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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
    16801
    CZI
    DB04146
    ZINC000103537754    		 2 C26 H22 I N3 O4 InChI=1S/C26H22IN3O4/c27-
    20-10-6-18(7-11-20)15-26(
    34-33)25(32)30-16-23(19-8
    -12-21(31)13-9-19)28-22(2
    4(30)29-26)14-17-4-2-1-3-
    5-17/h1-13,16,22,28,31,33
    H,14-15H2/t22-,26+/m1/s1;
    VKJBKKSOPAEBAT-GJZUVCINSA-N    		 OO[C]1(Cc2ccc(I)cc2)N=C3[CH](Cc4ccccc4)N
    C(=CN3C1=O)c5ccc(O)cc5; Ic1ccc(cc1)CC5(O
    O)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=
    O; c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)
    c4ccc(cc4)O)(Cc5ccc(cc5)I)OO; c1ccc(cc1)
    CC2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5c
    cc(cc5)I)OO; OO[C@]1(Cc2ccc(I)cc2)N=C3[C
    @@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5    		 (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE;
    I-COELENETERAZINE
    16802
    CZJ    		 2 C30 H38 N2 O10 InChI=1S/C30H38N2O10/c1-1
    3-18(39-26-21(34)23(41-28
    (31)37)24(38-4)29(2,3)42-
    26)6-5-17-20(33)19(25(35)
    40-22(13)17)32-27(36)30-1
    0-14-7-15(11-30)9-16(8-14
    )12-30/h5-6,14-16,21,23-2
    4,26,33-34H,7-12H2,1-4H3,
    (H2,31,37)(H,32,36)/t14-,
    15+,16-,21-,23+,24-,26-,3
    0-/m1/s1;
    SFCPIJFPMNEBLW-GGTPUZHSSA-N    		 Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C
    3)CC(C5)C4)O[C@H]6[C@@H]([C@@H]([C@H](C(
    O6)(C)C)OC)OC(=O)N)O; CO[CH]1[CH](OC(N)=
    O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)C45CC6CC
    (CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C; Cc1c
    (ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC
    (C5)C4)OC6C(C(C(C(O6)(C)C)OC)OC(=O)N)O;
    CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](O
    c2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(
    =O)Oc3c2C)O)OC1(C)C; c6c(OC1C(C(C(C(C)(C
    )O1)OC)OC(=O)N)O)c(c2c(C(=C(C(O2)=O)NC(C
    35CC4CC(C3)CC(C4)C5)=O)O)c6)C    		 (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide;
    novobiocin derivative
    16803
    CZK    		 2 C22 H31 N3 O4 InChI=1S/C22H31N3O4/c1-27
    -21-7-6-17(14-22(21)29-19
    -4-2-3-5-19)20-8-9-25(23-
    20)16-18(26)15-24-10-12-2
    8-13-11-24/h6-9,14,18-19,
    26H,2-5,10-13,15-16H2,1H3
    /t18-/m0/s1;
    LCRSUTYGKNCDER-SFHVURJKSA-N    		 COc1ccc(cc1OC2CCCC2)c3ccn(n3)C[C@H](CN4C
    COCC4)O; COc1ccc(cc1OC2CCCC2)c3ccn(n3)CC
    (CN4CCOCC4)O; COc1ccc(cc1OC2CCCC2)c3ccn(
    C[CH](O)CN4CCOCC4)n3; COc1ccc(cc1OC2CCCC
    2)c3ccn(C[C@@H](O)CN4CCOCC4)n3    		 (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
    16804
    CZL    		 4 Fe8 H6 S9 InChI=1S/8Fe.6HS.3S/h;;;;
    ;;;;6*1H;;;;
    FRFZBLMXGBLMJN-UHFFFAOYSA-N    		 S1[Fe]234[S@H]5[Fe]2678[Fe]592[S@H]3[Fe]
    493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)[S@@
    H]1[Fe]5([S@@H]63)S24; S1[Fe]234S5[Fe]26
    78[Fe]592S3[Fe]493(S26)S[Fe]3234[Fe]1156
    [Fe]722(S8)S1[Fe]5(S63)S24; S1[Fe]|23|4|
    5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|
    %12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe
    ]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%
    13[Fe]%14%15%17; S1[Fe]|23|4|5[SH]6[Fe]|
    78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[S
    H]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%1
    6(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe@@]%14
    %15%17    		 L-Cluster (Fe8S9)
    16805
    CZM
    ZINC000018252351    		 3 C22 H20 N2 O2 InChI=1S/C22H20N2O2/c1-15
    -7-5-9-17(21(15)25)13-23-
    19-11-3-4-12-20(19)24-14-
    18-10-6-8-16(2)22(18)26/h
    3-14,25-26H,1-2H3/b23-13+
    ,24-14+;
    DNVUYVBRNCWGAK-RNIAWFEPSA-N    		 Cc1cccc(c1O)C=Nc2ccccc2N=Cc3cccc(c3O)C;
    Cc1cccc(c1O)\C=N\c2ccccc2/N=C/c3cccc(c3O
    )C; Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c
    1O; Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)
    cccc3C    		 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE';
    3,3'-ME2-SALOPHEN
    16806
    CZN
    DB04118
    ZINC000103537782    		 2 C30 H25 N3 O4 InChI=1S/C30H25N3O4/c34-2
    5-14-12-23(13-15-25)27-19
    -33-28(26(31-27)17-20-6-2
    -1-3-7-20)32-30(37-36,29(
    33)35)18-21-10-11-22-8-4-
    5-9-24(22)16-21/h1-16,19,
    26,31,34,36H,17-18H2/t26-
    ,30-/m0/s1;
    OMOBIXPIGAIKCC-YZNIXAGQSA-N    		 OO[C@]1(Cc2ccc3ccccc3c2)N=C4[C@H](Cc5ccc
    cc5)NC(=CN4C1=O)c6ccc(O)cc6; c1ccc(cc1)C
    C2C3=N[C@@](C(=O)N3C=C(N2)c4ccc(cc4)O)(C
    c5ccc6ccccc6c5)OO; OO[C]1(Cc2ccc3ccccc3c
    2)N=C4[CH](Cc5ccccc5)NC(=CN4C1=O)c6ccc(O
    )cc6; O=C1N4C=C(NC(C4=NC1(OO)Cc3cc2ccccc
    2cc3)Cc5ccccc5)c6ccc(O)cc6; c1ccc(cc1)CC
    2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc
    6ccccc6c5)OO    		 (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE;
    N-COELENETERAZINE
    16807
    CZO
    ZINC000058638664    		 0 C15 H21 N3 O6 InChI=1S/C15H21N3O6/c1-8(
    19)13(16)15(24)17-11(14(2
    3)18(15)7-12(21)22)6-9-2-
    4-10(20)5-3-9/h2-5,8,11,1
    3,17,19-20,24H,6-7,16H2,1
    H3,(H,21,22)/t8-,11+,13+,
    15-/m1/s1;
    ORRZHHDDNAQUJO-NALMLWMLSA-N    		 C[C@@H](O)[C@H](N)[C@@]1(O)N[C@@H](Cc2cc
    c(O)cc2)C(=O)N1CC(O)=O; CC(C(C1(NC(C(=O)
    N1CC(=O)O)Cc2ccc(cc2)O)O)N)O; C[CH](O)[C
    H](N)[C]1(O)N[CH](Cc2ccc(O)cc2)C(=O)N1CC
    (O)=O; O=C1N(CC(=O)O)C(O)(NC1Cc2ccc(O)cc
    2)C(N)C(O)C; C[C@H]([C@@H]([C@]1(N[C@H](
    C(=O)N1CC(=O)O)Cc2ccc(cc2)O)O)N)O    		 [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
    16808
    CZP
    DB03960
    ZINC000103537804    		 2 C25 H27 N3 O5 InChI=1S/C25H27N3O5/c29-1
    9-9-5-17(6-10-19)14-25(33
    -32)24(31)28-15-22(18-7-1
    1-20(30)12-8-18)26-21(23(
    28)27-25)13-16-3-1-2-4-16
    /h5-12,15-16,21,26,29-30,
    32H,1-4,13-14H2/t21-,25-/
    m0/s1;
    XOSFCMOTHZJUQK-OFVILXPXSA-N    		 OO[C@]1(Cc2ccc(O)cc2)N=C3[C@H](CC4CCCC4)
    NC(=CN3C1=O)c5ccc(O)cc5; O=C1N3C=C(NC(C3
    =NC1(OO)Cc2ccc(O)cc2)CC4CCCC4)c5ccc(O)cc
    5; OO[C]1(Cc2ccc(O)cc2)N=C3[CH](CC4CCCC4
    )NC(=CN3C1=O)c5ccc(O)cc5; c1cc(ccc1C[C@@
    ]2(C(=O)N3C=C(NC(C3=N2)CC4CCCC4)c5ccc(cc
    5)O)OO)O; c1cc(ccc1CC2(C(=O)N3C=C(NC(C3=
    N2)CC4CCCC4)c5ccc(cc5)O)OO)O    		 (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBENZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H) -ONE;
    CP-COELENETERAZINE
    16809
    CZQ
    ZINC000473136172    		 3 C21 H28 F2 N2 O5 InChI=1S/C21H28F2N2O5/c1-
    14-11-25(12-15(2)28-14)20
    (26)13-27-24-10-16-7-8-18
    (30-21(22)23)19(9-16)29-1
    7-5-3-4-6-17/h7-10,14-15,
    17,21H,3-6,11-13H2,1-2H3/
    b24-10+/t14-,15-/m1/s1;
    YRGXPDDUADZCCU-BAMVQPFASA-N    		 CC1CN(CC(O1)C)C(=O)CON=Cc2ccc(c(c2)OC3CC
    CC3)OC(F)F; C[CH]1CN(C[CH](C)O1)C(=O)CON
    =Cc2ccc(OC(F)F)c(OC3CCCC3)c2; C[C@@H]1CN
    (C[C@H](O1)C)C(=O)CO/N=C/c2ccc(c(c2)OC3C
    CCC3)OC(F)F; C[C@@H]1CN(C[C@@H](C)O1)C(=
    O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2    		 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone
    16810
    CZS    		 0 C10 H9 Cl N2 O2 S InChI=1S/C10H9ClN2O2S/c11
    -5-1-2-7-8(3-5)16-9(13-7)
    4-6(12)10(14)15/h1-3,6H,4
    ,12H2,(H,14,15)/t6-/m0/s1;
    KSSCXTPJNWLKBQ-LURJTMIESA-N    		 c1cc2c(cc1Cl)sc(n2)C[C@@H](C(=O)O)N; N[C
    @@H](Cc1sc2cc(Cl)ccc2n1)C(O)=O; NC(Cc2sc
    1cc(Cl)ccc1n2)C(=O)O; c1cc2c(cc1Cl)sc(n2
    )CC(C(=O)O)N; N[CH](Cc1sc2cc(Cl)ccc2n1)C
    (O)=O    		 3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine
    16811
    CZT
    ZINC000169300404    		 2 C22 H34 N2 O5 InChI=1S/C22H34N2O5/c1-16
    -12-24(13-17(2)28-16)14-1
    9(25)15-27-23-11-18-8-9-2
    1(26-3)22(10-18)29-20-6-4
    -5-7-20/h8-11,16-17,19-20
    ,25H,4-7,12-15H2,1-3H3/b2
    3-11+/t16-,17+,19-/m1/s1;
    QBFMCJASXXCKML-QJCGALALSA-N    		 CC1CN(CC(O1)C)CC(CON=Cc2ccc(c(c2)OC3CCCC
    3)OC)O; COc1ccc(C=NOC[CH](O)CN2C[CH](C)O
    [CH](C)C2)cc1OC3CCCC3; COc1ccc(\C=N\OC[C
    @H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC
    3; C[C@@H]1CN(C[C@@H](O1)C)C[C@H](CO/N=C
    /c2ccc(c(c2)OC3CCCC3)OC)O    		 (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol
    16812
    CZU
    CHEMBL1233686
    ZINC000008215530    		 6 C10 H15 N4 O14 P3 InChI=1S/C10H15N4O14P3/c1
    5-6-4(1-25-30(21,22)28-31
    (23,24)27-29(18,19)20)26-
    10(7(6)16)14-3-13-5-8(14)
    11-2-12-9(5)17/h2-4,6-7,1
    0,15-16H,1H2,(H,21,22)(H,
    23,24)(H,11,12,17)(H2,18,
    19,20)/t4-,6-,7-,10-/m1/s
    1;
    HAEJPQIATWHALX-KQYNXXCUSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CNC2=O
    ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)O)N=CNC2=O; O[CH]1[CH](O)[
    CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)
    (O)=O)n2cnc3C(=O)NC=Nc23; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23    		 [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    Inosine-5'-triphosphate
    16813
    CZV
    CHEMBL4216198    		 2 C15 H11 Cl F3 N5 InChI=1S/C15H11ClF3N5/c16
    -13-21-11(10-7-20-24-12(1
    0)22-13)23-14(5-6-14)8-1-
    3-9(4-2-8)15(17,18)19/h1-
    4,7H,5-6H2,(H2,20,21,22,2
    3,24);
    NFRLPPZMBPDGMI-UHFFFAOYSA-N    		 c21cnnc1nc(Cl)nc2NC4(c3ccc(cc3)C(F)(F)F)
    CC4; c1cc(ccc1C2(CC2)Nc3c4cn[nH]c4nc(n3)
    Cl)C(F)(F)F; FC(F)(F)c1ccc(cc1)C2(CC2)Nc
    3nc(Cl)nc4[nH]ncc34    		 6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    16814
    CZX
    CHEMBL778
    DB00633
    ZINC000004632106    		 4 C13 H16 N2 InChI=1S/C13H16N2/c1-9-5-
    4-6-12(10(9)2)11(3)13-7-1
    4-8-15-13/h4-8,11H,1-3H3,
    (H,14,15)/t11-/m0/s1;
    CUHVIMMYOGQXCV-NSHDSACASA-N    		 C[C@H](c1c[nH]cn1)c2cccc(C)c2C; C[CH](c1
    c[nH]cn1)c2cccc(C)c2C; Cc1cccc(c1C)[C@H]
    (C)c2c[nH]cn2; Cc1cccc(c1C)C(C)c2c[nH]cn
    2    		 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
    16815
    CZY
    CHEMBL4212115    		 2 C15 H13 Cl F3 N5 InChI=1S/C15H13ClF3N5/c1-
    8(9-3-5-10(6-4-9)15(17,18
    )19)21-12-11-7-20-24(2)13
    (11)23-14(16)22-12/h3-8H,
    1-2H3,(H,21,22,23)/t8-/m1
    /s1;
    ZYAUUUUKFRDVKN-MRVPVSSYSA-N    		 CC(c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)C
    l)C; C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c3ccc
    (cc3)C(F)(F)F; c21cnn(c1nc(Cl)nc2NC(c3cc
    c(cc3)C(F)(F)F)C)C; C[C@H](c1ccc(cc1)C(F
    )(F)F)Nc2c3cnn(c3nc(n2)Cl)C; C[CH](Nc1nc
    (Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F    		 6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    16816
    CZZ
    DB01808    		 0 C3 H7 As N O3 S InChI=1S/C3H8AsNO3S/c5-2(
    3(6)7)1-9-4-8/h2,4,8H,1,5
    H2,(H,6,7)/t2-/m0/s1;
    SHJQITKLZDPXCU-REOHCLBHSA-N    		 N[CH](CS[As]O)C(O)=O; C(C(C(=O)O)N)S[As]
    O; C([C@@H](C(=O)O)N)S[As]O; N[C@@H](CS[
    As]O)C(O)=O; O=C(O)C(N)CS[AsH]O    		 THIARSAHYDROXY-CYSTEINE
    16817
    D00
    ZINC000098208777    		 0 C11 H18 N3 O7 P InChI=1S/C11H18N3O7P/c1-2
    -12-9-3-4-14(11(16)13-9)1
    0-5-7(15)8(21-10)6-20-22(
    17,18)19/h3-4,7-8,10,15H,
    2,5-6H2,1H3,(H,12,13,16)(
    H2,17,18,19)/t7-,8+,10+/m
    0/s1;
    CLGIJIDGLSCEMM-QXFUBDJGSA-N    		 CCNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[
    P](O)(O)=O)O2; CCNC1=NC(=O)N(C=C1)[C@H]2
    C[C@@H]([C@H](O2)COP(=O)(O)O)O; CCNC1=NC
    (=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O; CCNC
    1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O2; O=P(O)(O)OCC2OC(N1C(=O)N=
    C(NCC)C=C1)CC2O    		 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate)
    16818
    D01
    DB07605
    ZINC000016051913    		 0 C20 H17 Cl N4 O4 S2 InChI=1S/C20H17ClN4O4S2/c
    21-14-3-4-15-13(10-14)11-
    19(22-15)31(28,29)24-8-6-
    23(7-9-24)20(26)18-12-16-
    17(30-18)2-1-5-25(16)27/h
    1-5,10-12,22H,6-9H2;
    DHDQMXPAANQKDC-UHFFFAOYSA-N    		 Clc1cc2cc(nc2cc1)S(=O)(=O)N5CCN(C(=O)c4s
    c3ccc[n+]([O-])c3c4)CC5; c1cc2c(cc(s2)C(
    =O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)
    Cl)[n+](c1)[O-]; [O-][n+]1cccc2sc(cc12)C
    (=O)N3CCN(CC3)[S](=O)(=O)c4[nH]c5ccc(Cl)
    cc5c4    		 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE;
    2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
    16819
    D02
    CHEMBL3326416
    ZINC000095921300    		 1 C10 H6 F4 N4 O4 S InChI=1S/C10H6F4N4O4S/c1-
    22-10(19)3-2-18(17-16-3)8
    -4(11)6(13)9(23(15,20)21)
    7(14)5(8)12/h2H,1H3,(H2,1
    5,20,21);
    SZIXXXYRUPCZBK-UHFFFAOYSA-N    		 COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](
    N)(=O)=O; O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2
    nnc(c2)C(=O)OC)N; COC(=O)c1cn(nn1)c2c(c(
    c(c(c2F)F)S(=O)(=O)N)F)F    		 methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate
    16820
    D03    		 5 C33 H36 N4 O5 InChI=1S/C33H36N4O5/c38-2
    9(17-16-23-10-4-1-5-11-23
    )36-28(20-24-12-6-2-7-13-
    24)32(41)37-27(21-26-18-1
    9-34-31(26)40)30(39)33(42
    )35-22-25-14-8-3-9-15-25/
    h1-17,26-28,30,39H,18-22H
    2,(H,34,40)(H,35,42)(H,36
    ,38)(H,37,41)/b17-16+/t26
    -,27-,28-,30-/m0/s1;
    ZTFAWEJBUOCZIL-NHTHZNHESA-N    		 O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2c
    cccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4;
    c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C(C(=O)
    NCc3ccccc3)O)NC(=O)C=Cc4ccccc4; c1ccc(cc
    1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)[
    C@@H](C(=O)NCc3ccccc3)O)NC(=O)/C=C/c4ccc
    cc4; O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3)C(=
    O)NCc4ccccc4    		 (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
    16821
    D04
    CHEMBL3326411
    ZINC000098208778    		 0 C14 H14 F4 N4 O2 S InChI=1S/C14H14F4N4O2S/c1
    5-9-11(17)14(25(19,23)24)
    12(18)10(16)13(9)22-6-8(2
    0-21-22)7-4-2-1-3-5-7/h6-
    7H,1-5H2,(H2,19,23,24);
    RAGBVAFIIJNDRZ-UHFFFAOYSA-N    		 O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)C3C
    CCCC3)N; c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=
    O)N)F)F)C3CCCCC3; N[S](=O)(=O)c1c(F)c(F)
    c(n2cc(nn2)C3CCCCC3)c(F)c1F    		 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide
    16822
    D05
    CHEMBL425181
    DB07606
    ZINC000013585203    		 1 C20 H15 Cl3 N4 O3 InChI=1S/C20H15Cl3N4O3/c1
    -2-13-17-19(27(26-13)18-1
    1(22)7-10(21)8-12(18)23)2
    4-16(25-20(17)30)6-9-3-4-
    14(28)15(29)5-9/h3-5,7-8,
    28-29H,2,6H2,1H3,(H,24,25
    ,30);
    OPRAIFVPXXVXDL-UHFFFAOYSA-N    		 CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c
    4c(Cl)cc(Cl)cc4Cl; Clc1cc(Cl)cc(Cl)c1n4n
    c(c2c4N=C(NC2=O)Cc3ccc(O)c(O)c3)CC; CCc1
    c2c(n(n1)c3c(cc(cc3Cl)Cl)Cl)N=C(NC2=O)Cc
    4ccc(c(c4)O)O    		 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE;
    DIN-232305
    16823
    D06    		 16 C20 H29 N3 O InChI=1S/C20H29N3O/c21-19
    (15-7-9-18(10-8-15)22-11-
    3-4-12-22)20(24)23-13-16-
    5-1-2-6-17(16)14-23/h1-2,
    5-6,15,18-19H,3-4,7-14,21
    H2/t15-,18-,19-/m0/s1;
    SYXDQNGJEXFDND-SNRMKQJTSA-N    		 N[C@@H]([C@@H]1CC[C@H](CC1)N2CCCC2)C(=O)
    N3Cc4ccccc4C3; N[CH]([CH]1CC[CH](CC1)N2C
    CCC2)C(=O)N3Cc4ccccc4C3; c1ccc2c(c1)CN(C
    2)C(=O)[C@H](C3CCC(CC3)N4CCCC4)N; c1ccc2
    c(c1)CN(C2)C(=O)C(C3CCC(CC3)N4CCCC4)N; O
    =C(N1Cc2ccccc2C1)C(N)C1CCC(CC1)N1CCCC1    		 (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
    16824
    D07
    CHEMBL4217231
    ZINC000001672981    		 2 C7 H8 Cl N5 InChI=1S/C7H8ClN5/c1-9-5-
    4-3-10-13(2)6(4)12-7(8)11
    -5/h3H,1-2H3,(H,9,11,12);
