5~-(N-octylcarbamimidoyl)-L-ornithine
    15602
    C1K
    ZINC000098208714    		 2 C12 H23 N O4 InChI=1S/C12H23NO4/c14-6-
    8-9(11(16)12(17)10(8)15)1
    3-7-4-2-1-3-5-7/h7-17H,1-
    6H2/t8-,9+,10+,11-,12-/m0
    /s1;
    ODXSPHZWZNYGJU-KNZXXDILSA-N    		 C1CCC(CC1)NC2C(C(C(C2O)O)O)CO; C1CCC(CC1
    )N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O
    )CO; OC2C(NC1CCCCC1)C(C(O)C2O)CO; OC[C@@
    H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2C
    CCCC2; OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1
    NC2CCCCC2    		 (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
    15603
    C1L
    CHEMBL1939914
    ZINC000073240514    		 2 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-11
    -8-13(23-3)9-14-15(10-22-
    4-6-24-7-5-22)16-12(2)20-
    21-18(16)19-17(11)14/h8-9
    H,4-7,10H2,1-3H3,(H,19,20
    ,21);
    UBGXXNXAPLUDQK-UHFFFAOYSA-N    		 COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c
    1; Cc1cc(cc2c1nc3c(c2CN4CCOCC4)c(n[nH]3)
    C)OC; O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CC
    OCC4)C    		 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline
    15604
    C1M
    CHEMBL440394
    ZINC000000114300    		 1 C7 H5 Cl N4 InChI=1S/C7H5ClN4/c8-6-1-
    3-7(4-2-6)12-5-9-10-11-12
    /h1-5H;
    FVXFXVKZUVWQGE-UHFFFAOYSA-N    		 Clc1ccc(cc1)n2cnnn2; Clc1ccc(cc1)n2nnnc2
    ; c1cc(ccc1n2cnnn2)Cl    		 1-(4-CHLOROPHENYL)-1H-TETRAZOLE;
    INHIBITOR OF THROMBIN
    15605
    C1N
    CHEMBL72006
    DB04653
    ZINC000026289134    		 1 C30 H40 F N3 O6 InChI=1S/C30H40FN3O6/c1-1
    9(2)14-25(28(37)32-24(27(
    36)17-31)16-21-10-12-23(3
    5)13-11-21)33-29(38)26(15
    -20(3)4)34-30(39)40-18-22
    -8-6-5-7-9-22/h5-13,19-20
    ,24-26,35H,14-18H2,1-4H3,
    (H,32,37)(H,33,38)(H,34,3
    9)/t24-,25-,26-/m0/s1;
    JCRSHQCFRMCMOC-GSDHBNRESA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C
    (=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCc2cccc
    c2; CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)CF
    )NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2; CC(C)C
    [CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)
    C(=O)N[CH](Cc2ccc(O)cc2)C(=O)CF; CC(C)C[
    C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)
    C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF; O=C
    (OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)C
    c2ccc(O)cc2)CC(C)C)CC(C)C    		 N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE;
    CBZ-LEU-LEU-TYR-CH2F
    15606
    C1O    		 0 Cu O InChI=1S/Cu.O;
    QPLDLSVMHZLSFG-UHFFFAOYSA-N    		 O=[Cu]; [Cu]=O CU-O LINKAGE
    15607
    C1P
    ZINC000015826671    		 8 C28 H39 N3 O5 S InChI=1S/C28H39N3O5S/c1-2
    2(2)21-26(30-28(33)31-16-
    18-36-19-17-31)27(32)29-2
    4(14-13-23-9-5-3-6-10-23)
    15-20-37(34,35)25-11-7-4-
    8-12-25/h3-12,22,24,26H,1
    3-21H2,1-2H3,(H,29,32)(H,
    30,33)/t24-,26-/m0/s1;
    IHIAYQGDASIWGA-AHWVRZQESA-N    		 CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2
    ccccc2)NC(=O)N3CCOCC3; CC(C)C[CH](NC(=O)
    N1CCOCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)
    (=O)c3ccccc3; CC(C)C[C@H](NC(=O)N1CCOCC1
    )C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3
    ccccc3; O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O
    )(=O)c2ccccc2)CC(C)C)N3CCOCC3    		 N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide;
    K11017, bound form
    15608
    C1Q
    CHEMBL259783
    ZINC000049952315    		 1 C40 H71 N O9 InChI=1S/C40H71NO9/c1-2-3
    -4-5-6-7-8-9-10-13-16-22-
    27-33(43)36(45)32(30-49-4
    0-39(48)38(47)37(46)34(29
    -42)50-40)41-35(44)28-23-
    17-14-11-12-15-19-24-31-2
    5-20-18-21-26-31/h18,20-2
    1,25-26,32-34,36-40,42-43
    ,45-48H,2-17,19,22-24,27-
    30H2,1H3,(H,41,44)/t32-,3
    3+,34+,36-,37-,38-,39+,40
    -/m0/s1;
    WQDDUOYIJXNUHJ-WVLAUNTOSA-N    		 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO
    [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)
    NC(=O)CCCCCCCCCc2ccccc2; CCCCCCCCCCCCCCC
    (C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCC
    CCCCc2ccccc2)O)O; CCCCCCCCCCCCCC[C@H]([C
    @H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C
    @H](O1)CO)O)O)O)NC(=O)CCCCCCCCCc2ccccc2)
    O)O; CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO
    [CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O
    )CCCCCCCCCc2ccccc2; O=C(NC(COC1OC(C(O)C(
    O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCC
    Cc2ccccc2    		 N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-10-phenyldecanamide;
    (2S,3S,4R)-N-PHENYLDECANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    15609
    C1R
    DB04654
    ZINC000012504451    		 5 C9 H17 N O InChI=1S/C9H17NO/c11-8-2-
    1-3-9-4-6-10-7-5-9/h8-10H
    ,1-7H2;
    HADYAKDSDIXWOF-UHFFFAOYSA-N    		 O=CCCCC1CCNCC1; C1CNCCC1CCCC=O 4-PIPERIDINEBUTYRATE;
    4-PIPERIDIN-4-YLBUTANAL
    15610
    C1S
    ZINC000013311503    		 0 C6 H11 N O2 S2 InChI=1S/C6H11NO2S2/c1-2-
    3-10-11-4-5(7)6(8)9/h2,5H
    ,1,3-4,7H2,(H,8,9)/t5-/m0
    /s1;
    WYQZZUUUOXNSCS-YFKPBYRVSA-N    		 C=CCSSCC(C(=O)O)N; C=CCSSC[C@@H](C(=O)O)
    N; O=C(O)C(N)CSSC\C=C; N[C@@H](CSSCC=C)C
    (O)=O; N[CH](CSSCC=C)C(O)=O    		 3-(prop-2-en-1-yldisulfanyl)-L-alanine
    15611
    C1T
    ZINC000103535247    		 0 C10 H13 N O6 S InChI=1S/C10H13NO6S/c1-3-
    5(12)7(14)9(8(15)6(3)13)1
    8-2-4(11)10(16)17/h4,7,9,
    13-14H,2,11H2,1H3,(H,16,1
    7)/t4-,7+,9-/m0/s1;
    GKLNNAGGKLMDFA-QTLDAMRXSA-N    		 CC1=C(O)C(=O)[CH](SC[CH](N)C(O)=O)[CH](O
    )C1=O; CC1=C(C(=O)C(C(C1=O)O)SCC(C(=O)O)
    N)O; CC1=C(C(=O)[C@H]([C@@H](C1=O)O)SC[C
    @@H](C(=O)O)N)O; CC1=C(O)C(=O)[C@@H](SC[
    C@H](N)C(O)=O)[C@H](O)C1=O    		 S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-L-cysteine
    15612
    C1U    		 2 C18 H26 O6 InChI=1S/C18H26O6/c1-12(1
    9)6-5-9-14(20)8-4-2-3-7-1
    3-10-15(21)11-16(22)17(13
    )18(23)24/h3,7,10-12,14,1
    9-22H,2,4-6,8-9H2,1H3,(H,
    23,24)/b7-3+/t12-,14-/m0/
    s1;
    RSYOKTAWJDYBRR-PMRAARRBSA-N    		 C[C@@H](CCC[C@H](CCC/C=C/c1cc(cc(c1C(=O)
    O)O)O)O)O; C[CH](O)CCC[CH](O)CCCC=Cc1cc(
    O)cc(O)c1C(O)=O; C[C@H](O)CCC[C@@H](O)CC
    C/C=C/c1cc(O)cc(O)c1C(O)=O; CC(CCCC(CCCC
    =Cc1cc(cc(c1C(=O)O)O)O)O)O    		 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
    15613
    C1V
    CHEMBL512504
    ZINC000019862631    		 12 C20 H12 N2 O3 S InChI=1S/C20H12N2O3S/c21-
    9-14-18(24)17-15(10-26-20
    (17)22-19(14)25)12-7-5-11
    (6-8-12)13-3-1-2-4-16(13)
    23/h1-8,10,23H,(H2,22,24,
    25);
    CTESJDQKVOEUOY-UHFFFAOYSA-N    		 Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c3
    4)C#N; N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O
    )cc3)NC4=O; c1ccc(c(c1)c2ccc(cc2)c3csc4c
    3C(=C(C(=O)N4)C#N)O)O    		 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
    15614
    C1W    		 4 C17 H11 Cl2 F N4 O2 InChI=1S/C17H11Cl2FN4O2/c
    18-13-7-11(5-6-12(13)16(2
    5)26)23-17-21-8-14(19)15(
    24-17)22-10-3-1-9(20)2-4-
    10/h1-8H,(H,25,26)(H2,21,
    22,23,24);
    WDFNHFCRBOZIRF-UHFFFAOYSA-N    		 c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O
    )O)Cl)F; OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(
    F)cc3)n2)cc1Cl    		 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
    15615
    C1X
    ZINC000058626959    		 0 C16 H26 N2 O6 S InChI=1S/C16H26N2O6S/c17-
    12(16(23)24)3-1-2-6-18-13
    -9-25-8-10(4-5-14(19)20)1
    1(13)7-15(21)22/h10-12H,1
    -9,17H2,(H,19,20)(H,21,22
    )(H,23,24)/b18-13-/t10-,1
    1-,12+/m1/s1;
    QSTNGCMYNFNDBP-YKZBZZRRSA-N    		 C1C(C(C(=NCCCCC(C(=O)O)N)CS1)CC(=O)O)CCC
    (=O)O; C1[C@H]([C@H](/C(=N\CCCC[C@@H](C(
    =O)O)N)/CS1)CC(=O)O)CCC(=O)O; N[CH](CCCC
    N=C1CSC[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O
    ; N[C@@H](CCCCN=C1CSC[C@@H](CCC(O)=O)[C@
    H]1CC(O)=O)C(O)=O; O=C(O)C(N)CCCC/N=C1/C
    SCC(CCC(=O)O)C1CC(=O)O    		 (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE;
    2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
    15616
    C1Y    		 2 C14 H21 N5 O InChI=1S/C14H21N5O/c1-2-3
    -9-5-19(7-11(9)20)6-10-4-
    16-13-12(10)17-8-18-14(13
    )15/h4,8-9,11,16,20H,2-3,
    5-7H2,1H3,(H2,15,17,18)/t
    9-,11-/m0/s1;
    XCPKSVNKJHKGNS-ONGXEEELSA-N    		 CCC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23;
    c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N; CCC[C
    @H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N; CCC
    C1CN(CC1O)Cc2c[nH]c3c2ncnc3N; CCC[C@H]1C
    N(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol;
    5'-deoxy-5'-Propyl-DADMe-Immucillin-A
    15617
    C1Z
    ZINC000083923877    		 0 C10 H18 N5 O20 P5 InChI=1S/C10H18N5O20P5/c1
    1-10-13-7-4(8(17)14-10)12
    -2-15(7)9-5(16)6(32-39(26
    ,27)33-36(18,19)20)3(31-9
    )1-30-38(24,25)35-40(28,2
    9)34-37(21,22)23/h2-3,5-6
    ,9,16H,1H2,(H,24,25)(H,26
    ,27)(H,28,29)(H2,18,19,20
    )(H2,21,22,23)(H3,11,13,1
    4,17)/t3-,5-,6-,9-/m1/s1;
    KCPMACXZAITQAX-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=
    O)N; NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)
    (=O)O[P](O)(O)=O)[CH]3O)c2N1; NC1=NC(=O)
    c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O
    )(O)=O)[C@H]3O)c2N1; c1nc2c(n1[C@H]3[C@@
    H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O
    )N    		 guanosine 3'-diphosphate 5'-triphosphate
    15618
    C20
    CHEMBL94797
    ZINC000003922084    		 4 C31 H51 N5 O5 InChI=1S/C31H51N5O5/c1-20
    (2)28(32-22(5)37)30(40)34
    -26(17-24-13-9-7-10-14-24
    )27(39)19-36(18-25-15-11-
    8-12-16-25)35-31(41)29(21
    (3)4)33-23(6)38/h7,9-10,1
    3-14,20-21,25-29,39H,8,11
    -12,15-19H2,1-6H3,(H,32,3
    7)(H,33,38)(H,34,40)(H,35
    ,41)/t26-,27-,28-,29-/m0/
    s1;
    JNBVLGDICHLLTN-DZUOILHNSA-N    		 CC(C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[
    CH](O)CN(CC2CCCCC2)NC(=O)[CH](NC(C)=O)C(
    C)C; O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(
    =O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C; CC
    (C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)
    [C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)
    =O)C(C)C; CC(C)C(C(=O)NC(Cc1ccccc1)C(CN(
    CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)
    C; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C
    @H](C[N@](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC
    (=O)C)O)NC(=O)C    		 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL;
    CGP 53820
    15619
    C21
    CHEMBL1222314
    ZINC000000157468    		 14 C5 H4 O2 S InChI=1S/C5H4O2S/c6-5(7)4
    -2-1-3-8-4/h1-3H,(H,6,7);
    QERYCTSHXKAMIS-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)O; OC(=O)c1sccc1; O=C(O)c1
    sccc1    		 THIOPHENE-2-CARBOXYLIC ACID
    15620
    C22
    CHEMBL51989
    ZINC000001529480    		 0 C3 H6 Cl N O2 InChI=1S/C3H6ClNO2/c4-1-2
    (5)3(6)7/h2H,1,5H2,(H,6,7
    )/t2-/m0/s1;
    ASBJGPTTYPEMLP-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)Cl; N[C@@H](CCl)C(O)=O
    ; ClCC(N)C(=O)O; C(C(C(=O)O)N)Cl; N[CH](
    CCl)C(O)=O    		 3-chloro-L-alanine
    15621
    C23
    CHEMBL2171221
    ZINC000095555459    		 3 C23 H25 N O3 InChI=1S/C23H25NO3/c1-16-
    22-20(26-18-12-14-24-15-1
    3-18)8-5-9-21(22)27-23(16
    )19(25)11-10-17-6-3-2-4-7
    -17/h2-9,18,24H,10-15H2,1
    H3;
    ZUAGYVKWPGUWFU-UHFFFAOYSA-N    		 O=C(c3oc2cccc(OC1CCNCC1)c2c3C)CCc4ccccc4
    ; Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4cc
    ccc4; Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)CCc4
    ccccc4    		 1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one
    15622
    C24
    CHEMBL1231568
    ZINC000002043398    		 1 C27 H29 N7 O3 InChI=1S/C27H29N7O3/c1-3-
    37-25(35)13-15-34(23-6-4-
    5-14-30-23)27(36)19-9-12-
    22-21(16-19)32-24(33(22)2
    )17-31-20-10-7-18(8-11-20
    )26(28)29/h4-12,14,16,31H
    ,3,13,15,17H2,1-2H3,(H3,2
    8,29);
    BGLLICFSSKPUMR-UHFFFAOYSA-N    		 CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(
    n3C)CNc4ccc(cc4)C(=N)N; CCOC(=O)CCN(C(=O
    )c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4
    ccccn4; O=C(OCC)CCN(c1ncccc1)C(=O)c4ccc2
    c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4    		 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER
    15623
    C25    		 0 C9 H14 N3 O8 P InChI=1/C9H14N3O8P/c10-5-
    1-2-12(9(15)11-5)8-7(14)6
    (13)4(20-8)3-19-21(16,17)
    18/h1-2,4,6-8,13-14H,3H2,
    (H2,10,11,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1/f/h1
    6-17H,10H2;
    IERHLVCPSMICTF-KWRCWRNTDD    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2OC(C(O)C2O)COP(=O)(O)O    		 CYTIDINE-5'-MONOPHOSPHATE
    15624
    C26
    DB07518
    ZINC000002015520    		 2 C8 H18 O4 S InChI=1S/C8H18O4S/c1-3-5-
    6-8(4-2)7-12-13(9,10)11/h
    8H,3-7H2,1-2H3,(H,9,10,11
    )/t8-/m1/s1;
    MHGOKSLTIUHUBF-MRVPVSSYSA-N    		 O=S(=O)(OCC(CCCC)CC)O; CCCC[CH](CC)CO[S]
    (O)(=O)=O; CCCC[C@@H](CC)COS(=O)(=O)O; C
    CCCC(CC)COS(=O)(=O)O; CCCC[C@@H](CC)CO[S
    ](O)(=O)=O    		 (2R)-2-ETHYL-1-HEXANESULFONIC ACID
    15625
    C27
    CHEMBL239857
    DB07519
    ZINC000011536247    		 1 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c1-21
    (14-19(25)24(2)20(22)23-2
    1)11-10-15-6-4-7-16(12-15
    )17-8-5-9-18(13-17)26-3/h
    4-9,12-13H,10-11,14H2,1-3
    H3,(H2,22,23)/t21-/m1/s1;
    VDFBMQAUECXNKR-OAQYLSRUSA-N    		 O=C3N(C(=NC(CCc2cccc(c1cccc(OC)c1)c2)(C3
    )C)N)C; COc1cccc(c1)c2cccc(CC[C]3(C)CC(=
    O)N(C)C(=N3)N)c2; C[C@]1(CC(=O)N(C(=N1)N
    )C)CCc2cccc(c2)c3cccc(c3)OC; COc1cccc(c1
    )c2cccc(CC[C@]3(C)CC(=O)N(C)C(=N3)N)c2;
    CC1(CC(=O)N(C(=N1)N)C)CCc2cccc(c2)c3cccc
    (c3)OC    		 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
    15626
    C28
    DB07520
    ZINC000016052054    		 2 C19 H26 F4 N4 O4 S InChI=1S/C19H26F4N4O4S/c2
    0-14-3-1-13(2-4-14)16(19(
    21,22)23)25-15(17(28)26-1
    8(12-24)5-6-18)11-32(29,3
    0)27-7-9-31-10-8-27/h1-4,
    15-16,25H,5-12,24H2,(H,26
    ,28)/t15-,16-/m0/s1;
    BJIKKEHGGYGGIX-HOTGVXAUSA-N    		 NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC
    2)N[C@@H](c3ccc(F)cc3)C(F)(F)F; c1cc(ccc
    1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCO
    CC2)C(=O)NC3(CC3)CN)F; O=S(=O)(N1CCOCC1)
    CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F
    )F; NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CC
    OCC2)N[CH](c3ccc(F)cc3)C(F)(F)F; c1cc(cc
    c1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O)
    NC3(CC3)CN)F    		 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
    15627
    C29
    ZINC000004271792    		 2 C10 H11 N O3 InChI=1S/C10H11NO3/c1-11-
    4-5-14-9-6-7(10(12)13)2-3
    -8(9)11/h2-3,6H,4-5H2,1H3
    ,(H,12,13);
    XWYHWMDBIRZPFG-UHFFFAOYSA-N    		 O=C(O)c2ccc1c(OCCN1C)c2; CN1CCOc2cc(ccc1
    2)C(O)=O; CN1CCOc2c1ccc(c2)C(=O)O    		 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
    15628
    C2A
    CHEMBL12957
    ZINC000000164422    		 1 C7 H8 Cl N InChI=1S/C7H8ClN/c8-7-3-1
    -2-6(4-7)5-9/h1-4H,5,9H2;
    BJFPYGGTDAYECS-UHFFFAOYSA-N    		 NCc1cccc(Cl)c1; Clc1cc(ccc1)CN; c1cc(cc(
    c1)Cl)CN    		 1-(3-CHLOROPHENYL)METHANAMINE;
    INHIBITOR OF THROMBIN
    15629
    C2B
    CHEMBL13218
    ZINC000000157594    		 8 C7 H8 Cl N InChI=1S/C7H8ClN/c8-7-3-1
    -6(5-9)2-4-7/h1-4H,5,9H2;
    YMVFJGSXZNNUDW-UHFFFAOYSA-N    		 c1cc(ccc1CN)Cl; Clc1ccc(cc1)CN; NCc1ccc(
    Cl)cc1    		 1-(4-CHLOROPHENYL)METHANAMINE
    15630
    C2C    		 2 Cl Cu2 InChI=1S/ClH.2Cu/h1H;;;
    XYAVAGPUXSMZBF-UHFFFAOYSA-N    		 [Cu][Cl][Cu]; Cl([Cu])[Cu] CU-CL-CU LINKAGE
    15631
    C2D
    DB07521    		 1 C22 H31 Cl2 N5 O S InChI=1S/C22H31Cl2N5OS/c2
    3-16-4-5-19-18(11-16)15(1
    4-31-19)12-25-9-10-29-20(
    24)13-28-21(22(29)30)27-8
    -6-17-3-1-2-7-26-17/h4-5,
    11,14,17,20,22,25-26,30H,
    1-3,6-10,12-13H2,(H,27,28
    )/t17-,20-,22?/m1/s1;
