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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18001 A3X 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-6
    (12-13-10(11)16)7-3-4-8(1
    4)9(5-7)15-2/h3-5,14H,1-2
    H3,(H3,11,13,16)/b12-6+;
    LSGUOKMONPPTRD-WUXMJOGZSA-N    		 CC(=NNC(=S)N)c1ccc(c(c1)OC)O; C/C(=N\NC(
    =S)N)/c1ccc(c(c1)OC)O; COc1cc(ccc1O)C(C)
    =NNC(N)=S; COc1cc(ccc1O)\C(C)=N\NC(N)=S    		 N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone;
    1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
    18002 A3Y 2 C19 H26 F3 N5 O2 InChI=1S/C19H26F3N5O2/c20
    -19(21,22)16-10-17(26-6-4
    -25(5-7-26)8-9-28)24-18(1
    5(16)11-23)27-3-1-2-14(12
    -27)13-29/h10,14,28-29H,1
    -9,12-13H2/t14-/m0/s1;
    XNJVLRJGPUMHDH-AWEZNQCLSA-N    		 c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)
    CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C#N
    )c(n2)N3CCC[C@H](CO)C3)C(F)(F)F; N3(CCN(
    c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC
    3)CCO; c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C
    3)CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C
    #N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F    		 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    18003 A3Z 1 C15 H27 N2 O8 P S InChI=1S/C15H27N2O8PS/c1-
    4-5-12(19)27-9-8-16-11(18
    )6-7-17-14(21)13(20)15(2,
    3)10-25-26(22,23)24/h4-5,
    13,20H,6-10H2,1-3H3,(H,16
    ,18)(H,17,21)(H2,22,23,24
    )/b5-4+/t13-/m0/s1;
    NQHWDUVVQOKJBX-IHVVCDCBSA-N    		 CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)O)O; CC=CC(=O)SCCNC(=O)CCNC(=O)[CH]
    (O)C(C)(C)CO[P](O)(O)=O; C/C=C/C(=O)SCCN
    C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=
    O; C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)COP(=O)(O)O)O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
    18004 A40
    ZINC000058638479    		 0 C11 H17 N6 O6 P InChI=1S/C11H17N6O6P/c1-1
    3-11-15-9(12)8-10(16-11)1
    7(4-14-8)7-2-5(18)6(23-7)
    3-22-24(19,20)21/h4-7,18H
    ,2-3H2,1H3,(H2,19,20,21)(
    H3,12,13,15,16)/t5-,6+,7+
    /m0/s1;
    CADXCCUKYVHUJO-RRKCRQDMSA-N    		 CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3)c2n1; CNc1nc(c2c(n1)n(cn2)
    [C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N;
    CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O)N; CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3)c2n1; O=P(O)(O)OCC3OC(n
    2cnc1c(nc(nc12)NC)N)CC3O    		 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
    18005 A41
    CHEMBL378927
    DB07313
    ZINC000014964411    		 1 C14 H13 N O4 S InChI=1S/C14H13NO4S/c1-10
    -7-8-13(12(9-10)14(16)17)
    15-20(18,19)11-5-3-2-4-6-
    11/h2-9,15H,1H3,(H,16,17);
    HXQLTRSIZRSFTR-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2; Cc1
    ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccccc2; Cc1c
    cc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O    		 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
    18006 A42
    CHEMBL207994
    DB07314
    ZINC000014956359    		 1 C14 H12 Cl N5 O3 InChI=1S/C14H12ClN5O3/c1-
    22-11-4-12(23-2)10(3-9(11
    )15)19-14(21)20-13-7-17-8
    (5-16)6-18-13/h3-4,6-7H,1
    -2H3,(H2,18,19,20,21);
    URQYPXQXSVUVRG-UHFFFAOYSA-N    		 N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC;
    COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC;
    COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl    		 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