    KTBJQNWGZYGMEI-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(C)ncc12; CNc1c2cnn(c2nc(n
    1)Cl)C; Cn1c2nc(Cl)nc(NC)c2cn1    		 6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    16825
    D08    		 2 C21 H30 N2 O6 InChI=1S/C21H30N2O6/c1-27
    -19-7-6-15(12-20(19)28-16
    -4-2-3-5-16)18-13-17(29-2
    2-18)14-21(26)23(8-10-24)
    9-11-25/h6-7,12,16-17,24-
    25H,2-5,8-11,13-14H2,1H3/
    t17-/m1/s1;
    VUQABPCUWUTWEU-QGZVFWFLSA-N    		 COc1ccc(cc1OC2CCCC2)C3=NO[C@H](C3)CC(=O)
    N(CCO)CCO; COc1ccc(cc1OC2CCCC2)C3=NO[C@@
    H](CC(=O)N(CCO)CCO)C3; COc1ccc(cc1OC2CCC
    C2)C3=NO[CH](CC(=O)N(CCO)CCO)C3; COc1ccc
    (cc1OC2CCCC2)C3=NOC(C3)CC(=O)N(CCO)CCO    		 2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide
    16826
    D09
    CHEMBL610181
    ZINC000034074108    		 1 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c1-9(
    11-5-3-4-6-12(11)21-2)7-1
    0-8-22-15-13(10)14(17)19-
    16(18)20-15/h3-8H,1-2H3,(
    H4,17,18,19,20)/b9-7+;
    JXICVPBZQSPDOK-VQHVLOKHSA-N    		 COc1ccccc1\C(C)=C\c2coc3nc(N)nc(N)c23; n
    1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C)N; CO
    c1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23; CC(=C
    c1coc2c1c(nc(n2)N)N)c3ccccc3OC; C/C(=C\c
    1coc2c1c(nc(n2)N)N)/c3ccccc3OC    		 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    16827
    D0A
    CHEMBL4217699    		 1 C17 H10 F4 N6 InChI=1S/C17H10F4N6/c18-1
    0-8-22-6-5-11(10)25-15-9-
    4-7-23-14(9)26-16(27-15)1
    2-2-1-3-13(24-12)17(19,20
    )21/h1-8H,(H2,22,23,25,26
    ,27);
    KNTWBIUWHSYQJE-UHFFFAOYSA-N    		 c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(
    F)F)n3)n4; c1cc(nc(c1)C(F)(F)F)c2nc3c(cc
    [nH]3)c(n2)Nc4ccncc4F; Fc1cnccc1Nc2nc(nc
    3[nH]ccc23)c4cccc(n4)C(F)(F)F    		 N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    16828
    D0B    		 2 C24 H33 N3 O4 InChI=1S/C24H33N3O4/c1-17
    -15-26(16-18(2)30-17)24(2
    8)11-13-27-12-10-21(25-27
    )19-8-9-22(29-3)23(14-19)
    31-20-6-4-5-7-20/h8-10,12
    ,14,17-18,20H,4-7,11,13,1
    5-16H2,1-3H3/t17-,18-/m1/
    s1;
    LHNCPVPBFABTSP-QZTJIDSGSA-N    		 CC1CN(CC(O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3
    )OC4CCCC4)OC; COc1ccc(cc1OC2CCCC2)c3ccn(
    CCC(=O)N4C[C@@H](C)O[C@H](C)C4)n3; C[C@@
    H]1CN(C[C@H](O1)C)C(=O)CCn2ccc(n2)c3ccc(
    c(c3)OC4CCCC4)OC; COc1ccc(cc1OC2CCCC2)c3
    ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3    		 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
    16829
    D0C
    CHEMBL1355710
    ZINC000000000290    		 0 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c10-7
    -3-1-6(2-4-7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m1/s1;
    NIGWMJHCCYYCSF-MRVPVSSYSA-N    		 c1cc(ccc1CC(C(=O)O)N)Cl; c1cc(ccc1C[C@H]
    (C(=O)O)N)Cl; N[C@H](Cc1ccc(Cl)cc1)C(O)=
    O; N[CH](Cc1ccc(Cl)cc1)C(O)=O; NC(Cc1ccc
    (cc1)Cl)C(=O)O    		 4-chloro-D-phenylalanine
    16830
    D0D    		 3 C22 H20 Cl N5 O2 S InChI=1S/C22H20ClN5O2S/c1
    -14(15-6-4-3-5-7-15)27-22
    -18-10-16(8-9-19(18)25-13
    -26-22)17-11-20(21(23)24-
    12-17)28-31(2,29)30/h3-14
    ,28H,1-2H3,(H,25,26,27)/t
    14-/m1/s1;
    LPJIZDSOUGHTNB-CQSZACIVSA-N    		 CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)
    Cl)NS(=O)(=O)C; C[CH](Nc1ncnc2ccc(cc12)c
    3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4; Clc
    1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3
    )ncnc2cc1; C[C@@H](Nc1ncnc2ccc(cc12)c3cn
    c(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4; C[C@H]
    (c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl
    )NS(=O)(=O)C    		 N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
    16831
    D0E    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-27
    -20-7-6-17(16-21(20)29-18
    -4-2-3-5-18)19-8-10-25(23
    -19)11-9-22(26)24-12-14-2
    8-15-13-24/h6-8,10,16,18H
    ,2-5,9,11-15H2,1H3;
    LZJDBIMGCFIYOI-UHFFFAOYSA-N    		 COc1ccc(cc1OC2CCCC2)c3ccn(n3)CCC(=O)N4CC
    OCC4; COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N
    4CCOCC4)n3    		 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
    16832
    D0F    		 2 C23 H32 N2 O4 InChI=1S/C23H32N2O4/c26-2
    1(14-13-17-8-3-1-4-9-17)2
    5-15-7-12-20(25)22(27)24-
    19(23(28)29)16-18-10-5-2-
    6-11-18/h2,5-6,10-11,17,1
    9-20H,1,3-4,7-9,12-16H2,(
    H,24,27)(H,28,29)/t19-,20
    -/m0/s1;
    FYUKGHZWIUVSTO-PMACEKPBSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CC
    CN2C(=O)CCC3CCCCC3; c1ccc(cc1)CC(C(=O)O)
    NC(=O)C2CCCN2C(=O)CCC3CCCCC3; OC(=O)[CH]
    (Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)CCC3CCCC
    C3; OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2C
    CCN2C(=O)CCC3CCCCC3    		 (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid;
    N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine
    16833
    D0G
    ZINC000004556937    		 2 C17 H34 O2 InChI=1S/C17H34O2/c1-3-16
    (2)14-12-10-8-6-4-5-7-9-1
    1-13-15-17(18)19/h16H,3-1
    5H2,1-2H3,(H,18,19)/t16-/
    m0/s1;
    FXUKWLSZZHVEJD-INIZCTEOSA-N    		 CCC(C)CCCCCCCCCCCCC(=O)O; CC[C@H](C)CCCC
    CCCCCCCCC(=O)O; CC[C@H](C)CCCCCCCCCCCCC(
    O)=O; C(CCCCCCCCCCC(C)CC)CC(O)=O; CC[CH]
    (C)CCCCCCCCCCCCC(O)=O    		 (14S)-14-methylhexadecanoic acid
    16834
    D0H
    CHEMBL3329291
    ZINC000144675530    		 1 C23 H25 N5 O2 InChI=1S/C23H25N5O2/c1-4-
    24-23(30)28-21-13-20(26-1
    7-9-5-7-15(2)11-17)19(14-
    25-21)22(29)27-18-10-6-8-
    16(3)12-18/h5-14H,4H2,1-3
    H3,(H,27,29)(H3,24,25,26,
    28,30);
    XQEFOQFUHGWPSD-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc
    3cccc(c3)C; CCNC(=O)Nc1cc(Nc2cccc(C)c2)c
    (cn1)C(=O)Nc3cccc(C)c3    		 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
    16835
    D0I    		 4 C18 H21 N O InChI=1S/C18H21NO/c20-15-
    18(17-9-5-2-6-10-17)11-12
    -19(14-18)13-16-7-3-1-4-8
    -16/h1-10,20H,11-15H2/t18
    -/m1/s1;
    SEKWWCPJXPJZKJ-GOSISDBHSA-N    		 c1ccc(cc1)CN2CC[C@@](C2)(CO)c3ccccc3; OC
    [C]1(CCN(Cc2ccccc2)C1)c3ccccc3; c1ccc(cc
    1)CN2CCC(C2)(CO)c3ccccc3; OC[C@]1(CCN(Cc
    2ccccc2)C1)c3ccccc3    		 [(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol
    16836
    D0J    		 2 C19 H36 N4 O5 InChI=1S/C19H36N4O5/c1-28
    -14-15-11-23(21-20-15)10-
    8-6-4-2-3-5-7-9-22-12-17(
    25)19(27)18(26)16(22)13-2
    4/h11,16-19,24-27H,2-10,1
    2-14H2,1H3/t16-,17+,18-,1
    9-/m1/s1;
    XGVWMUFCIMYWGD-FCGDIQPGSA-N    		 COCc1cn(nn1)CCCCCCCCCN2CC(C(C(C2CO)O)O)O
    ; COCc1cn(nn1)CCCCCCCCCN2C[C@@H]([C@H]([
    C@@H]([C@H]2CO)O)O)O; COCc1cn(CCCCCCCCCN
    2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1; COCc
    1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O
    )[C@H]2CO)nn1; C(N1CC(C(O)C(O)C1CO)O)CCC
    CCCCCn2cc(COC)nn2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
    16837
    D0K
    CHEMBL4581035    		 1 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-3-
    23-21(29)27-19-11-18(25-1
    4-6-8-16(30-2)9-7-14)17(1
    3-24-19)20(28)26-15-5-4-1
    0-22-12-15/h4-13H,3H2,1-2
    H3,(H,26,28)(H3,23,24,25,
    27,29);
    FSOAZMGZMXDGQX-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)Nc3cc
    c(cc3)OC; CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(
    cn1)C(=O)Nc3cccnc3    		 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
    16838
    D0L    		 12 C21 H32 N2 O3 InChI=1S/C21H32N2O3/c1-2-
    3-4-5-9-14-23-15-10-13-19
    (23)20(24)22-18(21(25)26)
    16-17-11-7-6-8-12-17/h6-8
    ,11-12,18-19H,2-5,9-10,13
    -16H2,1H3,(H,22,24)(H,25,
    26)/t18-,19-/m0/s1;
    UZXMNGCHFSENBI-OALUTQOASA-N    		 CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2
    )C(=O)O; CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](
    Cc2ccccc2)C(O)=O; CCCCCCCN1CCC[CH]1C(=O)
    N[CH](Cc2ccccc2)C(O)=O; CCCCCCCN1CCCC1C(
    =O)NC(Cc2ccccc2)C(=O)O    		 (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
    16839
    D0M
    CHEMBL14178
    ZINC000005023935    		 0 C5 H13 N InChI=1S/C5H13N/c1-3-5(6)
    4-2/h5H,3-4,6H2,1-2H3;
    PQPFFKCJENSZKL-UHFFFAOYSA-N    		 CCC(CC)N; NC(CC)CC; CCC(N)CC pentan-3-amine
    16840
    D0N    		 0 C12 H21 F O10 InChI=1S/C12H21FO10/c13-5
    -7(17)11(20)21-4(2-15)10(
    5)23-12-9(19)8(18)6(16)3(
    1-14)22-12/h3-12,14-20H,1
    -2H2/t3-,4-,5-,6-,7-,8+,9
    -,10-,11+,12-/m1/s1;
    VTFMBBVCESUVNC-MZIZBZDASA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2F)O)O)CO
    )O)O)O)O; C(C1C(C(C(C(O1)OC2C(OC(C(C2F)O
    )O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](F
    )[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[C
    H]1O; OC[C@H]1O[C@H](O[C@H]2[C@H](F)[C@@
    H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](
    O)[C@@H]1O    		 (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{S})-4-fluoranyl-2-(hydroxymethyl)-5,6-bis(oxidanyl)oxan- 3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    16841
    D0O
    CHEMBL4540985    		 1 C25 H42 O5 S InChI=1S/C25H42O5S/c1-16(
    5-10-23(26)27)20-8-9-21-1
    9-7-6-17-15-18(30-31(4,28
    )29)11-13-24(17,2)22(19)1
    2-14-25(20,21)3/h16-22H,5
    -15H2,1-4H3,(H,26,27)/t16
    -,17-,18-,19+,20-,21+,22+
    ,24+,25-/m1/s1;
    QKDRPUDDQCLYDP-ULCLHEGSSA-N    		 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[
    C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)
    O[S](C)(=O)=O; C[CH](CCC(O)=O)[CH]1CC[CH
    ]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]1
    2C)O[S](C)(=O)=O; C[C@H](CCC(=O)O)[C@H]1
    CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C
    @@]3(CC[C@H](C4)OS(=O)(=O)C)C)C; CC(CCC(
    =O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)
    (=O)C)C)C    		 (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    16842
    D0P    		 1 C14 H11 F2 N O2 S InChI=1S/C14H11F2NO2S/c15
    -9-2-3-10(11(16)6-9)8-1-4
    -13(18)12(5-8)17-14(19)7-
    20/h1-6,18,20H,7H2,(H,17,
    19);
    LYFMUHLLGBRDOD-UHFFFAOYSA-N    		 c1cc(c(cc1c2ccc(cc2F)F)NC(=O)CS)O; c2(cc
    c(c1ccc(c(NC(CS)=O)c1)O)c(c2)F)F; Oc1ccc
    (cc1NC(=O)CS)c2ccc(F)cc2F    		 N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide
    16843
    D0Q
    ZINC000000391256    		 6 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7-
    2-3-11-9(4-7)8(6-14-11)5-
    10(13)12(15)16/h2-4,6,10,
    14H,5,13H2,1H3,(H,15,16)/
    t10-/m0/s1;
    HUNCSWANZMJLPM-JTQLQIEISA-N    		 Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N; C
    c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N; Cc1ccc2
    [nH]cc(C[C@H](N)C(O)=O)c2c1; Cc1ccc2[nH]
    cc(C[CH](N)C(O)=O)c2c1    		 5-methyl-L-tryptophan
    16844
    D0R
    CHEMBL3544848
    ZINC000072131153    		 1 C32 H45 N5 O3 S InChI=1S/C32H45N5O3S/c1-2
    1(2)29(36-32(40)37(5)19-2
    6-20-41-31(35-26)22(3)4)3
    0(39)34-25(16-23-12-8-6-9
    -13-23)18-28(38)27(33)17-
    24-14-10-7-11-15-24/h6-15
    ,20-22,25,27-29,38H,16-19
    ,33H2,1-5H3,(H,34,39)(H,3
    6,40)/t25-,27-,28-,29-/m0
    /s1;
    IQKWCORIMSRQGZ-AMEOFWRWSA-N    		 O=C(NC(Cc1ccccc1)CC(O)C(N)Cc2ccccc2)C(NC
    (=O)N(Cc3nc(sc3)C(C)C)C)C(C)C; CC(C)[CH]
    (NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[
    CH](O)[CH](N)Cc2ccccc2)Cc3ccccc3; CC(C)[
    C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@
    H](C[C@H](O)[C@@H](N)Cc2ccccc2)Cc3ccccc3
    ; CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)
    C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3
    ccccc3)N)O; CC(C)c1nc(cs1)CN(C)C(=O)NC(C
    (C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)N)
    O    		 N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide;
    desthiazolylmethyloxycarbonyl ritonavir
    16845
    D0S
    CHEMBL4210359    		 4 C26 H31 N7 O2 S InChI=1S/C26H31N7O2S/c1-4
    -31(5-2)17(3)13-27-26(35)
    18-11-22(29-24(12-18)32-1
    5-19(34)16-32)20-14-28-33
    -9-8-21(30-25(20)33)23-7-
    6-10-36-23/h6-12,14,17,19
    ,34H,4-5,13,15-16H2,1-3H3
    ,(H,27,35)/t17-/m0/s1;
    OFBABNCAYHDFSH-KRWDZBQOSA-N    		 c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N
    (CC)CC)=O)c2)cn3)n4)cccs5; CCN(CC)[C@@H]
    (C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sc
    cc4)N5CC(O)C5; CCN(CC)C(C)CNC(=O)c1cc(nc
    (c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5; CC
    N(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(
    nc23)c4sccc4)N5CC(O)C5; CCN(CC)[C@@H](C)
    CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(c
    c4)c5cccs5    		 N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
    16846
    D0T
    ZINC000098208779    		 4 C29 H30 N2 O7 InChI=1S/C29H30N2O7/c1-31
    (16-20-9-5-6-10-23(20)28(
    34)30-15-19-7-3-2-4-8-19)
    17-21-11-13-24-27(26(21)2
    9(35)36)37-18-22(38-24)12
    -14-25(32)33/h2-11,13,22H
    ,12,14-18H2,1H3,(H,30,34)
    (H,32,33)(H,35,36)/t22-/m
    0/s1;
    RDFKANMJCXGBBA-QFIPXVFZSA-N    		 O=C(NCc1ccccc1)c2ccccc2CN(C)Cc4ccc3OC(CO
    c3c4C(=O)O)CCC(=O)O; CN(Cc1ccccc1C(=O)NC
    c2ccccc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O
    )=O; CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4
    c(c3C(=O)O)OCC(O4)CCC(=O)O; CN(Cc1ccccc1
    C(=O)NCc2ccccc2)Cc3ccc4O[C@@H](CCC(O)=O)
    COc4c3C(O)=O; CN(Cc1ccccc1C(=O)NCc2ccccc
    2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O    		 (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    16847
    D0U
    ZINC000031771101    		 1 C7 H7 N O2 S InChI=1S/C7H7NO2S/c8-4-1-
    2-5(7(9)10)6(11)3-4/h1-3,
    11H,8H2,(H,9,10);
    QTXSDPJOPCWEME-UHFFFAOYSA-N    		 c1cc(c(cc1N)S)C(=O)O; Nc1ccc(C(O)=O)c(S)
    c1    		 4-azanyl-2-sulfanyl-benzoic acid
    16848
    D0V    		 4 C26 H19 Cl F N3 O2 S2 InChI=1S/C26H19ClFN3O2S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(32)14-26(31-25(24)33
    ,16-12-13-34-15-16)22-6-3
    -7-23(30-22)29-18-10-8-17
    (28)9-11-18/h1-13,15,32H,
    14H2,(H,29,30)(H,31,33)/t
    26-/m1/s1;
    DWLKRUDKKCFGMS-AREMUKBSSA-N    		 c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c
    4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccc
    cc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Nc5c
    cc(F)cc5)n4; c1ccc(c(c1)SC2=C(CC(NC2=O)(
    c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1
    =C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4c
    ccc(Nc5ccc(F)cc5)n4; C=1(C(=O)NC(CC=1O)(
    c2ccsc2)c3cccc(n3)Nc4ccc(cc4)F)Sc5ccccc5
    Cl    		 (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
    16849
    D0W
    CHEMBL4462603    		 4 C25 H33 N3 O10 InChI=1S/C25H33N3O10/c1-1
    4(29)27-18(11-20(31)32)21
    (33)26-13-16(22(34)35)12-
    25(8-2-3-9-25)24(38)28-19
    (23(36)37)10-15-4-6-17(30
    )7-5-15/h4-7,16,18-19,30H
    ,2-3,8-13H2,1H3,(H,26,33)
    (H,27,29)(H,28,38)(H,31,3
    2)(H,34,35)(H,36,37)/t16-
    ,18-,19-/m0/s1;
    ZQIWHIVXBQEYTN-WDSOQIARSA-N    		 CC(=O)NC(CC(=O)O)C(=O)NCC(CC1(CCCC1)C(=O
    )NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O; CC(=O)N[
    C@@H](CC(O)=O)C(=O)NC[C@H](CC1(CCCC1)C(=
    O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O; CC
    (=O)N[C@@H](CC(=O)O)C(=O)NC[C@H](CC1(CCC
    C1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O
    )O; CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(
    CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O
    )=O    		 Sampatrilat-Asp
    16850
    D0X    		 1 C16 H22 Cl2 N3 P Ru InChI=1S/C10H10.C6H12N3P.