    YHTGPUXGIBWHPN-IKQMYLSPSA-N    		 O[C@H]1N(CCNCc2csc3ccc(Cl)cc23)[C@@H](Cl
    )CN=C1NCC[C@H]4CCCCN4; ClC1N(C(O)C(=NC1)
    NCCC2NCCCC2)CCNCc3c4cc(Cl)ccc4sc3; c1cc2
    c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCC
    N4)Cl; O[CH]1N(CCNCc2csc3ccc(Cl)cc23)[CH
    ](Cl)CN=C1NCC[CH]4CCCCN4    		 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
    15632
    C2E
    CHEMBL1231573
    ZINC000072319544    		 460 C20 H24 N10 O14 P2 InChI=1S/C20H24N10O14P2/c
    21-19-25-13-7(15(33)27-19
    )23-3-29(13)17-9(31)11-5(
    41-17)1-39-45(35,36)44-12
    -6(2-40-46(37,38)43-11)42
    -18(10(12)32)30-4-24-8-14
    (30)26-20(22)28-16(8)34/h
    3-6,9-12,17-18,31-32H,1-2
    H2,(H,35,36)(H,37,38)(H3,
    21,25,27,33)(H3,22,26,28,
    34)/t5-,6-,9-,10-,11-,12-
    ,17-,18-/m1/s1;
    PKFDLKSEZWEFGL-MHARETSRSA-N    		 O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2
    c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O
    )O)N; c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(C
    OP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O
    )O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C@@H]([C
    @H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](
    CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c
    6N=C(NC7=O)N)O)O)N=C(NC2=O)N; NC1=Nc2n(c
    nc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5
    [CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]
    3O)n6cnc7C(=O)NC(=Nc67)N; NC1=Nc2n(cnc2C
    (=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]
    5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C
    @H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N    		 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one);
    c-di-GMP;
    Cyclic diguanosine monophosphate
    15633
    C2F
    CHEMBL1231574
    DB11256
    ZINC000002005305    		 68 C20 H25 N7 O6 InChI=1S/C20H25N7O6/c1-27
    -12(9-23-16-15(27)18(31)2
    6-20(21)25-16)8-22-11-4-2
    -10(3-5-11)17(30)24-13(19
    (32)33)6-7-14(28)29/h2-5,
    12-13,22H,6-9H2,1H3,(H,24
    ,30)(H,28,29)(H,32,33)(H4
    ,21,23,25,26,31)/t12-,13-
    /m0/s1;
    ZNOVTXRBGFNYRX-STQMWFEESA-N    		 CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O)CNC3=C1C(=O)NC(=N3)N; O=C(O)C(NC(
    =O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N
    )C)CCC(=O)O; CN1C(CNC2=C1C(=O)NC(=N2)N)C
    Nc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O; C[N@
    @]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc
    3)C(=O)N[C@@H](CCC(=O)O)C(=O)O; CN1[C@@H
    ](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)
    =O)CNC3=C1C(=O)NC(=N3)N    		 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
    15634
    C2G
    DB02484
    ZINC000008551188    		 8 C12 H21 N3 O13 P2 InChI=1S/C12H21N3O13P2/c1
    3-8-1-2-15(12(20)14-8)11-
    10(19)9(18)7(27-11)5-26-3
    0(23,24)28-29(21,22)25-4-
    6(17)3-16/h1-2,6-7,9-11,1
    6-19H,3-5H2,(H,21,22)(H,2
    3,24)(H2,13,14,20)/t6-,7+
    ,9+,10+,11+/m0/s1;
    HHPOUCCVONEPRK-CNYIRLTGSA-N    		 O=P(O)(OCC(O)CO)OP(=O)(O)OCC2OC(N1C(=O)N
    =C(N)C=C1)C(O)C2O; NC1=NC(=O)N(C=C1)[C@@
    H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[
    C@@H](O)CO)[C@@H](O)[C@H]2O; C1=CN(C(=O)
    N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(
    CO)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H](
    [C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O
    )OC[C@H](CO)O)O)O; NC1=NC(=O)N(C=C1)[CH]
    2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)C
    O)[CH](O)[CH]2O    		 [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER;
    CYTIDINE 5'-DIPHOSPHOGLYCEROL
    15635
    C2H
    CHEMBL116336
    DB15906    		 2 C2 H2 InChI=1S/C2H2/c1-2/h1-2H;
    HSFWRNGVRCDJHI-UHFFFAOYSA-N    		 C#C acetylene;
    ethyne
    15636
    C2I    		 4 C20 H22 N8 O14 P2 InChI=1S/C20H22N8O14P2/c2
    9-11-13-7(39-19(11)27-5-2
    5-9-15(27)21-3-23-17(9)31
    )1-37-43(33,34)42-14-8(2-
    38-44(35,36)41-13)40-20(1
    2(14)30)28-6-26-10-16(28)
    22-4-24-18(10)32/h3-8,11-
    14,19-20,29-30H,1-2H2,(H,
    33,34)(H,35,36)(H,21,23,3
    1)(H,22,24,32)/t7-,8+,11-
    ,12-,13-,14-,19+,20+/m0/s
    1;
    VFTRASQVWRBMKD-PHSICLOESA-N    		 O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](
    O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=
    O)N=CNc45)n6cnc7C(=O)N=CNc67; O[C@H]1[C@
    H]2O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[
    C@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=
    O)N=CNc45)n6cnc7C(=O)N=CNc67; c1nc2c(n1[
    C@H]3[C@H]([C@@H]4[C@H](O3)COP(=O)(O[C@H
    ]5[C@H](COP(=O)(O4)O)O[C@H]([C@H]5O)n6cn
    c7c6NC=NC7=O)O)O)NC=NC2=O; c1nc2c(n1C3C(
    C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)
    n6cnc7c6NC=NC7=O)O)O)NC=NC2=O    		 9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-6-one
    15637
    C2J
    CHEMBL260163
    ZINC000013538580    		 1 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c21-1
    3-6-3-10(4-7-13)12-5-8-14
    -15(9-12)19-20-16(14)18-1
    7(22)11-1-2-11/h3-9,11,21
    H,1-2H2,(H2,18,19,20,22);
    RXQXACYMRVINQU-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc3c(c2)n[nH]c3NC(=O)C4CC4)O
    ; c1(ccc(cc1)c4ccc3c(NC(C2CC2)=O)nnc3c4)
    O; Oc1ccc(cc1)c2ccc3c([nH]nc3c2)NC(=O)C4
    CC4    		 N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide
    15638
    C2K    		 2 C25 H27 Cl F3 N3 O4 InChI=1S/C25H27ClF3N3O4/c
    26-18-11-15-3-6-20(18)35-
    9-1-2-10-36-21-13-16(25(2
    7,28)29)4-5-17(21)22(33)3
    1-19(12-15)23(34)32-24(14
    -30)7-8-24/h3-6,11,13,19H
    ,1-2,7-10,12,14,30H2,(H,3
    1,33)(H,32,34)/t19-/m0/s1;
    BNWIQPLOOOQIPB-IBGZPJMESA-N    		 c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)
    (F)F)C(=O)NC4(CC4)CN)Cl; NCC1(CC1)NC(=O)
    [CH]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(
    F)F)c(Cl)c3; NCC1(CC1)NC(=O)[C@@H]2Cc3cc
    c(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c
    3; c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCC
    O2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl    		 (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
    15639
    C2L
    ZINC000058638685    		 0 C13 H22 N3 O9 P InChI=1S/C13H22N3O9P/c1-7
    -5-16(13(18)15-11(7)14)12
    -9(17)10(23-4-3-22-2)8(25
    -12)6-24-26(19,20)21/h5,8
    -10,12,17H,3-4,6H2,1-2H3,
    (H2,14,15,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    DVYXLKQTQMTZSH-DNRKLUKYSA-N    		 COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)N2C=C(C)C(=NC2=O)N; CC1=CN(C(=O
    )N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(
    =O)(O)O)OCCOC)O; COCCO[CH]1[CH](O)[CH](O
    [CH]1CO[P](O)(O)=O)N2C=C(C)C(=NC2=O)N; O
    =C1N=C(N)C(=CN1C2OC(C(OCCOC)C2O)COP(=O)(
    O)O)C; CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(
    =O)(O)O)OCCOC)O    		 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE
    15640
    C2M
    CHEMBL264373
    DB04655
    ZINC000000001723    		 2 C11 H10 Cl2 N4 InChI=1S/C11H10Cl2N4/c1-5
    -9(10(14)17-11(15)16-5)6-
    2-3-7(12)8(13)4-6/h2-4H,1
    H3,(H4,14,15,16,17);
    VQJHOPSWBGJHQS-UHFFFAOYSA-N    		 Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2; Clc2ccc
    (c1c(nc(nc1C)N)N)cc2Cl; Cc1c(c(nc(n1)N)N
    )c2ccc(c(c2)Cl)Cl    		 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE;
    METOPRINE;
    METHODICHLOROPHEN
    15641
    C2N
    CHEMBL295666
    DB01735
    ZINC000001529479    		 6 C3 H6 Cl N O2 InChI=1S/C3H6ClNO2/c4-1-2
    (5)3(6)7/h2H,1,5H2,(H,6,7
    )/t2-/m1/s1;
    ASBJGPTTYPEMLP-UWTATZPHSA-N    		 N[C@H](CCl)C(O)=O; ClCC(N)C(=O)O; C(C(C(
    =O)O)N)Cl; C([C@H](C(=O)O)N)Cl; N[CH](CC
    l)C(O)=O    		 3-chloro-D-alanine;
    3-CHLOROALANINATE
    15642
    C2O    		 0 Cu2 O InChI=1S/2Cu.O;
    BERDEBHAJNAUOM-UHFFFAOYSA-N    		 [Cu]O[Cu]; O([Cu])[Cu] CU-O-CU LINKAGE
    15643
    C2P
    CHEMBL582887
    DB03765
    ZINC000004096023    		 2 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(20-
    21(16,17)18)6(14)4(3-13)1
    9-8/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    YQUAKORMLHPSLZ-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO)O)OP(=O)(O)O; NC1=NC(=O)N(C=C1)
    [C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[P](O)(
    O)=O; O=C1N=C(N)C=CN1C2OC(C(O)C2OP(=O)(O
    )O)CO; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[C
    H](O)[CH]2O[P](O)(O)=O; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)CO)O)OP(=O)(O)O    		 CYTIDINE-2'-MONOPHOSPHATE
    15644
    C2Q    		 4 C22 H23 N2 O3 S InChI=1S/C22H22N2O3S/c1-1
    3-8-9-14(17-7-5-4-6-16(13
    )17)10-15-11-19(25)24-18(
    22(26)27)12-28-21(24)20(1
    5)23(2)3/h4-9,11,18H,10,1
    2H2,1-3H3,(H,26,27)/p+1/t
    18-/m0/s1;
    JKRFTQGEDGJQEE-SFHVURJKSA-O    		 C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C
    )c4ccccc34)C(O)=O; Cc1ccc(c2c1cccc2)CC3=
    CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O; Cc1cc
    c(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[N
    H+](C)C)C(=O)O; C[NH+](C)C1=C2SC[C@H](N2
    C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O    		 [(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
    15645
    C2R    		 7 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c10-7
    -4(9(15)16)11-2-12(7)8-6(
    14)5(13)3(21-8)1-20-22(17
    ,18)19/h2-3,5-6,8,13-14H,
    1,10H2,(H,15,16)(H2,17,18
    ,19)/t3-,5-,6-,8-/m1/s1;
    XFVULMDJZXYMSG-ZIYNGMLESA-N    		 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(
    =O)O; Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; Nc1n(cnc1C(O)=O)[C
    @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    2O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O
    2)COP(=O)(O)O)O)O)N)C(=O)O; O=C(O)c1ncn(
    c1N)C2OC(C(O)C2O)COP(=O)(O)O    		 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID;
    CAIR;
    4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
    15646
    C2S    		 0 C9 H14 N3 O5 P S2 InChI=1S/C9H14N3O5PS2/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(17-8)4-16-18(15,19)
    20/h1-2,5-6,8,13H,3-4H2,(
    H2,10,11,14)(H2,15,19,20)
    /t5-,6+,8+/m0/s1;
    YPTNEFVBJOMHCI-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(S)=S)O2; NC1=NC(=O)N(C=C1)[C@H]2C[C@
    H](O)[C@@H](CO[P@](O)(S)=S)O2; C1[C@@H](
    [C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)S
    )O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)S
    )O; O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O
    )S    		 CYTIDINE-5'-DITHIOPHOSPHORATE
    15647
    C2T
    ZINC000034156332    		 1 C7 H17 N2 O2 InChI=1S/C7H16N2O2/c1-4-9
    (2,3)8-6-5-7(10)11/h8H,4-
    6H2,1-3H3/p+1;
    VFMQJOHSAQMQEH-UHFFFAOYSA-O    		 O=C(O)CCN[N+](C)(C)CC; CC[N+](C)(C)NCCC(
    O)=O; CC[N+](C)(C)NCCC(=O)O    		 3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid
    15648
    C2U
    CHEMBL449129
    ZINC000000409156    		 3 C7 H4 Cl2 O3 InChI=1S/C7H4Cl2O3/c8-3-1
    -4(7(11)12)6(10)5(9)2-3/h
    1-2,10H,(H,11,12);
    CNJGWCQEGROXEE-UHFFFAOYSA-N    		 OC(=O)c1cc(Cl)cc(Cl)c1O; Clc1cc(Cl)cc(C(
    =O)O)c1O; c1c(cc(c(c1C(=O)O)O)Cl)Cl    		 3,5-dichloro-2-hydroxybenzoic acid
    15649
    C2V
    CHEMBL4215541
    ZINC000082082823    		 2 C21 H21 N5 O S InChI=1S/C21H21N5OS/c1-25
    (2)11-10-22-21(27)16-6-3-
    5-15(13-16)18-14-23-20-9-
    8-17(24-26(18)20)19-7-4-1
    2-28-19/h3-9,12-14H,10-11
    H2,1-2H3,(H,22,27);
    WWJQERVKTFKCOB-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4
    cccs4; CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(
    nn23)c4sccc4; c2c(nn3c(c1cccc(C(=O)NCCN(
    C)C)c1)cnc3c2)c4sccc4    		 N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
    15650
    C2W
    CHEMBL3898304    		 2 C25 H26 Cl N3 O5 InChI=1S/C25H26ClN3O5/c1-
    32-17-5-7-21-18(14-17)23(
    30)28-20(24(31)29-25(15-2
    7)8-9-25)13-16-4-6-22(19(
    26)12-16)34-11-3-2-10-33-
    21/h4-7,12,14,20H,2-3,8-1
    1,13H2,1H3,(H,28,30)(H,29
    ,31)/t20-/m0/s1;
    QAEMDWMOUWWGNG-FQEVSTJZSA-N    		 COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(
    =O)NC4(CC4)C#N)cc3Cl; COc1ccc2c(c1)C(=O)
    NC(Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C
    #N; COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1
    )C(=O)NC4(CC4)C#N)cc3Cl; COc1ccc2c(c1)C(
    =O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)N
    C4(CC4)C#N    		 (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
    15651
    C2X    		 4 C51 H72 N21 O29 P5 InChI=1S/C51H72N21O29P5/c
    1-85-37-34-26(95-48(37)71
    -21-62-32-43(71)64-50(54)
    66-45(32)73)15-91-102(75,
    76)89-9-7-5-4-6-8-88-68-1
    01-106(83,84)100-36-28(94
    -47(39(36)87-3)70-20-61-3
    1-41(53)59-19-60-42(31)70
    )17-93-105(81,82)99-35-27
    (96-49(38(35)86-2)72-22-6
    3-33-44(72)65-51(55)67-46
    (33)74)16-92-103(77,78)97
    -25-13-69(12-24(25)14-90-
    104(79,80)98-34)11-23-10-
    56-30-29(23)57-18-58-40(3
    0)52/h10,18-22,24-28,34-3
    9,47-49,56,68H,4-9,11-17H
    2,1-3H3,(H,75,76)(H,77,78
    )(H,79,80)(H,81,82)(H,83,
    84)(H2,52,57,58)(H2,53,59
    ,60)(H3,54,64,66,73)(H3,5
    5,65,67,74)/t24-,25+,26-,
    27-,28-,34-,35-,36-,37-,3
    8-,39-,47-,48-,49-/m1/s1;
    UYGVCRAKTIGHOS-DFLHJNKYSA-N    		 CO[C@@H]1[C@@H]2O[P@](O)(=O)OC[C@H]3CN(C
    [C@@H]3O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](
    OC)[C@@H]4O[P@](O)(=O)OC[C@H]5O[C@H]([C@
    H](OC)[C@@H]5O[P@@](O)(=O)ONOCCCCCCO[P@]
    (O)(=O)OC[C@H]2O[C@H]1n6cnc7C(=O)N=C(N)N
    c67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C(
    N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13;
    O=P7(O)OCC%13OC(n1c2ncnc(c2nc1)N)C(OC)C
    %13OP(=O)(O)ONOCCCCCCOP(=O)(O)OCC%12OC(n
    3c4NC(=NC(=O)c4nc3)N)C(OC)C%12OP(=O)(O)O
    CC%11C(OP(=O)(O)OCC8OC(n5c6NC(=NC(=O)c6n
    c5)N)C(OC)C8O7)CN(Cc%10c9ncnc(c9nc%10)N)
    C%11; CO[CH]1[CH]2O[P](O)(=O)OC[CH]3CN(C
    [CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](OC)[CH
    ]4O[P](O)(=O)OC[CH]5O[CH]([CH](OC)[CH]5O
    [P](O)(=O)ONOCCCCCCO[P](O)(=O)OC[CH]2O[C
    H]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc8
    9)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[n
    H]c%13c(N)ncnc%12%13; COC1C2C(COP(=O)(OC
    CCCCCONOP(=O)(OC3C(COP(=O)(OC4C(COP(=O)(
    OC5CN(CC5COP(=O)(O2)O)Cc6c[nH]c7c6ncnc7N
    )O)OC(C4OC)n8cnc9c8NC(=NC9=O)N)O)OC(C3OC
    )n2cnc3c2ncnc3N)O)O)OC1n1cnc2c1NC(=NC2=O
    )N; CO[C@@H]1[C@H]2[C@@H](CO[P@@](=O)(OC
    CCCCCONO[P@](=O)(O[C@@H]3[C@@H](CO[P@@](
    =O)(O[C@@H]4[C@@H](CO[P@@](=O)(O[C@H]5CN
    (C[C@@H]5CO[P@@](=O)(O2)O)Cc6c[nH]c7c6nc
    nc7N)O)O[C@H]([C@@H]4OC)n8cnc9c8NC(=NC9=
    O)N)O)O[C@H]([C@@H]3OC)n2cnc3c2ncnc3N)O)
    O)O[C@H]1n1cnc2c1NC(=NC2=O)N    		 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-6-one)
    15652
    C2Y
    CHEMBL2270066
    ZINC000000066126    		 4 C10 H9 N O2 InChI=1S/C10H9NO2/c1-13-1
    0(12)8-6-11-9-5-3-2-4-7(8
    )9/h2-6,11H,1H3;
    QXAUTQFAWKKNLM-UHFFFAOYSA-N    		 COC(=O)c1c[nH]c2c1cccc2; COC(=O)c1c[nH]c
    2ccccc12; c12ncc(c1cccc2)C(=O)OC    		 methyl 1H-indole-3-carboxylate
    15653
    C2Z
    CHEMBL1739997
    ZINC000066114329    		 6 C7 H6 N O6 P InChI=1S/C7H6NO6P/c9-6-3-
    4(8-14-6)5-1-2-7(13-5)15(
    10,11)12/h1-3,9H,(H2,10,1
    1,12);
    BRLJHMCTDKAUAY-UHFFFAOYSA-N    		 c1cc(oc1c2cc(on2)O)P(=O)(O)O; OP(c1ccc(o
    1)c2cc(O)on2)(O)=O; Oc1onc(c1)c2oc(cc2)[
    P](O)(O)=O    		 5-(5-hydroxyl-isoxazol-3-yl)-furan-2-phosphonic acid;
    [5-(5-hydroxy-1,2-oxazol-3-yl)furan-2-yl]phosphonic acid
    15654
    C30    		 1 C38 H65 N O12 P2 InChI=1S/C38H65NO12P2/c1-
    27(2)14-9-15-28(3)16-10-1
    7-29(4)18-11-19-30(5)20-1
    2-21-31(6)22-13-23-32(7)2
    4-25-48-52(44,45)51-53(46
    ,47)50-38-35(39-33(8)41)3
    7(43)36(42)34(26-40)49-38
    /h14,16,18,20,22,24,34-38
    ,40,42-43H,9-13,15,17,19,
    21,23,25-26H2,1-8H3,(H,39
    ,41)(H,44,45)(H,46,47)/b2
    8-16+,29-18+,30-20+,31-22
    -,32-24-/t34-,35-,36-,37-
    ,38-/m1/s1;
