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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
    13001
    A1IFL    		 8 C36 H57 N5 O10 InChI=1S/C36H57N5O10/c1-2
    4-30(22-43)37-23-35(2,47)
    36(48,51-24)31(20-25-7-5-
    4-6-8-25)40-34(46)29(19-2
    6-9-11-27(49-3)12-10-26)3
    9-33(45)28(13-16-42)38-32
    (44)21-41-14-17-50-18-15-
    41/h9-12,22,24-25,28-31,3
    7,42,47-48H,4-8,13-21,23H
    2,1-3H3,(H,38,44)(H,39,45
    )(H,40,46)/t24-,28+,29+,3
    0-,31+,35-,36+/m1/s1;
    QYIOHDOWDBWIOM-HFFQPBMXSA-N    		 COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2
    CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[
    C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1; C[C@@
    H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC2CCCC
    C2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H]
    (CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O; CC1C(NC
    C(C(O1)(C(CC2CCCCC2)NC(=O)C(Cc3ccc(cc3)O
    C)NC(=O)C(CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O
    ; COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2
    CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH]
    (C)[CH](NC[C]4(C)O)C=O)cc1    		 (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide;
    epoxyketone inhibitor 42
    13002
    A1IG2    		 1 C36 H42 F N9 O16 P2 InChI=1S/C36H42FN9O16P2/c
    1-15-7-20-21(8-16(15)2)46
    -25(49)9-19(17-3-5-18(37)
    6-4-17)36(46)33(42-35(54)
    43-34(36)53)44(20)10-22(4
    7)27(50)23(48)11-59-63(55
    ,56)62-64(57,58)60-12-24-
    28(51)29(52)32(61-24)45-1
    4-41-26-30(38)39-13-40-31
    (26)45/h3-8,13-14,19,22-2
    5,27-29,32,47-52H,9-12H2,
    1-2H3,(H,55,56)(H,57,58)(
    H2,38,39,40)(H,43,53,54)/
    t19-,22+,23-,24-,25-,27+,
    28-,29-,32-,36+/m1/s1;
    ZNKUNMGRWGUSQA-LHVNJQMSSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)
    [C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccc(F)c
    c8; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=
    C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(
    O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)F)
    O; Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C
    (=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](CO
    P(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C
    @@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(c
    c8)F)O; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO
    [P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O
    )[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)
    [C]67[CH](C[CH](O)N7c2cc1C)c8ccc(F)cc8    		 Bomedemstat FAD adduct
    13003
    A1IG6    		 2 C25 H30 F N9 O InChI=1S/C25H30FN9O/c1-3-
    24(36)32-20-10-19(18(26)9
    -21(20)34-8-4-5-17(14-34)
    28-2)31-22-11-23(30-16-6-
    7-16)35-25(33-22)15(12-27
    )13-29-35/h9-11,13,16-17,
    28,30H,3-8,14H2,1-2H3,(H,
    31,33)(H,32,36)/t17-/m0/s
    1;
    OGORXCIJCPHAET-KRWDZBQOSA-N    		 CCC(=O)Nc1cc(c(cc1N2CCCC(C2)NC)F)Nc3cc(n
    4c(n3)c(cn4)C#N)NC5CC5; CCC(=O)Nc1cc(c(c
    c1N2CCC[C@@H](C2)NC)F)Nc3cc(n4c(n3)c(cn4
    )C#N)NC5CC5; CCC(=O)Nc1cc(Nc2cc(NC3CC3)n
    4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC;
    CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2
    )c(F)cc1N5CCC[CH](C5)NC    		 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide;
    7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
    13004
    A1IG7    		 0 C5 H9 N O InChI=1S/C5H9NO/c1-4-2-3-
    5(7)6-4/h4H,2-3H2,1H3,(H,
    6,7)/t4-/m0/s1;
    YVIVRJLWYJGJTJ-BYPYZUCNSA-N    		 CC1CCC(=O)N1; C[CH]1CCC(=O)N1; C[C@H]1CC
    C(=O)N1    		 (5~{S})-5-methylpyrrolidin-2-one
    13005
    A1IGX    		 1 C14 H15 N5 InChI=1S/C14H15N5/c1-11-1
    6-17-14-8-7-13(18-19(11)1
    4)15-10-9-12-5-3-2-4-6-12
    /h2-8H,9-10H2,1H3,(H,15,1
    8);
    PVZFGNSODNZOQM-UHFFFAOYSA-N    		 Cc1nnc2ccc(NCCc3ccccc3)nn12; Cc1nnc2n1nc
    (cc2)NCCc3ccccc3    		 3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    13006
    A1IH3    		 0 C5 H5 I N2 O2 S InChI=1S/C5H5IN2O2S/c1-11
    (9,10)5-7-2-4(6)3-8-5/h2-
    3H,1H3;
    HFGWJMJTMDNNIT-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ncc(I)cn1; CS(=O)(=O)c1ncc
    (cn1)I    		 5-iodanyl-2-methylsulfonyl-pyrimidine
    13007
    A1IIZ    		 1 C23 H27 N9 O7 InChI=1S/C23H27N9O7/c1-2-
    7-26-22(37)15(10-27-17(34
    )12-32-11-14(19(24)35)21(
    36)30-23(32)38)28-16(33)5
    -6-18-29-20(31-39-18)13-4
    -3-8-25-9-13/h3-4,8-9,11,
    15H,2,5-7,10,12H2,1H3,(H2
    ,24,35)(H,26,37)(H,27,34)
    (H,28,33)(H,30,36,38)/t15
    -/m0/s1;
    WGTNFHHLZQGSEM-HNNXBMFYSA-N    		 CCCNC(=O)C(CNC(=O)CN1C=C(C(=O)NC1=O)C(=O
    )N)NC(=O)CCc2nc(no2)c3cccnc3; CCCNC(=O)[
    C@H](CNC(=O)CN1C=C(C(N)=O)C(=O)NC1=O)NC(
    =O)CCc2onc(n2)c3cccnc3; CCCNC(=O)[C@H](C
    NC(=O)CN1C=C(C(=O)NC1=O)C(=O)N)NC(=O)CCc
    2nc(no2)c3cccnc3; CCCNC(=O)[CH](CNC(=O)C
    N1C=C(C(N)=O)C(=O)NC1=O)NC(=O)CCc2onc(n2
    )c3cccnc3    		 2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide
    13008
    A1IJ4    		 0 C12 H18 N2 O3 InChI=1S/C12H18N2O3/c13-9
    -10-4-3-5-11(8-10)17-7-2-
    1-6-14-12(15)16/h3-5,8,14
    H,1-2,6-7,9,13H2,(H,15,16
    );
    PPXAKERDFHSDMN-UHFFFAOYSA-N    		 NCc1cccc(OCCCCNC(O)=O)c1; c1cc(cc(c1)OCC
    CCNC(=O)O)CN    		 4-[3-(aminomethyl)phenoxy]butylcarbamic acid
    13009
    A1IJ8    		 1 C23 H22 Cl F N6 O InChI=1S/C23H22ClFN6O/c1-
    4-31-21-13-8-19(23(26)27-
    10-13)32-12(2)17-9-15(25)
    5-6-16(17)20-14(11-30(3)2
    8-20)7-18(21)22(24)29-31/
    h5-6,8-12H,4,7H2,1-3H3,(H
    2,26,27)/t12-/m1/s1;
    FWZSCAQEBTVTOM-GFCCVEGCSA-N    		 CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4C(Oc
    5cc2cnc5N)C)F)C; CCn1nc(Cl)c2Cc3cn(C)nc3
    c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12; CCn1c
    -2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4[C@H](Oc5
    cc2cnc5N)C)F)C; CCn1nc(Cl)c2Cc3cn(C)nc3c
    4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12    		 NVL-655;
    (14R)-5-Chloro-7-ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin-11-amine;
    7H-8,12-Metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin- 11-amine, 5-chloro-7-ethyl-16-fluoro-2,14-dihydro- 2,14-dimethyl-, (14R)-
    13010
    A1IM3    		 0 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c13-9
    (6-12(15)16)5-8-7-14-11-4
    -2-1-3-10(8)11/h1-4,7,9,1
    4H,5-6,13H2,(H,15,16)/t9-
    /m1/s1;
    DUVVFMLAHWNDJD-SECBINFHSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N; c1ccc2
    c(c1)c(c[nH]2)C[C@H](CC(=O)O)N; N[CH](CC
    (O)=O)Cc1c[nH]c2ccccc12; N[C@@H](CC(O)=O
    )Cc1c[nH]c2ccccc12    		 (3~{R})-3-azanyl-4-(1~{H}-indol-3-yl)butanal
    13011
    A1IM4    		 0 C7 H6 N2 O2 InChI=1S/C7H6N2O2/c8-4-6-
    3-5(7(10)11)1-2-9-6/h1-4,
    8H,(H,10,11)/b8-4+;
    OKIFEJSCTQRTQM-XBXARRHUSA-N    		 [H]/N=C/c1cc(ccn1)C(=O)O; OC(=O)c1ccnc(C
    =N)c1; c1cnc(cc1C(=O)O)C=N    		 2-(iminomethyl)pyridine-4-carboxylic acid
    13012
    A1IM8    		 0 C9 H13 N3 O InChI=1S/C9H13N3O/c1-11-9
    (13)8(10)6-7-2-4-12-5-3-7
    /h2-5,8H,6,10H2,1H3,(H,11
    ,13)/t8-/m1/s1;
    LJVDSZALHNBLNR-MRVPVSSYSA-N    		 CNC(=O)[C@@H](Cc1ccncc1)N; CNC(=O)[C@H](
    N)Cc1ccncc1; CNC(=O)C(Cc1ccncc1)N; CNC(=
    O)[CH](N)Cc1ccncc1    		 (2~{R})-2-azanyl-~{N}-methyl-3-pyridin-4-yl-propanamide
    13013
    A1IMU    		 1 C27 H34 N6 O6 InChI=1S/C27H34N6O6/c1-28
    -25(37)22(34)20(15-17-11-
    12-29-23(17)35)31-24(36)2
    1(14-16-9-10-16)33-13-5-8
    -19(26(33)38)32-27(39)30-
    18-6-3-2-4-7-18/h2-8,13,1
    6-17,20-22,34H,9-12,14-15
    H2,1H3,(H,28,37)(H,29,35)
    (H,31,36)(H2,30,32,39)/t1
    7-,20+,21?,22+/m1/s1;
    KZJFPIFYXVQIAO-UGYVGDFNSA-N    		 CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[
    CH](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O
    ; CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N
    3C=CC=C(C3=O)NC(=O)Nc4ccccc4)O; CNC(=O)[
    C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]
    (CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O; C
    NC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccc
    cc4)O    		 (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide
    13014
    A1IMW    		 0 C9 H20 N2 O5 InChI=1S/C9H20N2O5/c10-1-
    3-14-5-7-16-8-6-15-4-2-11
    -9(12)13/h11H,1-8,10H2,(H
    ,12,13);
    OAZZGQIDCIEELC-UHFFFAOYSA-N    		 C(COCCOCCOCCNC(=O)O)N; NCCOCCOCCOCCNC(O)
    =O    		 2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethylcarbamic acid
    13015
    A1IMX    		 0 C24 H26 N6 O4 InChI=1S/C24H26N6O4/c25-1
    4-16-4-1-5-18(12-16)33-10
    -3-9-30-15-17(28-29-30)8-
    11-34-22-13-21(24(31)32)2
    7-23-19(22)6-2-7-20(23)26
    /h1-2,4-7,12-13,15H,3,8-1
    1,14,25-26H2,(H,31,32);
    GTWPGQQBIMBTAY-UHFFFAOYSA-N    		 NCc1cccc(OCCCn2cc(CCOc3cc(nc4c(N)cccc34)
    C(O)=O)nn2)c1; c1cc(cc(c1)OCCCn2cc(nn2)C
    COc3cc(nc4c3cccc4N)C(=O)O)CN    		 4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-2-carboxylic acid
    13016
    A1IOQ    		 1 C9 H11 Cl N4 O2 InChI=1S/C9H11ClN4O2/c1-1
    2-7-6(8(15)13(2)9(12)16)1
    4(4-3-10)5-11-7/h5H,3-4H2
    ,1-2H3;
    QCIARNIKNKKHFH-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2ncn(CCCl)c2C1=O; CN1c2c(n(
    cn2)CCCl)C(=O)N(C1=O)C    		 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
    13017
    A1J    		 4 C9 H13 B N O9 P S InChI=1S/C9H13BNO9PS/c12-
    9(13)8-3-1-2-7(4-8)5-22(1
    8,19)11-6-10(14)20-21(15,
    16)17/h1-4,11,14H,5-6H2,(
    H,12,13)(H2,15,16,17);
    SEUMVDPBYULKQH-UHFFFAOYSA-N    		 B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)
    (O)O; OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)
    O[P](O)(O)=O; c1ccc(CS(=O)(NCB(OP(O)(O)=
    O)O)=O)cc1C(O)=O    		 3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
    13018
    A1K
    CHEMBL4540808
    ZINC000253387881    		 1 C19 H21 Cl N6 O3 InChI=1S/C19H21ClN6O3/c1-
    21-16-15-12(20)10-22-17(1
    5)25-19(24-16)23-13-4-3-1
    1(9-14(13)28-2)18(27)26-5
    -7-29-8-6-26/h3-4,9-10H,5
    -8H2,1-2H3,(H3,21,22,23,2
    4,25);
    HUEKBQXFNHWTQQ-UHFFFAOYSA-N    		 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)C(=O)N
    4CCOCC4)Cl; CNc1nc(Nc2ccc(cc2OC)C(=O)N3C
    COCC3)nc4[nH]cc(Cl)c14    		 [4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone
    13019
    A1L
    CHEMBL4754642
    ZINC000140068785    		 3 C24 H31 N9 O3 InChI=1S/C24H31N9O3/c1-27
    -24(36)31-23(25)28-14-8-1
    3-20(30-21(34)15-29-32-26
    )22(35)33(16-18-9-4-2-5-1
    0-18)17-19-11-6-3-7-12-19
    /h2-7,9-12,20H,8,13-17H2,
    1H3,(H,30,34)(H4,25,27,28
    ,31,36)/t20-/m0/s1;
    WCLXSHAWFUUDKF-FQEVSTJZSA-N    		 CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2c
    cccc2)NC(=O)C[N-][N+]#N; [H]/N=C(\NCCC[C
    @@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[
    N-][N+]#N)/NC(=O)NC; CNC(=O)NC(=N)NCCC[C
    @H](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)C
    c2ccccc2; CNC(=O)NC(=N)NCCC[CH](NC(=O)C[
    N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2; N#
    [N+][N-]CC(=O)NC(C(=O)N(Cc1ccccc1)Cc2ccc
    cc2)CCCNC(=[N@H])NC(=O)NC    		 [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide
    13020
    A1L04    		 4 C16 H9 Cl F3 N O3 InChI=1S/C16H9ClF3NO3/c17
    -9-3-1-8(2-4-9)13-14(24-2
    1-15(13)16(18,19)20)11-6-
    5-10(22)7-12(11)23/h1-7,2
    2-23H;
    BYNUBBWBGHJHNP-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)c2onc(c2c3ccc(Cl)cc3)C(F)(
    F)F; c1cc(ccc1c2c(onc2C(F)(F)F)c3ccc(cc3
    O)O)Cl    		 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
    13021
    A1L0C    		 8 C18 H33 B N5 O5 InChI=1S/C18H33BN5O5/c1-1
    2(2)9-17(19(27,28)29-13(3
    )15(20)11-25)21-18(26)16-
    10-24(23-22-16)14-7-5-4-6
    -8-14/h10-15,17,27-28H,4-
    9,20H2,1-3H3,(H,21,26)/t1
    3-,15-,17+/m1/s1;
    BGAPNVWHFZNTJI-UNEWFSDZSA-N    		 CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)[B](O
    )(O)O[CH](C)[CH](N)C=O; CC(C)C[C@H](NC(=
    O)c1cn(nn1)C2CCCCC2)[B](O)(O)O[C@H](C)[C
    @H](N)C=O; B(C(CC(C)C)NC(=O)c1cn(nn1)C2C
    CCCC2)(O)(O)OC(C)C(C=O)N; B([C@H](CC(C)C
    )NC(=O)c1cn(nn1)C2CCCCC2)(O)(O)O[C@H](C)
    [C@@H](C=O)N    		 [(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl]oxy-[(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]-$l^{3}-oxidanyl-oxidanyl-boron
    13022
    A1L0D    		 13 C20 H38 B N5 O5 InChI=1S/C20H38BN5O5/c1-1
    4(17(22)13-27)31-21(29,30
    )19(15-8-4-2-5-9-15)23-20
    (28)18-12-26(25-24-18)16-
    10-6-3-7-11-16/h12,14-17,
    19,27,29H,2-11,13,22,30H2
    ,1H3,(H,23,28)/t14-,17-,1
    9+/m1/s1;
    FHUGSJNRJRMQPB-BJZITVGISA-N    		 C[CH](O[B-](O)([OH2+])[CH](NC(=O)c1cn(nn
    1)C2CCCCC2)C3CCCCC3)[CH](N)CO; C[C@@H](O
    [B-](O)([OH2+])[C@@H](NC(=O)c1cn(nn1)C2C
    CCCC2)C3CCCCC3)[C@H](N)CO; B(C(C1CCCCC1)
    NC(=O)c2cn(nn2)C3CCCCC3)([OH2])(O)OC(C)C
    (CO)N; B([C@H](C1CCCCC1)NC(=O)c2cn(nn2)C
    3CCCCC3)([OH2])(O)O[C@H](C)[C@@H](CO)N    		 [(2~{R},3~{R})-3-azanyl-4-oxidanyl-butan-2-yl]oxy-[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]-$l^{3}-oxidanyl-oxidanyl-boron
    13023
    A1L0G    		 1 C20 H22 N8 O7 S InChI=1S/C20H22N8O7S/c21-
    6-10-2-1-3-11(4-10)12(22)
    5-14(29)27-36(32,33)34-7-
    13-16(30)17(31)20(35-13)2
    8-9-26-15-18(23)24-8-25-1
    9(15)28/h1-4,8-9,12-13,16
    -17,20,30-31H,5,7,22H2,(H
    ,27,29)(H2,23,24,25)/t12-
    ,13+,16+,17+,20+/m0/s1;
    ZPOUQXSYNILZLP-JDLZUTDUSA-N    		 c1cc(cc(c1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H
    ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O
    )O)N)C#N; N[CH](CC(=O)N[S](=O)(=O)OC[CH]
    1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4
    cccc(c4)C#N; N[C@@H](CC(=O)N[S](=O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23)c4cccc(c4)C#N; c1cc(cc(c1)C(CC(=
    O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)
    O)O)N)C#N    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-cyanophenyl)propanoyl]sulfamate
    13024
    A1L0H    		 1 C19 H22 Br N7 O7 S InChI=1S/C19H22BrN7O7S/c2
    0-10-4-2-1-3-9(10)11(21)5
    -13(28)26-35(31,32)33-6-1
    2-15(29)16(30)19(34-12)27
    -8-25-14-17(22)23-7-24-18
    (14)27/h1-4,7-8,11-12,15-
    16,19,29-30H,5-6,21H2,(H,
    26,28)(H2,22,23,24)/t11-,
    12+,15+,16+,19+/m0/s1;
    GOEQSWCMWTVHGV-NSDPQSHHSA-N    		 c1ccc(c(c1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O
    2)n3cnc4c3ncnc4N)O)O)N)Br; N[CH](CC(=O)N
    [S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2
    cnc3c(N)ncnc23)c4ccccc4Br; c1ccc(c(c1)[C
    @H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]
    ([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)Br; N[C@
    @H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@
    H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4B
    r    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate
    13025
    A1L10    		 1 C27 H36 F N3 O2 InChI=1S/C27H36FN3O2/c1-2
    0(2)18-33-24-10-6-21(7-11
    -24)16-29-26(32)31(17-22-
    4-8-23(28)9-5-22)25-12-15
    -30(3)19-27(25)13-14-27/h
    4-11,20,25H,12-19H2,1-3H3
    ,(H,29,32);
    KQRKHYJZSCKWTF-UHFFFAOYSA-N    		 CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C
    3CCN(CC34CC4)C; CC(C)COc1ccc(CNC(=O)N(Cc
    2ccc(F)cc2)[C@H]3CCN(C)CC34CC4)cc1; CC(C
    )COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[CH]3CCN(
    C)CC34CC4)cc1; CC(C)COc1ccc(cc1)CNC(=O)N
    (Cc2ccc(cc2)F)[C@H]3CCN(CC34CC4)C    		 1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
    13026
    A1L11    		 2 C25 H34 F N3 O2 InChI=1S/C25H34FN3O2/c1-1
    9(2)18-31-24-10-6-20(7-11
    -24)16-27-25(30)29(23-12-
    14-28(3)15-13-23)17-21-4-
    8-22(26)9-5-21/h4-11,19,2