    2ClH.Ru/c1-8(2)10-6-4-9(3
    )5-7-10;1-7-2-9-3-8(1)5-1
    0(4-7)6-9;;;/h8H,1-3H3;1-
    6H2;2*1H;/q;;;;+1/p-1;
    HCFRVYRXZWDWIV-UHFFFAOYSA-M    		 CC(C)C12=C3[Ru]1456(C2=C4C5(=C63)C)([P]7
    8CN9CN(C7)CN(C9)C8)(Cl)Cl; CC(C)C1=CC=C(
    C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4    		 [Ru(eta(6)-p-cymene)Cl-2(pta)
    16851
    D0Y
    CHEMBL5177632    		 4 C27 H19 Cl F N O3 S2 InChI=1S/C27H19ClFNO3S2/c
    28-22-6-1-2-7-24(22)35-25
    -23(31)15-27(33-26(25)32,
    18-12-13-34-16-18)17-4-3-
    5-21(14-17)30-20-10-8-19(
    29)9-11-20/h1-14,16,30-31
    H,15H2/t27-/m1/s1;
    QPBCHTHNMVCMPG-HHHXNRCGSA-N    		 OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)
    c4cccc(Nc5ccc(F)cc5)c4; C=1(C(=O)OC(CC=1
    O)(c3cc(Nc2ccc(cc2)F)ccc3)c4ccsc4)Sc5ccc
    cc5Cl; c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3
    cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl; c1ccc
    (c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)Nc4ccc(c
    c4)F)c5ccsc5)O)Cl; OC1=C(Sc2ccccc2Cl)C(=
    O)O[C@@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5
    )c4    		 (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
    16852
    D0Z
    CHEMBL42583
    ZINC000003914644    		 4 C26 H40 N4 O9 S InChI=1S/C26H40N4O9S/c1-4
    0(38,39)30-20(6-2-5-13-27
    )22(32)28-16-18(23(33)34)
    15-26(11-3-4-12-26)25(37)
    29-21(24(35)36)14-17-7-9-
    19(31)10-8-17/h7-10,18,20
    -21,30-31H,2-6,11-16,27H2
    ,1H3,(H,28,32)(H,29,37)(H
    ,33,34)(H,35,36)/t18-,20-
    ,21-/m0/s1;
    LPUDGHQMOAHMMF-JBACZVJFSA-N    		 CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(
    =O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O; CS(=O)
    (=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1
    )C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)O
    ; C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC
    1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C
    (O)=O; C[S](=O)(=O)N[C@@H](CCCCN)C(=O)NC
    [C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc
    2)C(O)=O)C(O)=O    		 Sampatrilat
    16853
    D10
    CHEMBL134537
    ZINC000001648227    		 0 C10 H22 InChI=1S/C10H22/c1-3-5-7-
    9-10-8-6-4-2/h3-10H2,1-2H
    3;
    DIOQZVSQGTUSAI-UHFFFAOYSA-N    		 CCCCCCCCCC; C(CCCCCCCC)C DECANE
    16854
    D11
    DB02482
    ZINC000001574932    		 0 C4 H10 N O6 P InChI=1S/C4H10NO6P/c1-2(3
    (5)4(6)7)11-12(8,9)10/h2-
    3H,5H2,1H3,(H,6,7)(H2,8,9
    ,10)/t2-,3+/m0/s1;
    USRGIUJOYOXOQJ-STHAYSLISA-N    		 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; O=P(O)
    (O)OC(C(N)C(=O)O)C; C[C@H](O[P](O)(O)=O)
    [C@@H](N)C(O)=O; CC(C(C(=O)O)N)OP(=O)(O)
    O; C[C@@H]([C@H](C(=O)O)N)OP(=O)(O)O    		 D-PHOSPHOTHREONINE;
    O-PHOSPHONO-D-THREONINE
    16855
    D12
    CHEMBL30959
    ZINC000001531085    		 1 C12 H26 InChI=1S/C12H26/c1-3-5-7-
    9-11-12-10-8-6-4-2/h3-12H
    2,1-2H3;
    SNRUBQQJIBEYMU-UHFFFAOYSA-N    		 C(CCCCCCCC)CCC; CCCCCCCCCCCC DODECANE
    16856
    D13
    DB07607
    ZINC000002386760    		 0 C21 H16 I N3 O S InChI=1S/C21H16IN3OS/c1-2
    7(26)18-7-5-15(6-8-18)21-
    24-19(14-9-11-23-12-10-14
    )20(25-21)16-3-2-4-17(22)
    13-16/h2-13H,1H3,(H,24,25
    )/t27-/m1/s1;
    RXDZANYWRNIAOR-HHHXNRCGSA-N    		 CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4
    cccc(c4)I; C[S@@](=O)c1ccc(cc1)c2[nH]c(c
    3cccc(I)c3)c(n2)c4ccncc4; C[S@@](=O)c1cc
    c(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I;
    C[S](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c
    (n2)c4ccncc4; Ic4cccc(c2c(nc(c1ccc(S(=O)
    C)cc1)n2)c3ccncc3)c4    		 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE
    16857
    D14
    CHEMBL593603
    ZINC000049756541    		 1 C26 H29 Cl N6 O3 S InChI=1S/C26H29ClN6O3S/c1
    -32(2)26(36)15-5-7-18(29-
    23(34)20-9-14-4-6-17(27)8
    -16(14)11-28-20)19(10-15)
    30-24(35)25-31-21-12-33(3
    )13-22(21)37-25/h4,6,8-9,
    11,15,18-19H,5,7,10,12-13
    H2,1-3H3,(H,29,34)(H,30,3
    5)/t15-,18-,19+/m0/s1;
    GZCKMZURFJCTJE-ZYSHUDEJSA-N    		 C[N@@]1Cc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC
    [C@@H]3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C
    )C)C1; CN1Cc2sc(nc2C1)C(=O)N[CH]3C[CH](C
    C[CH]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)
    C; CN1Cc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4
    cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1; CN1Cc2sc
    (nc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=
    O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C; Clc2ccc
    1cc(ncc1c2)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(
    =O)c3nc4c(s3)CN(C4)C    		 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide
    16858
    D15
    DB07608
    ZINC000053683107    		 9 C24 H22 Cl N5 O2 InChI=1S/C24H22ClN5O2/c25
    -17-8-4-7-16(13-17)19(11-
    12-26)24(32)27-18-9-10-21
    -20(14-18)22(30-29-21)28-
    23(31)15-5-2-1-3-6-15/h1-
    10,13-14,19H,11-12,26H2,(
    H,27,32)(H2,28,29,30,31)/
    t19-/m0/s1;
    JDGOPNUGILVNJZ-IBGZPJMESA-N    		 c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)
    [C@@H](CCN)c4cccc(c4)Cl; NCC[C@H](C(=O)N
    c1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c4cccc(
    Cl)c4; Clc1cccc(c1)C(C(=O)Nc2cc3c(cc2)nn
    c3NC(=O)c4ccccc4)CCN; c1ccc(cc1)C(=O)Nc2
    c3cc(ccc3[nH]n2)NC(=O)C(CCN)c4cccc(c4)Cl
    ; NCC[CH](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccc
    cc3)c2c1)c4cccc(Cl)c4    		 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
    16859
    D16
    CHEMBL225071
    DB00293
    ZINC000003832372    		 63 C21 H22 N4 O6 S InChI=1S/C21H22N4O6S/c1-1
    1-22-14-4-3-12(9-13(14)19
    (28)23-11)10-25(2)17-7-6-
    16(32-17)20(29)24-15(21(3
    0)31)5-8-18(26)27/h3-4,6-
    7,9,15H,5,8,10H2,1-2H3,(H
    ,24,29)(H,26,27)(H,30,31)
    (H,22,23,28)/t15-/m0/s1;
    IVTVGDXNLFLDRM-HNNXBMFYSA-N    		 O=C(c3sc(N(C)Cc2ccc1NC(=NC(=O)c1c2)C)cc3
    )NC(C(=O)O)CCC(=O)O; CN(Cc1ccc2NC(=NC(=O
    )c2c1)C)c3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O
    )=O; CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3
    )C(=O)N[C@@H](CCC(=O)O)C(=O)O; CN(Cc1ccc
    2NC(=NC(=O)c2c1)C)c3sc(cc3)C(=O)N[C@@H](
    CCC(O)=O)C(O)=O; CC1=NC(=O)c2cc(ccc2N1)C
    N(C)c3ccc(s3)C(=O)NC(CCC(=O)O)C(=O)O    		 TOMUDEX;
    ZD1694;
    Raltitrexed
    16860
    D17
    ZINC000058661048    		 1 C23 H21 N3 O6 S2 InChI=1S/C23H21N3O6S2/c27
    -19(28)9-8-17(22(31)32)25
    -20(29)15-3-1-2-14(10-15)
    12-24-16-6-4-13(5-7-16)11
    -18-21(30)26-23(33)34-18/
    h1-7,10-11,17,24H,8-9,12H
    2,(H,25,29)(H,27,28)(H,31
    ,32)(H,26,30,33)/b18-11-/
    t17-/m0/s1;
    ISIOCNFLEMFKTN-PBXDPIQXSA-N    		 O=C1C(\SC(=S)N1)=C\c3ccc(NCc2cc(C(=O)NC(
    C(=O)O)CCC(=O)O)ccc2)cc3; c1cc(cc(c1)C(=
    O)NC(CCC(=O)O)C(=O)O)CNc2ccc(cc2)C=C3C(=
    O)NC(=S)S3; OC(=O)CC[C@H](NC(=O)c1cccc(C
    Nc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O;
    c1cc(cc(c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)
    CNc2ccc(cc2)\C=C/3\C(=O)NC(=S)S3; OC(=O)
    CC[CH](NC(=O)c1cccc(CNc2ccc(cc2)C=C3SC(=
    S)NC3=O)c1)C(O)=O    		 N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutamic acid
    16861
    D18
    ZINC000019329252    		 0 C24 H32 N4 O InChI=1S/C24H32N4O/c1-15(
    2)27-23(25)19-9-5-17(6-10
    -19)21-13-14-22(29-21)18-
    7-11-20(12-8-18)24(26)28-
    16(3)4/h5-16,23-24,27-28H
    ,25-26H2,1-4H3/t23-,24+;
    MLUJKSDBDBJFEG-PSWAGMNNSA-N    		 CC(C)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc
    3)[CH](N)NC(C)C; CC(C)NC(c1ccc(cc1)c2ccc
    (o2)c3ccc(cc3)C(N)NC(C)C)N; CC(C)N[C@H](
    N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@H](N)N
    C(C)C; o1c(ccc1c2ccc(cc2)C(N)NC(C)C)c3cc
    c(cc3)C(N)NC(C)C    		 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN;
    FURAMIDINE DERIVATIVE
    16862
    D19
    ZINC000019329485    		 0 C24 H28 N4 O InChI=1S/C24H28N4O/c25-23
    (27-19-9-10-19)17-5-1-15(
    2-6-17)21-13-14-22(29-21)
    16-3-7-18(8-4-16)24(26)28
    -20-11-12-20/h1-8,13-14,1
    9-20,23-24,27-28H,9-12,25
    -26H2/t23-,24+;
    YKBBTHHMEIPZMC-PSWAGMNNSA-N    		 N[CH](NC1CC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc
    4)[CH](N)NC5CC5; o1c(ccc1c2ccc(cc2)C(N)N
    C3CC3)c4ccc(cc4)C(N)NC5CC5; N[C@@H](NC1C
    C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)
    NC5CC5; c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)
    NC4CC4)C(N)NC5CC5    		 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN;
    FURAMIDINE DERIVATIVE
    16863
    D1A
    ZINC000095920524    		 1 C18 H17 N7 O3 InChI=1S/C18H17N7O3/c1-10
    (23-24-18(19)20)11-5-7-13
    (8-6-11)21-17(26)14-9-12-
    3-2-4-15(25(27)28)16(12)2
    2-14/h2-9,22H,1H3,(H,21,2
    6)(H4,19,20,24)/b23-10+;
    ZKHRFTLMLVMQMS-AUEPDCJTSA-N    		 CC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3c(cccc3
    [N+]([O-])=O)c2)cc1; CC(=NNC(=N)N)c1ccc(
    cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
    ; [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc
    (\C(=N\NC(=[N@H])N)C)cc3; CC(=N\NC(N)=N)
    /c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O
    )c2)cc1; [H]/N=C(\N)/N/N=C(\C)/c1ccc(cc1
    )NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]    		 N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
    16864
    D1B
    CHEMBL1232046
    ZINC000005974203    		 0 C19 H16 N6 S InChI=1S/C19H16N6S/c20-17
    (21)11-3-1-10(2-4-11)15-7
    -8-16(26-15)19-24-13-6-5-
    12(18(22)23)9-14(13)25-19
    /h1-9H,(H3,20,21)(H3,22,2
    3)(H,24,25);
    MSQVFIHMHRAMOC-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4
    n3)C(N)=N; [H]N=C(c1ccc2c(c1)[nH]c(n2)c3
    ccc(s3)c4ccc(cc4)C(=N)N)N; n2c1c(cc(C(=[
    N@H])N)cc1)nc2c3sc(cc3)c4ccc(C(=[N@H])N)
    cc4; [H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(
    s3)c4ccc(cc4)C(=N)N)\N    		 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE
    16865
    D1C
    ZINC000095920769    		 1 C16 H19 F3 N4 O4 S2 InChI=1S/C16H19F3N4O4S2/c
    17-14-7-16(19)15(18)6-11(
    14)5-12(20)9-23-29(26,27)
    22-8-10-1-3-13(4-2-10)28(
    21,24)25/h1-4,6-7,12,22-2
    3H,5,8-9,20H2,(H2,21,24,2
    5)/t12-/m1/s1;
    DJEOZKIXGQHLQG-GFCCVEGCSA-N    		 N[CH](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O
    )=O)Cc2cc(F)c(F)cc2F; c1cc(ccc1CNS(=O)(=
    O)NC[C@@H](Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N
    ; c1cc(ccc1CNS(=O)(=O)NCC(Cc2cc(c(cc2F)F
    )F)N)S(=O)(=O)N; N[C@@H](CN[S](=O)(=O)NC
    c1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F;
    O=S(=O)(N)c1ccc(cc1)CNS(=O)(=O)NCC(N)Cc
    2cc(F)c(F)cc2F    		 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide
    16866
    D1D
    DB02693
    ZINC000000895503    		 0 C4 H8 O2 S2 InChI=1S/C4H8O2S2/c5-3-1-
    7-8-2-4(3)6/h3-6H,1-2H2/t
    3-,4-/m1/s1;
    YPGMOWHXEQDBBV-QWWZWVQMSA-N    		 O[C@@H]1CSSC[C@H]1O; O[CH]1CSSC[CH]1O; O
    C1CSSCC1O; C1C(C(CSS1)O)O; C1[C@H]([C@@H
    ](CSS1)O)O    		 (4S,5S)-1,2-DITHIANE-4,5-DIOL
    16867
    D1E    		 2 C26 H28 F2 N4 O2 InChI=1S/C26H28F2N4O2/c1-
    5-26(15-8-6-7-14(9-15)20-
    17(27)12-29-13-19(20)34-4
    )16-11-30-32-24(16)31-22-
    21(26)18(33)10-25(2,3)23(
    22)28/h6-9,11-13,18,23,33
    H,5,10H2,1-4H3,(H2,30,31,
    32)/t18-,23+,26+/m1/s1;
    GJDJJBSZMSTRQF-LZECLLPCSA-N    		 CCC1(c2c[nH]nc2NC3=C1C(CC(C3F)(C)C)O)c4c
    ccc(c4)c5c(cncc5F)OC; Fc1cncc(OC)c1c1ccc
    c(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O
    )C=21; CCC1(c2c[nH]nc2NC3=C1[C@@H](CC([C
    @H]3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC; CC
    [C]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4N
    C5=C1[CH](O)CC(C)(C)[CH]5F; CC[C@]1(c2cc
    cc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[C@H
    ](O)CC(C)(C)[C@H]5F    		 (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
    16868
    D1F
    CHEMBL2041077
    ZINC000084738787    		 1 C17 H24 N2 O7 InChI=1S/C17H24N2O7/c1-2-
    3-4-5-6-7-10-8-19(17(25)1
    8-15(10)24)16-14(23)13(22
    )12(21)11(9-20)26-16/h8,1
    1-14,16,20-23H,2-5,9H2,1H
    3,(H,18,24,25)/t11-,12-,1
    3+,14-,16-/m1/s1;
    ZIAKFTYLGUACKB-XYFZXANASA-N    		 CCCCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2O)C(=O)NC1=O; CCCCCC#CC1=CN(C(=O)
    NC1=O)C2C(C(C(C(O2)CO)O)O)O; CCCCCC#CC1=
    CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H](
    [C@H](O2)CO)O)O)O; CCCCCC#CC1=CN([C@@H]2
    O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)
    NC1=O; O=C1NC(=O)N(C=C1C#CCCCCC)C2OC(C(O
    )C(O)C2O)CO    		 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
    16869
    D1G
    CHEMBL360998
    DB07609
    ZINC000013607151    		 4 C12 H14 N2 O InChI=1S/C12H14N2O/c1-14(
    2)9-11-5-6-12(15-11)10-4-
    3-7-13-8-10/h3-8H,9H2,1-2
    H3;
    PJHSLLRNPASXIS-UHFFFAOYSA-N    		 CN(C)Cc1oc(cc1)c2cccnc2; n2cccc(c1oc(cc1
    )CN(C)C)c2; CN(C)Cc1ccc(o1)c2cccnc2    		 N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
    16870
    D1H
    CHEMBL1232048
    ZINC000001090002    		 2 C16 H18 N8 O4 InChI=1S/C16H18N8O4/c1-19
    -7-17-11-9(19)13(25)23(15
    (27)21(11)3)5-6-24-14(26)
    10-12(18-8-20(10)2)22(4)1
    6(24)28/h7-8H,5-6H2,1-4H3;
    DHOOHIKQTUGDOW-UHFFFAOYSA-N    		 Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(nc
    n4C)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCN3C(=O
    )N(C)c4ncn(C)c4C3=O)C(=O)c12; O=C2c1n(cn
    c1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C
    )C    		 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
    1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
    16871
    D1I
    CHEMBL2041080
    ZINC000084671505    		 1 C17 H24 N2 O7 InChI=1S/C17H24N2O7/c1-2-
    3-4-5-10-6-9-7-19(17(24)1
    8-15(9)25-10)16-14(23)13(
    22)12(21)11(8-20)26-16/h6
    -7,11-14,16,20-23H,2-5,8H
    2,1H3/t11-,12-,13+,14-,16
    -/m1/s1;
    OPBPIQMYHFDOAO-XYFZXANASA-N    		 CCCCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]3O)C(=O)N=C2O1; CCCCCC1=CC
    2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([C@@
    H]([C@H](O3)CO)O)O)O; CCCCCC1=CC2=CN([CH
    ]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(=O)N=C
    2O1; CCCCCC1=CC2=CN(C(=O)N=C2O1)C3C(C(C(
    C(O3)CO)O)O)O; O=C1N=C3OC(=CC3=CN1C2OC(C
    (O)C(O)C2O)CO)CCCCC    		 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one
    16872
    D1J
    CHEMBL2041076
    ZINC000084671502    		 1 C15 H20 N2 O7 InChI=1S/C15H20N2O7/c1-2-
    3-4-5-8-6-17(15(23)16-13(
    8)22)14-12(21)11(20)10(19
    )9(7-18)24-14/h6,9-12,14,
    18-21H,2-3,7H2,1H3,(H,16,
    22,23)/t9-,10-,11+,12-,14
    -/m1/s1;
    XHEMRIMZCOFGEX-YGEZULPYSA-N    		 CCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)
    [CH]2O)C(=O)NC1=O; O=C1NC(=O)N(C=C1C#CCC
    C)C2OC(C(O)C(O)C2O)CO; CCCC#CC1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O)O)O; CCCC#CC1=CN([C@@H]2O[C@H](CO)
    [C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O; CCC
    C#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)
    O    		 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
    16873
    D1K
    CHEMBL2041079
    ZINC000084671504    		 1 C15 H20 N2 O7 InChI=1S/C15H20N2O7/c1-2-
    3-8-4-7-5-17(15(22)16-13(
    7)23-8)14-12(21)11(20)10(
    19)9(6-18)24-14/h4-5,9-12
    ,14,18-21H,2-3,6H2,1H3/t9
    -,10-,11+,12-,14-/m1/s1;
    XKVQKUGUMPARLW-YGEZULPYSA-N    		 CCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]3O)C(=O)N=C2O1; CCCC1=CC2=CN
    ([CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(=O
    )N=C2O1; O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O
    )C2O)CO)CCC; CCCC1=CC2=CN(C(=O)N=C2O1)C3
    C(C(C(C(O3)CO)O)O)O; CCCC1=CC2=CN(C(=O)N
    =C2O1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3
    )CO)O)O)O    		 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one
    16874
    D1L
    DB03781