    DOEXPFXURIPLFY-QTFKUDQZSA-N    		 C\C(=C\CC/C(C)=C/CCC(C)=[C@H]CC/C(C)=C/C
    CC(=[C@H]CC\C(=C/COP(O)(=O)OP(=O)(O)OC1C
    (C(C(C(CO)O1)O)O)NC(C)=O)C)C)C; CC(=CCC/
    C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\COP
    (=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@
    @H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)
    /C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC
    (C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O; C
    C(C)=CCC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C
    (C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O
    [C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
    C(C)=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC
    (=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O
    )O)NC(=O)C)C)C)C)C)C)C    		 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose
    15655
    C31
    ZINC000058649786    		 0 C12 H21 N4 O8 P InChI=1S/C12H21N4O8P/c13-
    3-1-5-22-10-9(17)7(6-23-2
    5(19,20)21)24-11(10)16-4-
    2-8(14)15-12(16)18/h2,4,7
    ,9-11,17H,1,3,5-6,13H2,(H
    2,14,15,18)(H2,19,20,21)/
    t7-,9-,10-,11-/m1/s1;
    XUVXRCKZTRKVOD-QCNRFFRDSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)
    O)OCCCN; O=C1N=C(N)C=CN1C2OC(C(O)C2OCCCN
    )COP(=O)(O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@
    @H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCCN;
    NCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=
    O)O[C@H]1N2C=CC(=NC2=O)N; NCCCO[CH]1[CH]
    (O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=
    O)N    		 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE
    15656
    C32    		 0 C9 H13 Br N3 O7 P InChI=1/C9H13BrN3O7P/c10-
    4-2-13(9(15)12-8(4)11)7-1
    -5(14)6(20-7)3-19-21(16,1
    7)18/h2,5-7,14H,1,3H2,(H2
    ,11,12,15)(H2,16,17,18)/t
    5-,6+,7+/m0/s1/f/h16-17H,
    11H2;
    PLDRCXOBLRYJSZ-PSXLHVPUDU    		 NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2; C1C(C(OC1N2C=C(C(=NC2
    =O)N)Br)COP(=O)(O)O)O; C1[C@@H]([C@H](O[
    C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O)O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(
    O)O)N; NC1=NC(=O)N(C=C1Br)[CH]2C[CH](O)[
    CH](CO[P](O)(O)=O)O2    		 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15657
    C33
    CHEMBL378356
    ZINC000003934980    		 1 C30 H50 O3 InChI=1S/C30H50O3/c1-7-10
    -24-27(31)19-23(21(3)28(2
    4)32)14-13-22-12-9-18-30(
    6)25(15-16-26(22)30)20(2)
    11-8-17-29(4,5)33/h13-14,
    20,24-28,31-33H,3,7-12,15
    -19H2,1-2,4-6H3/b22-13+,2
    3-14-/t20-,24+,25-,26+,27
    -,28-,30-/m1/s1;
    GMZWKFJQHMQHAO-FMIFKYABSA-N    		 OC1CC(\C(=C)C(O)C1CCC)=C\C=C2/CCCC3(C)C(
    C(C)CCCC(O)(C)C)CCC23; CCC[C@H]1[C@@H](C
    /C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H
    ](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O; CCC[C
    @H]1[C@H](O)CC(=C/C=C/2CCC[C@]3(C)[C@H](
    CC[C@@H]/23)[C@H](C)CCCC(C)(C)O)/C(=C)[C
    @H]1O; CCCC1C(CC(=CC=C2CCCC3(C2CCC3C(C)C
    CCC(C)(C)O)C)C(=C)C1O)O; CCC[CH]1[CH](O)
    CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C)
    CCCC(C)(C)O)C(=C)[CH]1O    		 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPYL-,(1A,2A,3B,5Z,7E)
    15658
    C34
    ZINC000058631886    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-1
    1-8-2-3-13(10(15)12-8)9-4
    -6(14)7(20-9)5-19-21(16,1
    7)18/h2-3,6-7,9,14H,4-5H2
    ,1H3,(H,11,12,15)(H2,16,1
    7,18)/t6-,7+,9+/m0/s1;
    RJSNFYLMWHHPIJ-LKEWCRSYSA-N    		 CNC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)
    O; CNC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H]
    (O2)COP(=O)(O)O)O; CNC1=NC(=O)N(C=C1)[CH
    ]2C[CH](O)[CH](CO[P](O)(O)=O)O2; CNC1=NC
    (=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O2; O=C1N=C(NC)C=CN1C2OC(C(O)C2)C
    OP(=O)(O)O    		 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15659
    C35
    ZINC000098208718    		 2 C37 H51 Cl F N11 O5 InChI=1S/C37H51ClFN11O5/c
    1-6-21(4)30(35(54)46-28(3
    1(40)51)19-23-9-13-25(39)
    14-10-23)48-34(53)29(18-2
    0(2)3)47-33(52)27(8-7-17-
    43-37(41)42)45-36(55)32-4
    4-22(5)50(49-32)26-15-11-
    24(38)12-16-26/h9-16,20-2
    1,27-30H,6-8,17-19H2,1-5H
    3,(H2,40,51)(H,45,55)(H,4
    6,54)(H,47,52)(H,48,53)(H
    4,41,42,43)/t21-,27-,28-,
    29-,30-/m0/s1;
    KPJZLROHGAJEAN-WRTIUAHLSA-N    		 Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(
    =O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/
    N=C(\N)N)CC(C)C)C(C)CC; CC[CH](C)[CH](NC
    (=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC
    (=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH](
    Cc3ccc(F)cc3)C(N)=O; CCC(C)C(C(=O)NC(Cc1
    ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(
    CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)
    C; CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC
    (=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c
    2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(
    N)=O; CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c
    cc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O
    )[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(
    cc3)Cl)C    		 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
    15660
    C36    		 0 C10 H17 F N3 O8 P InChI=1S/C10H17FN3O8P/c11
    -10(4-15)3-14(9(17)13-8(1
    0)12)7-1-5(16)6(22-7)2-21
    -23(18,19)20/h5-7,15-16H,
    1-4H2,(H2,12,13,17)(H2,18
    ,19,20)/t5-,6+,7+,10+/m0/
    s1;
    LOMGOHXNFAWKHS-MPXCPUAZSA-N    		 NC1=NC(=O)N(C[C]1(F)CO)[CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]
    1N2C[C@@](C(=NC2=O)N)(CO)F)COP(=O)(O)O)O
    ; O=C1N=C(N)C(F)(CN1C2OC(C(O)C2)COP(=O)(
    O)O)CO; C1C(C(OC1N2CC(C(=NC2=O)N)(CO)F)C
    OP(=O)(O)O)O; NC1=NC(=O)N(C[C@@]1(F)CO)[
    C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2    		 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15661
    C37    		 0 C9 H13 F N3 O7 P InChI=1S/C9H13FN3O7P/c10-
    4-2-13(9(15)12-8(4)11)7-1
    -5(14)6(20-7)3-19-21(16,1
    7)18/h2,5-7,14H,1,3H2,(H2
    ,11,12,15)(H2,16,17,18)/t
    5-,6+,7+/m0/s1;
    OPBLKWSMVCXQNV-RRKCRQDMSA-N    		 C1C(C(OC1N2C=C(C(=NC2=O)N)F)COP(=O)(O)O)
    O; NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](C
    O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1F)[C@H]
    2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2; C1[C@
    @H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)COP(
    =O)(O)O)O; FC=1C(=NC(=O)N(C=1)C2OC(C(O)C
    2)COP(=O)(O)O)N    		 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15662
    C38
    ZINC000013547846    		 0 C9 H13 I N3 O7 P InChI=1S/C9H13IN3O7P/c10-
    4-2-13(9(15)12-8(4)11)7-1
    -5(14)6(20-7)3-19-21(16,1
    7)18/h2,5-7,14H,1,3H2,(H2
    ,11,12,15)(H2,16,17,18)/t
    5-,6+,7+/m0/s1;
    JYCZFDPCUJKMMG-RRKCRQDMSA-N    		 C1C(C(OC1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)
    O; NC1=NC(=O)N(C=C1I)[C@H]2C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O2; IC=1C(=NC(=O)N(C=1)
    C2OC(C(O)C2)COP(=O)(O)O)N; NC1=NC(=O)N(C
    =C1I)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2;
    C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)
    I)COP(=O)(O)O)O    		 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15663
    C39
    ZINC000014966186    		 2 C27 H47 N3 O5 InChI=1S/C27H47N3O5/c1-6-
    7-13-29-26(32)20(4)16-24(
    31)23(28)17-21(19(2)3)18-
    30-27(33)22-11-8-9-12-25(
    22)35-15-10-14-34-5/h8-9,
    11-12,19-21,23-24,31H,6-7
    ,10,13-18,28H2,1-5H3,(H,2
    9,32)(H,30,33)/t20-,21-,2
    3+,24+/m1/s1;
    JYPXLSXKONMTFW-HTDNTCHWSA-N    		 O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c
    1ccccc1OCCCOC; CCCCNC(=O)C(C)CC(C(CC(CNC
    (=O)c1ccccc1OCCCOC)C(C)C)N)O; CCCCNC(=O)
    [C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1cc
    ccc1OCCCOC)C(C)C)N)O; CCCCNC(=O)[C@H](C)
    C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1
    OCCCOC)C(C)C; CCCCNC(=O)[CH](C)C[CH](O)[
    CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C    		 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
    15664
    C3A
    ZINC000038450876    		 8 C31 H35 N5 O5 InChI=1S/C31H35N5O5/c1-2-
    15-40-31(39)34-26(12-9-21
    -13-14-32-19-21)28(37)29-
    35-27(41-36-29)16-20-7-10
    -22(11-8-20)30(38)33-25-1
    7-23-5-3-4-6-24(23)18-25/
    h2-8,10-11,21,25-26,32H,1
    ,9,12-19H2,(H,33,38)(H,34
    ,39)/t21-,26-/m1/s1;
    YCRRSNQAJBEKFO-QFQXNSOFSA-N    		 C=CCOC(=O)N[CH](CC[CH]1CCNC1)C(=O)c2noc(
    Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2; C=CCO
    C(=O)NC(CCC1CCNC1)C(=O)c2nc(on2)Cc3ccc(c
    c3)C(=O)NC4Cc5ccccc5C4; O=C(c1nc(on1)Cc4
    ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OC\C
    =C)CCC5CCNC5; C=CCOC(=O)N[C@H](CC[C@@H]1
    CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4C
    c5ccccc5C4; C=CCOC(=O)N[C@H](CC[C@@H]1CC
    NC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccc
    cc5C4)n2    		 ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE
    15665
    C3B
    CHEMBL1096136
    ZINC000039040548    		 1 C10 H15 N3 O6 InChI=1S/C10H15N3O6/c11-5
    -1-2-13(10(18)12-5)9-8(17
    )7(16)6(15)4(3-14)19-9/h1
    -2,4,6-9,14-17H,3H2,(H2,1
    1,12,18)/t4-,6-,7+,8-,9-/
    m1/s1;
    YYUQXKHCNLFJNF-DDIGBBAMSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]2O; O=C1N=C(N)C=CN1C2OC(
    C(O)C(O)C2O)CO; C1=CN(C(=O)N=C1N)C2C(C(C
    (C(O2)CO)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[
    C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O; NC
    1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]
    (O)[CH]2O    		 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one;
    1-D-glucopyranosyl-cytosine;
    4-amino-1-beta-D-glucosylpyrimidin-2(1H)-one;
    4-amino-1-D-glucosylpyrimidin-2(1H)-one;
    4-amino-1-glucosylpyrimidin-2(1H)-one
    15666
    C3D
    CHEMBL328190
    DB06202
    ZINC000003918428    		 7 C28 H31 N O2 InChI=1S/C28H31NO2/c30-24
    -11-15-27-23(20-24)10-14-
    26(21-6-2-1-3-7-21)28(27)
    22-8-12-25(13-9-22)31-19-
    18-29-16-4-5-17-29/h1-3,6
    -9,11-13,15,20,26,28,30H,
    4-5,10,14,16-19H2/t26-,28
    +/m1/s1;
    GXESHMAMLJKROZ-IAPPQJPRSA-N    		 Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc
    (OCCN5CCCC5)cc4; c1ccc(cc1)C2CCc3cc(ccc3
    C2c4ccc(cc4)OCCN5CCCC5)O; c1ccc(cc1)[C@H
    ]2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCC5)
    O; O(c1ccc(cc1)C4c2ccc(O)cc2CCC4c3ccccc3
    )CCN5CCCC5; Oc1ccc2[CH]([CH](CCc2c1)c3cc
    ccc3)c4ccc(OCCN5CCCC5)cc4    		 (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL;
    Lasofoxifene
    15667
    C3E
    CHEMBL4110750    		 3 C24 H22 Cl N3 O4 InChI=1S/C24H22ClN3O4/c25
    -18-13-16-7-8-21(18)32-12
    -4-3-11-31-20-6-2-1-5-17(
    20)22(29)27-19(14-16)23(3
    0)28-24(15-26)9-10-24/h1-
    8,13,19H,9-12,14H2,(H,27,
    29)(H,28,30)/b4-3+/t19-/m
    0/s1;
    DAGMBGOOMHAGIF-RTLBZRNLSA-N    		 c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)O
    C/C=C/CO2)C(=O)NC4(CC4)C#N; Clc1cc2C[C@H
    ](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(
    CC4)C#N; c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)
    Cl)OCC=CCO2)C(=O)NC4(CC4)C#N; Clc1cc2C[C
    H](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(C
    C4)C#N    		 (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
    15668
    C3F
    ZINC000095921115    		 1 C16 H17 N5 O4 InChI=1S/C16H17N5O4/c1-8-
    6-10-11(7-9(8)2)21(5-3-4-
    17-16(24)25)13-12(18-10)1
    4(22)20-15(23)19-13/h6-7,
    17H,3-5H2,1-2H3,(H,24,25)
    (H,20,22,23);
    SDVCPFDZIJESAH-UHFFFAOYSA-N    		 Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCNC(O)=O)c2
    cc1C; O=C(O)NCCCN2C3=NC(=O)NC(=O)C3=Nc1c
    c(c(cc12)C)C; Cc1cc2c(cc1C)N(C3=NC(=O)NC
    (=O)C3=N2)CCCNC(=O)O    		 3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid
    15669
    C3G
    CHEMBL495244
    ZINC000004027679    		 8 C12 H13 N O9 InChI=1S/C12H13NO9/c14-7-
    8(15)10(11(17)18)22-12(9(
    7)16)21-6-3-1-5(2-4-6)13(
    19)20/h1-4,7-10,12,14-16H
    ,(H,17,18)/t7-,8-,9+,10-,
    12+/m0/s1;
    QSUILVWOWLUOEU-GOVZDWNOSA-N    		 c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O
    )O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[C@@H
    ]([C@H]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
    ; c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)C(=O)O)O)O)O; O[CH]1
    [CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(c
    c2)[N+]([O-])=O; C(=O)(O)C1C(C(C(C(O1)Oc
    2ccc([N+](=O)[O-])cc2)O)O)O    		 4-nitrophenyl beta-D-glucopyranosiduronic acid;
    4-nitrophenyl beta-D-glucosiduronic acid;
    4-nitrophenyl D-glucosiduronic acid;
    4-nitrophenyl glucosiduronic acid
    15670
    C3H    		 1 C12 H24 N2 O4 S InChI=1S/C12H24N2O4S/c1-3
    -4-12(2,5-6-15)19-8-9(13)
    11(18)14-7-10(16)17/h9,15
    H,3-8,13H2,1-2H3,(H,14,18
    )(H,16,17)/t9-,12-/m0/s1;
    FIKNGFBNGIHRJV-CABZTGNLSA-N    		 CCCC(C)(CCO)SCC(C(=O)NCC(=O)O)N; CCC[C@@
    ](C)(CCO)SC[C@H](N)C(=O)NCC(O)=O; CCC[C@
    @](C)(CCO)SC[C@@H](C(=O)NCC(=O)O)N; CCC[
    C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O    		 2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
    15671
    C3I
    CHEMBL1700017
    ZINC000006875418    		 1 C22 H26 N2 O3 InChI=1S/C22H26N2O3/c1-24
    (16-20(25)23-18-10-12-19(
    27-2)13-11-18)21(26)22(14
    -6-7-15-22)17-8-4-3-5-9-1
    7/h3-5,8-13H,6-7,14-16H2,
    1-2H3,(H,23,25);
    DKCHMKRLQSFONS-UHFFFAOYSA-N    		 COc1ccc(NC(=O)CN(C)C(=O)C2(CCCC2)c3ccccc
    3)cc1; O=C(N(C)CC(=O)Nc1ccc(OC)cc1)C1(CC
    CC1)c1ccccc1; CN(CC(=O)Nc1ccc(cc1)OC)C(=
    O)C2(CCCC2)c3ccccc3    		 N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
    15672
    C3J
    CHEMBL4065346    		 2 C24 H23 F2 N5 O InChI=1S/C24H23F2N5O/c1-2
    7-24(32)20-12-28-21-6-5-1
    6(9-18(20)21)31-7-3-4-14-
    8-17(15-11-29-30(2)13-15)
    19(23(25)26)10-22(14)31/h
    5-6,8-13,23,28H,3-4,7H2,1
    -2H3,(H,27,32);
    PQVUDEGEQFDCRY-UHFFFAOYSA-N    		 CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn
    (C)c5)c(cc34)C(F)F; CNC(=O)c1c[nH]c2c1cc
    (cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F;
    c2c1c(c(cn1)C(NC)=O)cc(c2)N5CCCc4c5cc(C(
    F)F)c(c3cnn(c3)C)c4    		 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
    15673
    C3K    		 4 C25 H35 N5 O4 InChI=1S/C25H35N5O4/c1-4-
    21(31)27-15-18-10-11-19-1
    2-13-20(24(33)28-14-17-8-
    6-5-7-9-17)30(19)25(34)22
    (18)29-23(32)16(2)26-3/h5
    -9,12-13,16,18-20,22,26H,
    4,10-11,14-15H2,1-3H3,(H,
    27,31)(H,28,33)(H,29,32)/
    t16-,18+,19-,20-,22-/m0/s
    1;
    JUEBKGOOCOQQTH-ZFVOUSBOSA-N    		 CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH]
    1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3; CCC(=O
    )NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1N
    C(=O)[C@H](C)NC)C(=O)NCc3ccccc3; CCC(=O)
    NCC1CCC2C=CC(N2C(=O)C1NC(=O)C(C)NC)C(=O)
    NCc3ccccc3    		 (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide
    15674
    C3L    		 4 C18 H26 O6 InChI=1S/C18H26O6/c1-12(1
    9)6-5-9-14(20)8-4-2-3-7-1
    3-10-15(21)11-16(22)17(13
    )18(23)24/h3,7,10-12,14,1
    9-22H,2,4-6,8-9H2,1H3,(H,
    23,24)/b7-3+/t12-,14+/m0/
    s1;
    RSYOKTAWJDYBRR-QDKLYSGJSA-N    		 C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(
    O)=O; C[C@@H](CCC[C@@H](CCC/C=C/c1cc(cc(
    c1C(=O)O)O)O)O)O; C[C@H](O)CCC[C@H](O)CC
    C/C=C/c1cc(O)cc(O)c1C(O)=O; CC(CCCC(CCCC
    =Cc1cc(cc(c1C(=O)O)O)O)O)O    		 2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
    15675
    C3M
    CHEMBL204086
    DB07522
    ZINC000013681950    		 1 C20 H22 N2 O3 S InChI=1S/C20H22N2O3S/c21-
    19(12-15-6-2-1-3-7-15)20(
    23)14-22-26(24,25)18-11-1
    0-16-8-4-5-9-17(16)13-18/
    h1-11,13,19-20,22-23H,12,
    14,21H2/t19-,20+/m0/s1;
    QSSWSEQPKCCATQ-VQTJNVASSA-N    		 N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c
    2ccc3ccccc3c2; c1ccc(cc1)CC(C(CNS(=O)(=O