    18007 A43
    ZINC000058632620    		 0 C10 H15 N6 O5 P InChI=1S/C10H15N6O5P/c11-
    5-1-7(21-6(5)2-20-22(17,1
    8)19)16-4-15-8-9(12)13-3-
    14-10(8)16/h3-7H,1-2,11H2
    ,(H2,12,13,14)(H2,17,18,1
    9)/t5-,6+,7+/m0/s1;
    CQMGILZSAPHZQF-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)O)N)N; O=P(O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)CC3N; N[CH]1C[CH](O[CH]1CO[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n
    (cn2)C3CC(C(O3)COP(=O)(O)O)N)N; N[C@H]1C
    [C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)n
    cnc23    		 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
    18008 A44
    ZINC000058632852    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    3-2-3-24-10-9(19)7(4-25-2
    7(20,21)22)26-13(10)18-6-
    17-8-11(14)15-5-16-12(8)1
    8/h5-7,9-10,13,19H,2-4H2,
    1H3,(H2,14,15,16)(H2,20,2
    1,22)/t7-,9-,10-,13-/m1/s
    1;
    SZPMFMOOEUYAMU-QYVSTXNMSA-N    		 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1n2cnc3c(N)ncnc23; COCCOC1C(C(OC1
    n2cnc3c2ncnc3N)COP(=O)(O)O)O; O=P(O)(O)O
    CC3OC(n2cnc1c(ncnc12)N)C(OCCOC)C3O; COCC
    O[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc
    3N)COP(=O)(O)O)O; COCCO[CH]1[CH](O)[CH](
    CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23    		 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
    18009 A45
    CHEMBL265758
    DB01906
    ZINC000006535065    		 1 C11 H8 N6 O3 InChI=1S/C11H8N6O3/c12-11
    -13-8-7(9(18)14-11)15-17(
    16-8)6-3-1-2-5(4-6)10(19)
    20/h1-4H,(H,19,20)(H3,12,
    13,14,16,18);
    KNLLRZNGRRRPEW-UHFFFAOYSA-N    		 Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O; O=C
    (O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N; c1cc(c
    c(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O    		 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
    18010 A46
    DB07315
    ZINC000013975043    		 4 C17 H15 Cl N2 O3 InChI=1S/C17H15ClN2O3/c18
    -12-3-6-14-11(7-12)8-15(2
    0-14)17(23)19-13-4-1-10(2
    -5-13)16(22)9-21/h1-8,16,
    20-22H,9H2,(H,19,23)/t16-
    /m0/s1;
    SHCHFGSUYJUEBR-INIZCTEOSA-N    		 OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3
    c2)cc1; OC[CH](O)c1ccc(NC(=O)c2[nH]c3ccc
    (Cl)cc3c2)cc1; c1cc(ccc1[C@H](CO)O)NC(=O
    )c2cc3cc(ccc3[nH]2)Cl; Clc1cc2c(cc1)nc(c
    2)C(=O)Nc3ccc(cc3)C(O)CO; c1cc(ccc1C(CO)
    O)NC(=O)c2cc3cc(ccc3[nH]2)Cl    		 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
    18011 A47
    ZINC000058632856    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-15-10-9-11(13-4-12-10)1
    6(5-14-9)8-2-6(17)7(23-8)
    3-22-24(18,19)20/h4-8,17H
    ,2-3H2,1H3,(H,12,13,15)(H
    2,18,19,20)/t6-,7+,8+/m0/
    s1;
    QJYOZLCAFJUNMR-XLPZGREQSA-N    		 CONc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O; CONc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([
    C@H](O3)COP(=O)(O)O)O; CONc1ncnc2n(cnc12
    )[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; CON
    c1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c2n
    cnc1NOC)CC3O    		 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
    18012 A48
    CHEMBL1230722
    ZINC000195359629    		 2 C26 H29 B F3 N O InChI=1S/C26H29BF3NO/c1-1
    6-11-18(3)24(19(4)12-16)2
    7(25-20(5)13-17(2)14-21(2
    5)6)31(15-26(28,29)30)22-
    7-9-23(32)10-8-22/h7-14,3
    2H,15H2,1-6H3;
    DWBQXWOHSLDMOS-UHFFFAOYSA-N    		 Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(
    C)cc(C)cc3C)c(C)c1; B(c1c(cc(cc1C)C)C)(c