    3H,12-18H2,1-3H3,(H,27,30
    );
    RKEWSXXUOLRFBX-UHFFFAOYSA-N    		 CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN
    (C)CC3)cc1; CC(C)COc1ccc(cc1)CNC(=O)N(Cc
    2ccc(cc2)F)C3CCN(CC3)C    		 Pimavanserin;
    1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
    13027
    A1L13    		 16 C16 H16 N2 S InChI=1S/C16H16N2S/c1-11-
    4-9-14-15(10-11)19-16(17-
    14)12-5-7-13(8-6-12)18(2)
    3/h4-10H,1-3H3;
    OEOPVJYUCSQVMJ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)c2sc3cc(C)ccc3n2; Cc1ccc2
    c(c1)sc(n2)c3ccc(cc3)N(C)C    		 ~{N},~{N}-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
    13028
    A1L16    		 1 C15 H15 N O InChI=1S/C15H15NO/c1-10(2
    )15(17)12-7-4-3-6-11(12)1
    4-13(15)8-5-9-16-14/h3-10
    ,17H,1-2H3/t15-/m1/s1;
    VQGAKSMYTWYVAJ-OAHLLOKOSA-N    		 CC(C)[C]1(O)c2ccccc2c3ncccc13; CC(C)C1(c
    2ccccc2-c3c1cccn3)O; CC(C)[C@]1(c2ccccc2
    -c3c1cccn3)O; CC(C)[C@@]1(O)c2ccccc2c3nc
    ccc13    		 (5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol
    13029
    A1L17    		 1 C16 H11 F3 O3 InChI=1S/C16H11F3O3/c1-22
    -14(20)10-6-4-8-12-13(10)
    9-5-2-3-7-11(9)15(12,21)1
    6(17,18)19/h2-8,21H,1H3/t
    15-/m1/s1;
    STXAPIKTOCNBKD-OAHLLOKOSA-N    		 COC(=O)c1cccc2c1-c3ccccc3C2(C(F)(F)F)O;
    COC(=O)c1cccc2c1-c3ccccc3[C@@]2(C(F)(F)F
    )O; COC(=O)c1cccc2c1c3ccccc3[C]2(O)C(F)(
    F)F; COC(=O)c1cccc2c1c3ccccc3[C@]2(O)C(F
    )(F)F    		 methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate
    13030
    A1L1A    		 2 C41 H74 N7 O17 P3 S InChI=1S/C41H74N7O17P3S/c
    1-26(2)11-8-12-27(3)13-9-
    14-28(4)15-10-16-29(5)21-
    32(50)69-20-19-43-31(49)1
    7-18-44-39(53)36(52)41(6,
    7)23-62-68(59,60)65-67(57
    ,58)61-22-30-35(64-66(54,
    55)56)34(51)40(63-30)48-2
    5-47-33-37(42)45-24-46-38
    (33)48/h24-30,34-36,40,51
    -52H,8-23H2,1-7H3,(H,43,4
    9)(H,44,53)(H,57,58)(H,59
    ,60)(H2,42,45,46)(H2,54,5
    5,56)/t27-,28-,29-,30-,34
    +,35+,36+,40-/m1/s1;
    NRJQGHHZMSOUEN-SOYJUKJHSA-N    		 C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)C
    C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(
    =O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C
    C(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC(=O)
    SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23; CC(C)CCCC(
    C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C
    (C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CC(C)CCC[
    C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=O)SC
    CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@
    H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23    		 phytanoyl-CoA;
    S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate;
    Phytanoyl-coenzyme A
    13031
    A1L1V    		 1 C22 H32 O3 InChI=1S/C22H32O3/c1-14-8
    -11-22(12-9-14)13-10-16-7
    -6-15(2)17(18(16)22)19(20
    (23)24)25-21(3,4)5/h6-7,1
    4,19H,8-13H2,1-5H3,(H,23,
    24)/t14-,19?,22-;
    YQKPBBPKXKYAIA-XYFPIFFSSA-N    		 C[CH]1CC[C]2(CC1)CCc3ccc(C)c([CH](OC(C)(
    C)C)C(O)=O)c23; Cc1ccc2c(c1[C@@H](C(=O)O
    )OC(C)(C)C)C3(CC2)CCC(CC3)C; C[C@@H]1CC[
    C@@]2(CC1)CCc3ccc(C)c([C@H](OC(C)(C)C)C(
    O)=O)c23; Cc1ccc2c(c1C(C(=O)O)OC(C)(C)C)
    C3(CC2)CCC(CC3)C    		 (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    13032
    A1L1W    		 1 C30 H45 N O4 InChI=1S/C30H45NO4/c1-19-
    12-15-30(16-13-19)17-14-2
    2-23(27(32)31-21-10-8-6-7
    -9-11-21)18-20(2)24(25(22
    )30)26(28(33)34)35-29(3,4
    )5/h18-19,21,26H,6-17H2,1
    -5H3,(H,31,32)(H,33,34)/t
    19-,26?,30-;
    OJRZALXVPTWGHE-ZLGRQJJPSA-N    		 C[CH]1CC[C]2(CC1)CCc3c(cc(C)c([CH](OC(C)
    (C)C)C(O)=O)c23)C(=O)NC4CCCCCC4; Cc1cc(c
    2c(c1[C@@H](C(=O)O)OC(C)(C)C)C3(CC2)CCC(
    CC3)C)C(=O)NC4CCCCCC4; C[C@@H]1CC[C@@]2(
    CC1)CCc3c(cc(C)c([C@H](OC(C)(C)C)C(O)=O)
    c23)C(=O)NC4CCCCCC4; Cc1cc(c2c(c1C(C(=O)
    O)OC(C)(C)C)C3(CC2)CCC(CC3)C)C(=O)NC4CCC
    CCC4    		 (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    13033
    A1L26    		 3 C47 H85 O19 P3 InChI=1S/C47H85O19P3/c1-3
    -5-7-9-11-13-15-17-19-20-
    22-23-25-27-29-31-33-35-4
    0(48)61-37-39(63-41(49)36
    -34-32-30-28-26-24-21-18-
    16-14-12-10-8-6-4-2)38-62
    -69(59,60)66-45-42(50)43(
    51)46(64-67(53,54)55)47(4
    4(45)52)65-68(56,57)58/h1
    1,13,17,19,22-23,27,29,39
    ,42-47,50-52H,3-10,12,14-
    16,18,20-21,24-26,28,30-3
    8H2,1-2H3,(H,59,60)(H2,53
    ,54,55)(H2,56,57,58)/b13-
    11+,19-17+,23-22+,29-27+/
    t39-,42-,43+,44-,45+,46+,
    47+/m1/s1;
    WSOUXFSBLZNSFX-BSWMUMJKSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC
    =CCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O
    )OP(=O)(O)O)OP(=O)(O)O)O)O; CCCCCCCCCCCC
    CCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/
    C=C/C/C=C/CCCCC)COP(=O)(O)O[C@H]1[C@@H](
    [C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)
    OP(=O)(O)O)O)O; CCCCCCCCCCCCCCCCCC(=O)O[
    CH](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO[P]
    (O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O; CCCCCCCCC
    CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C
    /C/C=C/C/C=C/CCCCC)CO[P](O)(=O)O[C@H]1[C
    @H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](
    O[P](O)(O)=O)[C@@H]1O    		 Pip2(20:4/18:0);
    [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;
    Phosphatidylinositol Diphosphate(20:4n6/18:0)
    13034
    A1L27    		 1 C32 H45 N O7 InChI=1S/C32H45NO7/c1-6-2
    7-21(4)12-13-31(40-27)17-
    25-16-24(39-31)11-10-20(3
    )14-19(2)8-7-9-23-18-37-2
    9-28(33-36)22(5)15-26(30(
    34)38-25)32(23,29)35/h7-1
    0,15,19,21,24-27,29,35-36
    H,6,11-14,16-18H2,1-5H3/b
    8-7+,20-10+,23-9+,33-28-/
    t19-,21-,24+,25-,26-,27+,
    29+,31+,32+/m0/s1;
    YCAZFHUABUMOIM-JUBNYKKYSA-N    		 CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4CO
    C5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C; CC[C
    @@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2
    )C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]
    4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)C;
    CC[CH]1O[C]2(CC[CH]1C)C[CH]3C[CH](CC=C(
    C)C[CH](C)C=CC=C4CO[CH]5C(=NO)C(=C[CH](C
    (=O)O3)[C]45O)C)O2; CC[C@H]1O[C@]2(CC[C@
    @H]1C)C[C@@H]3C[C@@H](C\C=C(/C)C[C@@H](C
    )\C=C\C=C4/CO[C@@H]5\C(=N/O)C(=C[C@@H](C
    (=O)O3)[C@]45O)C)O2    		 milbemycin oxime;
    (1~{R},4~{S},5'~{S},6~{R},6'~{R},8~{R},10~{E},10~{R},13~{R},14~{E},16~{E},21~{Z},24~{S})-6'-ethyl-21-hydroxyimino-5',11,13,22-tetramethyl-24-oxidanyl-spiro[3,7,19-trioxatetracyclo[15.6.1.1^{4,8}.1^{20,24}]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;
    Milbemycin A4 oxime
    13035
    A1L2I    		 1 C14 H25 N O8 InChI=1S/C14H25NO8/c1-5-8
    (11(19)13(21)14(22-2)23-5
    )15-7-3-6(4-16)9(17)12(20
    )10(7)18/h3,5,7-21H,4H2,1
    -2H3/t5-,7+,8-,9-,10+,11+
    ,12+,13-,14+/m1/s1;
    KFHKERRGDZTZQJ-SHCNSHNESA-N    		 CO[CH]1O[CH](C)[CH](N[CH]2C=C(CO)[CH](O)
    [CH](O)[CH]2O)[CH](O)[CH]1O; CO[C@H]1O[C
    @H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H
    ](O)[C@H]2O)[C@H](O)[C@H]1O; CC1C(C(C(C(
    O1)OC)O)O)NC2C=C(C(C(C2O)O)O)CO; C[C@@H]
    1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)N[C@
    H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO    		 Acarviosin;
    (1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol
    13036
    A1L2J    		 3 C21 H27 N3 O3 S InChI=1S/C21H27N3O3S/c1-1
    6-4-3-5-19(22-16)12-15-24
    -13-10-18(11-14-24)21(25)
    17-6-8-20(9-7-17)23-28(2,
    26)27/h3-9,18,23H,10-15H2
    ,1-2H3;
    SRUISGSHWFJION-UHFFFAOYSA-N    		 Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(N[S](C)(=
    O)=O)cc3)n1; Cc1cccc(n1)CCN2CCC(CC2)C(=O
    )c3ccc(cc3)NS(=O)(=O)C    		 ~{N}-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-yl]carbonylphenyl]methanesulfonamide
    13037
    A1L2M    		 2 C25 H28 N8 O InChI=1S/C25H28N8O/c1-16(
    19-9-6-17-4-2-3-5-20(17)1
    4-19)27-22-15-21(31-10-12
    -32(13-11-31)24(26)34)28-
    25-29-23(18-7-8-18)30-33(
    22)25/h2-6,9,14-16,18,27H
    ,7-8,10-13H2,1H3,(H2,26,3
    4)/t16-/m1/s1;
    TUOBKNKUSLWHLI-MRXNPFEDSA-N    		 CC(c1ccc2ccccc2c1)Nc3cc(nc4n3nc(n4)C5CC5
    )N6CCN(CC6)C(=O)N; C[C@H](c1ccc2ccccc2c1
    )Nc3cc(nc4n3nc(n4)C5CC5)N6CCN(CC6)C(=O)N
    ; C[CH](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4
    )C(N)=O)c5ccc6ccccc6c5; C[C@@H](Nc1cc(nc
    2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6cc
    ccc6c5    		 4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide
    13038
    A1L3H    		 1 C20 H32 InChI=1S/C20H32/c1-14-7-6
    -11-20(5)12-10-17-15(2)8-
    9-16(13-18(14)20)19(17,3)
    4/h7,16,18H,6,8-13H2,1-5H
    3/t16-,18+,20-/m1/s1;
    FRJSECSOXKQMOD-IMFGXOCKSA-N    		 CC1=C2CCC3(CCC=C(C3CC(C2(C)C)CC1)C)C; CC
    1=C2CC[C]3(C)CCC=C(C)[CH]3C[CH](CC1)C2(C
    )C; CC1=C2CC[C@@]3(C)CCC=C(C)[C@@H]3C[C@
    @H](CC1)C2(C)C; CC1=C2CC[C@]3(CCC=C([C@@
    H]3C[C@H](C2(C)C)CC1)C)C    		 (1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene
    13039
    A1LTQ    		 0 C21 H32 N8 O15 P2 InChI=1S/C21H32N8O15P2/c2
    2-8(20(33)34)2-1-3-28-19-
    15(43-21(28)24)13(31)10(4
    2-19)5-40-46(37,38)44-45(
    35,36)39-4-9-12(30)14(32)
    18(41-9)29-7-27-11-16(23)
    25-6-26-17(11)29/h6-10,12
    -15,18-19,24,30-32H,1-5,2
    2H2,(H,33,34)(H,35,36)(H,
    37,38)(H2,23,25,26)/b24-2
    1+/t8-,9+,10+,12+,13+,14+
    ,15+,18+,19-/m0/s1;
    FAXYOCQOJNLOLJ-QFBBLTADSA-N    		 N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O
    )(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(
    N)ncnc45)[CH](O)[CH]2OC1=N)C(O)=O; N[C@@
    H](CCCN1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45)[C@@H](O)[C@H]2OC1=N)C(O)=O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O
    )OP(=O)(O)OCC4C(C5C(O4)N(C(=N)O5)CCCC(C(
    =O)O)N)O)O)O)N; [H]/N=C/1\N(C2C(O1)C(C(O
    2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5
    c4ncnc5N)O)O)O)CCCC(C(=O)O)N    		 ADP-RIBOXANATED ARGININE;
    5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid
    13040
    A1LU2    		 3 C15 H17 N O3 InChI=1S/C15H17NO3/c17-13
    -4-1-11(2-5-13)7-8-16-10-
    12-3-6-14(18)15(19)9-12/h
    1-6,9,16-19H,7-8,10H2;
    YJYUDTAJVLORNV-UHFFFAOYSA-N    		 Oc1ccc(CCNCc2ccc(O)c(O)c2)cc1; c1cc(ccc1
    CCNCc2ccc(c(c2)O)O)O    		 Norbelladine
    13041
    A1LU6    		 1 C19 H15 Cl N4 O InChI=1S/C19H15ClN4O/c20-
    15-3-1-2-12(8-15)10-24-11
    -14(5-7-18(24)25)13-4-6-1
    6-17(9-13)22-23-19(16)21/
    h1-9,11H,10H2,(H3,21,22,2
    3);
    YQVUADHJKWJHAF-UHFFFAOYSA-N    		 Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C
    (=O)C=C3; c1cc(cc(c1)Cl)CN2C=C(C=CC2=O)c
    3ccc4c(c3)[nH]nc4N    		 5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one
    13042
    A1LU8    		 10 C21 H18 F2 N2 O2 InChI=1S/C21H18F2N2O2/c22
    -19-11-15(12-20(23)21(19)
    26)18-13-24-6-5-17(18)14-
    1-3-16(4-2-14)25-7-9-27-1
    0-8-25/h1-6,11-13,26H,7-1
    0H2;
    YUYJEQHNWKQNBT-UHFFFAOYSA-N    		 Oc1c(F)cc(cc1F)c2cnccc2c3ccc(cc3)N4CCOCC
    4; c1cc(ccc1c2ccncc2c3cc(c(c(c3)F)O)F)N4
    CCOCC4    		 2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
    13043
    A1LVB    		 1 C24 H26 Cl F N2 O4 InChI=1S/C24H26ClFN2O4/c1
    -14-5-6-17(11-19(14)32-13
    -24(3,4)12-27)21(15(2)23(
    30)31)28-22(29)20(26)16-7
    -9-18(25)10-8-16/h5-11,15
    ,20-21H,13H2,1-4H3,(H,28,
    29)(H,30,31);
    GXGNPULBKHMWLA-UHFFFAOYSA-N    		 C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc
    1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O; Cc1c
    cc(cc1OCC(C)(C)C#N)C(C(C)C(=O)O)NC(=O)C(
    c2ccc(cc2)Cl)F; C[CH]([CH](NC(=O)[CH](F)
    c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C
    (O)=O; Cc1ccc(cc1OCC(C)(C)C#N)[C@H]([C@@
    H](C)C(=O)O)NC(=O)[C@H](c2ccc(cc2)Cl)F    		 (2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid
    13044
    A1LVC    		 1 C27 H29 F N2 O4 InChI=1S/C27H29FN2O4/c1-4
    -34-23-6-5-15-29-22(23)16
    -19-9-13-20(14-10-19)24(2
    8)26(31)30-25(18(3)27(32)
    33)21-11-7-17(2)8-12-21/h
    5-15,18,24-25H,4,16H2,1-3
    H3,(H,30,31)(H,32,33);
    BFXQKBUFKIVUSI-UHFFFAOYSA-N    		 CCOc1cccnc1Cc2ccc(cc2)[C@@H](C(=O)N[C@H]
    (c3ccc(cc3)C)[C@@H](C)C(=O)O)F; CCOc1ccc
    nc1Cc2ccc(cc2)[C@H](F)C(=O)N[C@@H]([C@H]
    (C)C(O)=O)c3ccc(C)cc3; CCOc1cccnc1Cc2ccc
    (cc2)[CH](F)C(=O)N[CH]([CH](C)C(O)=O)c3c
    cc(C)cc3; CCOc1cccnc1Cc2ccc(cc2)C(C(=O)N
    C(c3ccc(cc3)C)C(C)C(=O)O)F    		 (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
    13045
    A1LVJ    		 1 C27 H24 F3 N7 O2 InChI=1S/C27H24F3N7O2/c1-
    15(19-4-3-5-20(23(19)28)2
    5(29)30)33-26-21-14-37(36
    -8-10-39-11-9-36)27(38)22
    (24(21)34-16(2)35-26)17-6
    -7-18(12-31)32-13-17/h3-7
    ,13-15,25H,8-11H2,1-2H3,(
    H,33,34,35)/t15-/m1/s1;
    HRMKBFIINYRRDO-OAHLLOKOSA-N    		 CC1=NC2=C(C(=O)N(C=C2C(=N1)NC(C)c3cccc(c
    3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N; CC1=NC2
    =C(C(=O)N(C=C2C(=N1)N[C@H](C)c3cccc(c3F)
    C(F)F)N4CCOCC4)c5ccc(nc5)C#N; C[C@@H](NC
    1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(
    nc4)C#N)C)c5cccc(C(F)F)c5F; C[CH](NC1=NC
    (=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)
    C#N)C)c5cccc(C(F)F)c5F    		 5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile
    13046
    A1LVQ    		 3 C34 H33 N7 O5 InChI=1S/C34H33N7O5/c1-5-
    30(42)36-24-13-11-22(12-1
    4-24)15-16-40-32-23(21-41
    (34(40)44)25-17-26(45-3)1
    9-27(18-25)46-4)20-35-33(
    39-32)38-29-10-8-7-9-28(2
    9)37-31(43)6-2/h5-14,17-2
    0H,1-2,15-16,21H2,3-4H3,(
    H,36,42)(H,37,43)(H,35,38
    ,39);
    NOZQNRBLSPCZJQ-UHFFFAOYSA-N    		 COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)
    C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O; COc
    1cc(cc(c1)OC)N2Cc3cnc(nc3N(C2=O)CCc4ccc(
    cc4)NC(=O)C=C)Nc5ccccc5NC(=O)C=C    		 CXF007;
    ~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]propanamide
    13047
    A1LVT    		 2 C26 H25 F3 N6 O2 InChI=1S/C26H25F3N6O2/c1-
    34-8-7-15-10-22(37-2)21(9
    -17(15)13-34)32-25-31-12-
    18-20(30)11-23(36)35(24(1
    8)33-25)14-16-5-3-4-6-19(
    16)26(27,28)29/h3-6,9-12H
    ,7-8,13-14,30H2,1-2H3,(H,
    31,32,33);
    LQUUWQNDKXYUCK-UHFFFAOYSA-N    		 COc1cc2CCN(C)Cc2cc1Nc3ncc4C(=CC(=O)N(Cc5
    ccccc5C(F)(F)F)c4n3)N; CN1CCc2cc(c(cc2C1
    )Nc3ncc4c(n3)N(C(=O)C=C4N)Cc5ccccc5C(F)(
    F)F)OC    		 5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one
    13048
    A1LVW    		 1 C23 H23 Cl2 N5 InChI=1S/C23H23Cl2N5/c1-3
    0(12-10-28-20-6-8-26-22-1
    4-16(24)2-4-18(20)22)13-1
    1-29-21-7-9-27-23-15-17(2
    5)3-5-19(21)23/h2-9,14-15
    H,10-13H2,1H3,(H,26,28)(H
    ,27,29);
    WDGQVCRQXSYPCW-UHFFFAOYSA-N    		 CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl
    )ccc34; CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc3cc
    nc4c3ccc(c4)Cl    		 Lys01;
    ~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine
    13049
    A1LW9    		 2 C25 H24 N6 O2 S InChI=1S/C25H24N6O2S/c1-4
    -20(32)29-17-7-5-15(6-8-1
    7)12-31-25-21(24(26)27-13
    -28-25)22(30-31)19-11-16-
    9-14(2)10-18(33-3)23(16)3
    4-19/h5-11,13H,4,12H2,1-3
    H3,(H,29,32)(H2,26,27,28);
    ZOBPPKHZWZENPR-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3
    )c5c(N)ncnc25)cc1; CCC(=O)Nc1ccc(cc1)Cn2
    c3c(c(n2)c4cc5cc(cc(c5s4)OC)C)c(ncn3)N    		 ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide
    13050
    A1LWB    		 6 C24 H32 O4 InChI=1S/C24H32O4/c1-15(2
    )8-6-9-16(3)10-7-11-17(4)
    12-13-19-22(25)18(5)20-14