    ZINC000005211621    		 4 C15 H12 Cl2 O4 InChI=1S/C15H12Cl2O4/c1-9
    (15(18)19)20-11-3-5-12(6-
    4-11)21-14-7-2-10(16)8-13
    (14)17/h2-9H,1H3,(H,18,19
    )/t9-/m1/s1;
    OOLBCHYXZDXLDS-SECBINFHSA-N    		 C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl
    ; C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O
    )=O; CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)C
    l; C[CH](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)
    =O; Clc2cc(Cl)ccc2Oc1ccc(OC(C(=O)O)C)cc1    		 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID
    16875
    D1M
    CHEMBL2041078
    ZINC000084671503    		 1 C12 H14 N2 O7 InChI=1S/C12H14N2O7/c1-2-
    5-3-14(12(20)13-10(5)19)1
    1-9(18)8(17)7(16)6(4-15)2
    1-11/h1,3,6-9,11,15-18H,4
    H2,(H,13,19,20)/t6-,7-,8+
    ,9-,11-/m1/s1;
    DSYJZEAWLKMMLW-ZBGLXGBJSA-N    		 C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O; O=C1NC(=O)N(C=C
    1C#C)C2OC(C(O)C(O)C2O)CO; C#CC1=CN(C(=O)
    NC1=O)C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH
    ]([CH](O)[CH](O)[CH]1O)N2C=C(C#C)C(=O)NC
    2=O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@
    @H]1O)N2C=C(C#C)C(=O)NC2=O    		 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione;
    5-ethynyl-1-(beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    5-ethynyl-1-(D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    5-ethynyl-1-(glucosyl)pyrimidine-2,4(1H,3H)-dione
    16876
    D1N
    CHEMBL204543
    DB07610
    ZINC000000407059    		 1 C10 H8 O2 InChI=1S/C10H8O2/c11-9-6-
    5-7-3-1-2-4-8(7)10(9)12/h
    1-6,11-12H;
    NXPPAOGUKPJVDI-UHFFFAOYSA-N    		 Oc1ccc2ccccc2c1O; Oc1c2c(ccc1O)cccc2; c1
    ccc2c(c1)ccc(c2O)O    		 NAPHTHALENE-1,2-DIOL;
    1,2-DIHYDROXYNAPHTHALENE
    16877
    D1O    		 5 C6 H14 O8 Rh2 InChI=1S/3C2H4O2.2H2O.2Rh
    /c3*1-2(3)4;;;;/h3*2H,1H3
    ;2*1H2;;/q3*-2;;;2*+4/p-2;
    WOIABTFBXKXYRQ-UHFFFAOYSA-L    		 CC1O[Rh]23(OC(O[Rh]2(O1)(OC(O3)C)O)C)O;
    C[CH]1O[Rh]23(O)O[CH](C)O[Rh]2(O)(O1)O[C
    H](C)O3; C[C@H]1O[Rh]23(O)O[C@@H](C)O[Rh
    ]2(O)(O1)O[C@H](C)O3    		 tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II)
    16878
    D1P    		 0 C5 H11 O7 P InChI=1/C5H11O7P/c6-3-1-5
    (7)12-4(3)2-11-13(8,9)10/
    h3-7H,1-2H2,(H2,8,9,10)/t
    3-,4+,5-/m0/s1/f/h8-9H;
    KKZFLSZAWCYPOC-RKYSHWLBDZ    		 O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P
    (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)(
    O)O)O; C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(
    O)O)O; O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(
    O)=O)O1    		 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE;
    ABASIC DEOXYRIBOSE
    16879
    D1Q
    CHEMBL1923888
    ZINC000043200606    		 1 C26 H27 Cl N4 O4 S InChI=1S/C26H27ClN4O4S/c1
    -15(2)31-12-11-20-22(14-3
    1)36-25(30-20)24(33)29-21
    -13-17(26(34)35)4-3-16(21
    )5-10-23(32)28-19-8-6-18(
    27)7-9-19/h3-4,6-9,13,15H
    ,5,10-12,14H2,1-2H3,(H,28
    ,32)(H,29,33)(H,34,35);
    FQNIFNHOEQFSHE-UHFFFAOYSA-N    		 CC(C)[N@@]1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CC
    C(=O)Nc4ccc(cc4)Cl)C(=O)O)C1; Clc1ccc(cc
    1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s
    3)CN(CC4)C(C)C; CC(C)N1CCc2c(sc(n2)C(=O)
    Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1
    ; CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC
    (=O)Nc4ccc(Cl)cc4)C(O)=O    		 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
    16880
    D1R
    ZINC000013844995    		 7 C32 H40 N4 O4 S InChI=1S/C32H40N4O4S/c1-3
    5-20-22-36(23-21-35)32(38
    )34-30(25-27-13-7-3-8-14-
    27)31(37)33-28(18-17-26-1
    1-5-2-6-12-26)19-24-41(39
    ,40)29-15-9-4-10-16-29/h2
    -16,28,30H,17-25H2,1H3,(H
    ,33,37)(H,34,38)/t28-,30-
    /m0/s1;
    VZSXPUDQSLKVIR-JDXGNMNLSA-N    		 CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc
    3ccccc3)CCS(=O)(=O)c4ccccc4; CN1CCN(CC1)
    C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3
    ccccc3)CCS(=O)(=O)c4ccccc4; CN1CCN(CC1)C
    (=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3c
    cccc3)CC[S](=O)(=O)c4ccccc4; O=C(N1CCN(C
    )CC1)NC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3
    ccccc3)Cc4ccccc4; CN1CCN(CC1)C(=O)N[CH](
    Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O
    )(=O)c4ccccc4    		 NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE
    16881
    D1S
    CHEMBL124840
    ZINC000150342837    		 1 C33 H50 N4 O8 InChI=1S/C33H50N4O8/c1-19
    -15-23-28(35-13-10-14-37(
    5)6)25(38)18-24(30(23)40)
    36-32(41)20(2)11-9-12-26(
    43-7)31(45-33(34)42)22(4)
    17-21(3)29(39)27(16-19)44
    -8/h9,11-12,17-19,21,26-2
    7,29,31,35,39H,10,13-16H2
    ,1-8H3,(H2,34,42)(H,36,41
    )/b12-9-,20-11+,22-17+/t1
    9-,21+,26+,27+,29-,31+/m1
    /s1;
    UNPSMUMJWYZQHC-CYVBNFEDSA-N    		 CO[C@H]1C[C@H](C)CC2=C(NCCCN(C)C)C(=O)C=
    C(NC(=O)C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O
    )C(=C/[C@H](C)[C@H]1O)/C)\C)C2=O; O=C1C(
    NCCCN(C)C)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(O
    C)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
    ; CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=
    O)C(=C(C1)C2=O)NCCCN(C)C)C)OC)OC(=O)N)C)
    C)O)OC; C[C@H]1C[C@@H]([C@@H]([C@H](/C=C
    (/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)
    C(=C(C1)C2=O)NCCCN(C)C)/C)OC)OC(=O)N)\C)
    C)O)OC; CO[CH]1C[CH](C)CC2=C(NCCCN(C)C)C
    (=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=
    O)C(=C[CH](C)[CH]1O)C)C)C2=O    		 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
    16882
    D1T
    DB07611
    ZINC000016052462    		 9 C10 H22 S InChI=1S/C10H22S/c1-2-3-4
    -5-6-7-8-9-10-11/h11H,2-1
    0H2,1H3;
    VTXVGVNLYGSIAR-UHFFFAOYSA-N    		 CCCCCCCCCCS; SCCCCCCCCCC DECANE-1-THIOL
    16883
    D1U
    ZINC000064744336    		 1 C20 H23 F3 N4 O2 S InChI=1S/C20H23F3N4O2S/c1
    -19(2)9-14-16(15(28)10-19
    )17(20(21,22)23)26-27(14)
    11-4-5-12(18(24)29)13(8-1
    1)25-6-7-30-3/h4-5,8,25H,
    6-7,9-10H2,1-3H3,(H2,24,2
    9);
    ISQWIAFSRBRSHC-UHFFFAOYSA-N    		 CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C
    )Cc23)C(F)(F)F; CC1(Cc2c(c(nn2c3ccc(c(c3
    )NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C; FC(F)(
    F)c2nn(c1c2C(=O)CC(C1)(C)C)c3ccc(C(=O)N)
    c(NCCSC)c3    		 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide
    16884
    D1V
    CHEMBL1232053
    ZINC000012360233    		 1 C8 H6 N2 O S InChI=1S/C8H6N2OS/c11-7-5
    -3-1-2-4-6(5)9-8(12)10-7/
    h1-4H,(H2,9,10,11,12);
    PUPFOFVEHDNUJU-UHFFFAOYSA-N    		 SC1=Nc2ccccc2C(=O)N1; O=C1c2c(N=C(S)N1)c
    ccc2; c1ccc2c(c1)C(=O)NC(=N2)S    		 2-mercapto(3H)quinazolinone;
    2-sulfanylquinazolin-4(3H)-one
    16885
    D1W
    CHEMBL4456044    		 5 C23 H25 N3 O3 InChI=1S/C23H25N3O3/c1-26
    (2)15-16-7-9-17(10-8-16)2
    4-20-12-11-19(25-23(20)27
    -3)18-5-4-6-21-22(18)29-1
    4-13-28-21/h4-12,24H,13-1
    5H2,1-3H3;
    MJHHFDJNRRCUOB-UHFFFAOYSA-N    		 COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCO
    c34; CN(C)Cc1ccc(cc1)Nc2ccc(nc2OC)c3cccc
    4c3OCCO4    		 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
    16886
    D1X
    ZINC000038787894    		 22 C6 H5 N O4 InChI=1S/C6H5NO4/c8-4-1-3
    (6(10)11)2-5(9)7-4/h1H,2H
    2,(H,10,11)(H,7,8,9);
    RELAYXOQOWYDAT-UHFFFAOYSA-N    		 C1C(=CC(=O)NC1=O)C(=O)O; OC(=O)C1=CC(=O)
    NC(=O)C1; O=C1NC(=O)C=C(C(=O)O)C1    		 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid
    16887
    D1Y    		 1 C10 H7 Cl O5 InChI=1S/C10H7ClO5/c11-7-
    3-5(12)1-2-6(7)8(13)4-9(1
    4)10(15)16/h1-4,12,14H,(H
    ,15,16)/b9-4-;
    QDJYOKDLEHRLRV-WTKPLQERSA-N    		 c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl; Oc
    1ccc(c(Cl)c1)C(=O)/C=C(O)/C(O)=O; c1cc(c
    (cc1O)Cl)C(=O)C=C(C(=O)O)O; Oc1ccc(c(Cl)
    c1)C(=O)C=C(O)C(O)=O    		 (2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
    16888
    D1Z    		 5 C30 H36 N4 O5 InChI=1S/C30H36N4O5/c1-34
    (2)18-20-6-4-7-22(16-20)3
    2-26-11-10-25(33-30(26)36
    -3)24-8-5-9-27-28(24)39-2
    3(19-38-27)17-31-29(35)21
    -12-14-37-15-13-21/h4-11,
    16,21,23,32H,12-15,17-19H
    2,1-3H3,(H,31,35)/t23-/m1
    /s1;
    FZJOWQUOIQPJIY-HSZRJFAPSA-N    		 CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cccc4c3OC
    (CO4)CNC(=O)C5CCOCC5; COc1nc(ccc1Nc2cccc
    (CN(C)C)c2)c3cccc4OC[CH](CNC(=O)C5CCOCC5
    )Oc34; CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cc
    cc4c3O[C@@H](CO4)CNC(=O)C5CCOCC5; COc1nc
    (ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[C@@H](C
    NC(=O)C5CCOCC5)Oc34    		 ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
    16889
    D20
    CHEMBL366222
    ZINC000013647968    		 2 C9 H20 N4 O3 InChI=1S/C9H20N4O3/c1-16-
    6-5-13-9(11)12-4-2-3-7(10
    )8(14)15/h7H,2-6,10H2,1H3
    ,(H,14,15)(H3,11,12,13)/t
    7-/m0/s1;
    XMBSMMCPKFDGEO-ZETCQYMHSA-N    		 COCCNC(=N)NCCC[C@@H](C(=O)O)N; O=C(O)C(N
    )CCCNC(=[N@H])NCCOC; COCCNC(=N)NCCC[CH](
    N)C(O)=O; COCCNC(=N)NCCCC(C(=O)O)N; COCC
    NC(=N)NCCC[C@H](N)C(O)=O    		 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE
    16890
    D21    		 36 C37 H71 O8 P InChI=1S/C37H71O8P/c1-3-5
    -7-9-11-13-15-17-18-20-22
    -24-26-28-30-32-37(39)45-
    35(34-44-46(40,41)42)33-4
    3-36(38)31-29-27-25-23-21
    -19-16-14-12-10-8-6-4-2/h
    17-18,35H,3-16,19-34H2,1-
    2H3,(H2,40,41,42)/t35-/m1
    /s1;
    OPVZUEPSMJNLOM-PGUFJCEWSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=
    O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=
    C/CCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](
    COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)
    CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CC
    CCCCCCC    		 (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
    16891
    D22
    ZINC000058632898    		 1 C16 H35 N InChI=1S/C16H35N/c1-3-5-7
    -9-11-13-15-17-16-14-12-1
    0-8-6-4-2/h17H,3-16H2,1-2
    H3;
    LAWOZCWGWDVVSG-UHFFFAOYSA-N    		 CCCCCCCCNCCCCCCCC; N(CCCCCCCC)CCCCCCCC N-octyloctan-1-amine;
    Dioctylamine
    16892
    D23
    CHEMBL278894
    DB07612
    ZINC000014945742    		 1 C19 H19 F3 N4 InChI=1S/C19H19F3N4/c1-18
    (2,3)26-16-14-10-12(11-5-
    4-6-13(23)9-11)7-8-15(14)
    24-17(25-16)19(20,21)22/h
    4-10H,23H2,1-3H3,(H,24,25
    ,26);
    XQKJVNGGVLHNLA-UHFFFAOYSA-N    		 CC(C)(C)Nc1nc(nc2ccc(cc12)c3cccc(N)c3)C(
    F)(F)F; CC(C)(C)Nc1c2cc(ccc2nc(n1)C(F)(F
    )F)c3cccc(c3)N; FC(F)(F)c3nc1c(cc(cc1)c2
    cccc(N)c2)c(n3)NC(C)(C)C    		 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE;
    DIN-234325
    16893
    D24
    ZINC000035264326    		 0 C28 H28 N4 O InChI=1S/C28H28N4O/c29-27
    (31-23-5-1-2-6-23)21-13-9
    -19(10-14-21)25-17-18-26(
    33-25)20-11-15-22(16-12-2
    0)28(30)32-24-7-3-4-8-24/
    h1-18,23-24,27-28,31-32H,
    29-30H2/t27-,28+;
    IKWANHYVTLMFON-HNRBIFIRSA-N    		 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=
    C4)C(N)NC5C=CC=C5; N[C@H](NC1C=CC=C1)c2c
    cc(cc2)c3oc(cc3)c4ccc(cc4)[C@@H](N)NC5C=
    CC=C5; o1c(ccc1c2ccc(cc2)C(N)NC3C=CC=C3)
    c4ccc(cc4)C(N)NC5C=CC=C5; N[CH](NC1C=CC=
    C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)N
    C5C=CC=C5    		 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL]-PHEN-1-YL]FURAN
    16894
    D25
    CHEMBL265720
    DB07613
    ZINC000016052596    		 3 C12 H9 N3 O InChI=1S/C12H9N3O/c1-2-4-
    9(5-3-1)11-8-12(16-15-11)
    10-6-7-13-14-10/h1-8H,(H,
    13,14);
    SRSSTOPJERVMRZ-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2onc(c2)c3ccccc3; n1oc(cc1c
    2ccccc2)c3nncc3; c1ccc(cc1)c2cc(on2)c3cc
    [nH]n3    		 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
    16895
    D26
    CHEMBL261777
    DB07614
    ZINC000003883784    		 3 C12 H9 N3 S InChI=1S/C12H9N3S/c1-2-4-
    9(5-3-1)12-13-8-11(16-12)
    10-6-7-14-15-10/h1-8H,(H,
    14,15);
    NRAHRUHGPGBWSI-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2sc(nc2)c3ccccc3; c1ccc(cc1
    )c2ncc(s2)c3cc[nH]n3; n1cc(sc1c2ccccc2)c
    3nncc3    		 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
    16896
    D27
    CHEMBL415324
    DB07615
    ZINC000000000797    		 1 C18 H17 N O5 InChI=1S/C18H17NO5/c1-23-
    15-9-7-12(11-16(15)24-2)8
    -10-17(20)19-14-6-4-3-5-1
    3(14)18(21)22/h3-11H,1-2H
    3,(H,19,20)(H,21,22)/b10-
    8+;
    NZHGWWWHIYHZNX-CSKARUKUSA-N    		 COc1ccc(cc1OC)\C=C\C(=O)Nc2ccccc2C(=O)O;
    COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC
    ; COc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1OC;
    O=C(O)c1ccccc1NC(=O)\C=C\c2cc(OC)c(OC)c
    c2; COc1ccc(cc1OC)C=CC(=O)Nc2ccccc2C(=O)
    O    		 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid
    16897
    D28
    CHEMBL258467
    DB07616
    ZINC000000070745    		 1 C17 H13 F N2 O3 S InChI=1S/C17H13FN2O3S/c1-
    9-6-10(2-5-13(9)18)14-8-2
    4-17(20-14)19-11-3-4-12(1
    6(22)23)15(21)7-11/h2-8,2
    1H,1H3,(H,19,20)(H,22,23);
    LKZZDHKJFDTYCH-UHFFFAOYSA-N    		 Fc3ccc(c1nc(sc1)Nc2cc(O)c(C(=O)O)cc2)cc3
    C; Cc1cc(ccc1F)c2csc(n2)Nc3ccc(c(c3)O)C(
    =O)O; Cc1cc(ccc1F)c2csc(Nc3ccc(C(O)=O)c(
    O)c3)n2    		 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
    16898
    D29    		 1 C13 H11 F6 N O S2 InChI=1S/C13H11F6NOS2/c14
    -12(15,16)9-5-10(13(17,18
    )19)7-11(6-9)23(21)4-2-1-
    3-20-8-22/h2,4-8H,1,3H2,(
    H,20,22)/b4-2+/t23-/m1/s1;
    LCTALRIGMZILGK-KFVKGYIZSA-N    		 c1c(cc(cc1C(F)(F)F)S(=O)/C=C/CC/N=C\S)C(
    F)(F)F; c1c(cc(cc1C(F)(F)F)S(=O)C=CCCN=C
    S)C(F)(F)F; FC(F)(F)c1cc(S(=O)[C@H]=[C@H
    ]CC\N=C/S)cc(c1)C(F)(F)F; FC(F)(F)c1cc(c
    c(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS; FC(F)
    (F)c1cc(cc(c1)C(F)(F)F)[S](=O)C=CCCN=CS    		 (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
    16899
    D2A
    CHEMBL1232057
    ZINC000033836622    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)14-5-1-12(2-6-14)13-3-
    7-15(8-4-13)21-26-17-10-9
    -16(20(24)25)11-18(17)27-
    21/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    MIMVUHYHAXPADM-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc
    4n3)C(N)=N; [H]N=C(c1ccc2c(c1)[nH]c(n2)c
    3ccc(cc3)c4ccc(cc4)C(=N)N)N; [H]/N=C(\c1
    ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(
    =N)N)/N; [N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2
    ccc(cc2n3)C(=[N@H])N)cc4    		 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE;
    DB921
    16900
    D2B
    ZINC000045351790    		 1 C18 H20 N4 O2 InChI=1S/C18H20N4O2/c1-10
    (2)13(12-6-4-5-7-14(12)23
    -3)8-11-9-24-17-15(11)16(
    19)21-18(20)22-17/h4-10H,
    1-3H3,(H4,19,20,21,22)/b1
    3-8-;
    ZBHMLBFDTQKTKI-JYRVWZFOSA-N    		 n1c(c2c(nc1N)occ2/C=C(\c3ccccc3OC)C(C)C)
    N; CC(C)/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccc
    cc3OC; COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23
    )C(C)C; COc1ccccc1\C(=C/c2coc3nc(N)nc(N)
    c23)C(C)C; CC(C)C(=Cc1coc2c1c(nc(n2)N)N)
    c3ccccc3OC    		 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    16901
    D2C    		 0 C21 H25 Cl N2 O7 InChI=1S/C21H25ClN2O7/c1-
    24(2)15-6-5-7-11(17(27)10
    (6)19(29)14(20(15)30)21(2
    3)31)18(28)13-9(25)4-3-8(
    22)12(13)16(7)26/h3-4,6-7
    ,10-11,14-18,25-28H,5H2,1
    -2H3,(H2,23,31)/t6-,7+,10
    -,11+,14+,15+,16+,17+,18-
    /m1/s1;
    DMSXRSJJYGANOR-VAVXRSHRSA-N    		 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc
    (c4C(C3C([C@@H]2C(=O)C(C1=O)C(=O)N)O)O)O
    )Cl)O; CN(C)C1C2CC3C(c4c(ccc(c4C(C3C(C2C
    (=O)C(C1=O)C(=O)N)O)O)O)Cl)O; CN(C)[CH]1
    [CH]2C[CH]3[CH](O)c4c(Cl)ccc(O)c4[CH](O)
    [CH]3[CH](O)[CH]2C(=O)[CH](C(N)=O)C1=O;
    O=C1C4C(C(N(C)C)C(=O)C1C(=O)N)CC3C(C(O)c
    2c(c(Cl)ccc2O)C3O)C4O; CN(C)[C@H]1[C@@H]
    2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)