    2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O;
    FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C
    )c3c(cc(cc3C)C)C    		 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL;
    (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE
    18013 A49
    CHEMBL453620
    DB07316
    ZINC000037868583    		 1 C23 H30 F3 N3 O3 InChI=1S/C23H30F3N3O3/c1-
    21(32,23(24,25)26)16-4-2-
    15(3-5-16)19(30)29(17-6-7
    -17)18-8-12-28(13-9-18)14
    -22(10-11-22)20(27)31/h2-
    5,17-18,32H,6-14H2,1H3,(H
    2,27,31)/t21-/m0/s1;
    FAVXIEFZKPJZRT-NRFANRHFSA-N    		 C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3
    )CC4(CC4)C(N)=O)C(F)(F)F; C[C@](O)(c1ccc
    (cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)
    =O)C(F)(F)F; CC(c1ccc(cc1)C(=O)N(C2CC2)C
    3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O; FC(
    F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=
    O)N)CC2)CC3)C4CC4)C; C[C@](c1ccc(cc1)C(=
    O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)
    (F)F)O    		 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
    18014 A4A
    CHEMBL603073    		 0 C16 H9 N O3 InChI=1S/C16H9NO3/c18-16-
    10-6-12-15(20-7-19-12)14-
    9-4-2-1-3-8(9)5-11(17-16)
    13(10)14/h1-6H,7H2,(H,17,
    18);
    KPVDACWQNCRKTG-UHFFFAOYSA-N    		 O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24; c1ccc2c
    (c1)cc3c4c2c5c(cc4C(=O)N3)OCO5; O=C3Nc4c
    2c(c1OCOc1cc23)c5c(c4)cccc5    		 [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one;
    Aristolactam II
    18015 A4B
    CHEMBL4225463    		 1 C14 H14 Cl N O InChI=1S/C14H14ClNO/c1-17
    -14-5-3-2-4-12(14)11-7-6-
    10(9-16)8-13(11)15/h2-8H,
    9,16H2,1H3;
    LRYGKGSWWOPVKM-UHFFFAOYSA-N    		 COc1ccccc1c2ccc(cc2Cl)CN; COc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
    18016 A4C
    CHEMBL345716
    ZINC000027653455    		 0 C42 H50 N8 O2 InChI=1S/C42H50N8O2/c1-49
    (2)27-25-45-41(51)33-19-1
    3-17-31-37(29-15-7-9-21-3
    5(29)47-39(31)33)43-23-11
    -5-6-12-24-44-38-30-16-8-
    10-22-36(30)48-40-32(38)1
    8-14-20-34(40)42(52)46-26
    -28-50(3)4/h7-10,13-22H,5
    -6,11-12,23-28H2,1-4H3,(H
    ,43,47)(H,44,48)(H,45,51)
    (H,46,52);
    ATHNVLFOCKEETH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCC
    Nc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C; CN(C
    )CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c
    (cccc35)C(=O)NCCN(C)C)c6ccccc6nc12; O=C(
    NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCC
    Nc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6    		 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE}
    18017 A4D
    CHEMBL1230723
    ZINC000005139067    		 5 C10 H13 N5 O3 S InChI=1S/C10H13N5O3S/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(1-19)18-1
    0/h2-4,6-7,10,16-17,19H,1
    H2,(H2,11,12,13)/t4-,6-,7
    -,10-/m1/s1;
    HLJHWWUZHBUUAC-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](
    O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CS
    )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)CS)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[
    C@@H]([C@@H]([C@H](O3)CS)O)O)N; n2c1c(nc
    nc1n(c2)C3OC(C(O)C3O)CS)N    		 5'-thioadenosine
    18018 A4E 2 C30 H43 F N5 O3 InChI=1S/C30H42FN5O3/c1-2
    0-14-35(25(13-32-20)15-34
    -9-10-39-18-21(34)2)16-28
    (38)36-19-30(3,4)29-27(36
    )12-23(26(17-37)33-29)11-
    22-5-7-24(31)8-6-22/h5-8,
    12,20-21,25,32,37H,9-11,1
    3-19H2,1-4H3/p+1/t20-,21-
    ,25-/m1/s1;