    -28-24(27)21(20)23(19)26/
    h8,10,12,25-26H,6-7,9,11,
    13-14H2,1-5H3;
    HKULYCOWDDIJCV-UHFFFAOYSA-N    		 CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(C)c2COC(
    =O)c2c1O; Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)
    CCC=C(C)C)O)C(=O)OC2; CC(C)=CCC/C(C)=C/C
    C/C(C)=C/Cc1c(O)c(C)c2COC(=O)c2c1O; Cc1c
    2c(c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)
    C)O)C(=O)OC2    		 4-farnesyl-3,5-dihydroxy-6-methylphthalide;
    4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one
    13051
    A1LWC    		 1 C21 H26 O6 InChI=1S/C21H26O6/c1-12(5
    -4-6-13(2)8-10-17(22)23)7
    -9-15-19(24)14(3)16-11-27
    -21(26)18(16)20(15)25/h6-
    7,24-25H,4-5,8-11H2,1-3H3
    ,(H,22,23);
    LFMVGCLSSWANEO-UHFFFAOYSA-N    		 Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)CCC(=O)O)O
    )C(=O)OC2; CC(CCC=C(C)CCC(O)=O)=CCc1c(O)
    c(C)c2COC(=O)c2c1O; C/C(CC\C=C(/C)CCC(O)
    =O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O; Cc1c2c(
    c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O)
    C(=O)OC2    		 4-farnesyl-3,5-dihydroxy-6-methylphthalide-3C;
    (4~{E},8~{E})-4,8-dimethyl-10-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]deca-4,8-dienoic acid
    13052
    A1LWD    		 6 C16 H18 O6 InChI=1S/C16H18O6/c1-8(4-
    6-12(17)18)3-5-10-14(19)9
    (2)11-7-22-16(21)13(11)15
    (10)20/h3,19-20H,4-7H2,1-
    2H3,(H,17,18);
    MHSRNZSBNXFMLF-UHFFFAOYSA-N    		 CC(CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O;
    CC(/CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c
    1O; Cc1c2c(c(c(c1O)CC=C(C)CCC(=O)O)O)C(=
    O)OC2; Cc1c2c(c(c(c1O)C/C=C(\C)/CCC(=O)O
    )O)C(=O)OC2    		 O-desmethyl mycophenolic acid;
    (~{E})-4-methyl-6-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]hex-4-enoic acid
    13053
    A1LWL    		 1 C17 H25 N O InChI=1S/C17H25NO/c19-17-
    9-5-4-8-16(17)18-12-10-15
    (11-13-18)14-6-2-1-3-7-14
    /h1-3,6-7,15-17,19H,4-5,8
    -13H2/t16-,17-/m0/s1;
    YSSBJODGIYRAMI-IRXDYDNUSA-N    		 O[CH]1CCCC[CH]1N2CCC(CC2)c3ccccc3; O[C@H
    ]1CCCC[C@@H]1N2CCC(CC2)c3ccccc3; c1ccc(c
    c1)C2CCN(CC2)C3CCCCC3O; c1ccc(cc1)C2CCN(
    CC2)[C@H]3CCCC[C@@H]3O    		 vesamicol;
    (1~{S},2~{S})-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;
    2-(4-Phenylpiperidino)cyclohexanol
    13054
    A1LWV    		 0 C11 H20 N2 O4 InChI=1S/C11H20N2O4/c12-9
    (11(16)17)5-1-3-7-13-10(1
    5)6-2-4-8-14/h8-9H,1-7,12
    H2,(H,13,15)(H,16,17)/t9-
    /m0/s1;
    IUBWATAYLBDTRN-VIFPVBQESA-N    		 C(CCNC(=O)CCCC=O)C[C@@H](C(=O)O)N; N[CH]
    (CCCCNC(=O)CCCC=O)C(O)=O; C(CCNC(=O)CCCC
    =O)CC(C(=O)O)N; N[C@@H](CCCCNC(=O)CCCC=O
    )C(O)=O    		 (2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid
    13055
    A1LWW    		 2 C24 H19 F2 N7 O2 InChI=1S/C24H19F2N7O2/c1-
    3-19(34)31-14-6-4-5-13(9-
    14)11-33-23(27)20(24(28)3
    5)17(32-33)8-7-15-16(25)1
    0-18-22(21(15)26)30-12(2)
    29-18/h3-6,9-10H,1,11,27H
    2,2H3,(H2,28,35)(H,29,30)
    (H,31,34);
    GKKSEORWFYILJW-UHFFFAOYSA-N    		 Cc1[nH]c2c(n1)cc(c(c2F)C#Cc3c(c(n(n3)Cc4
    cccc(c4)NC(=O)C=C)N)C(=O)N)F; Cc1[nH]c2c
    (F)c(C#Cc3nn(Cc4cccc(NC(=O)C=C)c4)c(N)c3
    C(N)=O)c(F)cc2n1    		 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide
    13056
    A1LX3    		 2 C20 H23 N InChI=1S/C20H23N/c1-21-14
    -6-12-20-13-11-15(16-7-2-
    4-9-18(16)20)17-8-3-5-10-
    19(17)20/h2-5,7-10,15,21H
    ,6,11-14H2,1H3/t15-,20+;
    QSLMDECMDJKHMQ-GSXCWMCISA-N    		 CNCCCC12CCC(c3c1cccc3)c4c2cccc4; CNCCC[C
    ]12CC[CH](c3ccccc13)c4ccccc24; CNCCC[C@@
    ]12CC[C@@H](c3ccccc13)c4ccccc24    		 ~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9,11,13-hexaenyl)propan-1-amine;
    Maprotiline
    13057
    A1LX4    		 4 C17 H21 N O InChI=1S/C17H21NO/c1-14-8
    -6-7-11-16(14)19-17(12-13
    -18-2)15-9-4-3-5-10-15/h3
    -11,17-18H,12-13H2,1-2H3/
    t17-/m1/s1;
    VHGCDTVCOLNTBX-QGZVFWFLSA-N    		 CNCC[CH](Oc1ccccc1C)c2ccccc2; CNCC[C@@H]
    (Oc1ccccc1C)c2ccccc2; Cc1ccccc1O[C@H](CC
    NC)c2ccccc2; Cc1ccccc1OC(CCNC)c2ccccc2    		 (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;
    Atomoxetine
    13058
    A1LX5    		 2 C16 H18 N2 InChI=1S/C16H18N2/c1-18-1
    0-14(12-6-3-2-4-7-12)13-8
    -5-9-16(17)15(13)11-18/h2
    -9,14H,10-11,17H2,1H3/t14
    -/m0/s1;
    XXPANQJNYNUNES-AWEZNQCLSA-N    		 CN1C[CH](c2ccccc2)c3cccc(N)c3C1; CN1C[C@
    @H](c2ccccc2)c3cccc(N)c3C1; CN1Cc2c(cccc
    2N)C(C1)c3ccccc3; CN1Cc2c(cccc2N)[C@@H](
    C1)c3ccccc3    		 (4S)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;
    Nomifensine
    13059
    A1LX6    		 1 C17 H19 N O InChI=1S/C17H19NO/c1-18-1
    1-12-19-17(14-7-3-2-4-8-1
    4)16-10-6-5-9-15(16)13-18
    /h2-10,17H,11-13H2,1H3/t1
    7-/m0/s1;
    RGPDEAGGEXEMMM-KRWDZBQOSA-N    		 CN1CCOC(c2ccccc2C1)c3ccccc3; CN1CCO[CH](
    c2ccccc2)c3ccccc3C1; CN1CCO[C@@H](c2cccc
    c2)c3ccccc3C1; CN1CCO[C@H](c2ccccc2C1)c3
    ccccc3    		 (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;
    Nefopam
    13060
    A1LX7    		 4 C25 H47 O13 P InChI=1S/C25H47O13P/c1-3-
    5-7-9-11-13-18(26)35-15-1
    7(37-19(27)14-12-10-8-6-4
    -2)16-36-39(33,34)38-25-2
    3(31)21(29)20(28)22(30)24
    (25)32/h17,20-25,28-32H,3
    -16H2,1-2H3,(H,33,34)/t17
    -,20-,21-,22+,23-,24-,25-
    /m1/s1;
    UPUKKDCTWWVPCJ-OZRWLNDDSA-N    		 CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O
    )O)O)O)O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C
    @H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)
    [C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC;
    CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH
    ](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CC
    CCCCC; CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1
    [C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(
    =O)CCCCCCC    		 [(2R)-2-octanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
    13061
    A1LXA    		 2 C6 H10 O5 InChI=1S/C6H10O5/c1-3-4(7
    )2-6(10,11-3)5(8)9/h3-4,7
    ,10H,2H2,1H3,(H,8,9)/t3-,
    4-,6-/m0/s1;
    YHDMJIUDFRWPAD-FKZODXBYSA-N    		 C[C@H]1[C@H](C[C@](O1)(C(=O)O)O)O; C[CH]
    1O[C](O)(C[CH]1O)C(O)=O; C[C@@H]1O[C@@](
    O)(C[C@@H]1O)C(O)=O; CC1C(CC(O1)(C(=O)O)
    O)O    		 L-2-keto-3-deoxyfuconate;
    (2~{S},4~{S},5~{S})-5-methyl-2,4-bis(oxidanyl)oxolane-2-carboxylic acid
    13062
    A1LXB    		 2 C6 H8 O5 InChI=1S/C6H8O5/c1-3-4(7)
    2-6(10,11-3)5(8)9/h3,10H,
    2H2,1H3,(H,8,9)/t3-,6-/m0
    /s1;
    RVGZVGXMALCWOM-DZSWIPIPSA-N    		 C[C@H]1C(=O)C[C@](O1)(C(=O)O)O; CC1C(=O)
    CC(O1)(C(=O)O)O; C[CH]1O[C](O)(CC1=O)C(O
    )=O; C[C@@H]1O[C@@](O)(CC1=O)C(O)=O    		 L-2,4-diketo-3-deoxyfuconate;
    (2~{S},5~{S})-5-methyl-2-oxidanyl-4-oxidanylidene-oxolane-2-carboxylic acid
    13063
    A1LXD    		 3 C5 H8 O5 InChI=1S/C5H8O5/c6-3-1-5(
    9,4(7)8)10-2-3/h3,6,9H,1-
    2H2,(H,7,8)/t3-,5-/m0/s1;
    DONPUMGGARYEMQ-UCORVYFPSA-N    		 O[C@@H]1CO[C@@](O)(C1)C(O)=O; C1C(COC1(C
    (=O)O)O)O; C1[C@@H](CO[C@@]1(C(=O)O)O)O;
    O[CH]1CO[C](O)(C1)C(O)=O    		 D-2-keto-3-deoxypentonate;
    (2~{S},4~{S})-2,4-bis(oxidanyl)oxolane-2-carboxylic acid
    13064
    A1LXL    		 5 C29 H50 O InChI=1S/C29H50O/c1-7-21(
    19(2)3)9-8-20(4)25-12-13-
    26-24-11-10-22-18-23(30)1
    4-16-28(22,5)27(24)15-17-
    29(25,26)6/h10,19-21,23-2
    7,30H,7-9,11-18H2,1-6H3/t
    20-,21+,23+,24+,25-,26+,2
    7+,28+,29-/m0/s1;
    KZJWDPNRJALLNS-USLLMGQYSA-N    		 CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@]1(C
    C[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)O)C
    )C)C(C)C; CC[CH](CC[CH](C)[CH]1CC[CH]2[C
    H]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C)C
    (C)C; CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2
    [C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC
    [C@@]12C)C(C)C; CCC(CCC(C)C1CCC2C1(CCC3C
    2CC=C4C3(CCC(C4)O)C)C)C(C)C    		 (3~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S})-17-[(2~{S},5~{R})-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol;
    (3~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S})-17-[(2~{S},5~{R})-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
    13065
    A1LXN    		 0 C6 H7 N5 O InChI=1S/C6H7N5O/c1-2-8-3
    -4(9-2)10-6(7)11-5(3)12/h
    1H3,(H4,7,8,9,10,11,12);
    DJGMEMUXTWZGIC-UHFFFAOYSA-N    		 Cc1[nH]c2c(n1)C(=O)NC(=N2)N; Cc1[nH]c2N=
    C(N)NC(=O)c2n1    		 2-azanyl-8-methyl-1,9-dihydropurin-6-one
    13066
    A1LXO    		 3 C27 H38 N2 O3 InChI=1S/C27H38N2O3/c1-21
    -8-12-25(13-9-21)32-19-5-
    17-29(18-16-22-6-3-2-4-7-
    22)24-11-14-26(28)23(20-2
    4)10-15-27(30)31/h8-9,11-
    14,20,22H,2-7,10,15-19,28
    H2,1H3,(H,30,31);
    HZQMXFAGAHDOBZ-UHFFFAOYSA-N    		 Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)
    =O)c3)cc1; Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c
    3ccc(c(c3)CCC(=O)O)N    		 3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic acid
    13067
    A1LXW    		 1 C8 H8 O3 InChI=1S/C8H8O3/c1-5-4-6(
    8(10)11)2-3-7(5)9/h2-4,9H
    ,1H3,(H,10,11);
    LTFHNKUKQYVHDX-UHFFFAOYSA-N    		 Cc1cc(ccc1O)C(=O)O; Cc1cc(ccc1O)C(O)=O 3-methyl-4-oxidanyl-benzoic acid
    13068
    A1LXX    		 3 C18 H38 N O2 InChI=1S/C18H37NO2/c1-4-5
    -6-7-8-9-10-11-12-13-16-1
    9(2,3)17-14-15-18(20)21/h
    4-17H2,1-3H3/p+1;
    ZFVNBVQBIZJUEY-UHFFFAOYSA-O    		 CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O; CCCCCCC
    CCCCC[N+](C)(C)CCCC(=O)O    		 4-[dodecyl(dimethyl)-$l^{4}-azanyl]butanoic acid
    13069
    A1LY1    		 2 C32 H37 N5 O6 InChI=1S/C32H37N5O6/c1-33
    -32(40)37-14-10-25-19-29(
    28(21-27(25)37)42-18-17-4
    1-2)43-26-7-11-34-30(20-2
    6)35-31(39)24-5-3-22(4-6-
    24)23-8-12-36(13-9-23)15-
    16-38/h3-7,10-11,14,19-21
    ,23,38H,8-9,12-13,15-18H2
    ,1-2H3,(H,33,40)(H,34,35,
    39);
    IBHOLSBDZMIPPT-UHFFFAOYSA-N    		 CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)
    C5CCN(CCO)CC5)c3)c(OCCOC)cc12; CNC(=O)n1
    ccc2c1cc(c(c2)Oc3ccnc(c3)NC(=O)c4ccc(cc4
    )C5CCN(CC5)CCO)OCCOC    		 Tasurgratinib;
    E-7090
    13070
    A1LY4    		 1 C9 H15 N3 InChI=1S/C9H15N3/c1-3-10-
    4-2-8(1)5-9-6-11-7-12-9/h
    6-8,10H,1-5H2,(H,11,12);
    MCNGUYXRBCIGOV-UHFFFAOYSA-N    		 c1c([nH]cn1)CC2CCNCC2; C1CC(CCN1)Cc2[nH]
    cnc2    		 4-(1H-imidazol-5-ylmethyl)piperidine
    13071
    A1LYA    		 0 C42 H82 N O8 P InChI=1S/C42H82NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h17,19,
    40H,6-16,18,20-39H2,1-5H3
    /b19-17+/t40-/m1/s1;
    LJUDFFWSOQEQKW-NTUCYIKDSA-N    		 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    CCC/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C
    )C; CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)C
    CCCCCCC=CCCCCCC)CO[P]([O-])(=O)OCC[N+](C
    )(C)C; CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(
    =O)CCCCCCC\C=C\CCCCCC)CO[P]([O-])(=O)OCC
    [N+](C)(C)C; CCCCCCCCCCCCCCCCCC(=O)OC(CO
    C(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N
    +](C)(C)C    		 [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
    13072
    A1LYK    		 0 C17 H17 N O3 InChI=1S/C17H17NO3/c1-18(
    2)9-10-20-12-7-8-16-14(11
    -12)17(19)13-5-3-4-6-15(1
    3)21-16/h3-8,11H,9-10H2,1
    -2H3;
    ZMRHVXPPMFZZHV-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2; CN(C
    )CCOc1ccc2Oc3ccccc3C(=O)c2c1    		 2-[2-(dimethylamino)ethoxy]xanthen-9-one
    13073
    A1LYL    		 0 C16 H19 N3 O InChI=1S/C16H19N3O/c1-11-
    16-14(6-7-17-11)13-5-4-12
    (10-15(13)18-16)20-9-8-19
    (2)3/h4-7,10,18H,8-9H2,1-
    3H3;
    RMAYMVOWWDYRGB-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1; Cc1
    c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C    		 ~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine
    13074
    A1LYN    		 5 C10 H22 O3 InChI=1S/C10H22O3/c11-8-6
    -4-2-1-3-5-7-10(13)9-12/h
    10-13H,1-9H2/t10-/m0/s1;
    RHINSRUDDXGHLV-JTQLQIEISA-N    		 OCCCCCCCC[CH](O)CO; C(CCCCO)CCCC(CO)O; C
    (CCCCO)CCC[C@@H](CO)O; OCCCCCCCC[C@H](O)
    CO    		 (2S)-decane-1,2,10-triol
    13075
    A1LYO    		 0 C58 H70 N26 O12 InChI=1S/C58H70N26O12/c1-
    77-21-29-17-35(77)51(89)6
    1-13-9-33(59)49(87)75-41-
    27-83(7)47(73-41)57(95)67
    -31-19-38(80(4)23-31)54(9
    2)64-16-12-44(86)70-40-26
    -82(6)46(72-40)56(94)66-3
    0-18-36(78(2)22-30)52(90)
    62-14-10-34(60)50(88)76-4
    2-28-84(8)48(74-42)58(96)
    68-32-20-37(79(3)24-32)53
    (91)63-15-11-43(85)69-39-
    25-81(5)45(71-39)55(93)65
    -29/h17-28,33-34H,9-16,59
    -60H2,1-8H3,(H,61,89)(H,6
    2,90)(H,63,91)(H,64,92)(H
    ,65,93)(H,66,94)(H,67,95)
    (H,68,96)(H,69,85)(H,70,8
    6)(H,75,87)(H,76,88)/t33-
    ,34-/m1/s1;
    QKAIZNHPQCMMDA-KKLWWLSJSA-N    		 Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=
    O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)
    c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O
    )[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6
    C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCCC(C(=
    O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC
    (=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)NC
    CC(C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=
    O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C)N)C)C)N
    ; Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC
    (=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O
    )c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=
    O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6
    C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCC[C@H]
    (C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)
    NCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=
    O)NCC[C@H](C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(
    c8)C)C(=O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C
    )N)C)C)N    		 (1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium
    13076
    A1LYU    		 1 C25 H18 O4 InChI=1S/C25H18O4/c1-15-1
    4-20(26)29-24-18(15)12-13
    -19-22(24)21(16-8-4-2-5-9
    -16)25(28-19)23(27)17-10-
    6-3-7-11-17/h2-14,23,27H,
    1H3/t23-/m0/s1;
    YVAAPHRLEUACEA-QHCPKHFHSA-N    		 CC1=CC(=O)Oc2c1ccc3oc([CH](O)c4ccccc4)c(
    c5ccccc5)c23; CC1=CC(=O)Oc2c1ccc3c2c(c(o
    3)C(c4ccccc4)O)c5ccccc5; CC1=CC(=O)Oc2c1
    ccc3oc([C@@H](O)c4ccccc4)c(c5ccccc5)c23;
    CC1=CC(=O)Oc2c1ccc3c2c(c(o3)[C@H](c4ccc
    cc4)O)c5ccccc5    		 4-methyl-8-[(S)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one
    13077
    A1LYV    		 1 C17 H13 F3 N2 O6 InChI=1S/C17H13F3N2O6/c18
    -17(19,20)28-10-6-4-9(5-7
    -10)11-2-1-3-12(21-11)15(
    25)22-13(16(26)27)8-14(23
    )24/h1-7,13H,8H2,(H,22,25
    )(H,23,24)(H,26,27)/t13-/
    m0/s1;
    TUTOXIPIHTUWDS-ZDUSSCGKSA-N    		 OC(=O)C[CH](NC(=O)c1cccc(n1)c2ccc(OC(F)(
    F)F)cc2)C(O)=O; OC(=O)C[C@H](NC(=O)c1ccc
    c(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O; c1cc(nc
    (c1)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccc(cc
    2)OC(F)(F)F; c1cc(nc(c1)C(=O)NC(CC(=O)O)
    C(=O)O)c2ccc(cc2)OC(F)(F)F    		 (2~{S})-2-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic acid
    13078
    A1LYZ    		 1 C22 H31 N3 O6 InChI=1S/C22H31N3O6/c1-14
    (2)10-19(21(28)24-17(12-2
    6)11-16-8-9-23-20(16)27)2
    5-22(29)31-13-15-4-6-18(3
    0-3)7-5-15/h4-7,12,14,16-
    17,19H,8-11,13H2,1-3H3,(H
    ,23,27)(H,24,28)(H,25,29)
    /t16-,17-,19-/m0/s1;
    HCIPLFOANXSFSY-LNLFQRSKSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=O)NC(=O)OCc2ccc(cc2)OC; COc1ccc(COC(
    =O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O