    )c2ccc3ccccc3c2)O)N; c1ccc(cc1)C[C@@H]([
    C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N; N[C
    H](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3c
    cccc3c2; O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(
    N)Cc3ccccc3    		 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE;
    INHIBITOR OF THROMBIN
    15676
    C3O
    ZINC000034150376    		 1 C30 H50 O4 InChI=1S/C30H50O4/c1-7-18
    -34-28-26(31)19-23(21(3)2
    7(28)32)13-12-22-11-9-17-
    30(6)24(14-15-25(22)30)20
    (2)10-8-16-29(4,5)33/h12-
    13,20,24-28,31-33H,3,7-11
    ,14-19H2,1-2,4-6H3/b22-12
    +,23-13-/t20-,24-,25+,26-
    ,27-,28+,30-/m1/s1;
    DSWDAXGEZVIPHP-BRDKTQIRSA-N    		 CCCO[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH](
    CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O;
    CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3(
    C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O)
    C(=C)[C@H]1O; CCCO[C@H]1[C@@H](C/C(=C/C=
    C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC
    (C)(C)O)C)/C(=C)[C@H]1O)O; O(CCC)C3C(O)C
    (\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CC
    C12)CC3O)=C; CCCOC1C(CC(=CC=C2CCCC3(C2CC
    C3C(C)CCCC(C)(C)O)C)C(=C)C1O)O    		 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E)
    15677
    C3P
    CHEMBL258728
    DB01961
    ZINC000004096919    		 9 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-6(14)
    7(4(3-13)19-8)20-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    UOOOPKANIPLQPU-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)
    O)O; O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2
    O)CO; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@
    H]([C@H](O2)CO)OP(=O)(O)O)O; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[C
    H]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)
    [C@@H](O[P](O)(O)=O)[C@H]2O    		 CYTIDINE-3'-MONOPHOSPHATE
    15678
    C3Q    		 0 C33 H49 N3 O3 S InChI=1S/C33H49N3O3S/c1-3
    6(2)30-13-9-12-29-28(30)1
    1-10-14-31(29)40(38,39)35
    -18-8-6-4-3-5-7-17-34-32(
    37)15-16-33-22-25-19-26(2
    3-33)21-27(20-25)24-33/h9
    -14,25-27,35H,3-8,15-24H2
    ,1-2H3,(H,34,37)/t25-,26+
    ,27-,33+;
    WYIWVDLFMCQXIE-ITPBCFKRSA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCN
    C(=O)CC[C]34C[CH]5[CH2]C([CH2][CH](C5)C3
    )C4; O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCC
    CCCCNC(=O)CCC35CC4CC(CC(C3)C4)C5; CN(C)c
    1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CCC
    34CC5CC(C3)CC(C5)C4    		 N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
    15679
    C3R
    CHEMBL4571710
    ZINC000169654922    		 4 C25 H40 O8 InChI=1S/C25H40O8/c1-14-8
    -7-9-15(2)24(33-25(31)23(
    30)19(26)11-10-14)17(4)12
    -16(3)22(29)18(5)20(32-6)
    13-21(27)28/h10-12,14-16,
    18-20,23-24,26,30H,7-9,13
    H2,1-6H3,(H,27,28)/b11-10
    +,17-12+/t14-,15+,16-,18-
    ,19-,20-,23-,24+/m1/s1;
    WCKOGWVWLFJJJX-ZCXGUVEESA-N    		 CO[C@H](CC(O)=O)[C@@H](C)C(=O)[C@H](C)\C
    =C(C)\[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[
    C@H](C)CCC[C@@H]1C; CC1CCCC(C(OC(=O)C(C(
    C=C1)O)O)C(=CC(C)C(=O)C(C)C(CC(=O)O)OC)C
    )C; CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C=
    C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)C
    CC[CH]1C; C[C@@H]\1CCC[C@@H]([C@H](OC(=O
    )[C@@H]([C@@H](/C=C1)O)O)/C(=C/[C@@H](C)
    C(=O)[C@H](C)[C@@H](CC(=O)O)OC)/C)C    		 Carolacton
    15680
    C3S
    CHEMBL1231592
    DB01990
    ZINC000012494196    		 15 C27 H46 O4 S InChI=1S/C27H46O4S/c1-18(
    2)7-6-8-19(3)23-11-12-24-
    22-10-9-20-17-21(31-32(28
    ,29)30)13-15-26(20,4)25(2
    2)14-16-27(23,24)5/h9,18-
    19,21-25H,6-8,10-17H2,1-5
    H3,(H,28,29,30)/t19-,21+,
    22+,23-,24+,25+,26+,27-/m
    1/s1;
    BHYOQNUELFTYRT-DPAQBDIFSA-N    		 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[C
    H](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O;
    O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC
    (C)C)CC1)(C)CCC23)C4)C; CC(C)CCC[C@@H](C
    )[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]
    4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; CC(C)
    CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(
    =O)(=O)O)C)C; CC(C)CCC[C@@H](C)[C@H]1CC[
    C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C
    C[C@@H](C4)OS(=O)(=O)O)C)C    		 CHOLEST-5-EN-3-YL HYDROGEN SULFATE;
    CHOLESTEROL-SULFATE
    15681
    C3T    		 13 C27 H42 N4 O4 InChI=1S/C27H42N4O4/c1-6-
    21(28-5)24(33)30-23-18(16
    -32)9-12-20-13-14-22(31(2
    0)26(23)35)25(34)29-15-17
    -7-10-19(11-8-17)27(2,3)4
    /h7-8,10-11,18,20-23,28,3
    2H,6,9,12-16H2,1-5H3,(H,2
    9,34)(H,30,33)/t18-,20+,2
    1+,22+,23+/m1/s1;
    NJWOUDIHXORURQ-PMAMDCHESA-N    		 CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NCc3cc
    c(cc3)C(C)(C)C)CO)NC; CC[C@H](NC)C(=O)N[
    C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(
    =O)NCc3ccc(cc3)C(C)(C)C; CC[CH](NC)C(=O)
    N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)
    NCc3ccc(cc3)C(C)(C)C; CC[C@@H](C(=O)N[C@
    H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc
    3ccc(cc3)C(C)(C)C)CO)NC
    15682
    C3U
    CHEMBL1797265
    ZINC000001648221    		 1 C7 H7 Cl InChI=1S/C7H7Cl/c1-6-4-2-
    3-5-7(6)8/h2-5H,1H3;
    IBSQPLPBRSHTTG-UHFFFAOYSA-N    		 Cc1ccccc1Cl 1-chloranyl-2-methyl-benzene;
    1-Chloro-2-methylbenzene
    15683
    C3V
    CHEMBL4081585    		 1 C22 H20 F2 N4 O S InChI=1S/C22H20F2N4OS/c1-
    26-12-14(11-25-26)16-8-13
    -4-3-7-28(18(13)10-17(16)
    21(23)24)15-5-6-20-19(9-1
    5)27(2)22(29)30-20/h5-6,8
    -12,21H,3-4,7H2,1-2H3;
    WJHMCLBLUFFBIF-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c
    (c4)N(C(=O)S5)C; Cn1cc(cn1)c2cc3CCCN(c4c
    cc5SC(=O)N(C)c5c4)c3cc2C(F)F; c1(cn(C)nc
    1)c2cc3CCCN(c3cc2C(F)F)c4cc5c(cc4)SC(N5C
    )=O    		 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
    15684
    C3W    		 4 C12 H12 F N O4 InChI=1S/C12H12FNO4/c1-14
    (11(16)6-10(15)12(17)18)7
    -8-2-4-9(13)5-3-8/h2-5H,6
    -7H2,1H3,(H,17,18);
    NPHNLROPKUDMST-UHFFFAOYSA-N    		 CN(Cc1ccc(cc1)F)C(=O)CC(=O)C(=O)O; CN(Cc
    1ccc(F)cc1)C(=O)CC(=O)C(O)=O    		 4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
    15685
    C3X
    ZINC000033821240    		 1 C8 H14 O6 InChI=1S/C8H14O6/c9-5-3-1
    4-8(7(11)6(5)10)13-2-4-1-
    12-4/h4-11H,1-3H2/t4-,5-,
    6+,7-,8-/m1/s1;
    JKWGJZWJCPSTJC-JAJWTYFOSA-N    		 C1C(O1)COC2C(C(C(CO2)O)O)O; O(CC1OC1)C2O
    CC(O)C(O)C2O; C1[C@@H](O1)CO[C@H]2[C@@H]
    ([C@H]([C@@H](CO2)O)O)O; O[CH]1CO[CH](OC
    [CH]2CO2)[CH](O)[CH]1O; O[C@@H]1CO[C@@H]
    (OC[C@H]2CO2)[C@H](O)[C@H]1O    		 (2R)-oxiran-2-ylmethyl beta-D-xylopyranoside;
    2,3-EPOXYPROPYL-BETA-D-XYLOSIDE;
    (2R)-oxiran-2-ylmethyl beta-D-xyloside;
    (2R)-oxiran-2-ylmethyl D-xyloside;
    (2R)-oxiran-2-ylmethyl xyloside
    15686
    C3Y
    ZINC000064426402    		 0 C5 H12 N2 O4 S InChI=1S/C5H12N2O4S/c1-5(
    10,7-11)12-2-3(6)4(8)9/h3
    ,7,10-11H,2,6H2,1H3,(H,8,
    9)/t3-,5-/m0/s1;
    XIYHYGCLIYYYPL-UCORVYFPSA-N    		 CC(NO)(O)SCC(C(=O)O)N; C[C@](NO)(O)SC[C@
    @H](C(=O)O)N; C[C@@](O)(NO)SC[C@H](N)C(O
    )=O; C[C](O)(NO)SC[CH](N)C(O)=O; O=C(O)C
    (N)CSC(O)(NO)C    		 S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
    15687
    C3Z
    CHEMBL3916268    		 1 C23 H18 N4 O InChI=1S/C23H18N4O/c28-23
    -15-21-18(20(25-26-21)13-
    16-7-3-1-4-8-16)14-19(23)
    22-11-12-24-27(22)17-9-5-
    2-6-10-17/h1-12,14-15,28H
    ,13H2,(H,25,26);
    XBGRZWVCOXMUCW-UHFFFAOYSA-N    		 Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccc
    cc5; c1ccc(cc1)Cc2c3cc(c(cc3n[nH]2)O)c4c
    cnn4c5ccccc5    		 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
    15688
    C40
    ZINC000014966182    		 1 C25 H43 N3 O5 InChI=1S/C25H43N3O5/c1-5-
    6-12-27-24(30)19(3)16-22(
    29)21(26)15-18(2)17-28-25
    (31)20-10-7-8-11-23(20)33
    -14-9-13-32-4/h7-8,10-11,
    18-19,21-22,29H,5-6,9,12-
    17,26H2,1-4H3,(H,27,30)(H
    ,28,31)/t18-,19-,21+,22+/
    m1/s1;
    HCEVFKSMFFEYMG-WKDRNLAYSA-N    		 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)
    CNC(=O)c1ccccc1OCCCOC; O=C(NCCCC)C(C)CC(
    O)C(N)CC(C)CNC(=O)c1ccccc1OCCCOC; CCCCNC
    (=O)C(C)CC(C(CC(C)CNC(=O)c1ccccc1OCCCOC)
    N)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N
    )C[C@@H](C)CNC(=O)c1ccccc1OCCCOC; CCCCNC
    (=O)[C@H](C)C[C@@H]([C@H](C[C@@H](C)CNC(
    =O)c1ccccc1OCCCOC)N)O    		 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
    15689
    C41
    CHEMBL1639
    DB09026
    ZINC000004393164    		 2 C30 H53 N3 O6 InChI=1S/C30H53N3O6/c1-19
    (2)22(14-21-10-11-26(38-8
    )27(15-21)39-13-9-12-37-7
    )16-24(31)25(34)17-23(20(
    3)4)28(35)33-18-30(5,6)29
    (32)36/h10-11,15,19-20,22
    -25,34H,9,12-14,16-18,31H
    2,1-8H3,(H2,32,36)(H,33,3
    5)/t22-,23-,24-,25-/m0/s1;
    UXOWGYHJODZGMF-QORCZRPOSA-N    		 CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H
    ]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O
    )N)O)N; O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O
    )C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1; CC(
    C)C(Cc1ccc(c(c1)OCCCOC)OC)CC(C(CC(C(C)C)
    C(=O)NCC(C)(C)C(=O)N)O)N; COCCCOc1cc(C[C
    H](C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C
    )(C)C(N)=O)C(C)C)ccc1OC; COCCCOc1cc(C[C@
    @H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O
    )NCC(C)(C)C(N)=O)C(C)C)ccc1OC    		 ALISKIREN
    15690
    C42
    ZINC000058638384    		 0 C9 H15 N4 O6 P InChI=1S/C9H15N4O6P/c10-5
    -3-8(13-2-1-7(11)12-9(13)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-6,8H,3-4,10H2,(H
    2,11,12,14)(H2,15,16,17)/
    t5-,6+,8+/m0/s1;
    DLMWQJIDSZFHEV-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)N;
    C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO
    P(=O)(O)O)N; N[CH]1C[CH](O[CH]1CO[P](O)(
    O)=O)N2C=CC(=NC2=O)N; O=C1N=C(N)C=CN1C2O
    C(C(N)C2)COP(=O)(O)O; N[C@H]1C[C@@H](O[C
    @@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N    		 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15691
    C43
    ZINC000058631890    		 0 C12 H20 N3 O9 P InChI=1S/C12H20N3O9P/c1-2
    1-4-5-22-10-9(16)7(6-23-2
    5(18,19)20)24-11(10)15-3-
    2-8(13)14-12(15)17/h2-3,7
    ,9-11,16H,4-6H2,1H3,(H2,1
    3,14,17)(H2,18,19,20)/t7-
    ,9-,10-,11-/m1/s1;
    XQYCHAUACFLMBW-QCNRFFRDSA-N    		 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1N2C=CC(=NC2=O)N; COCCOC1C(C(OC1N
    2C=CC(=NC2=O)N)COP(=O)(O)O)O; COCCO[CH]1
    [CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=
    NC2=O)N; COCCO[C@@H]1[C@@H]([C@H](O[C@H]
    1N2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=P(O)(O
    )OCC2OC(N1C(=O)N=C(N)C=C1)C(OCCOC)C2O    		 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE
    15692
    C44
    ZINC000016052610    		 2 C33 H42 N4 O4 S InChI=1S/C33H42N4O4S/c1-2
    -34-27-20-26(21-28(22-27)
    37-17-8-9-18-42(37,40)41)
    33(39)36-31(19-24-11-4-3-
    5-12-24)32(38)23-35-30-16
    -10-14-25-13-6-7-15-29(25
    )30/h3-7,11-13,15,20-22,3
    0-32,34-35,38H,2,8-10,14,
    16-19,23H2,1H3,(H,36,39)/
    t30-,31-,32+/m0/s1;
    OAOKRIOFVOASEG-OWHBQTKESA-N    		 CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3
    ccccc3)C(CNC4CCCc5c4cccc5)O; O=S5(=O)N(c
    4cc(C(=O)NC(Cc1ccccc1)C(O)CNC3c2ccccc2CC
    C3)cc(NCC)c4)CCCC5; CCNc1cc(cc(c1)[N@@]2
    CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@
    H](CN[C@H]4CCCc5c4cccc5)O; CCNc1cc(cc(c1
    )C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH]3CCCc
    4ccccc34)N5CCCC[S]5(=O)=O; CCNc1cc(cc(c1
    )C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3
    CCCc4ccccc34)N5CCCC[S]5(=O)=O    		 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
    15693
    C45    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    9-12-8-2-3-13(10(15)11-8)
    9-4-6(14)7(21-9)5-20-22(1
    6,17)18/h2-3,6-7,9,14H,4-
    5H2,1H3,(H,11,12,15)(H2,1
    6,17,18)/t6-,7+,9+/m0/s1;
    GCOHQLVAXYZLMM-LKEWCRSYSA-N    		 CONC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O
    )O; CONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2; CONC1=NC(=O)N(C=C1)[C
    @H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2; CO
    NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)
    COP(=O)(O)O)O; O=C1N=C(NOC)C=CN1C2OC(C(O
    )C2)COP(=O)(O)O    		 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15694
    C46
    ZINC000058638385    		 0 C11 H16 N3 O8 P InChI=1S/C11H16N3O8P/c15-
    7-3-9(22-8(7)5-21-23(17,1
    8)19)14-4-6-1-2-20-13-10(
    6)12-11(14)16/h4,7-9,15H,
    1-3,5H2,(H,12,13,16)(H2,1
    7,18,19)/t7-,8+,9+/m0/s1;
    XJTHSWZLLXTCDX-DJLDLDEBSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =C3CCONC3=NC2=O; O=P(O)(O)OCC3OC(N1C=C2C
    (=NC1=O)NOCC2)CC3O; C1CONC2=NC(=O)N(C=C2
    1)C3CC(C(O3)COP(=O)(O)O)O; O[CH]1C[CH](O
    [CH]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O; C
    1CONC2=NC(=O)N(C=C21)[C@H]3C[C@@H]([C@H]
    (O3)COP(=O)(O)O)O    		 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTIDINE)-5'-MONOPHOSPHATE
    15695
    C47
    CHEMBL1231601
    ZINC000003824774    		 2 C27 H43 N3 O5 InChI=1S/C27H43N3O5/c1-6-
    7-12-29-25(33)18(2)13-23(
    31)21(28)15-27(3,4)16-24(
    32)30-17-20(26(34)35-5)14
    -19-10-8-9-11-22(19)30/h8
    -11,18,20-21,23,31H,6-7,1
    2-17,28H2,1-5H3,(H,29,33)
    /t18-,20-,21+,23+/m1/s1;
    VROPGBJWKDHPPG-WQJYWUQFSA-N    		 CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C
    )(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC;
    CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)(C)
    CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)N)O;
    CCCCNC(=O)[CH](C)C[CH](O)[CH](N)CC(C)(C)
    CC(=O)N1C[CH](Cc2ccccc12)C(=O)OC; CCCCNC
    (=O)C(C)CC(C(CC(C)(C)CC(=O)N1CC(Cc2c1ccc
    c2)C(=O)OC)N)O; O=C(NCCCC)C(C)CC(O)C(N)C
    C(C)(C)CC(=O)N2c1ccccc1CC(C(=O)OC)C2    		 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE
    15696
    C48
    DB02140
    ZINC000003872096    		 1 C22 H26 N4 O4 InChI=1S/C22H26N4O4/c1-26
    (2)22(30)18(14-16-8-4-3-5
    -9-16)25-21(29)19(27)15-2
    0(28)24-13-11-17-10-6-7-1
    2-23-17/h3-10,12,18H,11,1
    3-15H2,1-2H3,(H,24,28)(H,
    25,29)/t18-/m0/s1;
    ZPFPZRVOBBMZMP-SFHVURJKSA-N    		 CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(
    =O)NCCc2ccccn2; CN(C)C(=O)C(Cc1ccccc1)NC
    (=O)C(=O)CC(=O)NCCc2ccccn2; CN(C)C(=O)[C
    H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn
    2; O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncc
    cc1)Cc2ccccc2    		 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE
    15697
    C49
    ZINC000098208719    		 0 C10 H15 F N3 O7 P S InChI=1S/C10H15FN3O7PS/c1
    -10(11)7(12)13-9(16)14(8(
    10)23)6-2-4(15)5(21-6)3-2
    0-22(17,18)19/h4-6,15H,2-
    3H2,1H3,(H2,12,13,16)(H2,
    17,18,19)/t4-,5+,6+,10+/m
    0/s1;
    YTBJQSMBUHMWBV-AVAJSQPUSA-N    		 [H]N=C1C(C(=S)N(C(=O)N1)C2CC(C(O2)COP(=O
    )(O)O)O)(C)F; C[C]1(F)C(=N)NC(=O)N([CH]2
    C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=S; C[C@
    @]1(F)C(=N)NC(=O)N([C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2)C1=S; [H]/N=C/1\[C@@](
    C(=S)N(C(=O)N1)C2C[C@@H]([C@H](O2)COP(=O
    )(O)O)O)(C)F; O=C1N(C(=S)C(F)(C(=[N@H])N
    1)C)C2OC(C(O)C2)COP(=O)(O)O    		 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15698
    C4A
    CHEMBL214368
    ZINC000014955383    		 4 C28 H33 N5 O5 InChI=1S/C28H33N5O5/c1-2-
    37-28(36)31-23(9-5-6-14-2
    9)25(34)26-32-24(38-33-26
    )15-18-10-12-19(13-11-18)
    27(35)30-22-16-20-7-3-4-8
    -21(20)17-22/h3-4,7-8,10-
    13,22-23H,2,5-6,9,14-17,2
    9H2,1H3,(H,30,35)(H,31,36
    )/t23-/m0/s1;
    PWHBUXLKTXHYAP-QHCPKHFHSA-N    		 CCOC(=O)N[C@@H](CCCCN)C(=O)c1nc(on1)Cc2c
    cc(cc2)C(=O)NC3Cc4ccccc4C3; O=C(c1nc(on1
    )Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)