    [C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O
    )C1=O    		 (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
    16902
    D2D
    ZINC000058633326    		 3 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-11
    (2)8-12(14-6-4-5-7-15(14)
    24-3)9-13-10-25-18-16(13)
    17(20)22-19(21)23-18/h4-7
    ,9-11H,8H2,1-3H3,(H4,20,2
    1,22,23)/b12-9+;
    GSEWOBPWXZKJLQ-FMIVXFBMSA-N    		 n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C
    )N; COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N
    )c23; CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3cc
    ccc3OC; COc1ccccc1C(/CC(C)C)=C/c2coc3nc(
    N)nc(N)c23; CC(C)C/C(=C\c1coc2c1c(nc(n2)
    N)N)/c3ccccc3OC    		 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    16903
    D2E
    ZINC000058633332    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-23
    -14-5-3-2-4-12(14)13(10-6
    -7-10)8-11-9-24-17-15(11)
    16(19)21-18(20)22-17/h2-5
    ,8-10H,6-7H2,1H3,(H4,19,2
    0,21,22)/b13-8+;
    PUOLMVSSUQSKAQ-MDWZMJQESA-N    		 COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23)C4CC4;
    COc1ccccc1C(=Cc2coc3c2c(nc(n3)N)N)C4CC4
    ; COc1ccccc1/C(=C/c2coc3c2c(nc(n3)N)N)/C
    4CC4; n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)
    C4CC4)N; COc1ccccc1/C(=C/c2coc3nc(N)nc(N
    )c23)C4CC4    		 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine
    16904
    D2F
    ZINC000058650033    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-3-
    4-7-12(14-8-5-6-9-15(14)2
    4-2)10-13-11-25-18-16(13)
    17(20)22-19(21)23-18/h5-6
    ,8-11H,3-4,7H2,1-2H3,(H4,
    20,21,22,23)/b12-10+;
    OJEFVGFDNJBOHB-ZRDIBKRKSA-N    		 CCCCC(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC;
    CCCC/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3O
    C; CCCCC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3O
    C; CCCC\C(=C/c1coc2nc(N)nc(N)c12)c3ccccc
    3OC; n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C
    CCC)N    		 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    16905
    D2G
    CHEMBL178938
    DB07617    		 4 C11 H12 N2 O InChI=1S/C11H12N2O/c1-12-
    8-10-4-5-11(14-10)9-3-2-6
    -13-7-9/h2-7,12H,8H2,1H3;
    MDGMPFRIYUFRRX-UHFFFAOYSA-N    		 CNCc1ccc(o1)c2cccnc2; CNCc1oc(cc1)c2cccn
    c2; n2cccc(c1oc(cc1)CNC)c2    		 N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
    16906
    D2H
    ZINC000058650152    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-4-
    11(2)14(13-7-5-6-8-15(13)
    24-3)9-12-10-25-18-16(12)
    17(20)22-19(21)23-18/h5-1
    1H,4H2,1-3H3,(H4,20,21,22
    ,23)/b14-9+/t11-/m1/s1;
    GGNUJBNONVTLHE-ZECSTPGPSA-N    		 CCC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
    ; n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C(C)
    CC)N; CC[C@@H](C)/C(=C\c1coc2c1c(nc(n2)N
    )N)/c3ccccc3OC; CC[C@@H](C)C(=C/c1coc2nc
    (N)nc(N)c12)\c3ccccc3OC; CC[CH](C)C(=Cc1
    coc2nc(N)nc(N)c12)c3ccccc3OC    		 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    16907
    D2I    		 1 C20 H26 O5 InChI=1S/C20H26O5/c1-19(2
    ,3)25-17(22)15-13-20(18(2
    3)24-4,11-10-16(15)21)12-
    14-8-6-5-7-9-14/h5-9,15H,
    10-13H2,1-4H3/t15-,20+/m1
    /s1;
    WAKMFGLCJLDCIS-QRWLVFNGSA-N    		 CC(C)(C)OC(=O)[C@@H]1C[C@](CCC1=O)(Cc2cc
    ccc2)C(=O)OC; CC(C)(C)OC(=O)C1CC(CCC1=O)
    (Cc2ccccc2)C(=O)OC; COC(=O)[C]1(CCC(=O)[
    CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2; COC(=O)
    [C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)C
    c2ccccc2    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
    16908
    D2J
    CHEMBL188540
    ZINC000013646368    		 1 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-13
    -15(12-25-21-19(13)20(23)
    26-22(24)27-21)10-14-11-1
    6(7-8-17(14)30-2)31-9-5-3
    -4-6-18(28)29/h7-8,11-12H
    ,3-6,9-10H2,1-2H3,(H,28,2
    9)(H4,23,24,25,26,27);
    MMMXXNOXIQPQHJ-UHFFFAOYSA-N    		 COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N
    )c3c2C; O=C(O)CCCCCOc1cc(c(OC)cc1)Cc2c(c
    3c(nc2)nc(nc3N)N)C; Cc1c(cnc2c1c(nc(n2)N
    )N)Cc3cc(ccc3OC)OCCCCCC(=O)O    		 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid
    16909
    D2K
    CHEMBL189796
    ZINC000013646394    		 2 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-4-
    30-18(28)6-5-9-31-16-7-8-
    17(29-3)14(11-16)10-15-12
    -25-21-19(13(15)2)20(23)2
    6-22(24)27-21/h7-8,11-12H
    ,4-6,9-10H2,1-3H3,(H4,23,
    24,25,26,27);
    OJXNTDHQQMJPKJ-UHFFFAOYSA-N    		 CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc
    (n3)N)N)OC; O=C(OCC)CCCOc1cc(c(OC)cc1)Cc
    2c(c3c(nc2)nc(nc3N)N)C; CCOC(=O)CCCOc1cc
    c(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1    		 ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
    16910
    D2L    		 1 C26 H51 N O4 S InChI=1S/C26H51NO4S/c1-7-
    11-23(9-3)19-25-20-24(18-
    22(6)27(25)15-16-28)14-17
    -32(29,30)31-26(10-4)13-1
    2-21(5)8-2/h16,21-26H,7-1
    5,17-20H2,1-6H3/t21-,22-,
    23+,24+,25+,26-/m1/s1;
    KIJFPQMAPUEGBO-GBYFVPISSA-N    		 CCC[C@H](CC)C[C@H]1C[C@H](C[C@H](N1CC=O)
    C)CCS(=O)(=O)O[C@H](CC)CC[C@H](C)CC; CCC
    [C@H](CC)C[C@H]1C[C@@H](CC[S](=O)(=O)O[C
    @H](CC)CC[C@H](C)CC)C[C@@H](C)N1CC=O; CC
    CC(CC)CC1CC(CC(N1CC=O)C)CCS(=O)(=O)OC(CC
    )CCC(C)CC; CCC[CH](CC)C[CH]1C[CH](CC[S](
    =O)(=O)O[CH](CC)CC[CH](C)CC)C[CH](C)N1CC
    =O    		 [(3R,6R)-6-methyloctan-3-yl] 2-[(2S,4S,6R)-2-[(2S)-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate
    16911
    D2M
    ZINC000058638437    		 1 C16 H18 O6 InChI=1S/C16H18O6/c1-18-1
    1-6-5-7-12(19-2)16(11)22-
    10-8-13(20-3)15(17)14(9-1
    0)21-4/h5-9,17H,1-4H3;
    JKALBPJYUOVWCR-UHFFFAOYSA-N    		 COc1cccc(c1Oc2cc(c(c(c2)OC)O)OC)OC; COc1
    cc(Oc2c(OC)cccc2OC)cc(OC)c1O; O(c1cc(OC)
    c(O)c(OC)c1)c2c(OC)cccc2OC    		 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol
    16912
    D2N
    CHEMBL435938
    ZINC000013646399    		 2 C24 H31 N5 O4 InChI=1S/C24H31N5O4/c1-4-
    32-20(30)8-6-5-7-11-33-18
    -9-10-19(31-3)16(13-18)12
    -17-14-27-23-21(15(17)2)2
    2(25)28-24(26)29-23/h9-10
    ,13-14H,4-8,11-12H2,1-3H3
    ,(H4,25,26,27,28,29);
    FGBRLIYQKRWOSO-UHFFFAOYSA-N    		 CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(
    N)c3c2C)c1; O=C(OCC)CCCCCOc1cc(c(OC)cc1)
    Cc2c(c3c(nc2)nc(nc3N)N)C; CCOC(=O)CCCCCO
    c1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC    		 ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate
    16913
    D2O
    ZINC000058661051    		 1 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c1-15
    -18(14-27-23-21(15)22(25)
    28-24(26)29-23)12-17-13-1
    9(8-9-20(17)30-2)31-11-10
    -16-6-4-3-5-7-16/h3-9,13-
    14H,10-12H2,1-2H3,(H4,25,
    26,27,28,29);
    VSDLZXWDJQMRIQ-UHFFFAOYSA-N    		 COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)
    c4c3C; Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3
    OC)OCCc4ccccc4; n1cc(c(c2c1nc(nc2N)N)C)C
    c4cc(OCCc3ccccc3)ccc4OC    		 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
    16914
    D2P
    CHEMBL503563
    ZINC000002034404    		 0 C3 H6 Cl2 O InChI=1S/C3H6Cl2O/c4-1-3(
    5)2-6/h3,6H,1-2H2/t3-/m1/
    s1;
    ZXCYIJGIGSDJQQ-GSVOUGTGSA-N    		 C([C@@H](CCl)Cl)O; ClCC(Cl)CO; C(C(CCl)C
    l)O; OC[CH](Cl)CCl; OC[C@H](Cl)CCl    		 (2S)-2,3-DICHLOROPROPAN-1-OL
    16915
    D2Q
    ZINC000058660775    		 1 C23 H29 N5 O4 InChI=1S/C23H29N5O4/c1-4-
    31-19(29)7-5-6-10-32-18-9
    -8-17(30-3)12-15(18)11-16
    -13-26-22-20(14(16)2)21(2
    4)27-23(25)28-22/h8-9,12-
    13H,4-7,10-11H2,1-3H3,(H4
    ,24,25,26,27,28);
    BHQORMWWDFDSIW-UHFFFAOYSA-N    		 CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(
    N)c3c2C; CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(
    c2C)c(nc(n3)N)N)OC; O=C(OCC)CCCCOc1ccc(O
    C)cc1Cc2c(c3c(nc2)nc(nc3N)N)C    		 ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate
    16916
    D2R
    CHEMBL187595
    ZINC000013646382    		 1 C22 H23 N5 O3 InChI=1S/C22H23N5O3/c1-13
    -16(12-25-21-19(13)20(23)
    26-22(24)27-21)10-15-11-1
    7(30-2)9-8-14(15)6-4-3-5-
    7-18(28)29/h8-9,11-12H,3,
    5,7,10H2,1-2H3,(H,28,29)(
    H4,23,24,25,26,27);
    MAWHZPJVFGJFTF-UHFFFAOYSA-N    		 O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(
    nc3N)N)C; COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3
    nc(N)nc(N)c3c2C)c1; Cc1c(cnc2c1c(nc(n2)N
    )N)Cc3cc(ccc3C#CCCCC(=O)O)OC    		 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid;
    2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine
    16917
    D2S
    ZINC000058638438    		 1 C12 H10 O4 S2 InChI=1S/C12H10O4S2/c13-7
    -1-3-11(9(15)5-7)17-18-12
    -4-2-8(14)6-10(12)16/h1-6
    ,13-16H;
    DCHQLQXIXWXHFP-UHFFFAOYSA-N    		 c1cc(c(cc1O)O)SSc2ccc(cc2O)O; Oc1ccc(SSc
    2ccc(O)cc2O)c(O)c1; S(Sc1ccc(O)cc1O)c2cc
    c(O)cc2O    		 4,4'-disulfanediyldibenzene-1,3-diol;
    4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
    16918
    D2T    		 0 C5 H9 N O4 S InChI=1S/C5H9NO4S/c1-11-3
    (5(9)10)2(6)4(7)8/h2-3H,6
    H2,1H3,(H,7,8)(H,9,10)/t2
    -,3+/m0/s1;
    AOSGDBLMPHPJQU-STHAYSLISA-N    		 CS[CH]([CH](N)C(O)=O)C(O)=O; CS[C@H]([C@
    @H](C(=O)O)N)C(=O)O; CS[C@H]([C@H](N)C(O
    )=O)C(O)=O; CSC(C(C(=O)O)N)C(=O)O; NC(C(
    =O)O)C(SC)C(=O)O    		 (3R)-3-(methylsulfanyl)-L-aspartic acid
    16919
    D2U
    CHEMBL72410
    ZINC000001891205    		 1 C36 H35 N3 O4 InChI=1S/C36H35N3O4/c1-23
    -17-24(2)19-28(18-23)35(4
    1)39(3)33(20-25-13-15-27(
    16-14-25)26-9-5-4-6-10-26
    )34(40)38-32(36(42)43)21-
    29-22-37-31-12-8-7-11-30(
    29)31/h4-19,22,32-33,37H,
    20-21H2,1-3H3,(H,38,40)(H
    ,42,43)/t32-,33+/m0/s1;
    UZDORQWMYRRLQV-JHOUSYSJSA-N    		 Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3cccc
    c3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C; C
    N([C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H]
    (Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc
    (C)c5; Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc
    (cc2)c3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5c4c
    ccc5)C(=O)O)C; CN([CH](Cc1ccc(cc1)c2cccc
    c2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C
    (=O)c5cc(C)cc(C)c5    		 (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
    16920
    D2V
    CHEMBL1536
    DB00153
    ZINC000004629876    		 2 C28 H44 O InChI=1S/C28H44O/c1-19(2)
    20(3)9-10-22(5)26-15-16-2
    7-23(8-7-17-28(26,27)6)12
    -13-24-18-25(29)14-11-21(
    24)4/h9-10,12-13,19-20,22
    ,25-27,29H,4,7-8,11,14-18
    H2,1-3,5-6H3/b10-9+,23-12
    +,24-13-/t20-,22+,25-,26+
    ,27-,28+/m0/s1;
    MECHNRXZTMCUDQ-RKHKHRCZSA-N    		 CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[
    C]12C)=CC=C3C[CH](O)CCC3=C; CC(C)[C@@H](
    C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(C
    CC/C2=C\C=C/3\C[C@H](CCC3=C)O)C; OC3CC(=
    C/C=C1\CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC1
    2)/C(=C)CC3; CC(C)C(C)C=CC(C)C1CCC2C1(CC
    CC2=CC=C3CC(CCC3=C)O)C; CC(C)[C@@H](C)\C
    =C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)
    =C\C=C3\C[C@@H](O)CCC3=C    		 (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol;
    Vitamin D2;
    Ergocalciferol;
    Deltalin
    16921
    D2W    		 6 C26 H29 N3 O5 InChI=1S/C26H29N3O5/c1-29
    (2)14-15-32-19-12-10-18(1
    1-13-19)26(30)27-16-20-17
    -33-23-8-4-6-21(25(23)34-
    20)22-7-5-9-24(28-22)31-3
    /h4-13,20H,14-17H2,1-3H3,
    (H,27,30)/t20-/m1/s1;
    SEONIINQKDOTIR-HXUWFJFHSA-N    		 COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(O
    CCN(C)C)cc4)Oc23; COc1cccc(n1)c2cccc3OC[
    C@@H](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23; CN
    (C)CCOc1ccc(cc1)C(=O)NCC2COc3cccc(c3O2)c
    4cccc(n4)OC; CN(C)CCOc1ccc(cc1)C(=O)NC[C
    @@H]2COc3cccc(c3O2)c4cccc(n4)OC    		 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
    16922
    D2X
    CHEMBL1232068
    ZINC000013520374    		 0 C12 H18 N3 O8 P2 S InChI=1S/C12H17N3O8P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-15(8)6-1
    0-5-13-9(2)14-12(10)16/h5
    ,7H,3-4,6H2,1-2H3,(H3-,13
    ,14,16,17,18,19,20,21)/p+
    1;
    FBFAORFKQFQJGN-UHFFFAOYSA-O    		 Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCOP(=O)(O)OP(
    =O)(O)O; Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O
    [P](O)(O)=O)c2C)c(O)n1; O=P(O)(O)OP(=O)(
    O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)O; Cc1c(
    sc[n+]1Cc2cnc(nc2O)C)CCO[P@@](=O)(O)OP(=
    O)(O)O; Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O
    [P](O)(O)=O)c2C)c(O)n1    		 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    16923
    D2Y    		 5 C20 H32 N2 O13 InChI=1S/C20H32N2O13/c1-7
    (24)21-11-13(26)15(9(5-23
    )32-17(11)30-4)34-18-12(2
    2-8(2)25)14(27)16-10(33-1
    8)6-31-20(3,35-16)19(28)2
    9/h9-18,23,26-27H,5-6H2,1
    -4H3,(H,21,24)(H,22,25)(H
    ,28,29)/t9-,10-,11-,12+,1
    3-,14-,15-,16-,17-,18+,20
    +/m1/s1;
    UVHDIWJHCZODAO-MYXXRMNRSA-N    		 CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC3C(
    OC(C(C3O)NC(=O)C)OC)CO)O; CO[CH]1O[CH](C
    O)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O
    )[CH]2NC(C)=O)C(O)=O)[CH](O)[CH]1NC(C)=O
    ; CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@
    @H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(
    C)=O)C(O)=O)[C@H](O)[C@H]1NC(C)=O; CC(=O
    )N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)
    C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H]([C@@H
    ]([C@H]3O)NC(=O)C)OC)CO)O; CC(=O)NC1C(O)
    C(OC2OC3COC(C)(OC3C(O)C2NC(C)=O)C(=O)O)C
    (CO)OC1OC    		 methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside
    16924
    D2Z    		 3 C20 H25 N2 O4 InChI=1S/C20H24N2O4/c1-22
    (2)11-12-24-16-9-7-15(8-1
    0-16)20(23)21-13-17-14-25
    -18-5-3-4-6-19(18)26-17/h
    3-10,17H,11-14H2,1-2H3,(H
    ,21,23)/p+1/t17-/m1/s1;
    NBQTZYRRRDQNKE-QGZVFWFLSA-O    		 C[NH+](C)CCOc1ccc(cc1)C(=O)NCC2COc3ccccc
    3O2; C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2C
    Oc3ccccc3O2; C[NH+](C)CCOc1ccc(cc1)C(=O)
    NC[C@@H]2COc3ccccc3O2    		 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
    16925
    D3
    ZINC000058661056    		 0 C21 H22 N3 O7 P InChI=1S/C21H22N3O7P/c25-
    18-10-20(31-19(18)12-30-3
    2(27,28)29)24-11-17(22-13
    -24)15-7-4-8-16(9-15)23-2
    1(26)14-5-2-1-3-6-14/h1-9
    ,11,13,18-20,25H,10,12H2,
    (H,23,26)(H2,27,28,29)/t1
    8-,19+,20+/m0/s1;
    OCVGIISTWVVLJA-XUVXKRRUSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc(c2
    )c3cccc(NC(=O)c4ccccc4)c3; O=C(c1ccccc1)
    Nc4cccc(c2ncn(c2)C3OC(C(O)C3)COP(=O)(O)O
    )c4; c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)
    C4CC(C(O4)COP(=O)(O)O)O; c1ccc(cc1)C(=O)
    Nc2cccc(c2)c3cn(cn3)[C@H]4C[C@@H]([C@H](
    O4)COP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]
    1CO[P](O)(O)=O)n2cnc(c2)c3cccc(NC(=O)c4c
    cccc4)c3    		 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLIMIDAZOLE
    16926
    D30
    CHEMBL501440
    ZINC000042804868    		 1 C31 H29 F3 O5 S InChI=1S/C31H29F3O5S/c1-2
    -3-6-17-37-27-18-21(19-38
    -23-12-10-22(11-13-23)31(
    32,33)34)9-15-29(27)40-28
    -16-14-26(39-20-30(35)36)
    24-7-4-5-8-25(24)28/h9-16
    ,18H,2,4-5,7-8,17,19-20H2
    ,1H3,(H,35,36);
    SIHDSSYICQEWRS-UHFFFAOYSA-N    		 CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)
    O)COc4ccc(cc4)C(F)(F)F; FC(F)(F)c4ccc(OC
    c3ccc(Sc1c2c(c(OCC(=O)O)cc1)CCCC2)c(OCC#
    CCC)c3)cc4; CCC#CCOc1cc(COc2ccc(cc2)C(F)
    (F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34    		 [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
    16927
    D31
    CHEMBL356700
    DB07618
    ZINC000016051801    		 1 C24 H31 N5 O2 InChI=1S/C24H31N5O2/c25-1
    3-15-9-11-29(12-10-15)14-
    19(30)26-18-8-4-7-17-20(1