    )C=O)cc1; COc1ccc(COC(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1; CC
    (C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCc2c
    cc(cc2)OC    		 (4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
    13079
    A1LZA    		 28 C24 H26 N4 O InChI=1S/C24H26N4O/c1-18-
    7-5-6-10-20(18)16-27-13-1
    4-28-22-11-12-26(15-19-8-
    3-2-4-9-19)17-21(22)23(29
    )25-24(27)28/h2-10H,11-17
    H2,1H3;
    CPQVAKZHOMXNHY-UHFFFAOYSA-N    		 Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C(
    =O)N=C23; Cc1ccccc1CN2CCN3C2=NC(=O)C4=C3
    CCN(C4)Cc5ccccc5    		 5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
    13080
    A1LZJ    		 1 C26 H23 F N6 InChI=1S/C26H23FN6/c1-16-
    2-4-17(5-3-16)22-23(18-6-
    7-19(15-28)21(27)14-18)32
    -26(25-24(22)30-10-11-31-
    25)33-12-8-20(29)9-13-33/
    h2-7,10-11,14,20H,8-9,12-
    13,29H2,1H3;
    BISBXLFNGMDQKO-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24)
    c5ccc(C#N)c(F)c5; Cc1ccc(cc1)c2c3c(c(nc2
    c4ccc(c(c4)F)C#N)N5CCC(CC5)N)nccn3    		 4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile
    13081
    A1LZM    		 175 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,19,25,27-30,32,34
    -35,40,51H,14-18,20-24,26
    H2,1-12H3,(H-,56,57,58,59
    ,60,62);/q-1;+2/p-1/b31-1
    9+,33-25+,39-13+;/t32-,34
    ?,35?,40?,51-;/m1./s1;
    CEXNNVAXOSZTBM-NEIICFFNSA-M    		 C/C=C/1\C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C
    7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]
    6C(=C4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)
    CC/C=C(\C)/CCCC(C)C)C)C)C(=O)C)C; COC(=O
    )[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N
    ]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH
    ]7CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC(
    C)C)[CH](C)C4=CC; CC=C1C(C2=Cc3c(c(c4n3[
    Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=
    O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCC
    C(C)CCC=C(C)CCCC(C)C)C)C)C(=O)C)C; COC(=
    O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg]
    [N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@H](
    C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\
    C=C(/C)CCCC(C)C)[C@@H](C)\C4=C/C    		 Trans-Geranyl Bacteriochlorophyll B
    13082
    A1LZO    		 2 C10 H10 N2 O6 InChI=1S/C10H10N2O6/c13-8
    -2-1-6(3-7(8)12(17)18)4-9
    (14)11-5-10(15)16/h1-3,13
    H,4-5H2,(H,11,14)(H,15,16
    );
    GTYVYDYXIPPDBJ-UHFFFAOYSA-N    		 OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N](=O)=O; c1
    cc(c(cc1CC(=O)NCC(=O)O)N(=O)=O)O    		 2-[2-(3-nitro-4-oxidanyl-phenyl)ethanoylamino]ethanoic acid
    13083
    A1LZP    		 4 C55 H72 N4 O6 InChI=1S/C55H72N4O6/c1-13
    -39-34(7)41-29-46-48(38(1
    1)60)36(9)43(57-46)27-42-
    35(8)40(52(58-42)50-51(55
    (63)64-12)54(62)49-37(10)
    44(59-53(49)50)28-45(39)5
    6-41)23-24-47(61)65-26-25
    -33(6)22-16-21-32(5)20-15
    -19-31(4)18-14-17-30(2)3/
    h13,19,25,27-30,32,34-35,
    40,51,57,59H,14-18,20-24,
    26H2,1-12H3/b31-19+,33-25
    -,39-13+,41-29-,42-27-,43
    -27-,44-28-,45-28-,46-29-
    ,52-50-/t32-,34?,35?,40?,
    51-/m1/s1;
    GITBURVOIOOMIM-KBVICSHCSA-N    		 COC(=O)[CH]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc
    5[nH]c(cc6nc(c3)C(=CC)[CH]6C)c(C(C)=O)c5
    C)[CH](C)[CH]4CCC(=O)OCC=C(C)CCC[CH](C)C
    CC=C(C)CCCC(C)C; CC=C1c2cc3c(c4c([nH]3)c
    (c5nc(cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C)
    C(C5CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C
    )C)C)C(C4=O)C(=O)OC)C; COC(=O)[C@H]1C(=O
    )c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)
    C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C
    @H]4CCC(=O)OC/C=C(/C)CCC[C@H](C)CC\C=C(/
    C)CCCC(C)C; C/C=C\1/c2/cc\3/c(c4c([nH]3)
    c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C)C(=
    O)C)C)/C(C5CCC(=O)OC/C=C(/C)\CCC[C@H](C)
    CC/C=C(\C)/CCCC(C)C)C)[C@H](C4=O)C(=O)OC
    )C    		 Trans-Geranyl Bacteriopheophytin B
    13084
    A1LZQ    		 16 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,19,25,27-30,32,34
    -35,39-40,51H,1,14-18,20-
    24,26H2,2-12H3,(H-,56,57,
    58,59,60,62);/q-1;+2/p-1/
    t32?,34-,35+,39-,40+,51-;
    /m1./s1;
    FQBSMLYJYBYPGF-CZXYOYAHSA-M    		 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n
    6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[
    C@@H](C)[C@@H]7CCC(=O)OCC=C(C)CCCC(C)CCC
    =C(C)CCCC(C)C)[C@H](C)[C@H]4C=C; COC(=O)
    [CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]
    3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH]
    7CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)
    [CH](C)[CH]4C=C; Cc1c2n3c(c1C(=O)C)C=C4C
    (C(C5=[N]4[Mg]36[N]7=C(C(C(C7=C2)C)CCC(=
    O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N
    6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C; Cc1c
    2n3c(c1C(=O)C)C=C4[C@@H]([C@H](C5=[N]4[M
    g]36[N]7=C([C@H]([C@@H](C7=C2)C)CCC(=O)O
    CC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N6C(
    =C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C    		 Trans-Geranyl 8-vinyl-bacteriochlorophyll B
    13085
    A1LZS    		 2 C23 H26 N4 O4 InChI=1S/C23H26N4O4/c1-2-
    19-20(21(24)27-23(25)26-1
    9)31-14-4-3-13-30-18-11-9
    -16(10-12-18)15-5-7-17(8-
    6-15)22(28)29/h5-12H,2-4,
    13-14H2,1H3,(H,28,29)(H4,
    24,25,26,27);
    BZWMZSPIVLREMK-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc
    3)C(O)=O; CCc1c(c(nc(n1)N)N)OCCCCOc2ccc(
    cc2)c3ccc(cc3)C(=O)O    		 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid
    13086
    A1LZT    		 2 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-2-
    18-19(20(23)26-22(24)25-1
    8)30-13-3-12-29-17-10-8-1
    5(9-11-17)14-4-6-16(7-5-1
    4)21(27)28/h4-11H,2-3,12-
    13H2,1H3,(H,27,28)(H4,23,
    24,25,26);
    ORJSMNCGGWKWPM-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(c
    c3)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2ccc(cc
    2)c3ccc(cc3)C(O)=O    		 4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid
    13087
    A1LZU    		 1 C13 H21 O5 P InChI=1S/C13H21O5P/c1-9(2
    )11-6-5-7-12(10(3)4)13(11
    )17-8-18-19(14,15)16/h5-7
    ,9-10H,8H2,1-4H3,(H2,14,1
    5,16);
    QVNNONOFASOXQV-UHFFFAOYSA-N    		 CC(C)c1cccc(c1OCOP(=O)(O)O)C(C)C; CC(C)c
    1cccc(C(C)C)c1OCO[P](O)(O)=O    		 [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate
    13088
    A1M    		 4 C8 H11 B N5 O7 P S InChI=1S/C8H11BN5O7PS/c15
    -9(21-22(16,17)18)5-10-23
    (19,20)7-3-1-6(2-4-7)8-11
    -13-14-12-8/h1-4,10,15H,5
    H2,(H2,16,17,18)(H,11,12,
    13,14);
    UHAQVSCTKPIBDM-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP(
    =O)(O)O; OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH
    ]nnn2)O[P](O)(O)=O    		 phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
    13089
    A1N
    CHEMBL4098877    		 5 C21 H25 N5 O2 InChI=1S/C21H25N5O2/c1-13
    -10-26(11-14(2)27-13)19-9
    -18(22-12-23-19)20-16-8-1
    5(28-21(3)6-7-21)4-5-17(1
    6)24-25-20/h4-5,8-9,12-14
    H,6-7,10-11H2,1-3H3,(H,24
    ,25)/t13-,14+;
    ATUUNJCZCOMUKD-OKILXGFUSA-N    		 C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc
    (ccc4[nH]n3)OC5(CC5)C; CC1CN(CC(O1)C)c2c
    c(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C; C[C@
    H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4cc
    c(OC5(C)CC5)cc34; C[CH]1CN(C[CH](C)O1)c2
    cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34    		 (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
    13090
    A1O
    ZINC000008840608    		 3 C20 H24 N2 O3 S InChI=1S/C20H24N2O3S/c1-3
    -12-22-19-10-9-18(13-17(1
    9)8-11-20(22)23)21-26(24,
    25)14-16-6-4-15(2)5-7-16/
    h4-7,9-10,13,21H,3,8,11-1
    2,14H2,1-2H3;
    IVHKSUMLZQXFPR-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc
    3)ccc12; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CC
    C)Cc3ccc(cc3)C; CCCN1c2ccc(cc2CCC1=O)NS(
    =O)(=O)Cc3ccc(cc3)C    		 Quinabactin;
    1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
    13091
    A1P    		 0 C10 H14 N5 O5 P InChI=1S/C10H14N5O5P/c11-
    10-12-2-5-9(14-10)15(4-13
    -5)8-1-6(16)7(20-8)3-19-2
    1(17)18/h2,4,6-8,16,21H,1
    ,3H2,(H,17,18)(H2,11,12,1
    4)/t6-,7+,8+/m0/s1;
    XHZLYOLDUZBSPU-XLPZGREQSA-N    		 c1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(=O)O)O
    ; Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO[P@
    H](O)=O)O3)c2n1; c1c2c(nc(n1)N)n(cn2)[C@
    H]3C[C@@H]([C@H](O3)CO[P@@H](=O)O)O; Nc1
    ncc2ncn([CH]3C[CH](O)[CH](CO[PH](O)=O)O3
    )c2n1; O=P(O)OCC3OC(n2cnc1cnc(nc12)N)CC3
    O    		 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO-PENTOFURANOSYL}-9H-PURIN-2-AMINE
    13092
    A1Q
    ZINC000098208622    		 5 C8 H16 O7 InChI=1S/C8H16O7/c1-14-8-
    6(13)4(11)5(12)7(15-8)3(1
    0)2-9/h3-13H,2H2,1H3/t3-,
    4-,5-,6-,7+,8-/m0/s1;
    GJUAFBSAJCBGRU-IHKZFYOVSA-N    		 OC1C(O)C(O)C(OC1OC)C(O)CO; CO[CH]1O[CH](
    [CH](O)CO)[CH](O)[CH](O)[CH]1O; CO[C@@H]
    1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)
    O)O)O; COC1C(C(C(C(O1)C(CO)O)O)O)O; CO[C
    @H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)
    [C@@H]1O    		 methyl L-glycero-alpha-D-manno-heptopyranoside;
    ALPHA-METHYL HEPTOPYRANOSE;
    methyl L-glycero-alpha-D-manno-heptoside;
    methyl L-glycero-D-manno-heptoside;
    methyl L-glycero-manno-heptoside
    13093
    A1R
    CHEMBL1230692
    ZINC000016052290    		 23 C15 H24 N6 O12 P2 InChI=1S/C15H24N6O12P2/c1
    6-13-9-14(19-4-18-13)21(5
    -20-9)15-12(25)11(24)8(32
    -15)3-31-35(28,29)33-34(2
    6,27)30-2-6-10(23)7(22)1-
    17-6/h4-8,10-12,15,17,22-
    25H,1-3H2,(H,26,27)(H,28,
    29)(H2,16,18,19)/t6-,7+,8
    -,10-,11-,12-,15-/m1/s1;
    NDQDTBCXPOIQGT-UHNJQBFTSA-N    		 O=P(O)(OCC1NCC(O)C1O)OP(=O)(O)OCC4OC(n3c
    nc2c(ncnc23)N)C(O)C4O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)
    (O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](CN4
    )O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O)
    N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]4NC[CH](O)[CH]4O)[CH]
    (O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4NC[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O    		 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE
    13094
    A1S    		 1 C26 H46 N7 O16 P3 S InChI=1S/C26H46N7O16P3S/c
    1-15(2)6-9-53-10-8-28-17(
    34)5-7-29-24(37)21(36)26(
    3,4)12-46-52(43,44)49-51(
    41,42)45-11-16-20(48-50(3
    8,39)40)19(35)25(47-16)33
    -14-32-18-22(27)30-13-31-
    23(18)33/h13-16,19-21,25,
    35-36H,5-12H2,1-4H3,(H,28
    ,34)(H,29,37)(H,41,42)(H,
    43,44)(H2,27,30,31)(H2,38
    ,39,40)/t16-,19-,20-,21+,
    25-/m1/s1;
    LBQVQRQFDUVUCX-MJQNIGQHSA-N    		 CC(C)CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO
    P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C
    C(C)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
    [P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
    ; C(SCCNC(CCNC(C(C(COP(OP(OCC3C(OP(O)(O)
    =O)C(O)C(n1cnc2c(ncnc12)N)O3)(O)=O)(O)=O
    )(C)C)O)=O)=O)CC(C)C; CC(C)CCSCCNC(=O)CC
    NC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23; CC(C)CCSCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 isopentyl-Coenzyme A;
    isopentyl-CoA
    13095
    A1T
    ZINC000038527089    		 1 C41 H49 N5 O2 InChI=1S/C41H49N5O2/c1-2-
    3-5-10-32-14-21-39(43-29-
    32)41(48)46(38-22-27-44(2
    8-23-38)31-37-11-6-7-24-4
    2-37)30-33-12-15-34(16-13
    -33)35-17-19-36(20-18-35)
    40(47)45-25-8-4-9-26-45/h
    6-7,11-21,24,29,38H,2-5,8
    -10,22-23,25-28,30-31H2,1
    H3;
    RBZSSVVTHOATHE-UHFFFAOYSA-N    		 CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(c
    c3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6; O=
    C(N1CCCCC1)c2ccc(cc2)c3ccc(cc3)CN(C(=O)c
    4ncc(cc4)CCCCC)C6CCN(Cc5ncccc5)CC6    		 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE
    13096
    A1U
    ZINC000014448309    		 6 C6 H8 N2 O InChI=1S/C6H8N2O/c1-4-3-7
    -6(9)5(2)8-4/h3H,1-2H3,(H
    ,7,9);
    AJYKJVCIKQEVCF-UHFFFAOYSA-N    		 c1c(C)nc(c(n1)O)C; Cc1cnc(O)c(C)n1; Cc1c
    nc(c(n1)C)O    		 3,5-dimethylpyrazin-2-ol
    13097
    A1V    		 1 C20 H12 N6 O4 S4 InChI=1S/C20H12N6O4S4/c21
    -3-14-22-11(5-31-14)18-24
    -10(4-33-18)15-8(16-25-12
    (6-32-16)19(27)28)1-2-9(2
    3-15)17-26-13(7-34-17)20(
    29)30/h1-2,4-7H,3,21H2,(H
    ,27,28)(H,29,30);
    YMFHXIFIYXCKLO-UHFFFAOYSA-N    		 c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc
    (n4)CN)c5nc(cs5)C(=O)O; c2(nc(c1nc(CN)sc
    1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C
    (O)=O)n5; NCc1scc(n1)c2scc(n2)c3nc(ccc3c
    4scc(n4)C(O)=O)c5scc(n5)C(O)=O    		 2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)
    13098
    A1W    		 1 C23 H19 Cl N2 O InChI=1S/C23H19ClN2O/c24-
    16-20(27)26-23(19-14-8-3-
    9-15-19)21(17-10-4-1-5-11
    -17)22(25-26)18-12-6-2-7-
    13-18/h1-15,21,23H,16H2/t
    21-,23-/m0/s1;
    KRLGZQHRFNNZBX-GMAHTHKFSA-N    		 ClCC(=O)N1N=C([CH]([CH]1c2ccccc2)c3ccccc
    3)c4ccccc4; ClCC(=O)N1N=C([C@@H]([C@@H]1
    c2ccccc2)c3ccccc3)c4ccccc4; c1ccc(cc1)C2
    C(N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4; O=C(
    CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
    ; c1ccc(cc1)[C@@H]2[C@@H](N(N=C2c3ccccc3
    )C(=O)CCl)c4ccccc4    		 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
    13099
    A1X
    ZINC000098208623    		 0 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-4-
    16-10(15)8(13)5-9(14)12(1
    1)6-7(2)3/h7-8,13H,4-6,11
    H2,1-3H3/t8-/m0/s1;
    GRBPPFREWIWFIU-QMMMGPOBSA-N    		 CCOC(=O)[CH](O)CC(=O)N(N)CC(C)C; CCOC(=O
    )[C@H](CC(=O)N(CC(C)C)N)O; CCOC(=O)[C@@H
    ](O)CC(=O)N(N)CC(C)C; CCOC(=O)C(CC(=O)N(
    CC(C)C)N)O; O=C(N(N)CC(C)C)CC(O)C(=O)OCC    		 ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-oxobutanoate
    13100
    A1Y
    CHEMBL1500542
    ZINC000019117525    		 2 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-7
    -10(2)14-12(11(9)8-13)15-
    3-5-16-6-4-15/h7H,3-6H2,1
    -2H3;
    LUTZBWBXBMVIOV-UHFFFAOYSA-N    		 Cc1cc(nc(c1C#N)N2CCOCC2)C; Cc1cc(C)c(C#N
    )c(n1)N2CCOCC2; N2(c1c(C#N)c(C)cc(C)n1)C
    COCC2    		 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
    13101
    A1Z
    CHEMBL3646221
    DB12255
    ZINC000117532869    		 3 C14 H11 Cl N2 O4 InChI=1S/C14H11ClN2O4/c15
    -10-3-1-2-8(4-10)9-5-11(1
    8)13(16-6-9)14(21)17-7-12
    (19)20/h1-6,18H,7H2,(H,17
    ,21)(H,19,20);
    JGRXMPYUTJLTKT-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ncc(cc1O)c2cccc(Cl)c2; c1
    cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O    		 Vadadustat;
    GSK128863
    13102
    A20
    CHEMBL149082
    DB06527
    ZINC000001529636    		 1 C3 H9 N O3 S InChI=1S/C3H9NO3S/c4-2-1-
    3-8(5,6)7/h1-4H2,(H,5,6,7
    );
    SNKZJIOFVMKAOJ-UHFFFAOYSA-N    		 C(CN)CS(=O)(=O)O; O=S(=O)(O)CCCN; NCCC[S
    ](O)(=O)=O    		 3-aminopropane-1-sulfonic acid
    13103
    A21
    CHEMBL218006
    DB07310
    ZINC000014953779    		 4 C13 H12 F4 N2 O S InChI=1S/C13H12F4N2OS/c1-
    7(8-5-3-4-6-9(8)14)18-11-
    19-10(20)12(2,21-11)13(15
    ,16)17/h3-7H,1-2H3,(H,18,
    19,20)/t7-,12-/m0/s1;
    KNHNFKZUNFPPQE-MADCSZMMSA-N    		 C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccc
    cc2F; O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2
    F)C; C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)
    F)c2ccccc2F; CC(c1ccccc1F)NC2=NC(=O)C(S2
    )(C)C(F)(F)F; C[C@@H](c1ccccc1F)NC2=NC(=
    O)[C@@](S2)(C)C(F)(F)F    		 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