    OCC)CCCCN; CCOC(=O)NC(CCCCN)C(=O)c1nc(on
    1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3; CCOC(=
    O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(
    =O)NC3Cc4ccccc4C3)n1; CCOC(=O)N[CH](CCCC
    N)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc
    4C3)n1    		 ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE
    15699
    C4B
    ZINC000039040549    		 2 C9 H13 N3 O8 InChI=1S/C9H13N3O8/c13-1-
    2-3(14)4(15)5(16)6(20-2)1
    2-8(18)10-7(17)11-9(12)19
    /h2-6,13-16H,1H2,(H2,10,1
    1,17,18,19)/t2-,3-,4+,5-,
    6-/m1/s1;
    AWNGSFAGXKOIML-VFUOTHLCSA-N    		 O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C(O)C2O)CO;
    C(C1C(C(C(C(O1)N2C(=O)NC(=O)NC2=O)O)O)O
    )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O
    1)N2C(=O)NC(=O)NC2=O)O)O)O)O; OC[CH]1O[C
    H]([CH](O)[CH](O)[CH]1O)N2C(=O)NC(=O)NC2
    =O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@
    H]1O)N2C(=O)NC(=O)NC2=O    		 1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione;
    1-beta-D-glucosyl-1,3,5-triazinane-2,4,6-trione;
    1-D-glucosyl-1,3,5-triazinane-2,4,6-trione;
    1-glucosyl-1,3,5-triazinane-2,4,6-trione
    15700
    C4C
    CHEMBL1194287
    DB08800
    ZINC000020148995    		 0 C16 H20 Cl N3 InChI=1S/C16H20ClN3/c1-19
    (2)11-12-20(16-5-3-4-10-1
    8-16)13-14-6-8-15(17)9-7-
    14/h3-10H,11-13H2,1-2H3;
    ICKFFNBDFNZJSX-UHFFFAOYSA-N    		 CN(C)CC[N@@](Cc1ccc(cc1)Cl)c2ccccn2; Clc
    1ccc(cc1)CN(c2ncccc2)CCN(C)C; CN(C)CCN(C
    c1ccc(cc1)Cl)c2ccccn2; CN(C)CCN(Cc1ccc(C
    l)cc1)c2ccccn2    		 N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine
    15701
    C4D    		 0 C30 H42 InChI=1S/C30H42/c1-25(2)1
    5-11-19-29(7)23-13-21-27(
    5)17-9-10-18-28(6)22-14-2
    4-30(8)20-12-16-26(3)4/h9
    -11,13-19,21-24H,12,20H2,
    1-8H3/b10-9+,19-11+,21-13
    +,22-14+,27-17+,28-18+,29
    -23+,30-24+;
    FPSYVUBUILNSRF-MQMKOTMBSA-N    		 CC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC
    =C(C)C)C)C)C; CC(C)=CCCC(C)=CC=CC(C)=CC=
    CC=C(C)C=CC=C(C)C=CC=C(C)C; CC(=CCC/C(=C
    /C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=
    C(C)C)/C)/C)C; C(=[C@H]CC/C(C)=C/C=CC(\C
    )=C\C=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(
    C)[C@H]=[C@H][C@H]=C(C)C)(C)C; CC(C)=CCC
    \C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)
    \C=C\C=C(C)C    		 4,4'-Diaponeurosporene;
    (4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
    15702
    C4E
    CHEMBL1231605
    DB07524
    ZINC000024971313    		 4 C13 H11 N3 InChI=1S/C13H11N3/c1-2-5-
    10(6-3-1)16-12-9-15-13-11
    (12)7-4-8-14-13/h1-9,16H,
    (H,14,15);
    CQFGXDQUQWRXLE-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2c[nH]c3c2cccn3; [nH]1cc(Nc2
    ccccc2)c3cccnc13; n1cccc2c1ncc2Nc3ccccc3    		 N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
    15703
    C4F
    CHEMBL1231606
    DB07525
    ZINC000024971421    		 2 C15 H14 N2 O InChI=1S/C15H14N2O/c1-18-
    13-5-2-4-11(9-13)8-12-10-
    17-15-14(12)6-3-7-16-15/h
    2-7,9-10H,8H2,1H3,(H,16,1
    7);
    GHQCCHWTDLTMJT-UHFFFAOYSA-N    		 n1cccc2c1ncc2Cc3cccc(OC)c3; COc1cccc(Cc2
    c[nH]c3ncccc23)c1; COc1cccc(c1)Cc2c[nH]c
    3c2cccn3    		 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
    15704
    C4G    		 0 C9 H21 N5 O2 InChI=1S/C9H21N5O2/c10-4-
    2-6-14-9(12)13-5-1-3-7(11
    )8(15)16/h7H,1-6,10-11H2,
    (H,15,16)(H3,12,13,14)/t7
    -/m0/s1;
    SXJFFTCQBXWXAY-ZETCQYMHSA-N    		 NC(C(O)=O)CCCN\C(=N)NCCCN; [H]/N=C(/NCCC
    [C@@H](C(=O)O)N)\NCCCN; NCCCNC(=N)NCCC[C
    H](N)C(O)=O; C(CC(C(=O)O)N)CNC(=N)NCCCN;
    NCCCNC(=N)NCCC[C@H](N)C(O)=O    		 N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine
    15705
    C4H
    DB07526
    ZINC000053683079    		 4 C19 H27 N3 O3 S2 InChI=1S/C19H27N3O3S2/c1-
    22(2)17-9-5-8-16-15(17)7-
    6-10-18(16)27(24,25)21-13
    -4-3-12-20-19(23)11-14-26
    /h5-10,21,26H,3-4,11-14H2
    ,1-2H3,(H,20,23);
    XPCVYJATJSZGJU-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O
    )CCS; O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N
    (C)C)CCS; CN(C)c1cccc2c1cccc2S(=O)(=O)NC
    CCCNC(=O)CCS    		 N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE;
    N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE
    15706
    C4I    		 1 C40 H43 N5 O2 InChI=1S/C40H43N5O2/c46-3
    9(42-24-9-23-41-38-33-14-
    3-5-16-36(33)43-37-17-6-4
    -15-34(37)38)31-12-8-25-4
    5(27-31)26-28-19-21-30(22
    -20-28)40(47)44-35-18-7-1
    1-29-10-1-2-13-32(29)35/h
    1-3,5,7,10-11,13-14,16,18
    -22,31H,4,6,8-9,12,15,17,
    23-27H2,(H,41,43)(H,42,46
    )(H,44,47)/t31-/m0/s1;
    YUEGXFMZPDSPEB-HKBQPEDESA-N    		 O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(
    C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67; c1cc
    c2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCCC(C4)C
    (=O)NCCCNc5c6ccccc6nc7c5CCCC7; O=C(NCCCN
    c1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5cc
    c(cc5)C(=O)Nc6cccc7ccccc67; c1ccc2c(c1)c
    ccc2NC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O
    )NCCCNc5c6ccccc6nc7c5CCCC7    		 (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
    15707
    C4J    		 0 C14 H22 N3 O11 P InChI=1S/C14H22N3O11P/c1-
    16-4-6(12(20)17(14(16)23)
    3-2-7(15)13(21)22)11-10(1
    9)9(18)8(28-11)5-27-29(24
    ,25)26/h4,7-11,18-19H,2-3
    ,5,15H2,1H3,(H,21,22)(H2,
    24,25,26)/t7-,8-,9+,10+,1
    1-/m0/s1;
    BVRIEBGMUPJSJF-DAWVFNFOSA-N    		 CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1C=
    C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)CO
    P(=O)(O)O)O)O; CN1C=C([C@@H]2O[C@@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@
    H](N)C(O)=O)C1=O; C=1N(C(=O)N(CCC(N)C(O)
    =O)C(C=1C2C(C(C(O2)COP(=O)(O)O)O)O)=O)C;
    CN1C=C(C(=O)N(C1=O)CC[C@@H](C(=O)O)N)[C
    @H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)(O)O)
    O)O    		 (5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol
    15708
    C4K
    CHEMBL3966607    		 1 C24 H21 N3 O4 InChI=1S/C24H21N3O4/c1-14
    -4-3-5-15(8-14)9-19-17-11
    -18(21(28)12-20(17)26-25-
    19)24(29)27(2)16-6-7-22-2
    3(10-16)31-13-30-22/h3-8,
    10-12,28H,9,13H2,1-2H3,(H
    ,25,26);
    YXZVBNOPBJFEOP-UHFFFAOYSA-N    		 CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)
    c4ccc5OCOc5c4; Cc1cccc(c1)Cc2c3cc(c(cc3[
    nH]n2)O)C(=O)N(C)c4ccc5c(c4)OCO5    		 ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
    15709
    C4L    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c1-2-3-
    7(11)9-6(4-5-10)8(12)13/h
    6,10H,2-5H2,1H3,(H,9,11)(
    H,12,13)/t6-/m0/s1;
    FWULQXYJOANGSS-LURJTMIESA-N    		 CCCC(=O)NC(CCO)C(=O)O; O=C(NC(C(=O)O)CCO
    )CCC; CCCC(=O)N[C@@H](CCO)C(=O)O; CCCC(=
    O)N[CH](CCO)C(O)=O; CCCC(=O)N[C@@H](CCO)
    C(O)=O    		 N-butanoyl-L-homoserine
    15710
    C4M
    CHEMBL379692
    DB07527
    ZINC000013681953    		 1 C20 H28 N2 O4 S InChI=1S/C20H28N2O4S/c1-1
    3-10-19(26-4)14(2)15(3)20
    (13)27(24,25)22-12-18(23)
    17(21)11-16-8-6-5-7-9-16/
    h5-10,17-18,22-23H,11-12,
    21H2,1-4H3/t17-,18+/m0/s1;
    HORGTFOBJRCVMO-ZWKOTPCHSA-N    		 COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O
    )[C@@H](N)Cc2ccccc2; Cc1cc(c(c(c1S(=O)(=
    O)NCC(C(Cc2ccccc2)N)O)C)C)OC; Cc1cc(c(c(
    c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)N)O)C
    )C)OC; COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[
    CH](O)[CH](N)Cc2ccccc2; O=S(=O)(c1c(cc(O
    C)c(c1C)C)C)NCC(O)C(N)Cc2ccccc2    		 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE;
    INHIBITOR OF THROMBIN
    15711
    C4N
    CHEMBL3969362    		 1 C24 H22 Cl N3 O2 InChI=1S/C24H22ClN3O2/c1-
    15-4-3-5-17(10-15)11-21-1
    9-12-20(23(29)13-22(19)27
    -26-21)24(30)28(2)14-16-6
    -8-18(25)9-7-16/h3-10,12-
    13,29H,11,14H2,1-2H3,(H,2
    6,27);
    UBRJYXJWUMYXSG-UHFFFAOYSA-N    		 Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(
    C)Cc4ccc(cc4)Cl; CN(Cc1ccc(Cl)cc1)C(=O)c
    2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O    		 ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
    15712
    C4O
    CHEMBL1797268
    ZINC000001596323    		 1 C7 H7 Cl InChI=1S/C7H7Cl/c1-6-2-4-
    7(8)5-3-6/h2-5H,1H3;
    NPDACUSDTOMAMK-UHFFFAOYSA-N    		 Cc1ccc(Cl)cc1; Cc1ccc(cc1)Cl 1-chloranyl-4-methyl-benzene;
    1-chloro-4-methylbenzene
    15713
    C4P
    DB03984
    ZINC000012504073    		 1 C24 H29 N3 O4 S InChI=1S/C24H29N3O4S/c28-
    16-21(18-32-17-20-9-5-2-6
    -10-20)25-23(29)22(15-19-
    7-3-1-4-8-19)26-24(30)27-
    11-13-31-14-12-27/h1-10,1
    6,21-22H,11-15,17-18H2,(H
    ,25,29)(H,26,30)/t21-,22+
    /m1/s1;
    MWTQNXVXPLTHJB-YADHBBJMSA-N    		 O=C[CH](CSCc1ccccc1)NC(=O)[CH](Cc2ccccc2
    )NC(=O)N3CCOCC3; O=C[C@H](CSCc1ccccc1)NC
    (=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3; O=C(
    NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3C
    COCC3; c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CS
    Cc2ccccc2)C=O)NC(=O)N3CCOCC3; c1ccc(cc1)
    CC(C(=O)NC(CSCc2ccccc2)C=O)NC(=O)N3CCOCC
    3    		 N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE;
    MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
    15714
    C4Q
    ZINC000095920901    		 0 C18 H27 N5 InChI=1S/C18H27N5/c1-2-4-
    18-17(3-1)16(5-6-22-18)15
    -23-13-11-20-9-7-19-8-10-
    21-12-14-23/h1-6,19-21H,7
    -15H2;
    ZOBKJHWKGWGMPU-UHFFFAOYSA-N    		 n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3; c1ccc
    2c(c1)c(ccn2)CN3CCNCCNCCNCC3; C1CNCCN(CC
    NCCN1)Cc2ccnc3ccccc23    		 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
    15715
    C4R    		 0 C10 H14 N O2 Rh S InChI=1S/C10H13NO2S.Rh/c1
    1-8(10(12)13)5-14-9-6-1-2
    -7(9)4-3-6;/h6-9H,1-2,5,1
    1H2,(H,12,13);/p+1/t6-,7+
    ,8-,9+;/m0./s1;
    HXNBRNQPOJLSEY-NPPHLGRCSA-O    		 C1C[C@H]2C3[C@@H]1C4=C2[Rh+]4S3C[C@@H](C
    (=O)O)N; N[CH](C[SH]1C2[CH]3CC[CH]2C4=C3
    [Rh+]14)C(O)=O; C1CC2C3C1C4=C2[Rh+]4S3CC
    (C(=O)O)N; N[C@@H](C[SH]1C2[C@@H]3CC[C@H
    ]2C4=C3[Rh+]14)C(O)=O    		 (R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium;
    (bicyclo [2.2.1] hepta-2-ene)-cystein rhodium
    15716
    C4S
    ZINC000013517805    		 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(20-8)4-18-19(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,17)/
    t5-,6+,8+/m0/s1;
    XBGBVDAACAZVPJ-SHYZEUOFSA-N    		 C1C(C(SC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O;
    O=C1N=C(N)C=CN1C2SC(C(O)C2)COP(=O)(O)O;
    NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(O)=O)S2; C1[C@@H]([C@H](S[C@H]1N2C=C
    C(=NC2=O)N)COP(=O)(O)O)O; NC1=NC(=O)N(C=
    C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S
    2    		 2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate)
    15717
    C4T
    CHEMBL2042857
    ZINC000084706875    		 1 C23 H20 Cl N3 O2 InChI=1S/C23H20ClN3O2/c1-
    27(14-16-7-9-17(24)10-8-1
    6)23(29)19-12-18-20(11-15
    -5-3-2-4-6-15)25-26-21(18
    )13-22(19)28/h2-10,12-13,
    28H,11,14H2,1H3,(H,25,26);
    CPMQCYVAAOTGPW-UHFFFAOYSA-N    		 CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n
    [nH]c3cc2O; CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c
    (cc2O)[nH]nc3Cc4ccccc4    		 ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
    15718
    C4U
    CHEMBL1797289
    ZINC000001648222    		 1 C7 H7 Cl InChI=1S/C7H7Cl/c1-6-3-2-
    4-7(8)5-6/h2-5H,1H3;
    OSOUNOBYRMOXQQ-UHFFFAOYSA-N    		 Cc1cccc(c1)Cl; Cc1cccc(Cl)c1 1-chloranyl-3-methyl-benzene;
    1-chloro-3-methylbenzene
    15719
    C4V
    CHEMBL4777480
    ZINC000521836543    		 4 C26 H35 N3 O3 InChI=1S/C26H35N3O3/c1-16
    (2)14-29(15-17(3)4)24-11-
    8-19(21-13-22(21)25(30)31
    )12-23(24)28-26(32)27-20-
    9-6-18(5)7-10-20/h6-12,16
    -17,21-22H,13-15H2,1-5H3,
    (H,30,31)(H2,27,28,32)/t2
    1-,22-/m1/s1;
    VZYCPKLOYXSKAB-FGZHOGPDSA-N    		 Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C
    )C)[C@H]3C[C@H]3C(=O)O; Cc1ccc(cc1)NC(=O
    )Nc2cc(ccc2N(CC(C)C)CC(C)C)C3CC3C(=O)O;
    CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O
    )C3C(C(=O)O)C3)C; CC(C)CN(CC(C)C)c1ccc(c
    c1NC(=O)Nc2ccc(C)cc2)[CH]3C[CH]3C(O)=O;
    CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)c
    c2)[C@H]3C[C@H]3C(O)=O    		 (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
    15720
    C4W
    ZINC000005234415    		 11 C8 H14 N4 O5 InChI=1S/C8H14N4O5/c1-3(1
    4)10-5-7(16)6(15)4(2-13)1
    7-8(5)11-12-9/h4-8,13,15-
    16H,2H2,1H3,(H,10,14)/t4-
    ,5-,6-,7-,8-/m1/s1;
    CCZCDCDASZJFGK-FMDGEEDCSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    N=[N+]=[N-]; CC(=O)NC1C(C(C(OC1N=[N+]=[N
    -])CO)O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C
    @H](O[C@H]1N=[N+]=[N-])CO)O)O; CC(=O)N[C
    @@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N
    =[N+]=[N-]    		 1-azido-beta-N-acetyl-D-glucosamine
    15721
    C4X
    ZINC000033821241    		 0 C9 H16 O6 InChI=1S/C9H16O6/c10-6-4-
    15-9(8(12)7(6)11)13-2-1-5
    -3-14-5/h5-12H,1-4H2/t5-,
    6-,7+,8-,9-/m1/s1;
    QVLDZEPOGBSMRP-SYHAXYEDSA-N    		 C1[C@H](O1)CCO[C@H]2[C@@H]([C@H]([C@@H](
    CO2)O)O)O; O[CH]1CO[CH](OCC[CH]2CO2)[CH]
    (O)[CH]1O; O(CCC1OC1)C2OCC(O)C(O)C2O; O[
    C@@H]1CO[C@@H](OCC[C@@H]2CO2)[C@H](O)[C@
    H]1O; C1C(O1)CCOC2C(C(C(CO2)O)O)O    		 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE
    15722
    C4Y
    CHEMBL3799575
    ZINC000584905531    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c21-1
    7-10-8-15(9-11-17)13-22-2
    0(26)23-14-19(25)24-12-4-
    7-18(24)16-5-2-1-3-6-16/h
    1-3,5-6,8-11,18H,4,7,12-1
    4,21H2,(H2,22,23,26)/t18-
    /m1/s1;
    DBVKUBKWQMJAPI-GOSISDBHSA-N    		 c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3
    )N; c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc
    3ccc(cc3)N; Nc1ccc(CNC(=O)NCC(=O)N2CCC[C
    H]2c3ccccc3)cc1; N(Cc1ccc(cc1)N)C(=O)NCC
    (=O)N2CCCC2c3ccccc3; Nc1ccc(CNC(=O)NCC(=
    O)N2CCC[C@@H]2c3ccccc3)cc1    		 1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
    15723
    C4Z
    CHEMBL1206429
    ZINC000049600074    		 1 C27 H46 O13 InChI=1S/C27H46O13/c1-13-
    19(29)21(31)22(32)26(36-1
    3)38-15-9-5-6-10-16(15)39
    -27-23(33)24(20(30)18(12-
    28)40-27)37-17(25(34)35)1
    1-14-7-3-2-4-8-14/h13-24,
    26-33H,2-12H2,1H3,(H,34,3
    5)/t13-,15+,16+,17+,18+,1
    9+,20-,21+,22-,23+,24-,26
    -,27+/m0/s1;
    GNTJIZLFEURZBX-AUCBMRIBSA-N    		 C[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH](C
    O)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH
    ]3O)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@@H
    ](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C
    @H](O)[C@H](O[C@H](CC4CCCCC4)C(O)=O)[C@H
    ]3O)[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(
    C(O1)OC2CCCCC2OC3C(C(C(C(O3)CO)O)OC(CC4C
    CCCC4)C(=O)O)O)O)O)O; C[C@H]1[C@H]([C@H]
    ([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@
    H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@
    H](CC4CCCCC4)C(=O)O)O)O)O)O
    15724
    C50
    CHEMBL1231612
    ZINC000058631423    		 2 C14 H19 Cl2 N5 O2 InChI=1S/C14H19Cl2N5O2/c1
    -14(2)20-12(17)19-13(18)2
    1(14)23-8-4-7-22-10-6-3-5
    -9(15)11(10)16/h3,5-6H,4,
    7-8H2,1-2H3,(H4,17,18,19,
    20);
    ZEXYNHJGHHPEOL-UHFFFAOYSA-N    		 CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C;
    Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl
    ; CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2C
    l    		 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
    15725
    C51    		 2 C25 H25 N3 O InChI=1S/C25H25N3O/c1-17(
    25(29)28-21-12-6-18(16-26
    )7-13-21)19-8-10-20(11-9-
    19)22-14-15-27-24-5-3-2-4
    -23(22)24/h2-7,12-15,17,1
    9-20H,8-11H2,1H3,(H,28,29
    )/t17-,19-,20+/m1/s1;
    GDSGPUWADCUKPY-RLLQIKCJSA-N    		 C[C@H](C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4
    ccc(cc4)C#N; C[CH]([CH]1CC[CH](CC1)c2ccn