    YCXOHEXZVKOGEV-DNRQZRRGSA-O    		 CC1CN(C(C[NH2+]1)CN2CCOCC2C)CC(=O)N3CC(c
    4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C[C@@H]
    1CN([C@H](C[NH2+]1)CN2CCOC[C@H]2C)CC(=O)
    N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C
    [C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4c
    cc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H
    ]5C; C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(
    Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[
    CH]5C    		 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
    18019 A4F
    CHEMBL1315872
    ZINC000005223920    		 1 C20 H13 N O5 InChI=1S/C20H13NO5/c21-10
    -1-4-13(16(7-10)20(24)25)
    19-14-5-2-11(22)8-17(14)2
    6-18-9-12(23)3-6-15(18)19
    /h1-9,22H,21H2,(H,24,25);
    UTUYQGGHTUQHQQ-UHFFFAOYSA-N    		 Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4c
    c(O)ccc24; c1cc(c(cc1N)C(=O)O)C2=C3C=CC(
    =O)C=C3Oc4c2ccc(c4)O; OC(c1cc(N)ccc1C2=C
    4C=CC(C=C4Oc3c2ccc(c3)O)=O)=O    		 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid;
    5-aminofluorescein
    18020 A4G
    CHEMBL4086173    		 3 C13 H18 N4 O InChI=1S/C13H18N4O/c1-9-5
    -14-12-11(9)13(16-8-15-12
    )17-4-2-3-10(6-17)7-18/h5
    ,8,10,18H,2-4,6-7H2,1H3,(
    H,14,15,16)/t10-/m1/s1;
    YDGQZYCXWPQCTM-SNVBAGLBSA-N    		 Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12; n2
    c1ncc(C)c1c(nc2)N3CCCC(CO)C3; Cc1c[nH]c2
    c1c(ncn2)N3CCCC(C3)CO; Cc1c[nH]c2c1c(ncn
    2)N3CCC[C@H](C3)CO; Cc1c[nH]c2ncnc(N3CCC
    [CH](CO)C3)c12    		 [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
    18021 A4H 1 C17 H22 O4 InChI=1S/C17H22O4/c1-11-8
    -14(18)10-16(2,3)17(11,21
    )7-6-13(9-15(19)20)12-4-5
    -12/h6-9,12,21H,4-5,10H2,
    1-3H3,(H,19,20)/b7-6+,13-
    9+/t17-/m1/s1;
    HKEUSUYMMUPOQP-PZUGTFMISA-N    		 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C2C
    C2)O)(C)C; CC1=CC(=O)CC(C)(C)[C]1(O)C=CC
    (=CC(O)=O)C2CC2; CC1=CC(=O)CC(C1(C=CC(=C
    C(=O)O)C2CC2)O)(C)C; CC1=CC(=O)CC(C)(C)[
    C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2    		 (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
    18022 A4I
    CHEMBL1201182
    DB06287    		 8 C56 H87 N O16 InChI=1S/C56H87NO16/c1-33
    -17-13-12-14-18-34(2)45(6
    8-9)29-41-22-20-39(7)56(6
    7,73-41)51(63)52(64)57-24
    -16-15-19-42(57)53(65)71-
    46(30-43(60)35(3)26-38(6)
    49(62)50(70-11)48(61)37(5
    )25-33)36(4)27-40-21-23-4
    4(47(28-40)69-10)72-54(66
    )55(8,31-58)32-59/h12-14,
    17-18,26,33,35-37,39-42,4
    4-47,49-50,58-59,62,67H,1
    5-16,19-25,27-32H2,1-11H3
    /b14-12+,17-13+,34-18+,38
    -26+/t33-,35-,36-,37-,39-
    ,40+,41+,42+,44-,45+,46+,
    47-,49-,50+,56-/m1/s1;
    CBPNZQVSJQDFBE-FUXHJELOSA-N    		 CC(CO)(CO)C(=O)OC1CCC(CC1OC)CC(C)C1OC(=O
    )C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC
    =CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(
    =O)C1)CCC2C; CO[C@@H]1C[C@@H](CC[C@H]1OC
    (=O)C(C)(CO)CO)C[C@@H](C)[C@@H]2CC(=O)[C
    @H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C
    @H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C
    @@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4
    CCCC[C@H]4C(=O)O2)OC; CC1CCC2CC(C(=CC=CC
    =CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
    CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC
    )OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC; CO[
    CH]1C[CH](CC[CH]1OC(=O)C(C)(CO)CO)C[CH](
    C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC
    )C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[
    CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[
    CH]4C(=O)O2)OC; C[C@@H]1CC[C@H]2C[C@@H](
    /C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([
    C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@
    H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C
    [C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(C
    O)CO)C)/C)O)OC)C)C)/C)OC    		 (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;
    Temsirolimus
    18023 A4J
    CHEMBL4070442    		 2 C16 H19 F3 N4 O3 InChI=1S/C16H19F3N4O3/c1-
    15(26)2-3-22(8-15)14-9(5-
    20)10(16(17,18)19)4-13(21
    -14)23-6-11(24)12(25)7-23
    /h4,11-12,24-26H,2-3,6-8H
    2,1H3/t11-,12-,15-/m0/s1;
    FAXXYODRCHXHTQ-HUBLWGQQSA-N    		 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3
    C[CH](O)[CH](O)C3; C[C@]1(O)CCN(C1)c2nc(
    cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3
    ; N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#
    N)N3CCC(C)(C3)O; CC1(CCN(C1)c2c(c(cc(n2)
    N3CC(C(C3)O)O)C(F)(F)F)C#N)O; C[C@@]1(CC
    N(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)
    C(F)(F)F)C#N)O    		 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    18024 A4K 1 C15 H15 F3 O4 InChI=1S/C15H15F3O4/c1-9-
    6-11(19)8-13(2,3)14(9,22)
    5-4-10(7-12(20)21)15(16,1
    7)18/h6-7,22H,8H2,1-3H3,(
    H,20,21)/b10-7+/t14-/m1/s
    1;
    CQNKVZZCXKPIPC-DNGMOHDESA-N    		 CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O
    )(C)C; CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)
    O)/C(F)(F)F)O)(C)C; CC1=CC(=O)CC(C)(C)[C
    @@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F; CC1=CC(
    =O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F    		 (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
    18025 A4L 0 C46 H73 Cl N11 O7 InChI=1S/C46H72ClN11O7/c1
    -30(60)53-39(16-7-12-26-5
    2-42-34-20-18-31(47)27-41
    (34)54-36-21-19-33(65-2)2
    8-35(36)42)45(63)55-37(14
    -4-9-23-49)43(61)44(62)38
    (15-5-10-24-50)56-46(64)4
    0(17-6-11-25-51)58-57-32(
    29-59)13-3-8-22-48/h18-21
    ,27-29,32,37-40,57-58H,3-
    17,22-26,48-51H2,1-2H3,(H
    ,52,54)(H,53,60)(H,55,63)
    (H,56,64)/p+1/t32?,37?,38
    ?,39-,40?/m1/s1;
    UBQMMWHASWFFFO-QDCRQMTFSA-O    		 COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(
    C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(
    =O)C(CCCCN)NNC(CCCCN)C=O)c2c1; COc1ccc2[
    nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(
    =O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CC
    CCN)NNC(CCCCN)C=O)c2c1; CC(=O)NC(CCCCNc1
    c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(C
    CCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC
    (CCCCN)C=O; CC(=O)N[C@H](CCCCNc1c2ccc(cc
    2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN
    )C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN
    )NN[C@@H](CCCCN)C=O; O=CC(NNC(C(=O)NC(C(
    =O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC
    )ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCC
    N)CCCCN    		 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
    18026 A4M
    CHEMBL4439045    		 1 C26 H38 N10 O InChI=1S/C26H38N10O/c1-18
    -29-24(27)23-25(30-18)36(
    17-28-23)21-15-35(16-21)2
    6(37)22-13-20(32(2)31-22)
    14-33-9-11-34(12-10-33)19
    -7-5-3-4-6-8-19/h13,17,19
    ,21H,3-12,14-16H2,1-2H3,(
    H2,27,29,30);
    YBGLVGMKTGYRQH-UHFFFAOYSA-N    		 Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n