    13104
    A22
    ZINC000098208624    		 1 C20 H27 N10 O16 P3 InChI=1S/C20H27N10O16P3/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    3-19)1-41-48(37,38)46-49(
    39,40)42-2-8-12(32)14(45-
    47(34,35)36)20(44-8)30-6-
    28-10-16(22)24-4-26-18(10
    )30/h3-8,11-14,19-20,31-3
    3H,1-2H2,(H,37,38)(H,39,4
    0)(H2,21,23,25)(H2,22,24,
    26)(H2,34,35,36)/t7-,8-,1
    1-,12-,13-,14-,19-,20-/m1
    /s1;
    JRSFRHPGKHPNEL-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]
    4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP
    (=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O)N; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4
    O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; O=P(O)
    (OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(
    O)OCC6OC(n5cnc4c(ncnc45)N)C(OP(=O)(O)O)C
    6O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@
    ](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H
    ](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56
    )[C@@H](O)[C@H]3O    		 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE
    13105
    A23
    CHEMBL1230695
    ZINC000013776853    		 0 C10 H13 N5 O9 P2 InChI=1S/C10H13N5O9P2/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(23-26(19,20)24-7
    )4(22-10)1-21-25(16,17)18
    /h2-4,6-7,10H,1H2,(H,19,2
    0)(H2,11,12,13)(H2,16,17,
    18)/t4-,6-,7-,10-/m1/s1;
    HJMBCNJTGVMDOA-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@
    H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[C
    H]4O[P](O)(=O)O[CH]34; c1nc(c2c(n1)n(cn2
    )C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)
    =O)[C@H]4O[P@@](O)(=O)O[C@@H]34; O=P1(OC
    2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)
    O    		 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
    13106
    A24
    ZINC000015623492    		 6 C19 H27 N3 O10 InChI=1S/C19H27N3O10/c23-
    10-14-15(24)16(25)17(26)1
    9(32-14)31-13-8-11(7-12(9
    -13)22(28)29)18(27)20-1-2
    -21-3-5-30-6-4-21/h7-9,14
    -17,19,23-26H,1-6,10H2,(H
    ,20,27)/t14-,15+,16+,17-,
    19+/m1/s1;
    WUPHPSHNWMGIKP-RDHIYWLCSA-N    		 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)
    O)O)O)C(=O)NCCN3CCOCC3; [O-][N+](=O)c3cc
    (OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCN2CCOCC
    2)c3; c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@
    @H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N
    CCN3CCOCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[
    N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@
    @H](O)[C@H]1O; OC[CH]1O[CH](Oc2cc(cc(c2)
    [N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH
    ](O)[CH]1O    		 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
    BMSC-0011
    13107
    A25
    CHEMBL223512
    DB07311
    ZINC000014958160    		 1 C16 H17 Cl N4 O3 InChI=1S/C16H17ClN4O3/c17
    -11-4-5-13-12(8-11)19-16(
    22)21-14-9-18-10-15(20-14
    )24-7-3-1-2-6-23-13/h4-5,
    8-10H,1-3,6-7H2,(H2,19,20
    ,21,22);
    JRSWWYITYIOHOP-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2;
    Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3; Cl
    c3cc2c(OCCCCCOc1nc(cnc1)NC(=O)N2)cc3    		 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE;
    7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE
    13108
    A26
    CHEMBL973
    DB08880
    ZINC000013512456    		 2 C12 H9 F3 N2 O2 InChI=1S/C12H9F3N2O2/c1-7
    (18)10(6-16)11(19)17-9-4-
    2-8(3-5-9)12(13,14)15/h2-
    5,18H,1H3,(H,17,19)/b10-7
    -;
    UTNUDOFZCWSZMS-YFHOEESVSA-N    		 C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O
    ; CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F;
    CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F;
    O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C;
    CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O    		 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;
    ANTIPROLIFERATIVE AGENT A771726
    13109
    A27
    CHEMBL1093745
    ZINC000044460264    		 1 C23 H21 N3 O2 InChI=1S/C23H21N3O2/c1-2-
    6-22(28)24-23-20-13-18(15
    -7-4-3-5-8-15)19(14-21(20
    )25-26-23)16-9-11-17(27)1
    2-10-16/h3-5,7-14,27H,2,6
    H2,1H3,(H2,24,25,26,28);
    KYYOHACAJWYNOT-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(cc2[nH]n1)c3ccc(cc3)O)
    c4ccccc4; CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)c
    c3)c(cc12)c4ccccc4    		 N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
    13110
    A28
    CHEMBL1091788
    ZINC000044460265    		 1 C17 H15 F2 N3 O InChI=1S/C17H15F2N3O/c1-2
    -6-13(23)20-17-12-9-11(10
    -7-4-3-5-8-10)14(18)15(19
    )16(12)21-22-17/h3-5,7-9H
    ,2,6H2,1H3,(H2,20,21,22,2
    3);
    TZFLUWBMBJLZQO-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(c(c2[nH]n1)F)F)c3ccccc
    3; CCCC(=O)Nc1n[nH]c2c(F)c(F)c(cc12)c3cc
    ccc3    		 N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide
    13111
    A29
    CHEMBL1230698    		 1 C8 H6 O4 InChI=1S/C8H6O4/c9-6-3-1-
    2-5(4-6)7(10)8(11)12/h1-4
    ,9H,(H,11,12);
    NBDYDHVCTKPDRI-UHFFFAOYSA-N    		 O=C(c1cc(O)ccc1)C(=O)O; c1cc(cc(c1)O)C(=
    O)C(=O)O; OC(=O)C(=O)c1cccc(O)c1    		 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
    13112
    A2B
    ZINC000584905495    		 2 C5 H10 B O7 InChI=1S/C5H10BO7/c7-2-5-
    4(3(8)1-11-5)12-6(9,10)13
    -5/h3-4,7-10H,1-2H2/q-1/t
    3-,4+,5+/m0/s1;
    HLBKGCVZIOGTKY-VPENINKCSA-N    		 OC[C]12OC[CH](O)[CH]1O[B-](O)(O)O2; OCC2
    1C(O[B-](O1)(O)O)C(O)CO2; OC[C@]12OC[C@H
    ](O)[C@H]1O[B-](O)(O)O2; [B-]1(O[C@@H]2[
    C@H](CO[C@@]2(O1)CO)O)(O)O; [B-]1(OC2C(C
    OC2(O1)CO)O)(O)O    		 L-xylulofuranose-1,2-borate
    13113
    A2C    		 2 C18 H20 N6 O2 InChI=1S/C18H20N6O2/c19-1
    7(20)11-1-3-15(25)13(7-11
    )9-23-5-6-24-10-14-8-12(1
    8(21)22)2-4-16(14)26/h1-4
    ,7-10,25-26H,5-6H2,(H3,19
    ,20)(H3,21,22);
    YUJGWDWOHQDFJV-UHFFFAOYSA-N    		 NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=
    N)c1; c1cc(c(cc1C(=N)N)C=NCCN=Cc2cc(ccc2
    O)C(=N)N)O; [H]/N=C(\N)/c1cc(c(cc1)O)C=N
    CCN=Cc2c(ccc(c2)/C(=N\[H])/N)O    		 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide)
    13114
    A2D
    ZINC000024852723    		 1 C20 H26 N10 O13 P2 InChI=1S/C20H26N10O13P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    1-19)1-39-44(35,36)43-45(
    37,38)40-2-8-12(32)14(34)
    20(42-8)30-6-28-10-16(22)
    24-4-26-18(10)30/h3-8,11-
    14,19-20,31-34H,1-2H2,(H,
    35,36)(H,37,38)(H2,21,23,
    25)(H2,22,24,26)/t7-,8-,1
    1-,12-,13-,14-,19-,20-/m1
    /s1;
    AKDJDUXNKGWGAZ-XPWFQUROSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C
    @@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
    ; O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O
    )OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6
    O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OC[
    C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc
    6N)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc
    6c5ncnc6N)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[
    CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](
    O)[CH]3O    		 BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE;
    BIS(ADENOSINE)-5'-DIPHOSPHATE
    13115
    A2E
    DB04615
    ZINC000012504438    		 2 C32 H44 N4 O InChI=1S/C32H44N4O/c37-31
    -21-20-24-27(18-13-19-28(
    24)36-31)33-22-11-5-3-1-2
    -4-6-12-23-34-32-25-14-7-
    9-16-29(25)35-30-17-10-8-
    15-26(30)32/h7,9,14,16,20
    -21,27,33H,1-6,8,10-13,15
    ,17-19,22-23H2,(H,34,35)(
    H,36,37)/t27-/m0/s1;
    ROTFGKJJMRTWBD-MHZLTWQESA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C
    @H]4CCCC5=C4C=CC(=O)N5; c1ccc2c(c1)c(c3c
    (n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)
    N5; O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCC
    Nc3c4CCCCc4nc5ccccc35; O=C1C=CC2=C(N1)CC
    CC2NCCCCCCCCCCNc3c5ccccc5nc4c3CCCC4; O=C
    1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4C
    CCCc4nc5ccccc35    		 (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE;
    (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE;
    (S)-TACRINE(10)-HUPYRIDONE
    13116
    A2F
    CHEMBL580404
    ZINC000001641355    		 3 C5 H4 F N5 InChI=1S/C5H4FN5/c6-5-10-
    3(7)2-4(11-5)9-1-8-2/h1H,
    (H3,7,8,9,10,11);
    WKMPTBDYDNUJLF-UHFFFAOYSA-N    		 Nc1nc(F)nc2nc[nH]c12; Fc1nc(c2c(n1)ncn2)
    N; c1[nH]c2c(nc(nc2n1)F)N    		 2-fluoroadenine;
    2-fluoro-7H-purin-6-amine
    13117
    A2G
    CHEMBL1230702
    DB03567
    ZINC000002562219    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8+/m1/s1;
    OVRNDRQMDRJTHS-CBQIKETKSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1
    O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[C
    H](O)[CH]1O; CC(=O)N[C@H]1[C@@H](O)O[C@H
    ](CO)[C@H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(
    OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-D-galactopyranose;
    N-acetyl-alpha-D-galactosamine;
    2-acetamido-2-deoxy-alpha-D-galactose;
    2-acetamido-2-deoxy-D-galactose;
    2-acetamido-2-deoxy-galactose;
    N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE
    13118
    A2H    		 4 C20 H22 B Cl N6 O9 P InChI=1S/C20H24BClN6O9P/c
    1-2-32-10-4-3-9(22)13-11(
    5-23)35-21(14(10)13)36-16
    -12(6-33-38(29,30)31)34-2
    0(17(16)37-21)28-8-27-15-
    18(24)25-7-26-19(15)28/h3
    -4,7-8,11-12,16-17,20H,2,
    5-6,23H2,1H3,(H2,24,25,26
    )(H2,29,30,31)/q-1/p-2/t1
    1-,12-,16-,17-,20-,21+/m1
    /s1;
    QVHGEDIRODVXDV-RIMGRJFKSA-L    		 [B-]12(c3c(ccc(c3C(O1)CN)Cl)OCC)OC4C(OC(
    C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]; C
    COc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C
    @@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O
    3)n5cnc6c(N)ncnc56)c12; CCOc1ccc(Cl)c2[C
    H](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-]
    )=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12;
    [B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCC)O[C@
    @H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6
    N)COP(=O)([O-])[O-]    		 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine
    13119
    A2I
    CHEMBL4079934    		 1 C21 H21 N3 O2 S InChI=1S/C21H21N3O2S/c1-1
    5-11-16(2)23-21(22-15)27-
    14-20(25)24-18-8-6-7-17(1
    2-18)13-26-19-9-4-3-5-10-
    19/h3-12H,13-14H2,1-2H3,(
    H,24,25);
    UTHZHWWWTOWRMG-UHFFFAOYSA-N    		 Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3
    )C; Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3
    )c2)n1    		 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide
    13120
    A2J
    CHEMBL1463512
    ZINC000008873813    		 1 C9 H5 F3 N2 O InChI=1S/C9H5F3N2O/c10-9(
    11,12)7-8(15)14-6-4-2-1-3
    -5(6)13-7/h1-4H,(H,14,15);
    NOGLKXWLUDJZDQ-UHFFFAOYSA-N    		 c21c(cccc1)NC(=O)C(=N2)C(F)(F)F; c1ccc2c
    (c1)NC(=O)C(=N2)C(F)(F)F; FC(F)(F)C1=Nc2
    ccccc2NC1=O    		 3-(trifluoromethyl)quinoxalin-2(1H)-one
    13121
    A2K
    CHEMBL409661
    ZINC000029060727    		 1 C35 H37 N O2 InChI=1S/C35H37NO2/c1-3-2
    1-18-31-29-14-12-25-17-27
    (37)13-15-28(25)32(29)30(
    19-35(31,2)33(21)34(38)24
    -10-11-24)23-8-6-22(7-9-2
    3)26-5-4-16-36-20-26/h3-9
    ,16-17,20-21,24,29-31,33H
    ,1,10-15,18-19H2,2H3/t21-
    ,29+,30-,31+,33-,35+/m1/s
    1;
    AUWGCRAJBXNPNU-WWVPXYRRSA-N    		 CC12CC(C3=C4CCC(=O)C=C4CCC3C1CC(C2C(=O)C
    5CC5)C=C)c6ccc(cc6)c7cccnc7; C[C]12C[CH]
    (c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C
    H]5[CH]1C[CH](C=C)[CH]2C(=O)C7CC7; C[C@]
    12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)
    C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(
    =O)C7CC7; O=C(C1CC1)C6C(\C=C)CC7C3C(=C2C
    (=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC6
    7C; C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@
    H]3[C@@H]1C[C@H]([C@@H]2C(=O)C5CC5)C=C)c
    6ccc(cc6)c7cccnc7    		 (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
    13122
    A2L
    ZINC000058638478    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    3-2-3-24-10-7(4-25-27(20,
    21)22)26-13(9(10)19)18-6-
    17-8-11(14)15-5-16-12(8)1
    8/h5-7,9-10,13,19H,2-4H2,
    1H3,(H2,14,15,16)(H2,20,2
    1,22)/t7-,9-,10-,13-/m1/s
    1;
    LISGIEGLNMXMPT-QYVSTXNMSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
    CCOC; COCCO[CH]1[CH](O)[CH](O[CH]1CO[P](
    O)(O)=O)n2cnc3c(N)ncnc23; COCCO[C@@H]1[C
    @H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=
    O)(O)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C@@
    H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23; COCCO
    C1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O    		 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
    13123
    A2M
    CHEMBL1229561    		 2 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-8-7(17)5(2-22-24(18,19)
    20)23-11(8)16-4-15-6-9(12
    )13-3-14-10(6)16/h3-5,7-8
    ,11,17H,2H2,1H3,(H2,12,13
    ,14)(H2,18,19,20)/t5-,7-,
    8-,11-/m1/s1;
    TVGFEBXIZUYVFR-IOSLPCCCSA-N    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2
    3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O
    )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c
    2ncnc3N)COP(=O)(O)O)O    		 2'-O-methyladenosine 5'-(dihydrogen phosphate)
    13124
    A2N
    ZINC000064746557    		 6 C17 H26 N6 O14 P2 InChI=1S/C17H26N6O14P2/c1
    -6(24)22-9-11(25)7(36-17(
    9)28)2-33-38(29,30)37-39(
    31,32)34-3-8-12(26)13(27)
    16(35-8)23-5-21-10-14(18)
    19-4-20-15(10)23/h4-5,7-9
    ,11-13,16-17,25-28H,2-3H2
    ,1H3,(H,22,24)(H,29,30)(H
    ,31,32)(H2,18,19,20)/t7-,
    8-,9-,11-,12-,13-,16-,17-
    /m1/s1;
    YKUBGMLROVEQHG-YUGVQSHHSA-N    		 CC(=O)NC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC
    2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[
    C@@H]1[C@@H]([C@H](O[C@H]1O)CO[P@](=O)(O
    )O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H]
    (O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[C@H]1[
    C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34)[C@H]1O; O=C(NC1C(O)C(OC1O)COP(=O)
    (O)OP(=O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4
    O)O)C; CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)n3cnc4c(N)ncnc34)[CH]1O    		 [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    2'-N-Acetyl ADP ribose
    13125
    A2O
    ZINC000008840605    		 1 C19 H22 N2 O3 S InChI=1S/C19H22N2O3S/c1-2
    -12-21-18-10-9-17(13-16(1
    8)8-11-19(21)22)20-25(23,
    24)14-15-6-4-3-5-7-15/h3-
    7,9-10,13,20H,2,8,11-12,1
    4H2,1H3;
    WJJPXAGBDPXKEP-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)c
    cc12; CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3
    ccccc3; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC
    )Cc3ccccc3    		 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
    13126
    A2P
    CHEMBL1161861
    DB02098
    ZINC000004096223    		 60 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(25-27(20,21)22)6(
    16)4(24-10)1-23-26(17,18)
    19/h2-4,6-7,10,16H,1H2,(H
    2,11,12,13)(H2,17,18,19)(
    H2,20,21,22)/t4-,6-,7-,10
    -/m1/s1;
    AEOBEOJCBAYXBA-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]3O[P](O)(O)=O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=
    O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O; O=P
    (O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O
    )O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)
    N    		 ADENOSINE-2'-5'-DIPHOSPHATE
    13127
    A2Q