    c3ccccc23)C(=O)Nc4ccc(cc4)C#N; C[C@H]([C
    @@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc
    4ccc(cc4)C#N; c1(ccc(C#N)cc1)NC(C(C4CCC(
    c2ccnc3c2cccc3)CC4)C)=O; CC(C1CCC(CC1)c2
    ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N    		 (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
    15726
    C52
    CHEMBL504805
    DB07528
    ZINC000016052721    		 2 C21 H15 F3 N4 O InChI=1S/C21H15F3N4O/c1-1
    2-7-8-28(16-4-2-3-15(10-1
    6)21(22,23)24)19(29)18(12
    )13-5-6-17-14(9-13)11-26-
    20(25)27-17/h2-11H,1H3,(H
    2,25,26,27);
    HXUZQEYFKAZBPX-UHFFFAOYSA-N    		 CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3c
    cc4c(c3)cnc(n4)N; CC1=C(C(=O)N(C=C1)c2cc
    cc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3; FC(F)(
    F)c1cc(ccc1)N2C=CC(=C(C2=O)c4cc3cnc(nc3c
    c4)N)C    		 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
    15727
    C53
    DB07529    		 1 C9 H7 N3 O S InChI=1S/C9H7N3OS/c10-9-1
    2-8(13)7(14-9)5-6-3-1-2-4
    -11-6/h1-5H,(H2,10,12,13)
    /b7-5+;
    LHGOQMPIWSCKBA-FNORWQNLSA-N    		 N=C1NC(=O)C(S1)=Cc2ccccn2; [H]/N=C\1/NC(
    =O)/C(=C\c2ccccn2)/S1; N=C1NC(=O)C(\S1)=
    C/c2ccccn2; O=C1C(/SC(=[N@H])N1)=C\c2ncc
    cc2; [H]N=C1NC(=O)C(=Cc2ccccn2)S1    		 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE
    15728
    C54
    ZINC000013429760    		 0 C6 H8 O2 InChI=1S/C6H8O2/c7-6(8)5-
    3-1-2-4-5/h1,3,5H,2,4H2,(
    H,7,8)/t5-/m0/s1;
    MOMBAXHNIPLMSI-YFKPBYRVSA-N    		 OC(=O)[CH]1CCC=C1; OC(=O)[C@@H]1CCC=C1;
    C1C[C@H](C=C1)C(=O)O; C1CC(C=C1)C(=O)O;
    O=C(O)C1C=CCC1    		 (1R)-cyclopent-2-ene-1-carboxylic acid
    15729
    C55    		 0 C8 H11 N3 O7 InChI=1S/C8H11N3O7/c12-5(
    9-2-7(14)15)1-11-18-4-6(1
    3)10-3-8(16)17/h1H,2-4H2,
    (H,9,12)(H,10,13)(H,14,15
    )(H,16,17)/b11-1+;
    XMSCOUQNHLJSRL-QQDOKKFESA-N    		 C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O; OC(=O
    )CNC(=O)CO/N=C/C(=O)NCC(O)=O; O=C(CO/N=C
    /C(=O)NCC(=O)O)NCC(=O)O; OC(=O)CNC(=O)CO
    N=CC(=O)NCC(O)=O    		 (7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid
    15730
    C56
    ZINC000004859580    		 5 C17 H26 N4 O4 InChI=1S/C17H26N4O4/c1-5-
    20-8-6-7-12(20)11-18-17(2
    2)13-9-15(21(23)24)14(19(
    2)3)10-16(13)25-4/h9-10,1
    2H,5-8,11H2,1-4H3,(H,18,2
    2)/t12-/m1/s1;
    AFNPLUMDSLEAPD-GFCCVEGCSA-N    		 CCN1CCC[CH]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N
    +]([O-])=O; [O-][N+](=O)c1cc(c(OC)cc1N(C
    )C)C(=O)NCC2N(CC)CCC2; CCN1CCC[C@@H]1CNC
    (=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O; CCN
    1CCCC1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)
    [O-]; CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC)
    N(C)C)[N+](=O)[O-]    		 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
    15731
    C57
    ZINC000004859582    		 4 C17 H26 N4 O4 InChI=1S/C17H26N4O4/c1-5-
    20-8-6-7-12(20)11-18-17(2
    2)13-9-15(21(23)24)14(19(
    2)3)10-16(13)25-4/h9-10,1
    2H,5-8,11H2,1-4H3,(H,18,2
    2)/t12-/m0/s1;
    AFNPLUMDSLEAPD-LBPRGKRZSA-N    		 CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[
    N+](=O)[O-]; CCN1CCC[CH]1CNC(=O)c2cc(c(c
    c2OC)N(C)C)[N+]([O-])=O; [O-][N+](=O)c1c
    c(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2; CCN1
    CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](
    [O-])=O; CCN1CCCC1CNC(=O)c2cc(c(cc2OC)N(
    C)C)[N+](=O)[O-]    		 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
    15732
    C58
    CHEMBL3732675    		 3 C24 H25 N5 S InChI=1S/C24H25N5S/c25-18
    (14-16-6-2-1-3-7-16)15-27
    -23-21-19-8-4-5-9-20(19)3
    0-24(21)29-22(28-23)17-10
    -12-26-13-11-17/h1-3,6-7,
    10-13,18H,4-5,8-9,14-15,2
    5H2,(H,27,28,29)/t18-/m0/
    s1;
    NRHASZRDWOUMFD-SFHVURJKSA-N    		 c1ccc(cc1)C[C@@H](CNc2c3c4c(sc3nc(n2)c5c
    cncc5)CCCC4)N; N[CH](CNc1nc(nc2sc3CCCCc3
    c12)c4ccncc4)Cc5ccccc5; N[C@H](CNc1nc(nc
    2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5; n1ccc(
    cc1)c2nc(c3c(n2)sc4c3CCCC4)NCC(N)Cc5cccc
    c5; c1ccc(cc1)CC(CNc2c3c4c(sc3nc(n2)c5cc
    ncc5)CCCC4)N    		 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
    15733
    C5A
    CHEMBL29726
    ZINC000001641373    		 2 C7 H11 N O4 InChI=1S/C7H11NO4/c8-7(6(
    11)12)2-1-4(3-7)5(9)10/h4
    H,1-3,8H2,(H,9,10)(H,11,1
    2)/t4-,7-/m0/s1;
    YFYNOWXBIBKGHB-FFWSUHOLSA-N    		 N[C@]1(CC[C@@H](C1)C(O)=O)C(O)=O; C1CC(C
    C1C(=O)O)(C(=O)O)N; N[C]1(CC[CH](C1)C(O)
    =O)C(O)=O; C1C[C@](C[C@H]1C(=O)O)(C(=O)O
    )N; O=C(O)C1(N)CC(C(=O)O)CC1    		 (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid;
    1S,3S-ACPD
    15734
    C5B
    CHEMBL34453
    ZINC000002004213    		 3 C7 H11 N O4 InChI=1S/C7H11NO4/c8-7(6(
    11)12)2-1-4(3-7)5(9)10/h4
    H,1-3,8H2,(H,9,10)(H,11,1
    2)/t4-,7+/m1/s1;
    YFYNOWXBIBKGHB-FBCQKBJTSA-N    		 C1CC(CC1C(=O)O)(C(=O)O)N; C1C[C@](C[C@@H
    ]1C(=O)O)(C(=O)O)N; N[C]1(CC[CH](C1)C(O)
    =O)C(O)=O; O=C(O)C1(N)CC(C(=O)O)CC1; N[C
    @]1(CC[C@H](C1)C(O)=O)C(O)=O    		 (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID;
    1S,3R-ACPD
    15735
    C5C
    ZINC000033622264    		 0 C8 H15 N O2 S2 InChI=1S/C8H15NO2S2/c9-7(
    8(10)11)5-12-13-6-3-1-2-4
    -6/h6-7H,1-5,9H2,(H,10,11
    )/t7-/m0/s1;
    YZTTYCHSXMGEER-ZETCQYMHSA-N    		 C1CCC(C1)SSC[C@@H](C(=O)O)N; O=C(O)C(N)C
    SSC1CCCC1; N[C@@H](CSSC1CCCC1)C(O)=O; C1
    CCC(C1)SSCC(C(=O)O)N; N[CH](CSSC1CCCC1)C
    (O)=O    		 S-CYCLOPENTYL THIOCYSTEINE
    15736
    C5D
    DB07530
    ZINC000038911928    		 1 C24 H32 F6 O3 InChI=1S/C24H32F6O3/c1-20
    (2)17(8-6-7-16-13-18(31)1
    5-19(32)14-16)9-12-21(20,
    3)10-4-5-11-22(33,23(25,2
    6)27)24(28,29)30/h6-8,17-
    19,31-33H,4,9-10,12-15H2,
    1-3H3/b8-6+/t17-,18-,19-,
    21+/m1/s1;
    PCHUQQNKOFNVDU-OSXMSNBXSA-N    		 CC1([C@@H](CC[C@]1(C)CCC#CC(C(F)(F)F)(C(
    F)(F)F)O)\C=C\C=C2C[C@H](C[C@@H](C2)O)O)
    C; CC1(C)[C@@H](CC[C@]1(C)CCC#CC(O)(C(F)
    (F)F)C(F)(F)F)/C=C/C=C2/C[C@@H](O)C[C@H]
    (O)C2; FC(F)(F)C(O)(C#CCCC2(C)CCC(/C=C/C
    =C1\CC(O)CC(O)C1)C2(C)C)C(F)(F)F; CC1(C(
    CCC1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)C=CC=
    C2CC(CC(C2)O)O)C; CC1(C)[CH](CC[C]1(C)CC
    C#CC(O)(C(F)(F)F)C(F)(F)F)C=CC=C2C[CH](O
    )C[CH](O)C2    		 (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
    15737
    C5E
    CHEMBL497939
    DB09028
    ZINC000001599730    		 8 C11 H14 N2 O InChI=1S/C11H14N2O/c14-11
    -3-1-2-10-9-4-8(5-12-6-9)
    7-13(10)11/h1-3,8-9,12H,4
    -7H2/t8-,9+/m0/s1;
    ANJTVLIZGCUXLD-DTWKUNHWSA-N    		 C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2; O=C1
    C=CC=C2N1CC3CNCC2C3; O=C1C=CC=C2[CH]3CNC
    [CH](C3)CN12; C1C2CNCC1C3=CC=CC(=O)N3C2;
    O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12    		 (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE;
    CYTISINE
    15738
    C5F
    CHEMBL1317234
    ZINC000002005072    		 6 C13 H14 Cl2 O3 InChI=1S/C13H14Cl2O3/c1-1
    2(2,11(16)17)18-9-5-3-8(4
    -6-9)10-7-13(10,14)15/h3-
    6,10H,7H2,1-2H3,(H,16,17)
    /t10-/m0/s1;
    KPSRODZRAIWAKH-JTQLQIEISA-N    		 CC(C)(Oc1ccc(cc1)[CH]2CC2(Cl)Cl)C(O)=O;
    CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O
    ; C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)
    C; CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl;
    CC(C)(C(=O)O)Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl    		 2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
    15739
    C5G
    CHEMBL227515
    ZINC000008216041    		 1 C15 H25 N3 O16 P2 InChI=1S/C15H25N3O16P2/c1
    6-7-1-2-18(15(25)17-7)13-
    11(23)9(21)6(31-13)4-30-3
    5(26,27)34-36(28,29)33-14
    -12(24)10(22)8(20)5(3-19)
    32-14/h1-2,5-6,8-14,19-24
    H,3-4H2,(H,26,27)(H,28,29
    )(H2,16,17,25)/t5-,6-,8-,
    9-,10+,11-,12-,13-,14-/m1
    /s1;
    CGPHZDRCVSLMCF-JZMIEXBBSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)
    (=O)O[P@@](O)(=O)O[C@H]3O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O; NC1
    =NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH
    ]3O)[CH](O)[CH]2O; O=P(OC1OC(C(O)C(O)C1O
    )CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=NC2=O)N)C
    (O)C3O; C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(
    =O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)
    O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](
    [C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[C@@
    H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
    )O)O    		 [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID ESTER
    15740
    C5H    		 2 C27 H43 F3 O13 InChI=1S/C27H43F3O13/c28-
    27(29,30)23-19(34)18(33)2
    0(35)25(43-23)40-13-8-4-5
    -9-14(13)41-26-21(36)22(1
    7(32)16(11-31)42-26)39-15
    (24(37)38)10-12-6-2-1-3-7
    -12/h12-23,25-26,31-36H,1
    -11H2,(H,37,38)/t13-,14-,
    15+,16-,17+,18-,19+,20+,2
    1-,22+,23-,25-,26-/m1/s1;
    OYWZGUHJADSZQK-NGNDWVCUSA-N    		 C1CCC(CC1)C[C@@H](C(=O)O)O[C@H]2[C@H]([C
    @H](O[C@H]([C@@H]2O)O[C@@H]3CCCC[C@H]3O[
    C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C(F)(
    F)F)O)O)O)CO)O; OC[CH]1O[CH](O[CH]2CCCC[
    CH]2O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(F
    )(F)F)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O
    )[CH]1O; OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@
    H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@
    H]3O)C(F)(F)F)[C@H](O)[C@@H](O[C@@H](CC4
    CCCCC4)C(O)=O)[C@H]1O; C1CCC(CC1)CC(C(=O
    )O)OC2C(C(OC(C2O)OC3CCCCC3OC4C(C(C(C(O4)
    C(F)(F)F)O)O)O)CO)O
    15741
    C5I
    CHEMBL2392500
    ZINC000095920658    		 2 C15 H15 N7 O InChI=1S/C15H15N7O/c16-5-
    3-13(23)21-7-1-2-10(9-21)
    22-14-11-4-6-17-15(11)18-
    8-12(14)19-20-22/h4,6,8,1
    0H,1-3,7,9H2,(H,17,18)/t1
    0-/m1/s1;
    COGIAVJREKAVDL-SNVBAGLBSA-N    		 c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC
    #N; c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C
    4)C(=O)CC#N; O=C(CC#N)N1CCC[C@H](C1)n2nn
    c3cnc4[nH]ccc4c23; N#CCC(=O)N4CCCC(n3nnc
    2cnc1nccc1c23)C4; O=C(CC#N)N1CCC[CH](C1)
    n2nnc3cnc4[nH]ccc4c23    		 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
    15742
    C5J
    CHEMBL1889026
    ZINC000003875757    		 14 C2 H5 N3 O2 InChI=1S/C2H5N3O2/c3-1(6)
    5-2(4)7/h(H5,3,4,5,6,7);
    OHJMTUPIZMNBFR-UHFFFAOYSA-N    		 C(=O)(N)NC(=O)N; NC(=O)NC(N)=O; C(NC(N)=
    O)(=O)N    		 dicarbonimidic diamide
    15743
    C5K    		 1 C28 H45 F3 O13 InChI=1S/C28H45F3O13/c1-1
    2-6-5-9-14(22(12)43-26-20
    (36)18(34)19(35)24(44-26)
    28(29,30)31)41-27-21(37)2
    3(17(33)16(11-32)42-27)40
    -15(25(38)39)10-13-7-3-2-
    4-8-13/h12-24,26-27,32-37
    H,2-11H2,1H3,(H,38,39)/t1
    2-,14+,15-,16+,17-,18+,19
    -,20-,21+,22+,23-,24+,26+
    ,27+/m0/s1;
    JDXQMUQQSZVOLW-RNHQIZETSA-N    		 C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H]
    (O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2
    O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](
    O)[C@@H]4O)C(F)(F)F; CC1CCCC(C1OC2C(C(C(
    C(O2)C(F)(F)F)O)O)O)OC3C(C(C(C(O3)CO)O)O
    C(CC4CCCCC4)C(=O)O)O; C[C@H]1CCC[C@H]([C
    @@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O
    2)C(F)(F)F)O)O)O)O[C@H]3[C@@H]([C@H]([C@
    H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)
    O)O; C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O
    )[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2O)[CH]
    1O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F
    )F    		 (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
    15744
    C5L
    ZINC000098208720    		 0 C13 H22 N3 O9 P InChI=1S/C13H22N3O9P/c1-7
    -5-16(13(18)15-11(7)14)12
    -10(23-4-3-22-2)9(17)8(25
    -12)6-24-26(19,20)21/h5,8
    -10,12,17H,3-4,6H2,1-2H3,
    (H2,14,15,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    RRWZBUGVTSQGAI-DNRKLUKYSA-N    		 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ]1N2C=C(C)C(=NC2=O)N; COCCO[C@@H]1[C@H](
    O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(
    =NC2=O)N; CC1=CN(C(=O)N=C1N)C2C(C(C(O2)C
    OP(=O)(O)O)O)OCCOC; CC1=CN(C(=O)N=C1N)[C
    @H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O
    )OCCOC; O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=
    C1)C)C(OCCOC)C2O    		 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate)
    15745
    C5M
    CHEMBL201856
    ZINC000013681956    		 1 C27 H33 Cl N2 O4 S InChI=1S/C27H33ClN2O4S/c1
    -18-13-26(34-4)19(2)20(3)
    27(18)35(32,33)30-17-25(3
    1)24(15-21-9-6-5-7-10-21)
    29-16-22-11-8-12-23(28)14
    -22/h5-14,24-25,29-31H,15
    -17H2,1-4H3/t24-,25+/m0/s
    1;
    NMWFFNHLGKDPOV-LOSJGSFVSA-N    		 COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[
    CH](Cc2ccccc2)NCc3cccc(Cl)c3; COc1cc(C)c
    (c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2
    ccccc2)NCc3cccc(Cl)c3; Cc1cc(c(c(c1S(=O)
    (=O)NCC(C(Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C
    )OC; Clc1cc(ccc1)CNC(Cc2ccccc2)C(O)CNS(=
    O)(=O)c3c(cc(OC)c(c3C)C)C; Cc1cc(c(c(c1S
    (=O)(=O)NC[C@H]([C@H](Cc2ccccc2)NCc3cccc
    (c3)Cl)O)C)C)OC    		 N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
    15746
    C5N
    CHEMBL4757879    		 2 C33 H40 N8 O2 InChI=1S/C33H40N8O2/c1-6-
    21-9-8-10-22(7-2)28(21)36
    -32(42)30-25-13-11-23-20-
    34-33(37-29(23)31(25)40(4
    )38-30)35-26-14-12-24(19-
    27(26)43-5)41-17-15-39(3)
    16-18-41/h8-10,12,14,19-2
    0H,6-7,11,13,15-18H2,1-5H
    3,(H,36,42)(H,34,35,37);
    DHKBTAOKHPQHKT-UHFFFAOYSA-N    		 CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(N
    c5ccc(cc5OC)N6CCN(C)CC6)nc34; CCc1cccc(c
    1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(c
    c5OC)N6CCN(CC6)C)CC3)CC    		 ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
    15747
    C5O
    CHEMBL1377077
    ZINC000001693579    		 1 C7 H7 Br InChI=1S/C7H7Br/c1-6-2-4-
    7(8)5-3-6/h2-5H,1H3;
    ZBTMRBYMKUEVEU-UHFFFAOYSA-N    		 Cc1ccc(cc1)Br; Cc1ccc(Br)cc1 1-bromanyl-4-methyl-benzene;
    1-bromo-4-methylbenzene
    15748
    C5P
    CHEMBL307679
    DB03403
    ZINC000003861744    		 229 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    IERHLVCPSMICTF-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2OC(C(O)C2O)COP(=O)(O)O    		 CYTIDINE-5'-MONOPHOSPHATE
    15749
    C5Q
    ZINC000095920900    		 6 C17 H13 N O4 InChI=1S/C17H13NO4/c19-17
    (20)15-10(5-6-14-16(15)22
    -9-21-14)7-11-8-18-13-4-2
    -1-3-12(11)13/h1-6,8,18H,
    7,9H2,(H,19,20);
    AKNDWQUYZFSAIW-UHFFFAOYSA-N    		 OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14;
    O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4; c1c
    cc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4    		 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
    15750
    C5R    		 2 C31 H38 N2 O3 InChI=1S/C31H38N2O3/c1-19
    (2)20-10-12-24-21(16-20)1
    1-13-27-30(24,3)14-7-15-3
    1(27,4)29(36)33-26(28(34)
    35)17-22-18-32-25-9-6-5-8
    -23(22)25/h5-6,8-10,12,16
    ,18-19,26-27,32H,7,11,13-
    15,17H2,1-4H3,(H,33,36)(H
    ,34,35)/t26-,27+,30+,31+/
    m0/s1;
    WYAQKAIGBDDJPR-QKOWHPQASA-N    		 CC(C)c1ccc2c(c1)CCC3C2(CCCC3(C)C(=O)NC(C
    c4c[nH]c5c4cccc5)C(=O)O)C; CC(C)c1ccc2c(
    c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)N[C@
    @H](Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)c1c
    cc2c(CC[CH]3[C](C)(CCC[C]23C)C(=O)N[CH](
    Cc4c[nH]c5ccccc45)C(O)=O)c1; CC(C)c1ccc2
    c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N[C@@
    H](Cc4c[nH]c5ccccc45)C(O)=O)c1    		 (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid;
    N-Dehydroabietoyl-L-Tryptophan
    15751
    C5S
    ZINC000004544818    		 2 C5 H7 N O5 InChI=1S/C5H7NO5/c7-2-6-3
    (5(10)11)1-4(8)9/h2-3H,1H
    2,(H,6,7)(H,8,9)(H,10,11)
    /t3-/m1/s1;
    MQUUQXIFCBBFDP-GSVOUGTGSA-N    		 OC(=O)C[C@@H](NC=O)C(O)=O; C(C(=O)O)C(C(
    O)=O)NC=O; C([C@H](C(=O)O)NC=O)C(=O)O; C