    8)24(31)21-22(27-28-23(17
    )21)16-5-2-1-3-6-16/h4,7-
    8,15-16H,1-3,5-6,9-14,25H
    2,(H,26,30)(H,27,28);
    AITZHKQVQNLKHI-UHFFFAOYSA-N    		 c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4
    c2n[nH]c4C5CCCCC5; NCC1CCN(CC1)CC(=O)Nc2
    cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23; O=C(N
    c3cccc2c1nnc(c1C(=O)c23)C4CCCCC4)CN5CCC(
    CC5)CN    		 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE;
    DIN-101312
    16928
    D32
    CHEMBL524063
    ZINC000038139028    		 1 C27 H23 F3 O5 S InChI=1S/C27H23F3O5S/c1-4
    -13-33-23-14-19(15-34-21-
    8-6-20(7-9-21)27(28,29)30
    )5-11-25(23)36-24-12-10-2
    2(17(2)18(24)3)35-16-26(3
    1)32/h1,5-12,14H,13,15-16
    H2,2-3H3,(H,31,32);
    RMMWVBYHCKSFMW-UHFFFAOYSA-N    		 Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3
    ccc(cc3)C(F)(F)F)C; Cc1c(C)c(Sc2ccc(COc3
    ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O;
    FC(F)(F)c3ccc(OCc2ccc(Sc1c(c(c(OCC(=O)O)
    cc1)C)C)c(OCC#C)c2)cc3    		 (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid
    16929
    D33
    ZINC000058638439    		 0 C8 H13 N2 O6 P InChI=1S/C8H13N2O6P/c11-6
    -3-8(10-2-1-9-5-10)16-7(6
    )4-15-17(12,13)14/h1-2,5-
    8,11H,3-4H2,(H2,12,13,14)
    /t6-,7+,8+/m0/s1;
    YJJFDZQLJDAGPJ-XLPZGREQSA-N    		 c1cn(cn1)C2CC(C(O2)COP(=O)(O)O)O; O=P(O)
    (O)OCC2OC(n1cncc1)CC2O; c1cn(cn1)[C@H]2C
    [C@@H]([C@H](O2)COP(=O)(O)O)O; O[C@H]1C[
    C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccnc2; O[C
    H]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccnc2    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole
    16930
    D34
    ZINC000019321365    		 0 C26 H32 N4 O InChI=1S/C26H32N4O/c27-25
    (29-21-3-1-4-21)19-11-7-1
    7(8-12-19)23-15-16-24(31-
    23)18-9-13-20(14-10-18)26
    (28)30-22-5-2-6-22/h7-16,
    21-22,25-26,29-30H,1-6,27
    -28H2/t25-,26+;
    PSIYSVRPSISUSW-WMPKNSHKSA-N    		 o1c(ccc1c2ccc(cc2)C(N)NC3CCC3)c4ccc(cc4)
    C(N)NC5CCC5; c1cc(ccc1c2ccc(o2)c3ccc(cc3
    )C(N)NC4CCC4)C(N)NC5CCC5; N[CH](NC1CCC1)
    c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5C
    CC5; N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)
    c4ccc(cc4)[C@H](N)NC5CCC5    		 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN
    16931
    D35    		 0 C30 H40 N4 O InChI=1S/C30H40N4O/c31-29
    (33-25-7-3-1-4-8-25)23-15
    -11-21(12-16-23)27-19-20-
    28(35-27)22-13-17-24(18-1
    4-22)30(32)34-26-9-5-2-6-
    10-26/h11-20,25-26,29-30,
    33-34H,1-10,31-32H2/t29-,
    30?/m0/s1;
    RSCUVHWEUSXGAS-UFXYQILXSA-N    		 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCCCC
    4)C(N)NC5CCCCC5; N[C@@H](NC1CCCCC1)c2ccc
    (cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCCCC
    5; o1c(ccc1c2ccc(cc2)C(N)NC3CCCCC3)c4ccc
    (cc4)C(N)NC5CCCCC5; N[CH](NC1CCCCC1)c2cc
    c(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCCCC
    5    		 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN
    16932
    D36
    CHEMBL1825101
    ZINC000072182498    		 1 C20 H28 N8 O2 S InChI=1S/C20H28N8O2S/c1-3
    1(29,30)27(11-10-21)18-9-
    8-16(14-22-18)25-20-23-12
    -15-13-24-28(19(15)26-20)
    17-6-4-2-3-5-7-17/h8-9,12
    -14,17H,2-7,10-11,21H2,1H
    3,(H,23,25,26);
    SZKRTTIHILIRKD-UHFFFAOYSA-N    		 C[S](=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCC
    CCC4)c3n2)cn1; CS(=O)(=O)N(CCN)c1ccc(cn1
    )Nc2ncc3cnn(c3n2)C4CCCCCC4; O=S(=O)(N(c1
    ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)CCN)
    C    		 N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
    16933
    D37
    CHEMBL1825096
    ZINC000072182216    		 1 C18 H23 N7 O2 S InChI=1S/C18H23N7O2S/c1-2
    8(26,27)24-16-9-8-14(12-1
    9-16)22-18-20-10-13-11-21
    -25(17(13)23-18)15-6-4-2-
    3-5-7-15/h8-12,15H,2-7H2,
    1H3,(H,19,24)(H,20,22,23);
    PARUULGUCQEWNM-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)
    c3n2)cn1; CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cn
    n(c3n2)C4CCCCCC4; O=S(=O)(Nc1ncc(cc1)Nc2
    ncc3c(n2)n(nc3)C4CCCCCC4)C    		 N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
    16934
    D38
    ZINC000058660778    		 1 C22 H31 N5 O5 InChI=1S/C22H31N5O5/c1-14
    (2)18(20(28)24-19(22(31)3
    2)5-3-4-10-23)11-17-13-27
    (26-25-17)12-15-6-8-16(9-
    7-15)21(29)30/h6-9,13-14,
    18-19H,3-5,10-12,23H2,1-2
    H3,(H,24,28)(H,29,30)(H,3
    1,32)/t18-,19-/m0/s1;
    ZFYKXBBWZOQIRM-OALUTQOASA-N    		 CC(C)[CH](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(
    =O)N[CH](CCCCN)C(O)=O; CC(C)[C@H](Cc1cn(
    nn1)Cc2ccc(cc2)C(=O)O)C(=O)N[C@@H](CCCCN
    )C(=O)O; O=C(O)C(NC(=O)C(C(C)C)Cc1nnn(c1
    )Cc2ccc(C(=O)O)cc2)CCCCN; CC(C)C(Cc1cn(n
    n1)Cc2ccc(cc2)C(=O)O)C(=O)NC(CCCCN)C(=O)
    O; CC(C)[C@H](Cc1cn(Cc2ccc(cc2)C(O)=O)nn
    1)C(=O)N[C@@H](CCCCN)C(O)=O    		 N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine
    16935
    D39
    ZINC000008437535    		 4 C40 H76 N O10 P InChI=1S/C40H76NO10P/c1-3
    -5-7-9-11-13-15-17-18-20-
    22-24-26-28-30-32-39(43)5
    1-36(34-49-52(46,47)50-35
    -37(41)40(44)45)33-48-38(
    42)31-29-27-25-23-21-19-1
    6-14-12-10-8-6-4-2/h17-18
    ,36-37H,3-16,19-35,41H2,1
    -2H3,(H,44,45)(H,46,47)/b
    18-17-/t36-,37+/m1/s1;
    OIWCYIUQAVBPGV-DAQGAKHBSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(
    =O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N
    )C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC
    CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H]
    (C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC
    [C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCC
    C    		 (2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
    16936
    D3A
    CHEMBL2057280
    ZINC000072316226    		 1 C29 H31 Cl N2 O6 InChI=1S/C29H31ClN2O6/c1-
    36-24-7-3-5-20(29(24)37-2
    )28-21-16-19(30)8-9-22(21
    )32-12-4-6-23(32)25(38-28
    )17-26(33)31-13-10-18(11-
    14-31)15-27(34)35/h3-9,12
    ,16,18,25,28H,10-11,13-15
    ,17H2,1-2H3,(H,34,35)/t25
    -,28-/m1/s1;
    MSSQOQPKGAMUSY-LEAFIULHSA-N    		 COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](C
    C3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC; CO
    c1cccc(c1OC)C2c3cc(ccc3-n4cccc4C(O2)CC(=
    O)N5CCC(CC5)CC(=O)O)Cl; COc1cccc(c1OC)[C
    @@H]2c3cc(ccc3-n4cccc4[C@H](O2)CC(=O)N5C
    CC(CC5)CC(=O)O)Cl; O=C(O)CC5CCN(C(=O)CC3
    OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)C
    C5; COc1cccc([CH]2O[CH](CC(=O)N3CC[CH](C
    C3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC    		 (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid;
    2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acet ic acid
    16937
    D3B
    CHEMBL4286620    		 2 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-9
    -3-4-10(2)12(7-9)17-15(20
    )18-13-8-11(23(16,21)22)5
    -6-14(13)19/h3-8,19H,1-2H
    3,(H2,16,21,22)(H2,17,18,
    20);
    ITJAYNQSUKWUOO-UHFFFAOYSA-N    		 Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=
    O)c1; Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O
    )(=O)N)C    		 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
    16938
    D3C
    ZINC000098208780    		 2 C19 H20 F6 N4 O InChI=1S/C19H20F6N4O/c20-
    14-9-16(22)15(21)8-11(14)
    7-12(26)3-4-27-18(30)28-5
    -6-29-13(10-28)1-2-17(29)
    19(23,24)25/h1-2,8-9,12H,
    3-7,10,26H2,(H,27,30)/t12
    -/m0/s1;
    LULDEXNDCODGTE-LBPRGKRZSA-N    		 N[C@@H](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)
    Cc3cc(F)c(F)cc3F; N[CH](CCNC(=O)N1CCn2c(
    C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F; c1cc(n
    2c1CN(CC2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N)C
    (F)(F)F; c1cc(n2c1CN(CC2)C(=O)NCC[C@@H](
    Cc3cc(c(cc3F)F)F)N)C(F)(F)F; Fc1cc(c(F)c
    c1F)CC(N)CCNC(=O)N3Cc2ccc(n2CC3)C(F)(F)F    		 N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
    16939
    D3D    		 4 C40 H77 O10 P InChI=1S/C40H77O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h17-18,37-
    38,41-42H,3-16,19-36H2,1-
    2H3,(H,45,46)/b18-17+/t37
    -,38+/m1/s1;
    PAZGBAOHGQRCBP-UCZVXENKSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    C[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC; CCC
    CCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC
    [C@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC; P
    (OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O
    )OC(CCCCCCC\C=C\CCCCCCCC)=O)=O; CCCCCCCC
    CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O
    )CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O
    )OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)
    CCCCCCC/C=C/CCCCCCCC    		 (19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
    16940
    D3E
    CHEMBL452587
    DB07619
    ZINC000100078683    		 4 C24 H27 F3 N2 O2 InChI=1S/C24H27F3N2O2/c1-
    23(31,24(25,26)27)19-8-4-
    17(5-9-19)22(30)29(21-12-
    13-21)20-10-6-16(7-11-20)
    18-3-2-14-28-15-18/h2-5,8
    -9,14-16,20-21,31H,6-7,10
    -13H2,1H3/t16-,20-,23-/m0
    /s1;
    FLRYWTWLHWACRP-GRWTVWFQSA-N    		 CC(c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C
    4CC4)(C(F)(F)F)O; C[C@](c1ccc(cc1)C(=O)N
    (C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O; C
    [C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC
    [C@H](CC3)c4cccnc4)C(F)(F)F; C[C](O)(c1c
    cc(cc1)C(=O)N(C2CC2)[CH]3CC[CH](CC3)c4cc
    cnc4)C(F)(F)F; FC(F)(F)C(O)(c1ccc(cc1)C(
    =O)N(C2CC2)C4CCC(c3cccnc3)CC4)C    		 N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
    16941
    D3F
    CHEMBL212218
    DB07620
    ZINC000008626709    		 1 C14 H7 Cl2 F3 N2 O6 S InChI=1S/C14H7Cl2F3N2O6S/
    c1-6-2-12(9(16)5-8(6)15)2
    8(26,27)13-10(20(22)23)3-
    7(14(17,18)19)4-11(13)21(
    24)25/h2-5H,1H3;
    INAZPZCJNPPHGV-UHFFFAOYSA-N    		 Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N
    +]([O-])=O)C(F)(F)F)[N+]([O-])=O; Cc1cc(
    c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O
    -])C(F)(F)F)[N+](=O)[O-]; 2-[(2,4-dichlo
    ro-5-methylphenyl)sulfonyl]-1,3-dinitro-
    5-(trifluoromethyl)benzene    		 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE;
    2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL) BENZENE
    16942
    D3G
    CHEMBL178090
    DB07621
    ZINC000013607134    		 4 C10 H10 N2 O InChI=1S/C10H10N2O/c11-6-
    9-3-4-10(13-9)8-2-1-5-12-
    7-8/h1-5,7H,6,11H2;
    LENAVORGWBTPJR-UHFFFAOYSA-N    		 n2cc(c1oc(cc1)CN)ccc2; c1cc(cnc1)c2ccc(o
    2)CN; NCc1oc(cc1)c2cccnc2    		 (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
    16943
    D3H    		 3 C8 H11 N3 O InChI=1S/C8H11N3O/c9-5-8(
    12)11-7-3-1-6(10)2-4-7/h1
    -4H,5,9-10H2,(H,11,12);
    DKCWGVIARWBMDV-UHFFFAOYSA-N    		 c1cc(ccc1N)NC(=O)CN; NCC(=O)Nc1ccc(N)cc1 ~{N}-(4-aminophenyl)-2-azanyl-ethanamide
    16944
    D3I    		 0 H2 O2 Rh2 InChI=1S/2H2O.2Rh/h2*1H2;
    ;/q;;;+2/p-2;
    PVWOYIBLLHKGIL-UHFFFAOYSA-L    		 O[Rh](O)[Rh] octaaqua-dirhodium (II, II) fragment
    16945
    D3J    		 6 C26 H18 Cl F N2 O3 S2 InChI=1S/C26H18ClFN2O3S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(31)14-26(30-25(24)32
    ,16-12-13-34-15-16)22-6-3
    -7-23(29-22)33-18-10-8-17
    (28)9-11-18/h1-13,15,31H,
    14H2,(H,30,32)/t26-/m1/s1;
    XFNQOQKMMIFYDK-AREMUKBSSA-N    		 c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc
    3c(Cl)cccc3)O)c4ccsc4)n5; c1ccc(c(c1)SC2
    =C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc
    5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1
    )(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4; c1ccc(
    c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c4cccc(
    n4)Oc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccccc2Cl)
    C(=O)N[C@](C1)(c3cscc3)c4cccc(Oc5ccc(F)c
    c5)n4    		 (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
    16946
    D3K    		 2 C20 H25 N O2 InChI=1S/C20H25NO2/c1-22-
    14-15-23-19-12-6-5-10-17(
    19)20(18-11-7-13-21-18)16
    -8-3-2-4-9-16/h2-6,8-10,1
    2,18,20-21H,7,11,13-15H2,
    1H3/t18-,20-/m1/s1;
    ZARLKYUJYNEEOE-UYAOXDASSA-N    		 COCCOc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3;
    COCCOc1ccccc1C(c2ccccc2)C3CCCN3; COCCOc
    1ccccc1[CH]([CH]2CCCN2)c3ccccc3; COCCOc1
    ccccc1[C@@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]pyrrolidine
    16947
    D3L
    CHEMBL140220
    ZINC000002526466    		 2 C16 H13 N O2 InChI=1S/C16H13NO2/c1-19-
    13-7-8-14-12(9-13)10-15(1
    7-14)16(18)11-5-3-2-4-6-1
    1/h2-10,17H,1H3;
    ICMIJSRDISNKOC-UHFFFAOYSA-N    		 COc1ccc2[nH]c(cc2c1)C(=O)c3ccccc3; COc1c
    cc2c(c1)cc([nH]2)C(=O)c3ccccc3    		 (5-methoxy-1H-indol-2-yl)-phenyl-methanone
    16948
    D3M
    CHEMBL476936
    ZINC000000126322    		 6 C8 H6 Cl2 O3 InChI=1S/C8H6Cl2O3/c1-13-
    7-5(10)3-2-4(9)6(7)8(11)1
    2/h2-3H,1H3,(H,11,12);
    IWEDIXLBFLAXBO-UHFFFAOYSA-N    		 COc1c(Cl)ccc(Cl)c1C(O)=O; COc1c(ccc(c1C(
    =O)O)Cl)Cl; Clc1ccc(Cl)c(c1OC)C(=O)O    		 3,6-dichloro-2-methoxybenzoic acid;
    Dicamba
    16949
    D3N
    ZINC000098208781    		 0 C16 H17 N2 O7 P InChI=1S/C16H17N2O7P/c19-
    12-7-14(25-13(12)8-24-26(
    21,22)23)18-11-6-2-4-9-3-
    1-5-10(15(9)11)17-16(18)2
    0/h1-6,12-14,19H,7-8H2,(H
    ,17,20)(H2,21,22,23)/t12-
    ,13+,14+/m0/s1;
    SQPAXPCPGSJUFJ-BFHYXJOUSA-N    		 c1cc2cccc3c2c(c1)NC(=O)N3C4CC(C(O4)COP(=
    O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=
    O)N2C(=O)Nc3cccc4cccc2c34; O[C@H]1C[C@@H
    ](O[C@@H]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4c
    ccc2c34; O=P(O)(O)OCC4OC(N1C(=O)Nc3c2c1c
    ccc2ccc3)CC4O; c1cc2cccc3c2c(c1)NC(=O)N3
    [C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one
    16950
    D3O    		 5 D3 O InChI=1S/H2O/h1H2/p+1/i/h
    D3;
    XLYOFNOQVPJJNP-ZRLBSURWSA-O    		 [2H][O+]([2H])[2H]; [O+]([2H])([2H])[2H] trideuteriooxidanium;
    perdeuterated oxonium
    16951
    D3P
    CHEMBL74987
    ZINC000002379561    		 0 C8 H9 N O4 InChI=1S/C8H9NO4/c9-7(8(1
    2)13)4-1-5(10)3-6(11)2-4/
    h1-3,7,10-11H,9H2,(H,12,1
    3)/t7-/m1/s1;
    HOOWCUZPEFNHDT-SSDOTTSWSA-N    		 N[CH](C(O)=O)c1cc(O)cc(O)c1; N[C@@H](C(O
    )=O)c1cc(O)cc(O)c1; c1c(cc(cc1O)O)[C@H](
    C(=O)O)N; O=C(O)C(c1cc(O)cc(O)c1)N; c1c(
    cc(cc1O)O)C(C(=O)O)N    		 (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID
    16952
    D3Q    		 2 C18 H21 N O InChI=1S/C18H21NO/c1-20-1
    6-10-5-9-15(13-16)18(17-1
    1-6-12-19-17)14-7-3-2-4-8
    -14/h2-5,7-10,13,17-19H,6
    ,11-12H2,1H3/t17-,18-/m1/
    s1;
    JABPEOHMWOYYAX-QZTJIDSGSA-N    		 COc1cccc(c1)[C@H]([C@H]2CCCN2)c3ccccc3;
    COc1cccc(c1)C(c2ccccc2)C3CCCN3; COc1cccc
    (c1)[CH]([CH]2CCCN2)c3ccccc3; COc1cccc(c
    1)[C@@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
    16953
    D3R
    CHEMBL4756418    		 4 C30 H32 N2 O6 S InChI=1S/C30H32N2O6S/c1-2
    9(2,3)38-28(35)32-15-14-3
    0(23-10-5-6-11-24(23)31-2
    7(30)34)26(32)21-9-7-8-19
    (16-21)20-12-13-22(18-33)
    25(17-20)39(4,36)37/h5-13
    ,16-17,26,33H,14-15,18H2,
    1-4H3,(H,31,34)/t26-,30-/
    m1/s1;
    WCOXMLFEWOILDZ-PDDLMNHVSA-N    		 CC(C)(C)OC(=O)N1CCC2(C1c3cccc(c3)c4ccc(c
    (c4)S(=O)(=O)C)CO)c5ccccc5NC2=O; CC(C)(C
    )OC(=O)N1CC[C@]2([C@H]1c3cccc(c3)c4ccc(c
    (c4)S(=O)(=O)C)CO)c5ccccc5NC2=O; CC(C)(C
    )OC(=O)N1CC[C]2([CH]1c3cccc(c3)c4ccc(CO)
    c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25; CC(C)
    (C)OC(=O)N1CC[C@@]2([C@H]1c3cccc(c3)c4cc
    c(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25    		 ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
    16954
    D3S    		 6 C23 H17 Cl O4 S InChI=1S/C23H17ClO4S/c24-
    17-11-5-7-13-20(17)29-21-
    19(26)14-23(28-22(21)27,1
    5-8-2-1-3-9-15)16-10-4-6-
    12-18(16)25/h1-13,25-26H,
    14H2/t23-/m0/s1;
    ARSBHTFMIZULEW-QHCPKHFHSA-N    		 OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3ccccc3