    4)C)CN5CCN(CC5)C6CCCCCC6)N; c21c(nc(nc1n
    (cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(
    C)n5)=O)C6)C)N; Cn1nc(cc1CN2CCN(CC2)C3CC
    CCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56    		 [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
    18027 A4N
    CHEMBL4227626    		 4 C14 H14 Cl N InChI=1S/C14H14ClN/c1-10-
    4-2-3-5-12(10)13-7-6-11(9
    -16)8-14(13)15/h2-8H,9,16
    H2,1H3;
    KEDHDUMTTSHKCU-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(cc2Cl)CN; Cc1ccccc1c2ccc(
    CN)cc2Cl    		 [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
    18028 A4O
    CHEMBL243127
    ZINC000000130919    		 1 C8 H9 N3 O2 S InChI=1S/C8H9N3O2S/c9-8(1
    4)11-10-4-5-1-2-6(12)3-7(
    5)13/h1-4,12-13H,(H3,9,11
    ,14)/b10-4+;
    DZTQPWJXTVXKJK-ONNFQVAWSA-N    		 NC(=S)NN=Cc1ccc(O)cc1O; c1cc(c(cc1O)O)C=
    NNC(=S)N; c1cc(c(cc1O)O)/C=N/NC(=S)N; NC
    (=S)N/N=C/c1ccc(O)cc1O    		 N-(2,4-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
    18029 A4P
    DB04158
    ZINC000098208626    		 1 C17 H24 N10 O17 P4 InChI=1S/C17H24N10O17P4/c
    18-12-8-14(22-4-21-12)27(
    5-23-8)16-11(29)10(28)7(4
    1-16)3-40-46(33,34)43-48(
    37,38)44-47(35,36)42-45(3
    1,32)39-2-6-1-20-13-9(24-
    6)15(30)26-17(19)25-13/h4
    -5,7,10-11,16,28-29H,1-3H
    2,(H,31,32)(H,33,34)(H,35
    ,36)(H,37,38)(H2,18,21,22
    )(H4,19,20,25,26,30)/t7-,
    10-,11-,16-/m1/s1;
    ZKRKFZJAQKKHKL-SUGPNEFASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@]
    (=O)(O)O[P@@](=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N; O=C2NC(=NC=1NCC(=NC=12)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5OC
    (n4cnc3c(ncnc34)N)C(O)C5O)N; NC1=NC2=C(N
    =C(CN2)CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)C(=O)N1; NC1=NC2=C(N=C(C
    N2)CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(
    =O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N1; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)OP(=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N    		 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
    18030 A4Q
    CHEMBL4224990    		 3 C15 H16 Cl N InChI=1S/C15H16ClN/c1-2-1
    2-5-3-4-6-13(12)14-8-7-11
    (10-17)9-15(14)16/h3-9H,2
    ,10,17H2,1H3;
    VCAZMKAHPZWESR-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CN; CCc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
    18031 A4R
    CHEMBL4238063    		 2 C26 H39 N5 O S InChI=1S/C26H39N5OS/c1-17
    (2)25-29-28-18(3)31(25)22
    -15-20-10-11-21(16-22)30(
    20)13-12-23(24-9-6-14-33-
    24)27-26(32)19-7-4-5-8-19
    /h6,9,14,17,19-23H,4-5,7-
    8,10-13,15-16H2,1-3H3,(H,
    27,32)/t20-,21+,22-,23-/m
    0/s1;
    FKHCEPANSGYZPM-BJESRGMDSA-N    		 CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC
    [CH](NC(=O)C4CCCC4)c5sccc5; Cc1nnc(n1C2C
    C3CCC(C2)N3CCC(c4cccs4)NC(=O)C5CCCC5)C(C
    )C; CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H]
    (C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5; Cc1
    nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4
    cccs4)NC(=O)C5CCCC5)C(C)C; Cc1nnc(n1C2CC
    3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)
    C    		 N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
    18032 A4S
    CHEMBL2009270    		 1 C16 H25 N O7 P2 InChI=1S/C16H25NO7P2/c1-1
    4(11-12-23-26(21,22)24-25
    (18,19)20)7-6-8-15(2)13-1
    7-16-9-4-3-5-10-16/h3-5,8
    -11,17H,6-7,12-13H2,1-2H3
    ,(H,21,22)(H2,18,19,20)/b
    14-11+,15-8+;