    (C(C(=O)O)NC=O)C(=O)O; OC(=O)C[CH](NC=O)
    C(O)=O    		 N-formyl-D-aspartic acid
    15752
    C5U
    CHEMBL193
    DB01115
    ZINC000085205448    		 1 C17 H18 N2 O6 InChI=1S/C17H18N2O6/c1-9-
    13(16(20)24-3)15(14(10(2)
    18-9)17(21)25-4)11-7-5-6-
    8-12(11)19(22)23/h5-8,15,
    18H,1-4H3;
    HYIMSNHJOBLJNT-UHFFFAOYSA-N    		 CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=
    O)C(=O)OC; COC(=O)C1=C(C)NC(=C(C1c2ccccc
    2[N](=O)=O)C(=O)OC)C    		 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
    15753
    C5V
    CHEMBL4205098    		 3 C24 H19 N3 O3 InChI=1S/C24H19N3O3/c28-2
    2(21-12-20(21)16-4-3-11-2
    5-13-16)26-17-9-7-15(8-10
    -17)14-27-23(29)18-5-1-2-
    6-19(18)24(27)30/h1-11,13
    ,20-21H,12,14H2,(H,26,28)
    /t20-,21+/m1/s1;
    ZFFWKXDUNGUFER-RTWAWAEBSA-N    		 O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H
    ]4C[C@@H]4c5cccnc5; c1ccc2c(c1)C(=O)N(C2
    =O)Cc3ccc(cc3)NC(=O)[C@H]4C[C@@H]4c5cccn
    c5; O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)
    [CH]4C[CH]4c5cccnc5; c1ccc2c(c1)C(=O)N(C
    2=O)Cc3ccc(cc3)NC(=O)C4CC4c5cccnc5; C(c3
    ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O
    )cccc5)=O    		 (1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
    15754
    C5W    		 1 C25 H28 N6 O4 InChI=1S/C25H28N6O4/c1-15
    (2)31-6-4-30(5-7-31)14-18
    -12-27-24(35-18)19-8-16(1
    0-22-21(19)13-28-29-22)17
    -9-20(25(32)33)23(34-3)26
    -11-17/h8-13,15H,4-7,14H2
    ,1-3H3,(H,28,29)(H,32,33);
    CPVGTJFGSVAPTE-UHFFFAOYSA-N    		 COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc
    (CN5CCN(CC5)C(C)C)cn4; CC(C)N1CCN(CC1)Cc
    2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)
    C(=O)O    		 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid
    15755
    C5X
    ZINC000033821242    		 1 C10 H18 O6 InChI=1S/C10H18O6/c11-7-5
    -16-10(9(13)8(7)12)14-3-1
    -2-6-4-15-6/h6-13H,1-5H2/
    t6-,7-,8+,9-,10-/m1/s1;
    DMNHSULDBMDHLY-HOTMZDKISA-N    		 O(CCCC1OC1)C2OCC(O)C(O)C2O; C1[C@H](O1)C
    CCO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O;
    O[C@@H]1CO[C@@H](OCCC[C@@H]2CO2)[C@H](O)
    [C@H]1O; O[CH]1CO[CH](OCCC[CH]2CO2)[CH](
    O)[CH]1O; C1C(O1)CCCOC2C(C(C(CO2)O)O)O    		 3-[(2R)-oxiran-2-yl]propyl beta-D-xylopyranoside;
    4,5-EPOXYPENTYL-BETA-D-XYLOSIDE;
    3-[(2R)-oxiran-2-yl]propyl beta-D-xyloside;
    3-[(2R)-oxiran-2-yl]propyl D-xyloside;
    3-[(2R)-oxiran-2-yl]propyl xyloside
    15756
    C5Y    		 1 C18 H28 N5 O8 P InChI=1S/C18H28N5O8P/c1-2
    -3-4-5-6-7-12(24)31-32(27
    ,28)29-8-11-14(25)15(26)1
    8(30-11)23-10-22-13-16(19
    )20-9-21-17(13)23/h9-11,1
    4-15,18,25-26H,2-8H2,1H3,
    (H,27,28)(H2,19,20,21)/t1
    1-,14-,15-,18-/m1/s1;
    AJYSFZDSJUTHRW-XKLVTHTNSA-N    		 CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCC
    C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)O; CCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; C
    CCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncn
    c32)C(O)C1O; CCCCCCCC(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine
    15757
    C5Z    		 1 C26 H30 N6 O4 InChI=1S/C26H30N6O4/c1-16
    (2)32-7-5-31(6-8-32)15-19
    -13-28-25(36-19)20-9-17(1
    1-23-22(20)14-29-30-23)18
    -10-21(26(33)35-4)24(34-3
    )27-12-18/h9-14,16H,5-8,1
    5H2,1-4H3,(H,29,30);
    RKURWVGLSOZAMD-UHFFFAOYSA-N    		 COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4o
    c(CN5CCN(CC5)C(C)C)cn4; CC(C)N1CCN(CC1)C
    c2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC
    )C(=O)OC    		 methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate
    15758
    C60
    CHEMBL293196
    ZINC000003917787    		 1 C39 H63 N5 O6 S InChI=1S/C39H63N5O6S/c1-7
    -8-19-41-37(47)32(27(2)3)
    23-35(45)33(21-29-17-13-1
    0-14-18-29)43-38(48)34(22
    -31-24-40-26-42-31)44-36(
    46)30(20-28-15-11-9-12-16
    -28)25-51(49,50)39(4,5)6/
    h9,11-12,15-16,24,26-27,2
    9-30,32-35,45H,7-8,10,13-
    14,17-23,25H2,1-6H3,(H,40
    ,42)(H,41,47)(H,43,48)(H,
    44,46)/t30-,32+,33+,34+,3
    5+/m1/s1;
    GGKXIITZBSPCQP-IZIWAXSGSA-N    		 CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC
    1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc
    3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C; CCCC
    NC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)
    [CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)C[
    S](=O)(=O)C(C)(C)C)C(C)C; CCCCNC(=O)C(CC
    (C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C
    (Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C    		 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
    15759
    C61
    CHEMBL562634
    ZINC000004393139    		 2 C27 H48 N2 O5 InChI=1S/C27H48N2O5/c1-7-
    8-12-29-27(31)20(4)15-24(
    30)23(28)18-22(19(2)3)16-
    21-10-11-25(33-6)26(17-21
    )34-14-9-13-32-5/h10-11,1
    7,19-20,22-24,30H,7-9,12-
    16,18,28H2,1-6H3,(H,29,31
    )/t20-,22+,23+,24+/m1/s1;
    HMXUWQWZWZLSAO-KAMZKSLDSA-N    		 CCCCNC(=O)C(C)CC(C(CC(Cc1ccc(c(c1)OCCCOC
    )OC)C(C)C)N)O; O=C(NCCCC)C(C)CC(O)C(N)CC
    (C(C)C)Cc1cc(OCCCOC)c(OC)cc1; CCCCNC(=O)
    [CH](C)C[CH](O)[CH](N)C[CH](Cc1ccc(OC)c(
    OCCCOC)c1)C(C)C; CCCCNC(=O)[C@H](C)C[C@@
    H]([C@H](C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(
    C)C)N)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@
    H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C    		 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
    15760
    C62
    CHEMBL232148
    DB07531    		 1 C14 H10 N2 O5 S2 InChI=1S/C14H10N2O5S2/c15
    -23(19,20)10-4-1-8(2-5-10
    )11-6-3-9(21-11)7-12-13(1
    7)16-14(18)22-12/h1-7H,(H
    2,15,19,20)(H,16,17,18)/b
    12-7-;
    JNPRTUHVCHGFHJ-GHXNOFRVSA-N    		 c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)S(=O
    )(=O)N; c1cc(ccc1c2ccc(o2)\C=C/3\C(=O)NC
    (=O)S3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1
    )c2oc(cc2)C=C3SC(=O)NC3=O; N[S](=O)(=O)c
    1ccc(cc1)c2oc(cc2)\C=C3/SC(=O)NC3=O; O=C
    1C(\SC(=O)N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)
    N)cc3    		 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
    15761
    C63
    ZINC000098208725    		 1 C20 H43 O5 P InChI=1S/C20H43O5P/c1-4-7
    -10-12-15-23-18-20(24-16-
    13-11-8-5-2)19-25-26(21,2
    2)17-14-9-6-3/h20H,4-19H2
    ,1-3H3,(H,21,22)/t20-/m1/
    s1;
    PSVODCVMDBUUJZ-HXUWFJFHSA-N    		 O=P(OCC(OCCCCCC)COCCCCCC)(O)CCCCC; CCCCC
    COC[CH](CO[P](O)(=O)CCCCC)OCCCCCC; CCCCC
    COC[C@H](COP(=O)(CCCCC)O)OCCCCCC; CCCCCC
    OCC(COP(=O)(CCCCC)O)OCCCCCC; CCCCCCOC[C@
    H](CO[P](O)(=O)CCCCC)OCCCCCC    		 (2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate
    15762
    C64
    CHEMBL1231618
    ZINC000058632604    		 6 C18 H13 Br N4 O S InChI=1S/C18H13BrN4OS/c19
    -12-5-7-13(8-6-12)21-16(2
    4)11-23-15-4-2-1-3-14(15)
    22-17(23)18-20-9-10-25-18
    /h1-10H,11H2,(H,21,24);
    GUHIASUSWSGRHY-UHFFFAOYSA-N    		 Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1;
    c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4n
    ccs4    		 N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide
    15763
    C65
    ZINC000584905532    		 4 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c19-1
    5(18-20)11-8-12-6-9-14(10
    -7-12)17-16-13-4-2-1-3-5-
    13/h1-11,20H,(H,18,19)/b1
    1-8+,17-16+;
    FBLBOLZQIKQUIK-USZUYCLASA-N    		 c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C(=O)NO; c
    1cccc(c1)\N=N\c2ccc(cc2)\C=C\C(NO)=O; c1
    ccc(cc1)N=Nc2ccc(cc2)C=CC(=O)NO; ONC(=O)
    C=Cc1ccc(cc1)N=Nc2ccccc2; ONC(=O)/C=C/c1
    ccc(cc1)N=Nc2ccccc2    		 (2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
    15764
    C66
    ZINC000033821243    		 0 C14 H24 N6 O4 InChI=1S/C14H24N6O4/c15-5
    -2-1-3-10(13(22)23)20(8-6
    -16)12(21)9-19-7-4-11(17)
    18-14(19)24/h4,7,10H,1-3,
    5-6,8-9,15-16H2,(H,22,23)
    (H2,17,18,24)/t10-/m1/s1;
    VSVRCXCSVDYVFE-SNVBAGLBSA-N    		 O=C1N=C(C=CN1CC(=O)N(C(C(=O)O)CCCCN)CCN)
    N; C1=CN(C(=O)N=C1N)CC(=O)N(CCN)[C@H](CC
    CCN)C(=O)O; NCCCC[C@@H](N(CCN)C(=O)CN1C=
    CC(=NC1=O)N)C(O)=O; C1=CN(C(=O)N=C1N)CC(
    =O)N(CCN)C(CCCCN)C(=O)O; NCCCC[CH](N(CCN
    )C(=O)CN1C=CC(=NC1=O)N)C(O)=O    		 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE
    15765
    C67    		 0 C9 H18 N4 O4 InChI=1S/C9H18N4O4/c10-6(
    8(16)17)2-1-4-12-9(11)13-
    5-3-7(14)15/h6H,1-5,10H2,
    (H,14,15)(H,16,17)(H3,11,
    12,13)/t6-/m0/s1;
    SGNRWCNMYREATQ-LURJTMIESA-N    		 N[CH](CCCNC(=N)NCCC(O)=O)C(O)=O; [H]/N=C
    (\NCCC[C@@H](C(=O)O)N)/NCCC(=O)O; N[C@@H
    ](CCCNC(=N)NCCC(O)=O)C(O)=O; C(CC(C(=O)O
    )N)CNC(=N)NCCC(=O)O; NC(C(=O)O)CCCN\C(=N
    )NCCC(O)=O    		 N~5~-[N-(2-carboxyethyl)carbamimidoyl]-L-ornithine
    15766
    C68
    CHEMBL4541841    		 1 C12 H19 N O8 InChI=1S/C12H19NO8/c1-6(2
    )5-8(11(18)19)21-12(20)13
    -7(10(16)17)3-4-9(14)15/h
    6-8H,3-5H2,1-2H3,(H,13,20
    )(H,14,15)(H,16,17)(H,18,
    19)/t7-,8-/m0/s1;
    GCAXQXOSZUNUBK-YUMQZZPRSA-N    		 CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C
    (O)=O; CC(C)CC(C(=O)O)OC(=O)NC(CCC(=O)O)
    C(=O)O; CC(C)C[C@@H](C(=O)O)OC(=O)N[C@@H
    ](CCC(=O)O)C(=O)O; CC(C)C[C@H](OC(=O)N[C
    @@H](CCC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
    15767
    C69
    ZINC000002949542    		 2 C17 H16 Br N O3 S InChI=1S/C17H16BrNO3S/c1-
    21-13-6-7-14(15(9-13)22-2
    )19-16(20)10-23-17(19)11-
    4-3-5-12(18)8-11/h3-9,17H
    ,10H2,1-2H3/t17-/m0/s1;
    MVWNPZYLNLATCH-KRWDZBQOSA-N    		 COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br;
    COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC
    )c1; COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3c
    ccc(c3)Br; COc1ccc(N2[C@@H](SCC2=O)c3ccc
    c(Br)c3)c(OC)c1; O=C2N(c1c(OC)cc(OC)cc1)
    C(SC2)c3cccc(Br)c3    		 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
    15768
    C6A
    ZINC000098208726    		 1 C29 H38 F2 N2 O3 InChI=1S/C29H38F2N2O3/c1-
    17(34)33-25(12-19-9-21(30
    )13-22(31)10-19)26(35)16-
    32-24-14-28(20-6-7-20)36-
    27-8-5-18(11-23(24)27)15-
    29(2,3)4/h5,8-11,13,20,24
    -26,28,32,35H,6-7,12,14-1
    6H2,1-4H3,(H,33,34)/t24-,
    25-,26+,28+/m0/s1;
    IBLLHMQPQAMFLM-WDTRASESSA-N    		 CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN
    [C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC
    4; CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](
    CN[C@H]2C[C@@H](Oc3c2cc(cc3)CC(C)(C)C)C4
    CC4)O; CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2CC
    (Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O; CC(=O)N[
    CH](Cc1cc(F)cc(F)c1)[CH](O)CN[CH]2C[CH](
    Oc3ccc(CC(C)(C)C)cc23)C4CC4; Fc1cc(cc(F)
    c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)cc
    c(c4)CC(C)(C)C    		 N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
    15769
    C6B
    ZINC000004535605    		 1 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-6(14)
    7(4(3-13)19-8)20-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6+,7+,8-/m0/s1;
    UOOOPKANIPLQPU-IHBLQFBFSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)
    O)O; O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2
    O)CO; NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)
    [C@@H](O[P](O)(O)=O)[C@H]2O; C1=CN(C(=O)
    N=C1N)[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)
    OP(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH
    ](CO)[CH](O[P](O)(O)=O)[CH]2O    		 [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
    15770
    C6C
    ZINC000033625807    		 0 C9 H17 N O2 S2 InChI=1S/C9H17NO2S2/c10-8
    (9(11)12)6-13-14-7-4-2-1-
    3-5-7/h7-8H,1-6,10H2,(H,1
    1,12)/t8-/m0/s1;
    DYOSZCUUPLADPV-QMMMGPOBSA-N    		 O=C(O)C(N)CSSC1CCCCC1; C1CCC(CC1)SSCC(C(
    =O)O)N; C1CCC(CC1)SSC[C@@H](C(=O)O)N; N[
    CH](CSSC1CCCCC1)C(O)=O; N[C@@H](CSSC1CCC
    CC1)C(O)=O    		 S-CYCLOHEXYL THIOCYSTEINE
    15771
    C6D    		 0 C9 H20 N4 O3 InChI=1S/C9H20N4O3/c10-7(
    8(15)16)3-1-4-12-9(11)13-
    5-2-6-14/h7,14H,1-6,10H2,
    (H,15,16)(H3,11,12,13)/t7
    -/m0/s1;
    YCHONDWDFOKMRR-ZETCQYMHSA-N    		 C(CC(C(=O)O)N)CNC(=N)NCCCO; N[CH](CCCNC(
    =N)NCCCO)C(O)=O; N[C@@H](CCCNC(=N)NCCCO)
    C(O)=O; NC(C(=O)O)CCCN\C(=N)NCCCO; [H]/N
    =C(\NCCC[C@@H](C(=O)O)N)/NCCCO    		 N~5~-[N-(3-hydroxypropyl)carbamimidoyl]-L-ornithine
    15772
    C6F
    CHEMBL3301622
    DB12141
    ZINC000113476229    		 2 C29 H44 N8 O3 InChI=1S/C29H44N8O3/c1-4-
    23-28(31-20-9-17-40-18-10
    -20)34-29(26(33-23)27(30)
    38)32-21-5-6-24(25(19-21)
    39-3)37-11-7-22(8-12-37)3
    6-15-13-35(2)14-16-36/h5-
    6,19-20,22H,4,7-18H2,1-3H
    3,(H2,30,38)(H2,31,32,34);
    GYQYAJJFPNQOOW-UHFFFAOYSA-N    		 CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C
    )CC4)c(OC)c2)nc1NC5CCOCC5; CCc1c(nc(c(n1
    )C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(C
    C4)C)NC5CCOCC5    		 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;
    gilteritinib
    15773
    C6G
    ZINC000098208727    		 0 C12 H16 N5 O9 P InChI=1S/C12H16N5O9P/c13-
    12-15-10-9(11(16-12)24-3-
    8(19)20)14-4-17(10)7-1-5(
    18)6(26-7)2-25-27(21,22)2
    3/h4-7,18H,1-3H2,(H,19,20
    )(H2,13,15,16)(H2,21,22,2
    3)/t5-,6+,7+/m0/s1;
    HZVGFAJHLDXTMX-RRKCRQDMSA-N    		 Nc1nc(OCC(O)=O)c2ncn([CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3)c2n1; O=C(O)COc3nc(nc1c3
    ncn1C2OC(C(O)C2)COP(=O)(O)O)N; Nc1nc(OCC
    (O)=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](
    O)(O)=O)O3)c2n1; c1nc2c(n1C3CC(C(O3)COP(
    =O)(O)O)O)nc(nc2OCC(=O)O)N; c1nc2c(n1[C@
    H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2
    OCC(=O)O)N    		 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
    15774
    C6H
    CHEMBL4537101    		 2 C24 H33 Cl N2 O2 InChI=1S/C24H33ClN2O2/c1-
    29-24-19-9-12-26-23(19)21
    (25)15-20(24)22(28)8-7-17
    -10-13-27(14-11-17)16-18-
    5-3-2-4-6-18/h9,12,15,17-
    18,26H,2-8,10-11,13-14,16
    H2,1H3;
    DUUYHLUSDHATNS-UHFFFAOYSA-N    		 COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3
    )CC4CCCCC4; COc1c2cc[nH]c2c(cc1C(=O)CCC3
    CCN(CC3)CC4CCCCC4)Cl    		 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one;
    MR28926
    15775
    C6I    		 1 C13 H16 F N3 O InChI=1S/C13H16FN3O/c14-1
    2-11-8(6-10(15)16-12)7-17
    (13(11)18)9-4-2-1-3-5-9/h
    6,9H,1-5,7H2,(H2,15,16);
    SMGICYCLIWZBPC-UHFFFAOYSA-N    		 Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1; c1c2c(c
    (nc1N)F)C(=O)N(C2)C3CCCCC3    		 6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one
    15776
    C6J    		 6 C8 H14 N O6 P2 InChI=1S/C8H13NO6P2/c1-9-
    5-3-2-4-7(9)6-8(16(10,11)
    12)17(13,14)15/h2-5,8H,6H
    2,1H3,(H3-,10,11,12,13,14
    ,15)/p+1;
    DNSXFQJOCNECTD-UHFFFAOYSA-O    		 C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O;
    C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O; O=P(
    O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O    		 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium
    15777
    C6K
    CHEMBL4526050    		 2 C24 H27 Cl N2 O2 InChI=1S/C24H27ClN2O2/c1-
    29-24-19-9-12-26-23(19)21
    (25)15-20(24)22(28)8-7-17
    -10-13-27(14-11-17)16-18-
    5-3-2-4-6-18/h2-6,9,12,15
    ,17,26H,7-8,10-11,13-14,1
    6H2,1H3;
    BXNNACCQTQBSOO-UHFFFAOYSA-N    		 COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)Cc4c
    cccc4)Cl; COc1c(cc(Cl)c2[nH]ccc12)C(=O)C
    CC3CCN(CC3)Cc4ccccc4    		 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one
    15778
    C6L
    DB07532    		 6 C10 H19 N O4 InChI=1S/C10H19NO4/c1-2-3
    -4-5-9(13)11-8(6-7-12)10(
    14)15/h8,12H,2-7H2,1H3,(H
    ,11,13)(H,14,15)/t8-/m0/s
    1;
    BJLILZXVIKTHKQ-QMMMGPOBSA-N    		 CCCCCC(=O)N[C@@H](CCO)C(O)=O; CCCCCC(=O)
    N[C@@H](CCO)C(=O)O; CCCCCC(=O)NC(CCO)C(=
    O)O; CCCCCC(=O)N[CH](CCO)C(O)=O; O=C(O)C
    (NC(=O)CCCCC)CCO    		 N-hexanoyl-L-homoserine
    15779
    C6M    		 3 C10 H18 N O6 P2 InChI=1S/C10H17NO6P2/c1-2