    CHEMBL1439332
    ZINC000100004096    		 16 C6 H8 O InChI=1S/C6H8O/c7-6-4-2-1
    -3-5-6/h2,4H,1,3,5H2;
    FWFSEYBSWVRWGL-UHFFFAOYSA-N    		 C1CC=CC(=O)C1; O=C1CCCC=C1; O=C1C=CCCC1 cyclohex-2-en-1-one;
    cyclohex-2-enone
    13128
    A2R
    ZINC000044460250    		 14 C15 H24 N5 O17 P3 InChI=1S/C15H24N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(36-38(25,26)2
    7)9(22)6(34-14)2-33-40(30
    ,31)37-39(28,29)32-1-5-8(
    21)10(23)15(24)35-5/h3-6,
    8-11,14-15,21-24H,1-2H2,(
    H,28,29)(H,30,31)(H2,16,1
    7,18)(H2,25,26,27)/t5-,6-
    ,8-,9-,10-,11-,14-,15-/m1
    /s1;
    ICNHOLCERMYLRZ-KEOHHSTQSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O[P](O)(O)=O; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)O)O)O)O)OP(=O)(O)O)N; O=P(O)(O)
    OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)O
    P(=O)(O)OCC4OC(O)C(O)C4O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(
    C(C(O4)O)O)O)O)OP(=O)(O)O)N; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O
    )(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)
    [C@@H](O)[C@H]3O[P](O)(O)=O    		 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    13129
    A2T
    CHEMBL1230705
    ZINC000038528081    		 2 C35 H48 N4 O InChI=1S/C35H48N4O/c1-5-6
    -7-8-29-9-13-31(14-10-29)
    35(40)39(34-20-25-38(26-2
    1-34)24-19-28(2)3)27-30-1
    1-15-32(16-12-30)37(4)33-
    17-22-36-23-18-33/h9-18,2
    2-23,28,34H,5-8,19-21,24-
    27H2,1-4H3;
    WRFRQUOWNCJODU-UHFFFAOYSA-N    		 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3c
    cncc3)C4CCN(CCC(C)C)CC4; CCCCCc1ccc(cc1)
    C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4
    )CCC(C)C; O=C(c1ccc(cc1)CCCCC)N(C2CCN(CC
    C(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4    		 N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
    13130
    A2U    		 1 C23 H40 N7 O16 P3 S InChI=1S/C23H40N7O16P3S/c
    1-4-50-8-7-25-14(31)5-6-2
    6-21(34)18(33)23(2,3)10-4
    3-49(40,41)46-48(38,39)42
    -9-13-17(45-47(35,36)37)1
    6(32)22(44-13)30-12-29-15
    -19(24)27-11-28-20(15)30/
    h11-13,16-18,22,32-33H,4-
    10H2,1-3H3,(H,25,31)(H,26
    ,34)(H,38,39)(H,40,41)(H2
    ,24,27,28)(H2,35,36,37)/t
    13-,16-,17-,18+,22+/m1/s1;
    YGTAAWZKDDQUQN-RJFKWGFDSA-N    		 CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)
    (O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCSCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]1O[C@@H]([C@H](O)[C@@H]
    1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCSCCNC(
    =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23; CCSCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 S-Ethyl-CoA
    13131
    A2V    		 1 C20 H22 F2 N2 O3 S InChI=1S/C20H22F2N2O3S/c1
    -3-8-24-19-6-5-16(11-15(1
    9)4-7-20(24)25)23-28(26,2
    7)12-14-9-17(21)13(2)18(2
    2)10-14/h5-6,9-11,23H,3-4
    ,7-8,12H2,1-2H3;
    XZSGULACVTVKML-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C
    )c(F)c3)ccc12; CCCN1c2ccc(cc2CCC1=O)NS(=
    O)(=O)Cc3cc(c(c(c3)F)C)F; c1(cc(F)c(C)c(
    c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O    		 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF2beta
    13132
    A2W
    CHEMBL4087790    		 1 C19 H15 F N4 InChI=1S/C19H15FN4/c20-17
    -8-6-15(7-9-17)19-16(12-2
    3-11-10-21-14-23)13-24(22
    -19)18-4-2-1-3-5-18/h1-11
    ,13-14H,12H2;
    KWPMFVYWNXVKNC-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)Cn4ccnc4
    ; Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4    		 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
    13133
    A2X
    CHEMBL4476189    		 1 C20 H19 N3 O S2 InChI=1S/C20H19N3OS2/c1-1
    4-12-15(2)22-20(21-14)25-
    13-19(24)23-16-8-10-18(11
    -9-16)26-17-6-4-3-5-7-17/
    h3-12H,13H2,1-2H3,(H,23,2
    4);
    KOUOSAPHOUALKH-UHFFFAOYSA-N    		 Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n
    1; Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3cccc
    c3)C    		 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide
    13134
    A2Y    		 1 C18 H23 N2 O S InChI=1S/C18H22N2OS/c1-2-
    17(22-3-1)16-7-15(20-21-1
    6)11-19-18-8-12-4-13(9-18
    )6-14(5-12)10-18/h1-3,7,1
    2-14,19H,4-6,8-11H2/p+1/t
    12-,13+,14-,18-;
    PBZWFIHUWUZQDJ-WXZYKRPKSA-O    		 c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(
    C5)C4; n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(C
    C(C3)C4)C5; C([NH2+]C12CC3CC(CC(C3)C1)C2
    )c4cc(on4)c5sccc5    		 (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium
    13135
    A2Z
    CHEMBL492763
    ZINC000045506538    		 4 C12 H11 N O3 InChI=1S/C12H11NO3/c1-7-5
    -10(14)13(2)11-8(7)3-4-9-
    12(11)16-6-15-9/h3-5H,6H2
    ,1-2H3;
    FEMZVADPTYXZIF-UHFFFAOYSA-N    		 CN1C(=O)C=C(C)c2ccc3OCOc3c12; CC1=CC(=O)
    N(c2c1ccc3c2OCO3)C; O=C1C=C(c3c(N1C)c2OC
    Oc2cc3)C    		 6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    13136
    A30
    ZINC000001676579    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-2-1
    5-9-5-3-8(4-6-9)7-10(12)1
    1(13)14/h3-6,10H,2,7,12H2
    ,1H3,(H,13,14)/t10-/m0/s1;
    RMYPEYHEPIZYDJ-JTQLQIEISA-N    		 CCOc1ccc(cc1)C[C@@H](C(=O)O)N; CCOc1ccc(
    C[CH](N)C(O)=O)cc1; CCOc1ccc(C[C@H](N)C(
    O)=O)cc1; CCOc1ccc(cc1)CC(C(=O)O)N; CCOc
    1ccc(cc1)CC(N)C(=O)O    		 O-ethyl-L-tyrosine
    13137
    A31    		 1 C44 H76 N6 O8 S InChI=1S/C44H76N6O8S/c51-
    38(13-6-5-12-37-41-36(32-
    59-37)49-43(55)50-41)46-1
    8-10-20-56-22-24-58-25-23
    -57-21-11-19-47-40(53)15-
    9-14-39(52)45-16-7-3-1-2-
    4-8-17-48-42(54)44-29-33-
    26-34(30-44)28-35(27-33)3
    1-44/h33-37,41H,1-32H2,(H
    ,45,52)(H,46,51)(H,47,53)
    (H,48,54)(H2,49,50,55)/t3
    3-,34+,35-,36-,37-,41-,44
    -/m0/s1;
    HRVLISBOPSEFOL-ROOKXUDOSA-N    		 O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCOC
    COCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]
    34C[CH]5[CH2]C([CH2][CH](C5)C3)C4; O=C1N
    C2C(SCC2N1)CCCCC(=O)NCCCOCCOCCOCCCNC(=O)
    CCCC(=O)NCCCCCCCCNC(=O)C35CC4CC(C3)CC(C4
    )C5; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N
    CCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=
    O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2; O=C(CCC
    C[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCO
    CCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]34
    C[CH]5[CH2]C([CH2][CH](C5)C3)C4; C1C2CC3
    CC1CC(C2)(C3)C(=O)NCCCCCCCCNC(=O)CCCC(=O
    )NCCCOCCOCCOCCCNC(=O)CCCCC4C5C(CS4)NC(=O
    )N5    		 N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide
    13138
    A32
    ZINC000033821174    		 23 C20 H29 N3 O10 InChI=1S/C20H29N3O10/c24-
    11-15-16(25)17(26)18(27)2
    0(33-15)32-14-9-12(8-13(1
    0-14)23(29)30)19(28)21-2-
    1-3-22-4-6-31-7-5-22/h8-1
    0,15-18,20,24-27H,1-7,11H
    2,(H,21,28)/t15-,16+,17+,
    18-,20+/m1/s1;
    CBPMHEKCQNCVNT-QTVCLEQKSA-N    		 c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C
    @H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3C
    COCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([
    O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H](
    O)[C@H]1O; c1c(cc(cc1[N+](=O)[O-])OC2C(C
    (C(C(O2)CO)O)O)O)C(=O)NCCCN3CCOCC3; OC[C
    H]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)N
    CCCN3CCOCC3)[CH](O)[CH](O)[CH]1O; [O-][N
    +](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)
    NCCCN2CCOCC2)c3    		 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
    BMSC-0010
    13139
    A33
    CHEMBL1187596    		 2 C6 H9 N O6 InChI=1S/C6H9NO6/c7-6(5(1
    2)13,1-3(8)9)2-4(10)11/h1
    -2,7H2,(H,8,9)(H,10,11)(H
    ,12,13);
    ZJBWCVAEGNLETQ-UHFFFAOYSA-N    		 C(C(=O)O)C(CC(=O)O)(C(=O)O)N; NC(CC(O)=O
    )(CC(O)=O)C(O)=O; O=C(O)CC(N)(C(=O)O)CC(
    =O)O    		 2-(carboxymethyl)-D-aspartic acid
    13140
    A34    		 0 C11 H16 N5 O6 P InChI=1/C11H16N5O6P/c1-12
    -10-9-11(14-4-13-10)16(5-
    15-9)8-2-6(17)7(22-8)3-21
    -23(18,19)20/h4-8,17H,2-3
    H2,1H3,(H,12,13,14)(H2,18
    ,19,20)/t6-,7+,8+/m0/s1/f
    /h12,18-19H;
    MGKYNCZAQIZDCV-KRXJAMNADT    		 CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    )O; CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3; CNc1c2c(ncn1)n(cn2)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CNc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)NC)CC3O    		 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE
    13141
    A35    		 0 C11 H17 N6 O6 P InChI=1/C11H17N6O6P/c1-13
    -11-15-9(12)8-10(16-11)17
    (4-14-8)7-2-5(18)6(23-7)3
    -22-24(19,20)21/h4-7,18H,
    2-3H2,1H3,(H2,19,20,21)(H
    3,12,13,15,16)/t5-,6+,7+/
    m0/s1/f/h13,19-20H,12H2;
    CADXCCUKYVHUJO-PKKBXXIYDN    		 CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3)c2n1; CNc1nc(c2c(n1)n(cn2)
    [C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N;
    CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O)N; CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3)c2n1; O=P(O)(O)OCC3OC(n
    2cnc1c(nc(nc12)NC)N)CC3O    		 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
    13142
    A36
    CHEMBL3087807    		 2 C13 H21 F N2 O2 S InChI=1S/C13H21FN2O2S/c1-
    3-16(4-2)10-9-15-19(17,18
    )11-12-5-7-13(14)8-6-12/h
    5-8,15H,3-4,9-11H2,1-2H3;
    UKOZIEJMLUYTMK-UHFFFAOYSA-N    		 Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC; CCN(CC)
    CCNS(=O)(=O)Cc1ccc(cc1)F; CCN(CC)CCN[S](
    =O)(=O)Cc1ccc(F)cc1    		 N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
    13143
    A37
    CHEMBL207095
    DB07312
    ZINC000036241914    		 4 C13 H7 Cl3 N2 O3 S InChI=1S/C13H7Cl3N2O3S/c1
    4-7-2-4-11-10(5-7)17-13(2
    1-11)18-22(19,20)12-6-8(1
    5)1-3-9(12)16/h1-6H,(H,17
    ,18);
    JCXZHFCBNFFHRC-UHFFFAOYSA-N    		 Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc
    3o2; c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(c
    cc3Cl)Cl; Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl
    )ccc3Cl)nc2c1    		 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
    13144
    A38
    ZINC000058631678    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-7-9(13-3-12-8)15(10(17)
    14-7)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H,14,17)(H2,11,12,13)
    (H2,18,19,20)/t4-,5+,6+/m
    0/s1;
    QFGWDFAYOAGQDH-KVQBGUIXSA-N    		 c1nc(c2c(n1)N(C(=O)N2)C3CC(C(O3)COP(=O)(
    O)O)O)N; c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C
    @@H]([C@H](O3)COP(=O)(O)O)O)N; O=C2Nc1c(
    ncnc1N2C3OC(C(O)C3)COP(=O)(O)O)N; Nc1ncn
    c2N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C
    (=O)Nc12; Nc1ncnc2N([C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3)C(=O)Nc12    		 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
    13145
    A39    		 0 C11 H16 N5 O7 P InChI=1/C11H16N5O7P/c1-21
    -8-7(17)5(2-22-24(18,19)2
    0)23-11(8)16-4-15-6-9(12)
    13-3-14-10(6)16/h3-5,7-8,
    11,17H,2H2,1H3,(H2,12,13,
    14)(H2,18,19,20)/t5-,7-,8
    -,11-/m1/s1/f/h18-19H,12H
    2;
    TVGFEBXIZUYVFR-XNALEWAGDG    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2
    3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O
    )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c
    2ncnc3N)COP(=O)(O)O)O    		 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE
    13146
    A3A
    ZINC000013538982    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7-/m0/s1;
    KHWCHTKSEGGWEX-XVMARJQXSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)CC3O    		 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
    13147
    A3B
    DB01804
    ZINC000002516281    		 3 C4 H7 N O2 InChI=1S/C4H7NO2/c1-2-3(5
    )4(6)7/h2-3H,1,5H2,(H,6,7
    )/t3-/m1/s1;
    RQVLGLPAZTUBKX-GSVOUGTGSA-N    		 C=CC(C(=O)[O-])[NH3+]; [O-]C(=O)C(\C=C)[
    NH3+]; [NH3+][C@H](C=C)C([O-])=O; C=C[C@
    H](C(=O)[O-])[NH3+]; [NH3+][CH](C=C)C([O
    -])=O    		 D-VINYLGLYCINE;
    2-AMMONIOBUT-3-ENOATE;
    2-AMINO-3-BUTENOATE
    13148
    A3C
    ZINC000058661288    		 3 C19 H37 N O7 P2 InChI=1S/C19H37NO7P2/c1-1
    5-7-8-17-18(2,3)10-6-11-1
    9(17,4)16(15)9-12-20(5)13
    -14-26-29(24,25)27-28(21,
    22)23/h16-17H,1,6-14H2,2-
    5H3,(H,24,25)(H2,21,22,23
    )/t16-,17-,19+/m0/s1;
    ZYKKZQANNLZNRN-JENIJYKNSA-N    		 CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=
    C)CC[C@H]2C(C)(C)CCC[C@]12C; CN(CCO[P](O
    )(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C
    )(C)CCC[C]12C; O=P(O)(O)OP(=O)(O)OCCN(C)
    CCC1C(=C)\CCC2C(CCCC12C)(C)C; CC1(CCCC2(
    C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C
    )C; C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[
    N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C    		 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate;
    13-aza-13,14-dihydrocopalyl diphosphate
    13149
    A3D
    DB03363    		 15 C22 H28 N6 O14 P2 InChI=1S/C22H28N6O14P2/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(40-21)6-
    38-43(34,35)42-44(36,37)3
    9-7-13-16(31)18(33)22(41-
    13)28-9-26-14-19(23)24-8-
    25-20(14)28/h2-5,8-9,12-1
    3,15-18,21-22,30-33H,6-7H
    2,1H3,(H3-,23,24,25,34,35
    ,36,37)/t12-,13-,15-,16-,
    17-,18-,21-,22-/m1/s1;
    KPVQNXLUPNWQHM-RBEMOOQDSA-N    		 CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O
    -])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)
    O)O)O)O; CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H
    ](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@
    H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@
    @H](O)[C@H]2O; CC(=O)c1ccc[n+](c1)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@
    ](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n
    4cnc5c4ncnc5N)O)O)O)O; CC(=O)c1ccc[n+](c
    1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)O
    C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc
    45)[CH](O)[CH]2O    		 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
    13150
    A3E
    CHEMBL3971067    		 1 C21 H26 N6 O InChI=1S/C21H26N6O/c1-15(
    2)27-14-20(24-25-27)19-11
    -18(12-23-21(19)22)17-5-3
    -16(4-6-17)13-26-7-9-28-1
    0-8-26/h3-6,11-12,14-15H,
    7-10,13H2,1-2H3,(H2,22,23
    );
    CFVWLNQPGCBNKV-UHFFFAOYSA-N    		 CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(cc3)CN4CC
    OCC4; CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4
    CCOCC4)cc3    		 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
    13151
    A3F
    CHEMBL1230714
    ZINC000058638788    		 3 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-24
    -17-9-13(10-18(25-2)19(17
    )26-3)16-8-14(11-22-20(16
    )21)12-5-4-6-15(23)7-12/h
    4-11,23H,1-3H3,(H2,21,22);
    CJLMANFTWLNAKC-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
    ; COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)
    c3; Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)
    c1)c2)c3    		 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
    13152
    A3G
    ZINC000058631680    		 12 C12 H17 N7 O4 InChI=1S/C12H17N7O4/c13-1
    -6(21)18-7-5(2-20)23-12(9
    (7)22)19-4-17-8-10(14)15-
    3-16-11(8)19/h3-5,7,9,12,
    20,22H,1-2,13H2,(H,18,21)
    (H2,14,15,16)/t5-,7-,9-,1
    2-/m1/s1;
    XJJYXFHVLHMVGL-MUIQIWNUSA-N    		 NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO
    )n2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(n
    cnc12)N)C3O)CO)CN; NCC(=O)N[CH]1[CH](O)[
    CH](O[CH]1CO)n2cnc3c(N)ncnc23; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)CO)NC(=O)CN)O)N; c1n
    c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)CO)NC(=O)CN)O)N    		 3'-deoxy-3'-(glycylamino)adenosine
    13153