    )c4ccccc4O; c1ccc(cc1)C2(CC(=C(C(=O)O2)S
    c3ccccc3Cl)O)c4ccccc4O; c1ccc(cc1)[C@@]2
    (CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O;
    c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3
    )=O)c(c4)Cl; OC1=C(Sc2ccccc2Cl)C(=O)O[C@
    @](C1)(c3ccccc3)c4ccccc4O    		 (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
    16955
    D3T
    CHEMBL566812
    ZINC000013519271    		 32 C10 H17 N2 O13 P3 InChI=1S/C10H17N2O13P3/c1
    -6-4-12(10(14)11-9(6)13)8
    -3-2-7(23-8)5-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h4,7-8H,2-3,5H2,1H3,(H
    ,18,19)(H,20,21)(H,11,13,
    14)(H2,15,16,17)/t7-,8+/m
    0/s1;
    URGJWIFLBWJRMF-JGVFFNPUSA-N    		 CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O; CC1=CN([C@H]2CC[C@@H](
    CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2CC
    [C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O
    )(O)O; CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O    		 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
    16956
    D3U    		 1 C36 H41 N9 O15 P2 InChI=1S/C36H41N9O15P2/c1
    -17-10-21-22(11-18(17)2)4
    5-9-8-20(19-6-4-3-5-7-19)
    36(45)33(41-35(52)42-34(3
    6)51)43(21)12-23(46)27(48
    )24(47)13-57-61(53,54)60-
    62(55,56)58-14-25-28(49)2
    9(50)32(59-25)44-16-40-26
    -30(37)38-15-39-31(26)44/
    h3-11,15-16,20,23-25,27-2
    9,32,46-50H,12-14H2,1-2H3
    ,(H,53,54)(H,55,56)(H2,37
    ,38,39)(H,42,51,52)/t20-,
    23-,24+,25+,27-,28+,29+,3
    2+,36-/m0/s1;
    LTYXJNFFNLDHFB-VXYXFEBYSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34N2C
    =C[C@H]4c5ccccc5)C[C@@H]([C@@H]([C@@H](C
    OP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([
    C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O; Cc1cc
    2N(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@]6
    7[C@@H](C=CN7c2cc1C)c8ccccc8; Cc1cc2c(cc
    1C)N(C3=NC(=O)NC(=O)C34N2C=CC4c5ccccc5)C
    C(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7
    cnc8c7ncnc8N)O)O)O)O)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=CN7c2cc1C)c8
    ccccc8    		 2-PCPA derivative
    16957
    D3V    		 1 C27 H44 O3 InChI=1S/C27H44O3/c1-18(2
    )8-6-15-27(5,30)25-13-12-
    23-20(9-7-14-26(23,25)4)1
    0-11-21-16-22(28)17-24(29
    )19(21)3/h10-11,18,22-25,
    28-30H,3,6-9,12-17H2,1-2,
    4-5H3/b20-10+,21-11-/t22-
    ,23+,24+,25+,26+,27+/m1/s
    1;
    RLDKSDBKVGPMKA-YAUUYYILSA-N    		 CC(C)CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(
    CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
    )O; CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(C
    CC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=
    C; CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(C
    C(C3=C)O)O)C)O; CC(C)CCC[C](C)(O)[CH]1CC
    [CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C
    3=C    		 1a,20S-dihydroxyvitamin D3
    16958
    D3W    		 2 C18 H21 N O InChI=1S/C18H21NO/c1-20-1
    7-12-6-5-10-15(17)18(16-1
    1-7-13-19-16)14-8-3-2-4-9
    -14/h2-6,8-10,12,16,18-19
    H,7,11,13H2,1H3/t16-,18-/
    m1/s1;
    XSMYZJLQYZPORS-SJLPKXTDSA-N    		 COc1ccccc1[C@@H](c2ccccc2)[C@H]3CCCN3; C
    Oc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3; COc
    1ccccc1C(c2ccccc2)C3CCCN3; COc1ccccc1[CH
    ]([CH]2CCCN2)c3ccccc3    		 (2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine
    16959
    D3X
    CHEMBL1232074
    ZINC000058660563    		 1 C17 H26 N2 O11 S InChI=1S/C17H26N2O11S/c1-
    28-10-2-4-11(5-3-10)31(26
    ,27)19(8-13(21)18-25)6-7-
    29-17-16(24)15(23)14(22)1
    2(9-20)30-17/h2-5,12,14-1
    7,20,22-25H,6-9H2,1H3,(H,
    18,21)/t12-,14-,15+,16-,1
    7-/m1/s1;
    RBZQWZODGBMNHX-USACIQFYSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CCO[C@@H]2O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO;
    COc1ccc(cc1)[S](=O)(=O)N(CCO[CH]2O[CH](C
    O)[CH](O)[CH](O)[CH]2O)CC(=O)NO; COc1ccc
    (cc1)S(=O)(=O)N(CCO[C@H]2[C@@H]([C@H]([C
    @@H]([C@H](O2)CO)O)O)O)CC(=O)NO; COc1ccc
    (cc1)S(=O)(=O)N(CCOC2C(C(C(C(O2)CO)O)O)O
    )CC(=O)NO; O=S(=O)(c1ccc(OC)cc1)N(CCOC2O
    C(C(O)C(O)C2O)CO)CC(=O)NO    		 N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide
    16960
    D3Y
    ZINC000095920739    		 15 C19 H23 N7 O5 InChI=1S/C19H23N7O5/c20-1
    1(5-9-1-3-10(28)4-2-9)18(
    30)25-13-12(6-27)31-19(15
    (13)29)26-8-24-14-16(21)2
    2-7-23-17(14)26/h1-4,7-8,
    11-13,15,19,27-29H,5-6,20
    H2,(H,25,30)(H2,21,22,23)
    /t11-,12-,13-,15-,19-/m1/
    s1;
    GCCJIIJWAJOTAC-XDJZACDYSA-N    		 N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]2[C@@H](O
    )[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34; N[C
    H](Cc1ccc(O)cc1)C(=O)N[CH]2[CH](O)[CH](O
    [CH]2CO)n3cnc4c(N)ncnc34; c1cc(ccc1CC(C(
    =O)NC2C(OC(C2O)n3cnc4c3ncnc4N)CO)N)O; O=
    C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc
    4ccc(O)cc4; c1cc(ccc1C[C@H](C(=O)N[C@@H]
    2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO
    )N)O    		 3'-deoxy-3'-(D-tyrosylamino)adenosine
    16961
    D3Z    		 1 C9 H12 N2 O5 InChI=1S/C9H12N2O5/c1-4-6
    (13)7(14)8(16-4)11-3-2-5(
    12)10-9(11)15/h2-4,6-8,13
    -14H,1H3,(H,10,12,15)/t4-
    ,6+,7-,8-/m0/s1;
    WUBAOANSQGKRHF-UCVXFZOQSA-N    		 CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O; O=C1NC(
    =O)N(C=C1)C2OC(C(O)C2O)C; C[C@@H]1O[C@@H
    ]([C@@H](O)[C@@H]1O)N2C=CC(=O)NC2=O; C[C
    H]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O;
    C[C@H]1[C@H]([C@@H]([C@H](O1)N2C=CC(=O)N
    C2=O)O)O    		 1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
    16962
    D40    		 2 C22 H24 N2 O3 InChI=1S/C22H24N2O3/c1-21
    (2,3)27-20(26)24-14-13-22
    (18(24)15-9-5-4-6-10-15)1
    6-11-7-8-12-17(16)23-19(2
    2)25/h4-12,18H,13-14H2,1-
    3H3,(H,23,25)/t18-,22-/m0
    /s1;
    FXVLEOBGAHQNAI-AVRDEDQJSA-N    		 CC(C)(C)OC(=O)N1CCC2(C1c3ccccc3)c4ccccc4
    NC2=O; CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccc
    cc3)C(=O)Nc4ccccc24; CC(C)(C)OC(=O)N1CC[
    C@@]2([C@@H]1c3ccccc3)c4ccccc4NC2=O; CC(
    C)(C)OC(=O)N1CC[C@]2([C@@H]1c3ccccc3)C(=
    O)Nc4ccccc24    		 ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
    16963
    D41
    CHEMBL3634880
    ZINC000263620962    		 1 C16 H18 N6 O InChI=1S/C16H18N6O/c1-16(
    2,3)15-20-11(10-5-4-6-19-
    10)8-7-9(13(18)23)12(17)2
    1-14(8)22-15/h4-7,19H,1-3
    H3,(H2,18,23)(H2,17,20,21
    ,22);
    QZUNGZQACLCXSW-UHFFFAOYSA-N    		 CC(C)(C)c1nc2nc(N)c(cc2c(n1)c3[nH]ccc3)C
    (N)=O; O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)
    c3cccn3; CC(C)(C)c1nc(c2cc(c(nc2n1)N)C(=
    O)N)c3ccc[nH]3    		 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
    16964
    D42
    CHEMBL325023
    DB07622
    ZINC000000595002    		 1 C21 H23 N7 O2 S InChI=1S/C21H23N7O2S/c1-1
    1-20(31-12(2)22-11)18-16-
    17(24-25-18)13-5-4-6-14(1
    5(13)19(16)29)23-21(30)26
    -28-9-7-27(3)8-10-28/h4-6
    H,7-10H2,1-3H3,(H,24,25)(
    H2,23,26,30);
    KRKQVGZXTNLQSV-UHFFFAOYSA-N    		 CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C
    )nc5C)c4C(=O)c23; O=C(NN1CCN(C)CC1)Nc2cc
    cc3c2C(=O)c4c(nnc34)c5sc(nc5C)C; Cc1c(sc
    (n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)
    NN5CCN(CC5)C    		 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA;
    DPH-042562
    16965
    D43    		 4 C19 H26 N2 O3 InChI=1S/C19H26N2O3/c1-12
    (2)15-19(10-11-21(15)17(2
    3)24-18(3,4)5)13-8-6-7-9-
    14(13)20-16(19)22/h6-9,12
    ,15H,10-11H2,1-5H3,(H,20,
    22)/t15-,19-/m0/s1;
    PENVAQPGQMBKCU-KXBFYZLASA-N    		 CC(C)C1C2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2
    =O; CC(C)[C@H]1[C@]2(CCN1C(=O)OC(C)(C)C)
    c3ccccc3NC2=O; CC(C)[CH]1N(CC[C]12C(=O)N
    c3ccccc23)C(=O)OC(C)(C)C; CC(C)[C@@H]1N(
    CC[C@@]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C    		 ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
    16966
    D44
    CHEMBL4800372
    ZINC000004643724    		 4 C16 H16 N4 O S InChI=1S/C16H16N4OS/c1-2-
    11-6-3-4-7-12(11)18-14(21
    )10-22-16-19-13-8-5-9-17-
    15(13)20-16/h3-9H,2,10H2,
    1H3,(H,18,21)(H,17,19,20);
    LGTSSAOGGPBTGN-UHFFFAOYSA-N    		 O=C(Nc1ccccc1CC)CSc3nc2cccnc2n3; CCc1ccc
    cc1NC(=O)CSc2[nH]c3ncccc3n2; CCc1ccccc1N
    C(=O)CSc2[nH]c3c(n2)cccn3    		 N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
    16967
    D45
    CHEMBL4202524    		 7 C18 H22 N4 O4 S2 InChI=1S/C18H22N4O4S2/c1-
    21-11-19-27(23,24)17-7-5-
    13(9-15(17)21)3-4-14-6-8-
    18-16(10-14)22(2)12-20-28
    (18,25)26/h5-10,19-20H,3-
    4,11-12H2,1-2H3;
    PZUOXMWBXQXKJK-UHFFFAOYSA-N    		 CN1CNS(=O)(=O)c2c1cc(cc2)CCc3ccc4c(c3)N(
    CNS4(=O)=O)C; CN1CN[S](=O)(=O)c2ccc(CCc3
    ccc4c(c3)N(C)CN[S]4(=O)=O)cc12    		 6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide)
    16968
    D46
    CHEMBL1681798
    ZINC000043198287    		 1 C20 H19 Cl N4 O2 S2 InChI=1S/C20H19ClN4O2S2/c
    1-25-9-8-14-16(11-25)29-2
    0(24-14)19(27)23-13-5-3-2
    -4-12(13)10-22-18(26)15-6
    -7-17(21)28-15/h2-7H,8-11
    H2,1H3,(H,22,26)(H,23,27);
    LMUFNFLXBDOGET-UHFFFAOYSA-N    		 CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4cc
    c(s4)Cl)C1; C[N@@]1CCc2c(sc(n2)C(=O)Nc3c
    cccc3CNC(=O)c4ccc(s4)Cl)C1; CN1CCc2nc(sc
    2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4; Cl
    c1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)
    CN(CC4)C    		 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
    16969
    D47    		 2 C26 H19 Cl F N3 O2 S2 InChI=1S/C26H19ClFN3O2S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(32)14-26(31-25(24)33
    ,16-12-13-34-15-16)22-6-3
    -7-23(30-22)29-18-10-8-17
    (28)9-11-18/h1-13,15,24H,
    14H2,(H,29,30)(H,31,33)/t
    24-,26-/m0/s1;
    QQAHTOHBFSHZCZ-AHWVRZQESA-N    		 c1ccc(c(c1)SC2C(=O)CC(NC2=O)(c3ccsc3)c4c
    ccc(n4)Nc5ccc(cc5)F)Cl; c1(c(cccc1)SC2C(
    NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5
    )=O)Cl; c1ccc(c(c1)S[C@H]2C(=O)C[C@](NC2
    =O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)Cl; F
    c1ccc(Nc2cccc(n2)[C@]3(CC(=O)[C@H](Sc4cc
    ccc4Cl)C(=O)N3)c5cscc5)cc1; Fc1ccc(Nc2cc
    cc(n2)[C]3(CC(=O)[CH](Sc4ccccc4Cl)C(=O)N
    3)c5cscc5)cc1    		 (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
    16970
    D48
    CHEMBL205007
    ZINC000000388553    		 13 C10 H8 O2 InChI=1S/C10H8O2/c11-9-5-
    7-3-1-2-4-8(7)6-10(9)12/h
    1-6,11-12H;
    JRNGUTKWMSBIBF-UHFFFAOYSA-N    		 Oc1cc2ccccc2cc1O; c1ccc2cc(c(cc2c1)O)O naphthalene-2,3-diol
    16971
    D49    		 1 C32 H26 N4 O7 InChI=1S/C32H26N4O7/c37-2
    2(17-43-24-9-3-19(4-10-24
    )30-34-26-12-6-21(32(40)4
    1)16-28(26)36-30)13-14-42
    -23-7-1-18(2-8-23)29-33-2
    5-11-5-20(31(38)39)15-27(
    25)35-29/h1-12,15-16,22,3
    7H,13-14,17H2,(H,33,35)(H
    ,34,36)(H,38,39)(H,40,41)
    /t22-/m1/s1;
    QQYJHKTWHJAQJJ-JOCHJYFZSA-N    		 c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCC[C@
    H](COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)
    O; O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2
    )C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(
    O)=O; c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)
    OCCC(COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)
    O)O; O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n
    2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C
    (O)=O    		 2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
    16972
    D4A    		 4 C26 H18 Cl F N2 O3 S2 InChI=1S/C26H18ClFN2O3S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(31)14-26(33-25(24)32
    ,16-12-13-34-15-16)22-6-3
    -7-23(30-22)29-18-10-8-17
    (28)9-11-18/h1-13,15,31H,
    14H2,(H,29,30)/t26-/m1/s1;
    FGGVZLMILAHJIQ-AREMUKBSSA-N    		 c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3ccsc3)c
    4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccc
    cc2Cl)C(=O)O[C@](C1)(c3cscc3)c4cccc(Nc5c
    cc(F)cc5)n4; c1ccc(c(c1)SC2=C(CC(OC2=O)(
    c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1
    =C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4c
    ccc(Nc5ccc(F)cc5)n4; c1c(ccc(c1)F)Nc5ccc
    c(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O
    )n5    		 (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
    16973
    D4B    		 0 C19 H18 N3 O7 P InChI=1S/C19H18N3O7P/c1-2
    -12-3-5-13(6-4-12)7-8-14-
    10-22(19(24)21-18(14)20)1
    7-9-15(23)16(29-17)11-28-
    30(25,26)27/h1,3-6,10,15-
    17,23H,9,11H2,(H2,20,21,2
    4)(H2,25,26,27)/t15-,16+,
    17+/m0/s1;
    JCGCLKWMRGKZTM-GVDBMIGSSA-N    		 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[
    CH](O)[CH](CO[P](O)(O)=O)O3; NC1=NC(=O)N
    (C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@
    @H](CO[P](O)(O)=O)O3; C#Cc1ccc(cc1)C#CC2
    =CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)O)O;
    C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C
    [C@@H]([C@H](O3)COP(=O)(O)O)O    		 [(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    16974
    D4C
    CHEMBL5194771    		 1 C17 H14 F N5 InChI=1S/C17H14FN5/c18-12
    -4-2-1-3-10(12)9-23-8-7-1
    1-14(23)6-5-13-15(11)16(1
    9)22-17(20)21-13/h1-8H,9H
    2,(H4,19,20,21,22);
    HAPAUTSWUJUYGK-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F;
    Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1    		 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
    16975
    D4D
    CHEMBL405730
    DB02569
    ZINC000012502287    		 1 C10 H14 N2 O10 P2 InChI=1S/C10H14N2O10P2/c1
    -6-4-12(10(14)11-9(6)13)8
    -3-2-7(21-8)5-20-24(18,19
    )22-23(15,16)17/h2-4,7-8H
    ,5H2,1H3,(H,18,19)(H,11,1
    3,14)(H2,15,16,17)/t7-,8+
    /m0/s1;
    LXCAIISEDMYORY-JGVFFNPUSA-N    		 CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)
    =O)C=C2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C
    @H]2C=C[C@H](O2)CO[P@](=O)(O)OP(=O)(O)O;
    CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O
    P(=O)(O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(
    =O)NC(=O)C(=C1)C)C=C2; CC1=CN([C@@H]2O[C
    @H](CO[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O
    )NC1=O    		 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE
    16976
    D4E    		 24 C28 H35 F3 N4 O3 InChI=1S/C28H35F3N4O3/c1-
    4-18(2)25-26(37)34(19(3)2
    1-12-7-10-20-9-5-6-11-22(
    20)21)17-23-33(16-13-24(3
    6)35(23)25)27(38)32-15-8-
    14-28(29,30)31/h5-7,9-12,
    18-19,23,25H,4,8,13-17H2,
    1-3H3,(H,32,38)/t18-,19+,
    23+,25-/m0/s1;
    BAZGDIOJCKGDHH-RHDWJPPYSA-N    		 CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN
    2C(=O)NCCCC(F)(F)F)[C@H](C)c3cccc4c3cccc
    4; CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCC
    CC(F)(F)F)C(C)c3cccc4c3cccc4; CC[C@H](C)
    [C@@H]1N2[C@H](CN([C@H](C)c3cccc4ccccc34
    )C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CC[CH]
    (C)[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34)
    C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F    		 (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    16977
    D4F    		 1 C21 H20 N7 O9 P S2 InChI=1S/C21H20N7O9PS2/c2
    2-16-13-17(24-6-23-16)28(
    7-25-13)20-15(31)14(30)11
    (36-20)4-35-38(33,34)37-2
    1(32)10-5-39-18(27-10)19-
    26-9-2-1-8(29)3-12(9)40-1
    9/h1-3,6-7,10-11,14-15,20
    ,29-31H,4-5H2,(H,33,34)(H
    2,22,23,24)/t10-,11-,14-,
    15-,20-/m1/s1;
    DVLIEEOCYVGZDS-RIWZETFMSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    C(=O)[CH]4CSC(=N4)c5sc6cc(O)ccc6n5)[CH](
    O)[CH]3O; c1cc2c(cc1O)sc(n2)C3=N[C@H](CS
    3)C(=O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@
    @H](O4)n5cnc6c5ncnc6N)O)O; Nc1ncnc2n(cnc
    12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)[C@H]
    4CSC(=N4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]