    -6-11-7-4-3-5-9(11)8-10(1
    8(12,13)14)19(15,16)17/h3
    -5,7,10H,2,6,8H2,1H3,(H3-
    ,12,13,14,15,16,17)/p+1;
    KNULKELAVSFYBS-UHFFFAOYSA-O    		 O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O; CC
    C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O;
    CCC[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O    		 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium
    15780
    C6N    		 5 C47 H84 O22 InChI=1S/C47H84O22/c48-19
    -27-31(52)33(54)37(58)45(
    64-27)68-41-29(21-50)66-4
    3(39(60)35(41)56)62-23-47
    (17-9-7-15-25-11-3-1-4-12
    -25,18-10-8-16-26-13-5-2-
    6-14-26)24-63-44-40(61)36
    (57)42(30(22-51)67-44)69-
    46-38(59)34(55)32(53)28(2
    0-49)65-46/h25-46,48-61H,
    1-24H2/t27-,28-,29-,30-,3
    1-,32-,33+,34+,35-,36-,37
    -,38-,39-,40-,41-,42-,43-
    ,44-,45-,46-/m1/s1;
    IBVSQWFQEONEKZ-VWHTXWAPSA-N    		 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[
    C@H](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[C
    @@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[
    C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)
    O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O; C1
    CCC(CC1)CCCCC(CCCCC2CCCCC2)(CO[C@H]3[C@@
    H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@
    H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO
    [C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[
    C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)
    O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](
    O)[CH](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO
    [CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O
    )[CH](O)[CH]6O)[CH](O)[CH]5O)O[CH]2CO)[C
    H](O)[CH](O)[CH]1O; C1CCC(CC1)CCCCC(CCCC
    C2CCCCC2)(COC3C(C(C(C(O3)CO)OC4C(C(C(C(O
    4)CO)O)O)O)O)O)COC5C(C(C(C(O5)CO)OC6C(C(
    C(C(O6)CO)O)O)O)O)O; O(CC(CCCCC1CCCCC1)(
    CCCCC2CCCCC2)COC4OC(CO)C(OC3OC(CO)C(O)C(
    O)C3O)C(O)C4O)C6OC(C(OC5OC(CO)C(O)C(O)C5
    O)C(O)C6O)CO    		 6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    15781
    C6O    		 2 C34 H39 Cl F N7 O2 InChI=1S/C34H39ClFN7O2/c1
    -5-29(44)42-13-7-8-24(20-
    42)43-32-26(22(3)30(33(43
    )45)25-9-6-10-27(36)31(25
    )35)19-37-34(39-32)38-23-
    11-12-28(21(2)18-23)41-16
    -14-40(4)15-17-41/h6,9-12
    ,18-19,24H,5,7-8,13-17,20
    H2,1-4H3,(H,37,38,39)/t24
    -/m0/s1;
    REZLHNFSSBBSFC-DEOSSOPVSA-N    		 CCC(=O)N1CCC[C@@H](C1)N2C(=O)C(=C(C)c3cn
    c(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(
    F)c6Cl; CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C(
    C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c
    6cccc(F)c6Cl; CCC(=O)N1CCC[C@@H](C1)N2c3
    c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(=C(
    C2=O)c6cccc(c6Cl)F)C; CCC(=O)N1CCCC(C1)N
    2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(
    =C(C2=O)c6cccc(c6Cl)F)C    		 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
    15782
    C6P
    ZINC000016052506    		 13 C11 H17 N2 O7 P S InChI=1S/C11H17N2O7PS/c1-
    6-10(14)8(3-13-9(5-22)11(
    15)16)7(2-12-6)4-20-21(17
    ,18)19/h2,9,13-14,22H,3-5
    H2,1H3,(H,15,16)(H2,17,18
    ,19)/t9-/m0/s1;
    FPVGQJHHLSVHOT-VIFPVBQESA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O)
    c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)
    C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC
    (CS)C(=O)O)O; O=C(O)C(NCc1c(cnc(c1O)C)CO
    P(=O)(O)O)CS; Cc1c(c(c(cn1)COP(=O)(O)O)C
    N[C@@H](CS)C(=O)O)O    		 N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE;
    4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
    15783
    C6Q
    CHEMBL259175
    ZINC000049952196    		 1 C36 H63 N O9 InChI=1S/C36H63NO9/c1-2-3
    -4-5-6-7-8-9-10-11-12-18-
    23-29(39)32(41)28(26-45-3
    6-35(44)34(43)33(42)30(25
    -38)46-36)37-31(40)24-19-
    14-17-22-27-20-15-13-16-2
    1-27/h13,15-16,20-21,28-3
    0,32-36,38-39,41-44H,2-12
    ,14,17-19,22-26H2,1H3,(H,
    37,40)/t28-,29+,30+,32-,3
    3-,34-,35+,36-/m0/s1;
    OIUCZFOCUKYLRK-QNAIHFNASA-N    		 CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCC
    Cc2ccccc2; CCCCCCCCCCCCCC[C@@H](O)[C@@H]
    (O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H]
    (O)[C@H]1O)NC(=O)CCCCCc2ccccc2; O=C(NC(C
    OC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCC
    CCC)CCCCCc2ccccc2; CCCCCCCCCCCCCCC(C(C(C
    OC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCc2cccc
    c2)O)O; CCCCCCCCCCCCCC[C@H]([C@H]([C@H](
    CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)O)NC(=O)CCCCCc2ccccc2)O)O    		 N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide;
    (2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    15784
    C6R
    CHEMBL4473080    		 1 C23 H21 F2 N5 O2 S InChI=1S/C23H21F2N5O2S/c1
    -23(17(12-33-22(26)30-23)
    14-5-3-2-4-6-14)16-9-15(7
    -8-18(16)25)29-21(31)19-1
    0-28-20(11-27-19)32-13-24
    /h2-11,17H,12-13H2,1H3,(H
    2,26,30)(H,29,31)/t17-,23
    -/m1/s1;
    BCDWEYSMCDBNJS-UZUQRXQVSA-N    		 CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=
    O)c4cnc(cn4)OCF; C[C@]1([C@H](CSC(=N1)N)
    c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF;
    C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)
    c4cnc(OCF)cn4)ccc3F; C[C@@]1(N=C(N)SC[C@
    @H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)cc
    c3F    		 N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    15785
    C6S
    CHEMBL5283816
    ZINC000584905536    		 5 C16 H20 B N O5 InChI=1S/C16H20BNO5/c19-1
    5(10-5-2-1-3-6-10)18-13-9
    -11-7-4-8-12(16(20)21)14(
    11)23-17(13)22/h4,7-8,10,
    13,22H,1-3,5-6,9H2,(H,18,
    19)(H,20,21)/t13-/m0/s1;
    ZRHUJXRVIMMHFG-ZDUSSCGKSA-N    		 B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCC
    CC3)O; OB1Oc2c(C[CH]1NC(=O)C3CCCCC3)cccc
    2C(O)=O; OB1Oc2c(C[C@@H]1NC(=O)C3CCCCC3)
    cccc2C(O)=O; B1(C(Cc2cccc(c2O1)C(=O)O)NC
    (=O)C3CCCCC3)O    		 (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
    15786
    C6T
    ZINC000301054530    		 1 C11 H20 N3 O12 P3 InChI=1S/C11H20N3O12P3/c1
    -6-3-14(11(17)12-10(6)16)
    9-2-7(15)8(26-9)4-25-29(2
    3,24)13-27(18,19)5-28(20,
    21)22/h3,7-9,15H,2,4-5H2,
    1H3,(H,12,16,17)(H2,20,21
    ,22)(H3,13,18,19,23,24)/t
    7-,8+,9+/m0/s1;
    ARKIPWDBYLJBIH-DJLDLDEBSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(NP(=O)(CP(=O)(O)O)O)O)O; CC1=CN
    ([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=
    O)C[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN(C(=
    O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(CP(=O)(
    O)O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H](
    CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C
    (=O)NC1=O; O=P(O)(O)CP(=O)(O)NP(=O)(O)OC
    C2OC(N1C(=O)NC(=O)C(=C1)C)CC2O    		 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine
    15787
    C6U
    CHEMBL2347211
    ZINC000034951408    		 1 C17 H16 Cl F N4 O S InChI=1S/C17H16ClFN4OS/c1
    -17(6-7-25-16(20)23-17)12
    -8-11(3-4-13(12)19)22-15(
    24)14-5-2-10(18)9-21-14/h
    2-5,8-9H,6-7H2,1H3,(H2,20
    ,23)(H,22,24)/t17-/m0/s1;
    VVZZZUNCWSTIOI-KRWDZBQOSA-N    		 CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn
    3)Cl; C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O
    )c3ccc(cn3)Cl; C[C@]1(CCSC(=N1)N)c2cc(NC
    (=O)c3ccc(Cl)cn3)ccc2F; C[C]1(CCSC(=N1)N
    )c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F    		 N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide
    15788
    C6V
    CHEMBL4076124
    DB15362    		 4 C25 H17 F3 O4 S InChI=1S/C25H17F3O4S/c1-2
    5(27,28)20-12-15(26)5-9-1
    8(20)24-23(19-10-6-16(29)
    13-21(19)33-24)32-17-7-2-
    14(3-8-17)4-11-22(30)31/h
    2-13,29H,1H3,(H,30,31)/b1
    1-4+;
    SJXNPGGVGZXKKI-NYYWCZLTSA-N    		 [C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(
    F)F)cc(cc2)F)cc4)=[C@H]C(=O)O; CC(c1cc(c
    cc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O)
    O)F)(F)F; CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)
    Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F; CC(F)(F)c
    1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O)
    =O)cc4; CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc
    3c2Oc4ccc(/C=C/C(O)=O)cc4    		 LSZ102;
    (2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
    15789
    C6W    		 4 C14 H24 N O4 P InChI=1S/C14H24NO4P/c1-15
    (2,3)11-13-19-20(16,17)18
    -12-7-10-14-8-5-4-6-9-14/
    h4-6,8-9H,7,10-13H2,1-3H3;
    NFUBQNQOSNBRKK-UHFFFAOYSA-N    		 C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1;
    C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1;
    [O-]P(=O)(OCC[N+](C)(C)C)OCCCc1ccccc1    		 3-Cyclohexyl-1-Propylphosphocholine
    15790
    C6X    		 1 C23 H18 N4 O2 InChI=1S/C23H18N4O2/c1-26
    -19-12-16-7-4-10-25-22(16
    )27(13-14-5-2-6-15(11-14)
    21(24)28)18-9-3-8-17(20(1
    8)19)23(26)29/h2-12H,13H2
    ,1H3,(H2,24,28);
    LLURIYDBKUPAAA-UHFFFAOYSA-N    		 CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncc
    cc5C=C1c23; CN1C2=Cc3cccnc3N(c4c2c(ccc4)
    C1=O)Cc5cccc(c5)C(=O)N    		 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
    15791
    C6Z
    ZINC000003052260    		 1 C11 H8 Cl2 N2 S InChI=1S/C11H8Cl2N2S/c12-
    8-2-1-7(10(13)6-8)5-9-3-4
    -11(16)15-14-9/h1-4,6H,5H
    2,(H,15,16);
    AOKAGOZDKVLYMU-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S; Sc1ccc(Cc2
    ccc(Cl)cc2Cl)nn1    		 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
    15792
    C7    		 3 C17 H15 F3 N2 O3 InChI=1S/C17H15F3N2O3/c18
    -17(19,20)13-6-3-5-12(10-
    13)16(24)21-14-7-2-1-4-11
    (14)8-9-15(23)22-25/h1-7,
    10,25H,8-9H2,(H,21,24)(H,
    22,23);
    QXXNUWFIASXMCG-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC(=O)NO)NC(=O)c2cccc(c2)C(F
    )(F)F; ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2)
    C(F)(F)F; O=C(NO)CCc1c(cccc1)NC(c2cc(ccc
    2)C(F)(F)F)=O    		 N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide
    15793
    C70
    CHEMBL1231624
    ZINC000058649788    		 1 C18 H18 Cl N5 O S InChI=1S/C18H18ClN5OS/c19
    -11-5-3-10(4-6-11)14-8-13
    -16(26-14)15(17(20)25)23-
    24-18(13)22-12-2-1-7-21-9
    -12/h3-6,8,12,21H,1-2,7,9
    H2,(H2,20,25)(H,22,24)/t1
    2-/m0/s1;
    OIVCIDIQAWPEAZ-LBPRGKRZSA-N    		 NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4cc
    c(Cl)cc4; Clc4ccc(c2sc1c(nnc(c1c2)NC3CCC
    NC3)C(=O)N)cc4; c1cc(ccc1c2cc3c(s2)c(nnc
    3NC4CCCNC4)C(=O)N)Cl; c1cc(ccc1c2cc3c(s2
    )c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl; NC(=O)c1
    nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4    		 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
    15794
    C71
    ZINC000016052051    		 2 C23 H36 N4 O5 S2 InChI=1S/C23H36N4O5S2/c1-
    18(27-34(31,32)19-8-4-3-5
    -9-19)25-20(16-22(2)10-6-
    7-11-22)21(28)26-23(17-24
    )12-14-33(29,30)15-13-23/
    h3-5,8-9,20H,6-7,10-17,24
    H2,1-2H3,(H,25,27)(H,26,2
    8)/t20-/m0/s1;
    HHATUZWPRPHWDY-FQEVSTJZSA-N    		 CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C(
    =O)NC3(CCS(=O)(=O)CC3)CN; C/C(=N\S(=O)(=
    O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3
    (CCS(=O)(=O)CC3)CN; O=S3(=O)CCC(NC(=O)C(
    N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(
    CC3)CN; CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN
    )CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3;
    CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S
    ](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3    		 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE
    15795
    C72
    CHEMBL1231626
    ZINC000043132585    		 1 C19 H19 Cl N4 O S InChI=1S/C19H19ClN4OS/c20
    -12-5-3-11(4-6-12)16-8-14
    -17(26-16)15(18(21)25)10-
    23-19(14)24-13-2-1-7-22-9
    -13/h3-6,8,10,13,22H,1-2,
    7,9H2,(H2,21,25)(H,23,24)
    /t13-/m0/s1;
    QTBPGDBHORPJSA-ZDUSSCGKSA-N    		 Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N
    )cc4; NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc1
    3)c4ccc(Cl)cc4; NC(=O)c1cnc(N[CH]2CCCNC2
    )c3cc(sc13)c4ccc(Cl)cc4; c1cc(ccc1c2cc3c
    (s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl; c1cc(
    ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl    		 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide
    15796
    C73
    CHEMBL470288
    ZINC000040394718    		 1 C17 H19 Cl N4 O2 S InChI=1S/C17H19ClN4O2S/c1
    8-11-5-3-10(4-6-11)14-8-1
    3(16(25-14)22-17(19)24)15
    (23)21-12-2-1-7-20-9-12/h
    3-6,8,12,20H,1-2,7,9H2,(H
    ,21,23)(H3,19,22,24)/t12-
    /m0/s1;
    MZBVMTJFZZINAF-LBPRGKRZSA-N    		 c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3C
    CCNC3)Cl; c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=
    O)NC3CCCNC3)Cl; O=C(Nc2sc(cc2C(=O)NC1CCC
    NC1)c3ccc(Cl)cc3)N; NC(=O)Nc1sc(cc1C(=O)
    N[CH]2CCCNC2)c3ccc(Cl)cc3; NC(=O)Nc1sc(c
    c1C(=O)N[C@H]2CCCNC2)c3ccc(Cl)cc3    		 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
    15797
    C74    		 1 C16 H15 N4 O4 S InChI=1S/C16H15N4O4S/c21-
    25(22)24-12-3-1-2-11(8-12
    )13-9-17-15-14(13)16(19-1
    0-18-15)20-4-6-23-7-5-20/
    h1-3,8-10H,4-7H2,(H,17,18
    ,19)/q+1;
    WLTPUCQGHKJLHH-UHFFFAOYSA-N    		 c1cc(cc(c1)O[S+](=O)=O)c2c[nH]c3c2c(ncn3
    )N4CCOCC4; O=[S+](=O)Oc1cccc(c1)c2c[nH]c
    3ncnc(N4CCOCC4)c23    		 4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
    15798
    C75
    CHEMBL233553
    DB07533
    ZINC000014963227    		 2 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c1-
    17-24(20,21)11-5-2-9(3-6-
    11)12-7-4-10(22-12)8-13-1
    4(19)18-15(16)23-13/h2-8,
    17H,1H3,(H2,16,18,19)/b13
    -8-;
    FJJJERLTHDXEPT-JYRVWZFOSA-N    		 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(
    =O)(=O)NC)cc3; CN[S](=O)(=O)c1ccc(cc1)c2
    oc(cc2)\C=C3/SC(=N)NC3=O; [H]N=C1NC(=O)C
    (=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)S1; [H
    ]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)S
    (=O)(=O)NC)/S1; CN[S](=O)(=O)c1ccc(cc1)c
    2oc(cc2)C=C3SC(=N)NC3=O    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
    15799
    C76
    ZINC000004290140    		 7 C8 H12 F3 N O6 InChI=1S/C8H12F3NO6/c9-8(
    10,11)7(17)12-3-5(15)4(14
    )2(1-13)18-6(3)16/h2-6,13
    -16H,1H2,(H,12,17)/t2-,3-
    ,4-,5-,6-/m1/s1;
    ZXNYUXIMAXVSFN-QZABAPFNSA-N    		 C(C1C(C(C(C(O1)O)NC(=O)C(F)(F)F)O)O)O; O
    C[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C
    @@H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH](NC(
    =O)C(F)(F)F)[CH](O)[CH]1O; C([C@@H]1[C@H
    ]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C(F)(F)
    F)O)O)O    		 2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide;
    N-trifluoroacetyl-D-glucosamine
    15800
    C77
    ZINC000098208729    		 1 C25 H34 N10 O4 S InChI=1S/C25H34N10O4S/c1-
    25(2)38-19-15(37-23(20(19
    )39-25)35-12-29-18-21(26)
    27-11-28-22(18)35)9-34-8-
    13(32-33-34)6-4-3-5-7-16-
    17-14(10-40-16)30-24(36)3
    1-17/h8,11-12,14-17,19-20
    ,23H,3-7,9-10H2,1-2H3,(H2
    ,26,27,28)(H2,30,31,36)/t
    14-,15+,16-,17-,19+,20+,2
    3+/m0/s1;
    JOAMEQGLLLPUCO-SGEVEQOLSA-N    		 CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4S
    C[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H]
    2O1)n6cnc7c(N)ncnc67; CC1(O[C@@H]2[C@H](
    O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)Cn5cc(nn
    5)CCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C
    ; O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CC7OC(n4
    c5ncnc(N)c5nc4)C6OC(OC67)(C)C; CC1(OC2C(
    OC(C2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCCC6
    C7C(CS6)NC(=O)N7)C; CC1(C)O[CH]2[CH](Cn3
    cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)O[
    CH]([CH]2O1)n6cnc7c(N)ncnc67    		 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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