    A3H
    CHEMBL3969077    		 1 C19 H16 N6 InChI=1S/C19H16N6/c1-12-4
    -3-5-13(8-12)15-9-17(22-1
    6-6-7-25(2)24-16)23-19-18
    (15)14(10-20)11-21-19/h3-
    9,11H,1-2H3,(H2,21,22,23,
    24);
    IQBHNQCIUDQGPV-UHFFFAOYSA-N    		 Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)
    n2)n1; Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N
    )Nc4ccn(n4)C    		 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    13154
    A3I    		 4 C30 H43 N O5 InChI=1S/C30H43NO5/c1-6-1
    8-15-28(4)13-16(2)17(3)14
    -30(28)26(35)24(27(36)31-
    30)25(34)29(5)19(12-23(18
    )33)10-11-20-21(29)8-7-9-
    22(20)32/h10-11,13,17-23,
    32-33,35H,6-9,12,14-15H2,
    1-5H3,(H,31,36)/t17-,18+,
    19-,20-,21+,22-,23+,28+,2
    9+,30+/m0/s1;
    FVMMLTQICWHKRS-MPWKYZDUSA-N    		 CC[C@@H]1C[C@]2(C=C([C@H](C[C@@]23C(=C(C
    (=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5C=C[C@H
    ]4C[C@H]1O)O)C)C(=O)N3)O)C)C)C; CCC1CC2(
    C=C(C(CC23C(=C(C(=O)C4(C5CCCC(C5C=CC4CC1
    O)O)C)C(=O)N3)O)C)C)C; CC[CH]1C[C]2(C)C=
    C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(
    C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45;
    CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@]
    23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H]
    1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45    		 (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione
    13155
    A3J    		 2 C16 H17 F3 N4 O InChI=1S/C16H17F3N4O/c1-3
    -9-6-11-12(21-9)13(23-5-4
    -15(2,24)8-23)10(7-20)14(
    22-11)16(17,18)19/h6,21,2
    4H,3-5,8H2,1-2H3/t15-/m0/
    s1;
    PSWIJUOHBAWLCU-HNNXBMFYSA-N    		 CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3C
    C[C@](C3)(C)O; CCc1[nH]c2c(c1)nc(c(C#N)c
    2N3CC[C@](C)(O)C3)C(F)(F)F; N#Cc1c(c2nc(
    cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O; CCc1cc2
    c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(
    C)O; CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C
    )(O)C3)C(F)(F)F    		 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
    13156
    A3K
    CHEMBL3961632    		 1 C15 H12 N4 InChI=1S/C15H12N4/c1-9-3-
    2-4-10(5-9)12-6-13(17)19-
    15-14(12)11(7-16)8-18-15/
    h2-6,8H,1H3,(H3,17,18,19);
    KWTGXMXCSXFSJX-UHFFFAOYSA-N    		 Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N; Cc1
    cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23    		 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    13157
    A3M
    CHEMBL383705
    DB01884
    ZINC000000007335    		 2 C9 H18 N2 O InChI=1S/C9H18N2O/c1-7(2)
    8(10)9(12)11-5-3-4-6-11/h
    7-8H,3-6,10H2,1-2H3/t8-/m
    0/s1;
    IHBAVXVTGLANPI-QMMMGPOBSA-N    		 CC(C)C(C(=O)N1CCCC1)N; O=C(N1CCCC1)C(N)C
    (C)C; CC(C)[C@@H](C(=O)N1CCCC1)N; CC(C)[
    CH](N)C(=O)N1CCCC1; CC(C)[C@H](N)C(=O)N1
    CCCC1    		 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE
    13158
    A3N
    CHEMBL2171184
    ZINC000095553067    		 3 C13 H16 N6 O3 InChI=1S/C13H16N6O3/c1-2-
    3-15-4-7-9(20)10(21)13(22
    -7)19-6-18-8-11(14)16-5-1
    7-12(8)19/h1,5-7,9-10,13,
    15,20-21H,3-4H2,(H2,14,16
    ,17)/t7-,9-,10-,13-/m1/s1;
    WYZJLWUBEMXBJJ-QYVSTXNMSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@
    @H](O)[C@H]3O; n2c1c(ncnc1n(c2)C3OC(C(O)
    C3O)CNCC#C)N; C#CCNCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CN
    CC#C)[CH](O)[CH]3O; C#CCNC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
    13159
    A3O    		 3 C34 H34 N6 O5 InChI=1S/C34H34N6O5/c1-21
    -16-25(9-10-27(21)39-33-3
    6-15-12-28(40-33)24-8-5-1
    4-35-20-24)38-30(42)23-7-
    4-6-22(17-23)19-37-31(43)
    26-18-34(2,32(44)45-3)13-
    11-29(26)41/h4-10,12,14-1
    7,20,26H,11,13,18-19H2,1-
    3H3,(H,37,43)(H,38,42)(H,
    36,39,40)/t26-,34-/m1/s1;
    GREBBMSDFQCEIO-OOXUFLSTSA-N    		 COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cc
    cc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(
    C)c3; Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=
    O)c4cccc(c4)CNC(=O)[C@@H]5C[C@](CCC5=O)(
    C)C(=O)OC; COC(=O)[C@]1(C)CCC(=O)[C@@H](
    C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(
    n4)c5cccnc5)c(C)c3; Cc1cc(ccc1Nc2nccc(n2
    )c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CC
    C5=O)(C)C(=O)OC    		 methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
    13160
    A3P
    CHEMBL574817
    DB01812
    ZINC000004228234    		 222 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-6(16)7(25-27(20,21)
    22)4(24-10)1-23-26(17,18)
    19/h2-4,6-7,10,16H,1H2,(H
    2,11,12,13)(H2,17,18,19)(
    H2,20,21,22)/t4-,6-,7-,10
    -/m1/s1;
    WHTCPDAXWFLDIH-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O[P](O)(O)=O)[CH]3O; c1nc(c2c(n1)n
    (cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)
    =O)[C@@H](O[P](O)(O)=O)[C@H]3O; O=P(O)(O
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)
    O    		 ADENOSINE-3'-5'-DIPHOSPHATE
    13161
    A3Q
    CHEMBL4068861    		 1 C14 H9 N3 O InChI=1S/C14H9N3O/c15-7-1
    0-8-17-14-13(10)12(4-5-16
    -14)9-2-1-3-11(18)6-9/h1-
    6,8,18H,(H,16,17);
    NSJGIUMXLVXGPU-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N; Oc1c
    ccc(c1)c2ccnc3[nH]cc(C#N)c23    		 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    13162
    A3R
    ZINC000049785398    		 8 C15 H24 N6 O11 P2 InChI=1S/C15H24N6O11P2/c1
    6-13-10-14(19-5-18-13)21(
    6-20-10)15-12(24)11(23)9(
    31-15)4-30-34(27,28)32-33
    (25,26)29-3-7-1-8(22)2-17
    -7/h5-9,11-12,15,17,22-24
    H,1-4H2,(H,25,26)(H,27,28
    )(H2,16,18,19)/t7-,8+,9+,
    11+,12+,15+/m0/s1;
    PHEYQOBMMIEFLO-IBCGMDAMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C[C@H
    ](CN4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)
    CN4)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)COP(=O)(O)OP(=O)(O)OCC4CC(CN4)O)
    O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)C
    N4)[C@@H](O)[C@H]3O    		 Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol
    13163
    A3S
    DB04024
    ZINC000016051527    		 21 C13 H19 N7 O5 InChI=1S/C13H19N7O5/c14-5
    (1-21)12(24)19-7-6(2-22)2
    5-13(9(7)23)20-4-18-8-10(
    15)16-3-17-11(8)20/h3-7,9
    ,13,21-23H,1-2,14H2,(H,19
    ,24)(H2,15,16,17)/t5-,6+,
    7+,9+,13+/m0/s1;
    ITDKSTILAWHDJI-AYEBZEFBSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(
    CO)N)O)N; O=C(NC3C(OC(n2cnc1c(ncnc12)N)C
    3O)CO)C(N)CO; c1nc(c2c(n1)n(cn2)[C@H]3[C
    @@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CO)N
    )O)N; N[C@@H](CO)C(=O)N[C@H]1[C@@H](O)[C
    @@H](O[C@@H]1CO)n2cnc3c(N)ncnc23; N[CH](
    CO)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc
    3c(N)ncnc23    		 SERINE-3'-AMINOADENOSINE;
    N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
    13164
    A3T
    ZINC000058631685    		 14 C14 H21 N7 O5 InChI=1S/C14H21N7O5/c1-5(
    23)7(15)13(25)20-8-6(2-22
    )26-14(10(8)24)21-4-19-9-
    11(16)17-3-18-12(9)21/h3-
    8,10,14,22-24H,2,15H2,1H3
    ,(H,20,25)(H2,16,17,18)/t
    5-,6-,7+,8-,10-,14-/m1/s1;
    JYCQZCJEBNTMCV-JHJLZTHQSA-N    		 CC(C(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)CO)
    N)O; C[C@H]([C@@H](C(=O)N[C@@H]1[C@H](O[
    C@H]([C@@H]1O)n2cnc3c2ncnc3N)CO)N)O; C[C
    H](O)[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]
    1CO)n2cnc3c(N)ncnc23; C[C@@H](O)[C@H](N)
    C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n
    2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(ncn
    c12)N)C3O)CO)C(N)C(O)C    		 3'-deoxy-3'-(L-threonylamino)adenosine
    13165
    A3U
    ZINC000002385589    		 0 C11 H14 N2 O3 InChI=1S/C11H14N2O3/c1-7(
    14)13-9-4-2-8(3-5-9)6-10(
    12)11(15)16/h2-5,10H,6,12
    H2,1H3,(H,13,14)(H,15,16)
    /t10-/m0/s1;
    YAYQQGFBTYYMMH-JTQLQIEISA-N    		 CC(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1; CC(=O)
    Nc1ccc(C[CH](N)C(O)=O)cc1; CC(=O)Nc1ccc(
    cc1)CC(C(=O)O)N; CC(=O)Nc1ccc(cc1)C[C@@H
    ](C(=O)O)N; O=C(C)Nc1ccc(cc1)CC(N)C(=O)O    		 4-acetamido-L-phenylalanine
    13166
    A3V
    CHEMBL2107821
    DB12608
    ZINC000059126886    		 5 C16 H25 N O2 InChI=1S/C16H25NO2/c17-10
    -9-16(18)14-7-4-8-15(11-1
    4)19-12-13-5-2-1-3-6-13/h
    4,7-8,11,13,16,18H,1-3,5-
    6,9-10,12,17H2/t16-/m1/s1;
    WJIGGYYSZBWCGC-MRXNPFEDSA-N    		 c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCN)O; NCC[
    CH](O)c1cccc(OCC2CCCCC2)c1; NCC[C@@H](O)
    c1cccc(OCC2CCCCC2)c1; O(c1cc(ccc1)C(O)CC
    N)CC2CCCCC2; c1cc(cc(c1)OCC2CCCCC2)C(CCN
    )O    		 (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
    13167
    A3W
    CHEMBL4084907
    DB14846
    ZINC000068203488    		 1 C17 H20 F3 N7 O2 InChI=1S/C17H20F3N7O2/c18
    -17(19,20)12-9-13(21)22-1
    0-11(12)14-23-15(26-1-5-2
    8-6-2-26)25-16(24-14)27-3
    -7-29-8-4-27/h9-10H,1-8H2
    ,(H2,21,22);
    ADGGYDAFIHSYFI-UHFFFAOYSA-N    		 Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4
    )C(F)(F)F; c1c(c(cnc1N)c2nc(nc(n2)N3CCOC
    C3)N4CCOCC4)C(F)(F)F    		 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine;
    PQR309
    13168
    A3X    		 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-6
    (12-13-10(11)16)7-3-4-8(1
    4)9(5-7)15-2/h3-5,14H,1-2
    H3,(H3,11,13,16)/b12-6+;
    LSGUOKMONPPTRD-WUXMJOGZSA-N    		 CC(=NNC(=S)N)c1ccc(c(c1)OC)O; C/C(=N\NC(
    =S)N)/c1ccc(c(c1)OC)O; COc1cc(ccc1O)C(C)
    =NNC(N)=S; COc1cc(ccc1O)\C(C)=N\NC(N)=S    		 N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone;
    1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
    13169
    A3Y    		 2 C19 H26 F3 N5 O2 InChI=1S/C19H26F3N5O2/c20
    -19(21,22)16-10-17(26-6-4
    -25(5-7-26)8-9-28)24-18(1
    5(16)11-23)27-3-1-2-14(12
    -27)13-29/h10,14,28-29H,1
    -9,12-13H2/t14-/m0/s1;
    XNJVLRJGPUMHDH-AWEZNQCLSA-N    		 c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)
    CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C#N
    )c(n2)N3CCC[C@H](CO)C3)C(F)(F)F; N3(CCN(
    c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC
    3)CCO; c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C
    3)CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C
    #N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F    		 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    13170
    A3Z    		 1 C15 H27 N2 O8 P S InChI=1S/C15H27N2O8PS/c1-
    4-5-12(19)27-9-8-16-11(18
    )6-7-17-14(21)13(20)15(2,
    3)10-25-26(22,23)24/h4-5,
    13,20H,6-10H2,1-3H3,(H,16
    ,18)(H,17,21)(H2,22,23,24
    )/b5-4+/t13-/m0/s1;
    NQHWDUVVQOKJBX-IHVVCDCBSA-N    		 CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)O)O; CC=CC(=O)SCCNC(=O)CCNC(=O)[CH]
    (O)C(C)(C)CO[P](O)(O)=O; C/C=C/C(=O)SCCN
    C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=
    O; C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)COP(=O)(O)O)O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
    13171
    A40
    ZINC000058638479    		 0 C11 H17 N6 O6 P InChI=1S/C11H17N6O6P/c1-1
    3-11-15-9(12)8-10(16-11)1
    7(4-14-8)7-2-5(18)6(23-7)
    3-22-24(19,20)21/h4-7,18H
    ,2-3H2,1H3,(H2,19,20,21)(
    H3,12,13,15,16)/t5-,6+,7+
    /m0/s1;
    CADXCCUKYVHUJO-RRKCRQDMSA-N    		 CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3)c2n1; CNc1nc(c2c(n1)n(cn2)
    [C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N;
    CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O)N; CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3)c2n1; O=P(O)(O)OCC3OC(n
    2cnc1c(nc(nc12)NC)N)CC3O    		 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
    13172
    A41
    CHEMBL378927
    DB07313
    ZINC000014964411    		 1 C14 H13 N O4 S InChI=1S/C14H13NO4S/c1-10
    -7-8-13(12(9-10)14(16)17)
    15-20(18,19)11-5-3-2-4-6-
    11/h2-9,15H,1H3,(H,16,17);
    HXQLTRSIZRSFTR-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2; Cc1
    ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccccc2; Cc1c
    cc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O    		 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
    13173
    A42
    CHEMBL207994
    DB07314
    ZINC000014956359    		 1 C14 H12 Cl N5 O3 InChI=1S/C14H12ClN5O3/c1-
    22-11-4-12(23-2)10(3-9(11
    )15)19-14(21)20-13-7-17-8
    (5-16)6-18-13/h3-4,6-7H,1
    -2H3,(H2,18,19,20,21);
    URQYPXQXSVUVRG-UHFFFAOYSA-N    		 N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC;
    COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC;
    COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl    		 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
    13174
    A43
    ZINC000058632620    		 0 C10 H15 N6 O5 P InChI=1S/C10H15N6O5P/c11-
    5-1-7(21-6(5)2-20-22(17,1
    8)19)16-4-15-8-9(12)13-3-
    14-10(8)16/h3-7H,1-2,11H2
    ,(H2,12,13,14)(H2,17,18,1
    9)/t5-,6+,7+/m0/s1;
    CQMGILZSAPHZQF-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)O)N)N; O=P(O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)CC3N; N[CH]1C[CH](O[CH]1CO[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n
    (cn2)C3CC(C(O3)COP(=O)(O)O)N)N; N[C@H]1C
    [C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)n
    cnc23    		 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
    13175
    A44
    ZINC000058632852    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    3-2-3-24-10-9(19)7(4-25-2
    7(20,21)22)26-13(10)18-6-
    17-8-11(14)15-5-16-12(8)1
    8/h5-7,9-10,13,19H,2-4H2,
    1H3,(H2,14,15,16)(H2,20,2
    1,22)/t7-,9-,10-,13-/m1/s
    1;
    SZPMFMOOEUYAMU-QYVSTXNMSA-N    		 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1n2cnc3c(N)ncnc23; COCCOC1C(C(OC1
    n2cnc3c2ncnc3N)COP(=O)(O)O)O; O=P(O)(O)O
    CC3OC(n2cnc1c(ncnc12)N)C(OCCOC)C3O; COCC
    O[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc
    3N)COP(=O)(O)O)O; COCCO[CH]1[CH](O)[CH](
    CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23    		 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
    13176
    A45
    CHEMBL265758
    DB01906
    ZINC000006535065    		 1 C11 H8 N6 O3 InChI=1S/C11H8N6O3/c12-11
    -13-8-7(9(18)14-11)15-17(
    16-8)6-3-1-2-5(4-6)10(19)
    20/h1-4H,(H,19,20)(H3,12,
    13,14,16,18);
    KNLLRZNGRRRPEW-UHFFFAOYSA-N    		 Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O; O=C
    (O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N; c1cc(c
    c(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O    		 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
    13177
    A46
    DB07315
    ZINC000013975043    		 4 C17 H15 Cl N2 O3 InChI=1S/C17H15ClN2O3/c18
    -12-3-6-14-11(7-12)8-15(2
    0-14)17(23)19-13-4-1-10(2
    -5-13)16(22)9-21/h1-8,16,
    20-22H,9H2,(H,19,23)/t16-
    /m0/s1;
    SHCHFGSUYJUEBR-INIZCTEOSA-N    		 OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3
    c2)cc1; OC[CH](O)c1ccc(NC(=O)c2[nH]c3ccc
    (Cl)cc3c2)cc1; c1cc(ccc1[C@H](CO)O)NC(=O
    )c2cc3cc(ccc3[nH]2)Cl; Clc1cc2c(cc1)nc(c
    2)C(=O)Nc3ccc(cc3)C(O)CO; c1cc(ccc1C(CO)
    O)NC(=O)c2cc3cc(ccc3[nH]2)Cl    		 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
    13178
    A47
    ZINC000058632856    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-15-10-9-11(13-4-12-10)1
    6(5-14-9)8-2-6(17)7(23-8)
    3-22-24(18,19)20/h4-8,17H
    ,2-3H2,1H3,(H,12,13,15)(H
    2,18,19,20)/t6-,7+,8+/m0/
    s1;
    QJYOZLCAFJUNMR-XLPZGREQSA-N    		 CONc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O; CONc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([
    C@H](O3)COP(=O)(O)O)O; CONc1ncnc2n(cnc12
    )[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; CON
    c1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c2n