    3O; c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)OP(
    =O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate;
    Luciferyl adenylate
    16978
    D4G
    CHEMBL1232076
    DB07623
    ZINC000000520134    		 4 C10 H8 N2 S2 InChI=1S/C10H8N2S2/c1-5-1
    1-6-2-9(1)13-14-10-3-7-12
    -8-4-10/h1-8H;
    UHBAPGWWRFVTFS-UHFFFAOYSA-N    		 c1cnccc1SSc2ccncc2; S(Sc1ccncc1)c2ccncc2 4,4'-DIPYRIDYL DISULFIDE
    16979
    D4H    		 2 C18 H21 N InChI=1S/C18H21N/c1-14-7-
    5-10-16(13-14)18(17-11-6-
    12-19-17)15-8-3-2-4-9-15/
    h2-5,7-10,13,17-19H,6,11-
    12H2,1H3/t17-,18+/m1/s1;
    BNKCKJVWLJSDQN-MSOLQXFVSA-N    		 Cc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3;
    Cc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3; Cc1
    cccc(c1)C(c2ccccc2)C3CCCN3; Cc1cccc(c1)[
    C@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{S})-(3-methylphenyl)-phenyl-methyl]pyrrolidine
    16980
    D4I    		 1 C31 H47 N3 O20 InChI=1S/C31H47N3O20/c1-1
    0(36)32-16-19(39)21(51-27
    -17(33-11(2)37)20(40)22-1
    4(50-27)8-46-30(4,53-22)2
    8(41)42)13(7-35)48-26(16)
    52-24-18(34-12(3)38)25(45
    -6)49-15-9-47-31(5,29(43)
    44)54-23(15)24/h13-27,35,
    39-40H,7-9H2,1-6H3,(H,32,
    36)(H,33,37)(H,34,38)(H,4
    1,42)(H,43,44)/t13-,14-,1
    5-,16-,17+,18+,19-,20-,21
    -,22-,23-,24-,25-,26+,27+
    ,30+,31+/m1/s1;
    TVHSRPKDDVTCLX-FLRWZPIQSA-N    		 CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O
    2)(C)C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H](
    [C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@@H]([C
    @@H](O[C@H]5[C@H]4O[C@@](OC5)(C)C(=O)O)O
    C)NC(=O)C)CO)O; CO[CH]1O[CH]2CO[C](C)(O[
    CH]2[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH]
    5CO[C](C)(O[CH]5[CH](O)[CH]4NC(C)=O)C(O)
    =O)[CH](O)[CH]3NC(C)=O)[CH]1NC(C)=O)C(O)
    =O; CC(=O)NC1C(O)C2OC(C)(OCC2OC1OC1C(O)C
    (NC(C)=O)C(OC1CO)OC1C(NC(C)=O)C(OC2COC(C
    )(OC12)C(=O)O)OC)C(=O)O; CC(=O)NC1C(C2C(
    COC(O2)(C)C(=O)O)OC1OC3C(OC(C(C3O)NC(=O)
    C)OC4C(C(OC5C4OC(OC5)(C)C(=O)O)OC)NC(=O)
    C)CO)O; CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@
    H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H
    ]4O[C@@H]5CO[C@@](C)(O[C@H]5[C@H](O)[C@@
    H]4NC(C)=O)C(O)=O)[C@H](O)[C@H]3NC(C)=O)
    [C@@H]1NC(C)=O)C(O)=O    		 methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
    16981
    D4J    		 3 C26 H18 Cl F N2 O3 S2 InChI=1S/C26H18ClFN2O3S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(31)14-26(30-25(24)32
    ,16-12-13-34-15-16)22-6-3
    -7-23(29-22)33-18-10-8-17
    (28)9-11-18/h1-13,15,31H,
    14H2,(H,30,32)/t26-/m0/s1;
    XFNQOQKMMIFYDK-SANMLTNESA-N    		 c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc
    3c(Cl)cccc3)O)c4cscc4)n5; c1ccc(c(c1)SC2
    =C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc
    5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1
    )(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4; c1ccc(
    c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n
    4)Oc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C
    (=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)c
    c5)n4    		 (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
    16982
    D4K    		 2 C18 H21 N O InChI=1S/C18H21NO/c1-20-1
    6-10-5-9-15(13-16)18(17-1
    1-6-12-19-17)14-7-3-2-4-8
    -14/h2-5,7-10,13,17-19H,6
    ,11-12H2,1H3/t17-,18+/m1/
    s1;
    JABPEOHMWOYYAX-MSOLQXFVSA-N    		 COc1cccc(c1)C(c2ccccc2)C3CCCN3; COc1cccc
    (c1)[CH]([CH]2CCCN2)c3ccccc3; COc1cccc(c
    1)[C@@H]([C@H]2CCCN2)c3ccccc3; COc1cccc(
    c1)[C@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
    16983
    D4L
    CHEMBL4594868    		 1 C25 H29 N7 O InChI=1S/C25H29N7O/c1-16-
    5-6-19-20(13-16)28-25(17(
    2)26-19)21-14-23-29-22(31
    -9-3-4-10-31)15-24(32(23)
    30-21)27-18-7-11-33-12-8-
    18/h5-6,13-15,18,27H,3-4,
    7-12H2,1-2H3;
    RAFDNSUMEOQXMZ-UHFFFAOYSA-N    		 Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5
    )n4n3)N6CCCC6; Cc1ccc2c(c1)nc(c(n2)C)c3c
    c4nc(cc(n4n3)NC5CCOCC5)N6CCCC6    		 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
    16984
    D4M
    CHEMBL403328
    DB04672
    ZINC000006521243    		 2 C10 H13 N2 O7 P InChI=1S/C10H13N2O7P/c1-6
    -4-12(10(14)11-9(6)13)8-3
    -2-7(19-8)5-18-20(15,16)1
    7/h2-4,7-8H,5H2,1H3,(H,11
    ,13,14)(H2,15,16,17)/t7-,
    8+/m0/s1;
    XLPGURCDSRIXFL-JGVFFNPUSA-N    		 O=C1NC(=O)N(C=C1C)C2OC(C=C2)COP(=O)(O)O;
    CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O
    ; CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO
    P(=O)(O)O; CC1=CN([CH]2O[CH](CO[P](O)(O)
    =O)C=C2)C(=O)NC1=O; CC1=CN([C@@H]2O[C@H]
    (CO[P](O)(O)=O)C=C2)C(=O)NC1=O    		 [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
    2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE;
    2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE
    16985
    D4N
    CHEMBL460962
    DB07624
    ZINC000039110046    		 4 C19 H26 F3 N3 O4 S InChI=1S/C19H26F3N3O4S/c1
    -13-11-24(12-18(7-8-18)16
    (23)26)9-10-25(13)30(28,2
    9)15-5-3-14(4-6-15)17(2,2
    7)19(20,21)22/h3-6,13,27H
    ,7-12H2,1-2H3,(H2,23,26)/
    t13-,17+/m1/s1;
    YJFULAYRAKPBCY-DYVFJYSZSA-N    		 C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@]
    (C)(O)C(F)(F)F)CC3(CC3)C(N)=O; CC1CN(CCN
    1S(=O)(=O)c2ccc(cc2)C(C)(C(F)(F)F)O)CC3(
    CC3)C(=O)N; C[CH]1CN(CCN1[S](=O)(=O)c2cc
    c(cc2)[C](C)(O)C(F)(F)F)CC3(CC3)C(N)=O;
    C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)
    [C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N; FC(F
    )(F)C(O)(c1ccc(cc1)S(=O)(=O)N3C(CN(CC2(C
    (=O)N)CC2)CC3)C)C    		 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
    16986
    D4O    		 4 C17 H22 O4 InChI=1S/C17H22O4/c1-10-3
    -2-4-11(5-10)6-14-8-12-7-
    13(18)9-15(19)16(12)17(20
    )21-14/h7,9-11,14,18-19H,
    2-6,8H2,1H3/t10-,11-,14-/
    m0/s1;
    ZGIJWPKFHHUCIH-MJVIPROJSA-N    		 C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)
    c3C(=O)O2; C[C@H]1CCC[C@@H](C1)C[C@H]2Cc
    3cc(cc(c3C(=O)O2)O)O; C[CH]1CCC[CH](C1)C
    [CH]2Cc3cc(O)cc(O)c3C(=O)O2; CC1CCCC(C1)
    CC2Cc3cc(cc(c3C(=O)O2)O)O    		 (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    16987
    D4P
    CHEMBL1232077
    DB04291
    ZINC000006667724    		 3 C8 H9 N O3 InChI=1S/C8H9NO3/c9-7(8(1
    1)12)5-1-3-6(10)4-2-5/h1-
    4,7,10H,9H2,(H,11,12)/t7-
    /m0/s1;
    LJCWONGJFPCTTL-ZETCQYMHSA-N    		 N[CH](C(O)=O)c1ccc(O)cc1; N[C@H](C(O)=O)
    c1ccc(O)cc1; O=C(O)C(N)c1ccc(O)cc1; c1cc
    (ccc1C(C(=O)O)N)O; c1cc(ccc1[C@@H](C(=O)
    O)N)O    		 (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
    16988
    D4Q
    CHEMBL4098878    		 1 C19 H19 F N4 O S InChI=1S/C19H19FN4OS/c20-
    12-4-1-3-11(7-12)16-8-14-
    17(26-16)15(18(21)25)10-2
    3-19(14)24-13-5-2-6-22-9-
    13/h1,3-4,7-8,10,13,22H,2
    ,5-6,9H2,(H2,21,25)(H,23,
    24)/t13-/m0/s1;
    YTDCGNUVVIXLSO-ZDUSSCGKSA-N    		 c1cc(cc(c1)F)c2cc3c(s2)c(cnc3N[C@H]4CCCN
    C4)C(=O)N; NC(=O)c1cnc(N[C@H]2CCCNC2)c3c
    c(sc13)c4cccc(F)c4; c1cc(cc(c1)F)c2cc3c(
    s2)c(cnc3NC4CCCNC4)C(=O)N; NC(=O)c1cnc(N
    [CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4    		 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
    16989
    D4R
    CHEMBL403893
    ZINC000053199482    		 3 C19 H21 N O3 InChI=1S/C19H21NO3/c1-20-
    9-8-19-12-5-7-15(22-3)18(
    19)23-17-14(21-2)6-4-11(1
    6(17)19)10-13(12)20/h4-7,
    13,18H,8-10H2,1-3H3/t13-,
    18+,19+/m1/s1;
    FQXXSQDCDRQNQE-VMDGZTHMSA-N    		 CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=CC=C3[C@H
    ]1C5)OC)OC; COC1=CC=C2[CH]3Cc4ccc(OC)c5O
    [CH]1[C]2(CCN3C)c45; CN1CCC23c4c5ccc(c4O
    C2C(=CC=C3C1C5)OC)OC; COC1=CC=C2[C@H]3Cc
    4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45    		 (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;
    Thebaine
    16990
    D4S    		 8 C21 H16 Cl N O3 S2 InChI=1S/C21H16ClNO3S2/c2
    2-16-6-1-2-7-18(16)28-19-
    17(24)11-21(26-20(19)25,1
    4-8-9-27-12-14)13-4-3-5-1
    5(23)10-13/h1-10,12,24H,1
    1,23H2/t21-/m1/s1;
    UHNGEDKMVUGEAD-OAQYLSRUSA-N    		 c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc
    3)=O)c(c4)Cl; c1ccc(c(c1)SC2=C(CC(OC2=O)
    (c3cccc(c3)N)c4ccsc4)O)Cl; Nc1cccc(c1)[C
    @]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4;
    c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c
    3)N)c4ccsc4)O)Cl; Nc1cccc(c1)[C]2(CC(=C(
    Sc3ccccc3Cl)C(=O)O2)O)c4cscc4    		 (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
    16991
    D4T
    CHEMBL485652
    DB02887    		 19 C10 H15 N2 O13 P3 InChI=1S/C10H15N2O13P3/c1
    -6-4-12(10(14)11-9(6)13)8
    -3-2-7(23-8)5-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h2-4,7-8H,5H2,1H3,(H,1
    8,19)(H,20,21)(H,11,13,14
    )(H2,15,16,17)/t7-,8+/m0/
    s1;
    ODSQODTUNULBHF-JGVFFNPUSA-N    		 CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@
    ](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O; CC
    1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)O; CC1=CN(C(=O)NC1=O)[C@H]
    2C=C[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP
    (=O)(O)O; CC1=CN([CH]2O[CH](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O    		 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE
    16992
    D4U    		 4 C16 H20 O4 InChI=1S/C16H20O4/c17-12-
    7-11-8-13(6-10-4-2-1-3-5-
    10)20-16(19)15(11)14(18)9
    -12/h7,9-10,13,17-18H,1-6
    ,8H2/t13-/m0/s1;
    DGZHGFFAXFRYBW-ZDUSSCGKSA-N    		 c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O; Oc1cc
    (O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1; Oc1cc(O
    )c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1; c1c(cc(
    c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O    		 (3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    16993
    D4V
    CHEMBL4548076
    ZINC000008580061    		 2 C6 H7 N O InChI=1S/C6H7NO/c1-5-3-2-
    4-7-6(5)8/h2-4H,1H3,(H,7,
    8);
    MVKDNXIKAWKCCS-UHFFFAOYSA-N    		 Cc1cccnc1O; c1nc(O)c(cc1)C 3-methylpyridin-2-ol;
    (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
    16994
    D4W    		 1 C15 H11 Cl N2 O2 InChI=1S/C15H11ClN2O2/c16
    -12-3-1-2-4-14(12)18-13(7
    -8-17-18)11-6-5-10(19)9-1
    5(11)20/h1-9,19-20H;
    NXZPXDLYOVGQMR-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl; c1ccc(c
    (c1)n2c(ccn2)c3ccc(cc3O)O)Cl    		 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
    16995
    D4X    		 2 C17 H23 N O3 InChI=1S/C17H23NO3/c1-10-
    3-2-4-11(5-10)6-13-7-12-8
    -14(19)9-15(20)16(12)17(2
    1)18-13/h8-11,13,19-20H,2
    -7H2,1H3,(H,18,21)/t10-,1
    1-,13-/m0/s1;
    YKYWGEWGZHSEGR-GVXVVHGQSA-N    		 C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(
    =O)N2)O)O; C[CH]1CCC[CH](C1)C[CH]2Cc3cc(
    O)cc(O)c3C(=O)N2; CC1CCCC(C1)CC2Cc3cc(cc
    (c3C(=O)N2)O)O; C[C@H]1CCC[C@@H](C1)C[C@
    H]2Cc3cc(O)cc(O)c3C(=O)N2    		 (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
    16996
    D4Y
    ZINC000000111128    		 1 C8 H6 F N O2 InChI=1S/C8H6FNO2/c9-4-1-
    2-6-5(3-4)7(11)8(12)10-6/
    h1-3,7,11H,(H,10,12)/t7-/
    m0/s1;
    XYDTZHMQTYEJQN-ZETCQYMHSA-N    		 c1cc2c(cc1F)C(C(=O)N2)O; c1cc2c(cc1F)[C@
    @H](C(=O)N2)O; c12C(C(=O)Nc1ccc(c2)F)O;
    O[C@@H]1C(=O)Nc2ccc(F)cc12; O[CH]1C(=O)N
    c2ccc(F)cc12    		 (3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
    16997
    D4Z
    CHEMBL4096683    		 1 C20 H22 N4 O InChI=1S/C20H22N4O/c21-20
    (25)15-8-9-17(23-14-7-4-1
    0-22-12-14)16-11-18(24-19
    (15)16)13-5-2-1-3-6-13/h1
    -3,5-6,8-9,11,14,22-24H,4
    ,7,10,12H2,(H2,21,25)/t14
    -/m0/s1;
    AQEDGKFVSWOMSY-AWEZNQCLSA-N    		 c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@
    H]4CCCNC4; c1ccc(cc1)c2cc3c(ccc(c3[nH]2)
    C(=O)N)NC4CCCNC4; NC(=O)c1ccc(N[C@H]2CCC
    NC2)c3cc([nH]c13)c4ccccc4; NC(=O)c1ccc(N
    [CH]2CCCNC2)c3cc([nH]c13)c4ccccc4    		 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
    16998
    D50
    CHEMBL1614912
    ZINC000064744337    		 1 C23 H30 N2 O5 InChI=1S/C23H30N2O5/c1-15
    (2)12-20(23(28)29)25-22(2
    7)21(26)19(24)13-16-8-10-
    18(11-9-16)30-14-17-6-4-3
    -5-7-17/h3-11,15,19-21,26
    H,12-14,24H2,1-2H3,(H,25,
    27)(H,28,29)/t19-,20+,21+
    /m1/s1;
    UUNNUENETDBNPB-HKBOAZHASA-N    		 CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OC
    c2ccccc2)cc1)C(O)=O; CC(C)C[C@@H](C(=O)O
    )NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OCc2ccccc
    2)N)O; CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](
    N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O; O=C(O)C(
    NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)CC(C
    )C; CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)
    OCc2ccccc2)N)O    		 N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-leucine;
    Bestatin derivative 7d
    16999
    D51
    ZINC000263620981    		 1 C37 H48 N10 O15 P2 InChI=1S/C37H48N10O15P2/c
    1-17-9-21-22(10-18(17)2)4
    7-36(3,39)11-20(19-7-5-4-
    6-8-19)37(47)33(43-35(54)
    44-34(37)53)45(21)12-23(4
    8)27(50)24(49)13-59-63(55
    ,56)62-64(57,58)60-14-25-
    28(51)29(52)32(61-25)46-1
    6-42-26-30(38)40-15-41-31
    (26)46/h4-10,15-16,20,23-
    25,27-29,32-33,48-52H,11-
    14,39H2,1-3H3,(H,55,56)(H
    ,57,58)(H2,38,40,41)(H2,4
    3,44,53,54)/t20-,23-,24+,
    25+,27-,28+,29+,32+,33-,3
    6+,37-/m0/s1;
    RMTTXOYQSVKKLC-TYNASPPKSA-N    		 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)[CH]6NC(=O)NC(=O)[C]67[
    CH](C[C](C)(N)N7c2cc1C)c8ccccc8; Cc1cc2c
    (cc1C)N3C(CC(C34C(N2CC(C(C(COP(=O)(O)OP(
    =O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)
    O)O)NC(=O)NC4=O)c8ccccc8)(C)N; O=C4NC(=O
    )NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C34
    5)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OC
    C8OC(n7cnc6c(ncnc67)N)C(O)C8O; 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)n
    4cnc5c(N)ncnc45)[C@@H]6NC(=O)NC(=O)[C@]6
    7[C@@H](C[C@](C)(N)N7c2cc1C)c8ccccc8; Cc
    1cc2c(cc1C)N3[C@@](CC([C@@]34[C@H](N2C[C
    @@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC
    [C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncn
    c7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8)(C)N    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
    17000
    D52
    ZINC000263620257    		 1 C42 H50 N10 O15 P2 InChI=1S/C42H50N10O15P2/c
    1-22-15-26-27(16-23(22)2)
    52(42(44,25-11-7-4-8-12-2
    5)14-13-24-9-5-3-6-10-24)
    32-38(48-41(59)49-39(32)5
    8)50(26)17-28(53)33(55)29
    (54)18-64-68(60,61)67-69(
    62,63)65-19-30-34(56)35(5
    7)40(66-30)51-21-47-31-36
    (43)45-20-46-37(31)51/h3-
    12,15-16,20-21,28-30,32-3
    5,40,53-57H,13-14,17-19,4
    4H2,1-2H3,(H,60,61)(H,62,
    63)(H2,43,45,46)(H,49,58,
    59)/t28-,29+,30+,32-,33-,
    34+,35+,40+,42-/m0/s1;
    AZOWZKANNHCUOJ-VIIZLGSKSA-N    		 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)[CH]6N(c
    2cc1C)[C](N)(CCc7ccccc7)c8ccccc8; O=C4NC
    (=O)N=C5N(c1cc(c(cc1N(C(c2ccccc2)(N)CCc3
    ccccc3)C45)C)C)CC(O)C(O)C(O)COP(=O)(O)OP
    (=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O;
    Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C
    (COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c
    5ncnc6N)O)O)O)O)O)C(CCc7ccccc7)(c8ccccc8
    )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@H]6N(c2cc1C)[C@@](N)(CCc7ccccc7)c
    8ccccc8; Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C
    3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O
    )(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc
    6c5ncnc6N)O)O)O)O)O)[C@@](CCc7ccccc7)(c8
    ccccc8)N    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    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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