    cnc1NOC)CC3O    		 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
    13179
    A48
    CHEMBL1230722
    ZINC000195359629    		 2 C26 H29 B F3 N O InChI=1S/C26H29BF3NO/c1-1
    6-11-18(3)24(19(4)12-16)2
    7(25-20(5)13-17(2)14-21(2
    5)6)31(15-26(28,29)30)22-
    7-9-23(32)10-8-22/h7-14,3
    2H,15H2,1-6H3;
    DWBQXWOHSLDMOS-UHFFFAOYSA-N    		 Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(
    C)cc(C)cc3C)c(C)c1; B(c1c(cc(cc1C)C)C)(c
    2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O;
    FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C
    )c3c(cc(cc3C)C)C    		 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL;
    (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE
    13180
    A49
    CHEMBL453620
    DB07316
    ZINC000037868583    		 1 C23 H30 F3 N3 O3 InChI=1S/C23H30F3N3O3/c1-
    21(32,23(24,25)26)16-4-2-
    15(3-5-16)19(30)29(17-6-7
    -17)18-8-12-28(13-9-18)14
    -22(10-11-22)20(27)31/h2-
    5,17-18,32H,6-14H2,1H3,(H
    2,27,31)/t21-/m0/s1;
    FAVXIEFZKPJZRT-NRFANRHFSA-N    		 C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3
    )CC4(CC4)C(N)=O)C(F)(F)F; C[C@](O)(c1ccc
    (cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)
    =O)C(F)(F)F; CC(c1ccc(cc1)C(=O)N(C2CC2)C
    3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O; FC(
    F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=
    O)N)CC2)CC3)C4CC4)C; C[C@](c1ccc(cc1)C(=
    O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)
    (F)F)O    		 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
    13181
    A4A
    CHEMBL603073    		 0 C16 H9 N O3 InChI=1S/C16H9NO3/c18-16-
    10-6-12-15(20-7-19-12)14-
    9-4-2-1-3-8(9)5-11(17-16)
    13(10)14/h1-6H,7H2,(H,17,
    18);
    KPVDACWQNCRKTG-UHFFFAOYSA-N    		 O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24; c1ccc2c
    (c1)cc3c4c2c5c(cc4C(=O)N3)OCO5; O=C3Nc4c
    2c(c1OCOc1cc23)c5c(c4)cccc5    		 [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one;
    Aristolactam II
    13182
    A4B
    CHEMBL4225463    		 1 C14 H14 Cl N O InChI=1S/C14H14ClNO/c1-17
    -14-5-3-2-4-12(14)11-7-6-
    10(9-16)8-13(11)15/h2-8H,
    9,16H2,1H3;
    LRYGKGSWWOPVKM-UHFFFAOYSA-N    		 COc1ccccc1c2ccc(cc2Cl)CN; COc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
    13183
    A4C
    CHEMBL345716
    ZINC000027653455    		 0 C42 H50 N8 O2 InChI=1S/C42H50N8O2/c1-49
    (2)27-25-45-41(51)33-19-1
    3-17-31-37(29-15-7-9-21-3
    5(29)47-39(31)33)43-23-11
    -5-6-12-24-44-38-30-16-8-
    10-22-36(30)48-40-32(38)1
    8-14-20-34(40)42(52)46-26
    -28-50(3)4/h7-10,13-22H,5
    -6,11-12,23-28H2,1-4H3,(H
    ,43,47)(H,44,48)(H,45,51)
    (H,46,52);
    ATHNVLFOCKEETH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCC
    Nc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C; CN(C
    )CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c
    (cccc35)C(=O)NCCN(C)C)c6ccccc6nc12; O=C(
    NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCC
    Nc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6    		 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE}
    13184
    A4D
    CHEMBL1230723
    ZINC000005139067    		 2 C10 H13 N5 O3 S InChI=1S/C10H13N5O3S/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(1-19)18-1
    0/h2-4,6-7,10,16-17,19H,1
    H2,(H2,11,12,13)/t4-,6-,7
    -,10-/m1/s1;
    HLJHWWUZHBUUAC-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](
    O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CS
    )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)CS)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[
    C@@H]([C@@H]([C@H](O3)CS)O)O)N; n2c1c(nc
    nc1n(c2)C3OC(C(O)C3O)CS)N    		 5'-thioadenosine
    13185
    A4E    		 2 C30 H43 F N5 O3 InChI=1S/C30H42FN5O3/c1-2
    0-14-35(25(13-32-20)15-34
    -9-10-39-18-21(34)2)16-28
    (38)36-19-30(3,4)29-27(36
    )12-23(26(17-37)33-29)11-
    22-5-7-24(31)8-6-22/h5-8,
    12,20-21,25,32,37H,9-11,1
    3-19H2,1-4H3/p+1/t20-,21-
    ,25-/m1/s1;
    YCXOHEXZVKOGEV-DNRQZRRGSA-O    		 CC1CN(C(C[NH2+]1)CN2CCOCC2C)CC(=O)N3CC(c
    4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C[C@@H]
    1CN([C@H](C[NH2+]1)CN2CCOC[C@H]2C)CC(=O)
    N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C
    [C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4c
    cc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H
    ]5C; C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(
    Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[
    CH]5C    		 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
    13186
    A4F
    CHEMBL1315872
    ZINC000005223920    		 1 C20 H13 N O5 InChI=1S/C20H13NO5/c21-10
    -1-4-13(16(7-10)20(24)25)
    19-14-5-2-11(22)8-17(14)2
    6-18-9-12(23)3-6-15(18)19
    /h1-9,22H,21H2,(H,24,25);
    UTUYQGGHTUQHQQ-UHFFFAOYSA-N    		 Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4c
    c(O)ccc24; c1cc(c(cc1N)C(=O)O)C2=C3C=CC(
    =O)C=C3Oc4c2ccc(c4)O; OC(c1cc(N)ccc1C2=C
    4C=CC(C=C4Oc3c2ccc(c3)O)=O)=O    		 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid;
    5-aminofluorescein
    13187
    A4G
    CHEMBL4086173    		 3 C13 H18 N4 O InChI=1S/C13H18N4O/c1-9-5
    -14-12-11(9)13(16-8-15-12
    )17-4-2-3-10(6-17)7-18/h5
    ,8,10,18H,2-4,6-7H2,1H3,(
    H,14,15,16)/t10-/m1/s1;
    YDGQZYCXWPQCTM-SNVBAGLBSA-N    		 Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12; n2
    c1ncc(C)c1c(nc2)N3CCCC(CO)C3; Cc1c[nH]c2
    c1c(ncn2)N3CCCC(C3)CO; Cc1c[nH]c2c1c(ncn
    2)N3CCC[C@H](C3)CO; Cc1c[nH]c2ncnc(N3CCC
    [CH](CO)C3)c12    		 [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
    13188
    A4H    		 1 C17 H22 O4 InChI=1S/C17H22O4/c1-11-8
    -14(18)10-16(2,3)17(11,21
    )7-6-13(9-15(19)20)12-4-5
    -12/h6-9,12,21H,4-5,10H2,
    1-3H3,(H,19,20)/b7-6+,13-
    9+/t17-/m1/s1;
    HKEUSUYMMUPOQP-PZUGTFMISA-N    		 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C2C
    C2)O)(C)C; CC1=CC(=O)CC(C)(C)[C]1(O)C=CC
    (=CC(O)=O)C2CC2; CC1=CC(=O)CC(C1(C=CC(=C
    C(=O)O)C2CC2)O)(C)C; CC1=CC(=O)CC(C)(C)[
    C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2    		 (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
    13189
    A4I
    CHEMBL1201182
    DB06287    		 8 C56 H87 N O16 InChI=1S/C56H87NO16/c1-33
    -17-13-12-14-18-34(2)45(6
    8-9)29-41-22-20-39(7)56(6
    7,73-41)51(63)52(64)57-24
    -16-15-19-42(57)53(65)71-
    46(30-43(60)35(3)26-38(6)
    49(62)50(70-11)48(61)37(5
    )25-33)36(4)27-40-21-23-4
    4(47(28-40)69-10)72-54(66
    )55(8,31-58)32-59/h12-14,
    17-18,26,33,35-37,39-42,4
    4-47,49-50,58-59,62,67H,1
    5-16,19-25,27-32H2,1-11H3
    /b14-12+,17-13+,34-18+,38
    -26+/t33-,35-,36-,37-,39-
    ,40+,41+,42+,44-,45+,46+,
    47-,49-,50+,56-/m1/s1;
    CBPNZQVSJQDFBE-FUXHJELOSA-N    		 CC(CO)(CO)C(=O)OC1CCC(CC1OC)CC(C)C1OC(=O
    )C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC
    =CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(
    =O)C1)CCC2C; CO[C@@H]1C[C@@H](CC[C@H]1OC
    (=O)C(C)(CO)CO)C[C@@H](C)[C@@H]2CC(=O)[C
    @H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C
    @H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C
    @@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4
    CCCC[C@H]4C(=O)O2)OC; CC1CCC2CC(C(=CC=CC
    =CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
    CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC
    )OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC; CO[
    CH]1C[CH](CC[CH]1OC(=O)C(C)(CO)CO)C[CH](
    C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC
    )C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[
    CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[
    CH]4C(=O)O2)OC; C[C@@H]1CC[C@H]2C[C@@H](
    /C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([
    C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@
    H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C
    [C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(C
    O)CO)C)/C)O)OC)C)C)/C)OC    		 (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;
    Temsirolimus
    13190
    A4J
    CHEMBL4070442    		 2 C16 H19 F3 N4 O3 InChI=1S/C16H19F3N4O3/c1-
    15(26)2-3-22(8-15)14-9(5-
    20)10(16(17,18)19)4-13(21
    -14)23-6-11(24)12(25)7-23
    /h4,11-12,24-26H,2-3,6-8H
    2,1H3/t11-,12-,15-/m0/s1;
    FAXXYODRCHXHTQ-HUBLWGQQSA-N    		 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3
    C[CH](O)[CH](O)C3; C[C@]1(O)CCN(C1)c2nc(
    cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3
    ; N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#
    N)N3CCC(C)(C3)O; CC1(CCN(C1)c2c(c(cc(n2)
    N3CC(C(C3)O)O)C(F)(F)F)C#N)O; C[C@@]1(CC
    N(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)
    C(F)(F)F)C#N)O    		 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    13191
    A4K    		 1 C15 H15 F3 O4 InChI=1S/C15H15F3O4/c1-9-
    6-11(19)8-13(2,3)14(9,22)
    5-4-10(7-12(20)21)15(16,1
    7)18/h6-7,22H,8H2,1-3H3,(
    H,20,21)/b10-7+/t14-/m1/s
    1;
    CQNKVZZCXKPIPC-DNGMOHDESA-N    		 CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O
    )(C)C; CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)
    O)/C(F)(F)F)O)(C)C; CC1=CC(=O)CC(C)(C)[C
    @@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F; CC1=CC(
    =O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F    		 (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
    13192
    A4L    		 0 C46 H73 Cl N11 O7 InChI=1S/C46H72ClN11O7/c1
    -30(60)53-39(16-7-12-26-5
    2-42-34-20-18-31(47)27-41
    (34)54-36-21-19-33(65-2)2
    8-35(36)42)45(63)55-37(14
    -4-9-23-49)43(61)44(62)38
    (15-5-10-24-50)56-46(64)4
    0(17-6-11-25-51)58-57-32(
    29-59)13-3-8-22-48/h18-21
    ,27-29,32,37-40,57-58H,3-
    17,22-26,48-51H2,1-2H3,(H
    ,52,54)(H,53,60)(H,55,63)
    (H,56,64)/p+1/t32?,37?,38
    ?,39-,40?/m1/s1;
    UBQMMWHASWFFFO-QDCRQMTFSA-O    		 COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(
    C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(
    =O)C(CCCCN)NNC(CCCCN)C=O)c2c1; COc1ccc2[
    nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(
    =O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CC
    CCN)NNC(CCCCN)C=O)c2c1; CC(=O)NC(CCCCNc1
    c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(C
    CCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC
    (CCCCN)C=O; CC(=O)N[C@H](CCCCNc1c2ccc(cc
    2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN
    )C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN
    )NN[C@@H](CCCCN)C=O; O=CC(NNC(C(=O)NC(C(
    =O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC
    )ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCC
    N)CCCCN    		 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
    13193
    A4M
    CHEMBL4439045    		 1 C26 H38 N10 O InChI=1S/C26H38N10O/c1-18
    -29-24(27)23-25(30-18)36(
    17-28-23)21-15-35(16-21)2
    6(37)22-13-20(32(2)31-22)
    14-33-9-11-34(12-10-33)19
    -7-5-3-4-6-8-19/h13,17,19
    ,21H,3-12,14-16H2,1-2H3,(
    H2,27,29,30);
    YBGLVGMKTGYRQH-UHFFFAOYSA-N    		 Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n
    4)C)CN5CCN(CC5)C6CCCCCC6)N; c21c(nc(nc1n
    (cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(
    C)n5)=O)C6)C)N; Cn1nc(cc1CN2CCN(CC2)C3CC
    CCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56    		 [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
    13194
    A4N
    CHEMBL4227626    		 4 C14 H14 Cl N InChI=1S/C14H14ClN/c1-10-
    4-2-3-5-12(10)13-7-6-11(9
    -16)8-14(13)15/h2-8H,9,16
    H2,1H3;
    KEDHDUMTTSHKCU-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(cc2Cl)CN; Cc1ccccc1c2ccc(
    CN)cc2Cl    		 [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
    13195
    A4O
    CHEMBL243127
    ZINC000000130919    		 1 C8 H9 N3 O2 S InChI=1S/C8H9N3O2S/c9-8(1
    4)11-10-4-5-1-2-6(12)3-7(
    5)13/h1-4,12-13H,(H3,9,11
    ,14)/b10-4+;
    DZTQPWJXTVXKJK-ONNFQVAWSA-N    		 NC(=S)NN=Cc1ccc(O)cc1O; c1cc(c(cc1O)O)C=
    NNC(=S)N; c1cc(c(cc1O)O)/C=N/NC(=S)N; NC
    (=S)N/N=C/c1ccc(O)cc1O    		 N-(2,4-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
    13196
    A4P
    DB04158
    ZINC000098208626    		 1 C17 H24 N10 O17 P4 InChI=1S/C17H24N10O17P4/c
    18-12-8-14(22-4-21-12)27(
    5-23-8)16-11(29)10(28)7(4
    1-16)3-40-46(33,34)43-48(
    37,38)44-47(35,36)42-45(3
    1,32)39-2-6-1-20-13-9(24-
    6)15(30)26-17(19)25-13/h4
    -5,7,10-11,16,28-29H,1-3H
    2,(H,31,32)(H,33,34)(H,35
    ,36)(H,37,38)(H2,18,21,22
    )(H4,19,20,25,26,30)/t7-,
    10-,11-,16-/m1/s1;
    ZKRKFZJAQKKHKL-SUGPNEFASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@]
    (=O)(O)O[P@@](=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N; O=C2NC(=NC=1NCC(=NC=12)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5OC
    (n4cnc3c(ncnc34)N)C(O)C5O)N; NC1=NC2=C(N
    =C(CN2)CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)C(=O)N1; NC1=NC2=C(N=C(C
    N2)CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(
    =O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N1; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)OP(=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N    		 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
    13197
    A4Q
    CHEMBL4224990    		 3 C15 H16 Cl N InChI=1S/C15H16ClN/c1-2-1
    2-5-3-4-6-13(12)14-8-7-11
    (10-17)9-15(14)16/h3-9H,2
    ,10,17H2,1H3;
    VCAZMKAHPZWESR-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CN; CCc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
    13198
    A4R
    CHEMBL4238063    		 2 C26 H39 N5 O S InChI=1S/C26H39N5OS/c1-17
    (2)25-29-28-18(3)31(25)22
    -15-20-10-11-21(16-22)30(
    20)13-12-23(24-9-6-14-33-
    24)27-26(32)19-7-4-5-8-19
    /h6,9,14,17,19-23H,4-5,7-
    8,10-13,15-16H2,1-3H3,(H,
    27,32)/t20-,21+,22-,23-/m
    0/s1;
    FKHCEPANSGYZPM-BJESRGMDSA-N    		 CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC
    [CH](NC(=O)C4CCCC4)c5sccc5; Cc1nnc(n1C2C
    C3CCC(C2)N3CCC(c4cccs4)NC(=O)C5CCCC5)C(C
    )C; CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H]
    (C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5; Cc1
    nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4
    cccs4)NC(=O)C5CCCC5)C(C)C; Cc1nnc(n1C2CC
    3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)
    C    		 N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
    13199
    A4S
    CHEMBL2009270    		 1 C16 H25 N O7 P2 InChI=1S/C16H25NO7P2/c1-1
    4(11-12-23-26(21,22)24-25
    (18,19)20)7-6-8-15(2)13-1
    7-16-9-4-3-5-10-16/h3-5,8
    -11,17H,6-7,12-13H2,1-2H3
    ,(H,21,22)(H2,18,19,20)/b
    14-11+,15-8+;
    HODAIPJPJAZJEY-GGQZXFEVSA-N    		 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc
    1ccccc1; CC(CCC=C(C)CNc1ccccc1)=CCO[P](O
    )(=O)O[P](O)(O)=O; O=P(O)(O)OP(=O)(O)OC/
    C=C(\C)CC/C=C(/CNc1ccccc1)C; CC(\CC\C=C(
    C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=
    O; CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc
    1ccccc1    		 (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate;
    anilinogeranyl diphosphate
    13200
    A4T
    CHEMBL4225845    		 1 C13 H11 Cl F N InChI=1S/C13H11ClFN/c14-1
    2-7-9(8-16)5-6-10(12)11-3
    -1-2-4-13(11)15/h1-7H,8,1
    6H2;
    RDVSUVUAPHOYAU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2Cl)CN)F; NCc1ccc(c(C
    l)c1)c2ccccc2F    		 [3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
    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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