    HODAIPJPJAZJEY-GGQZXFEVSA-N    		 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc
    1ccccc1; CC(CCC=C(C)CNc1ccccc1)=CCO[P](O
    )(=O)O[P](O)(O)=O; O=P(O)(O)OP(=O)(O)OC/
    C=C(\C)CC/C=C(/CNc1ccccc1)C; CC(\CC\C=C(
    C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=
    O; CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc
    1ccccc1    		 (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate;
    anilinogeranyl diphosphate
    18033 A4T
    CHEMBL4225845    		 1 C13 H11 Cl F N InChI=1S/C13H11ClFN/c14-1
    2-7-9(8-16)5-6-10(12)11-3
    -1-2-4-13(11)15/h1-7H,8,1
    6H2;
    RDVSUVUAPHOYAU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2Cl)CN)F; NCc1ccc(c(C
    l)c1)c2ccccc2F    		 [3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
    18034 A4U
    CHEMBL5423601    		 2 C39 H45 N7 O3 InChI=1S/C39H45N7O3/c1-27
    -30-10-11-33-25-41-37-13-
    12-36(43-46(33)37)39(48)4
    0-14-6-4-3-5-7-19-49-34(2
    3-30)24-35(27)38(47)42-32
    -21-28(20-31(22-32)29-8-9
    -29)26-45-17-15-44(2)16-1
    8-45/h12-13,20-25,29H,3-9
    ,14-19,26H2,1-2H3,(H,40,4
    8)(H,42,47);
    YOBIWCLAYQWPPW-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2cc(NC(=O)c3cc4OCCCCCCCNC(=
    O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C7CC7
    ; Cc1c2cc(cc1C(=O)Nc3cc(cc(c3)C4CC4)CN5C
    CN(CC5)C)OCCCCCCCNC(=O)c6ccc7ncc(n7n6)C#
    C2    		 N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    18035 A4V
    CHEMBL1183228    		 2 C12 H12 N5 InChI=1S/C12H11N5/c13-11-
    10-12(15-7-14-10)17(8-16-
    11)6-9-4-2-1-3-5-9/h1-5,7
    -8H,6H2,(H2,13,14,15)/p+1;
    SNSNPCORSVPUTC-UHFFFAOYSA-O    		 c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N; n2c[n
    +](c1c(ncn1)c2N)Cc3ccccc3; Nc1nc[n+](Cc2
    ccccc2)c3[nH]cnc13    		 3-benzyladenine
    18036 A4W 3 C9 H9 Cl F N O S InChI=1S/C9H9ClFNOS/c10-6
    -2-1-3-7(9(6)11)12-8(13)4
    -5-14/h1-3,14H,4-5H2,(H,1
    2,13);
    FJMFVECBBBBHPH-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)F)NC(=O)CCS; Fc1c(Cl)cccc
    1NC(=O)CCS    		 ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
    18037 A4X
    CHEMBL4249798    		 1 C27 H39 F2 N5 O S InChI=1S/C27H39F2N5OS/c1-
    17(2)25-32-31-18(3)34(25)
    23-14-21-4-5-22(15-23)33(
    21)12-8-24(20-9-13-36-16-
    20)30-26(35)19-6-10-27(28
    ,29)11-7-19/h9,13,16-17,1
    9,21-24H,4-8,10-12,14-15H
    2,1-3H3,(H,30,35)/t21-,22
    +,23-,24-/m0/s1;
    KESMRFWRGXZDEF-KIHHCIJBSA-N    		 CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2
    )N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5;
    Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H
    ](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C; CC
    (C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[C
    H](NC(=O)C4CCC(F)(F)CC4)c5cscc5; Cc1nnc(
    n1C2CC3CCC(C2)N3CCC(c4ccsc4)NC(=O)C5CCC(
    CC5)(F)F)C(C)C; c1(C(C)C)n(c(C)nn1)C2CC5
    CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc
    4    		 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
    18038 A4Y 2 C17 H28 N4 O11 P2 S InChI=1S/C17H28N4O11P2S/c
    1-9-12(5-6-31-34(29,30)32
    -33(26,27)28)35-17(16(4,2
    5)15(3,24)14(22)23)20-13-
    11(8-21(9)17)7-18-10(2)19
    -13/h7,9,12,24-25H,5-6,8H
    2,1-4H3,(H,22,23)(H,29,30
    )(H,18,19,20)(H2,26,27,28
    )/t9-,12+,15+,16-,17-/m0/
    s1;
    AMCOUTJLRZHMEE-PLEBXABZSA-N    		 C(CC3C(N2Cc1cnc(C)nc1NC2(C(O)(C(O)(C(O)=
    O)C)C)S3)C)OP(O)(=O)OP(O)(O)=O; Cc1ncc2c
    (n1)NC3(N(C2)C(C(S3)CCOP(=O)(O)OP(=O)(O)
    O)C)C(C)(C(C)(C(=O)O)O)O; C[CH]1[CH](CCO
    [P](O)(=O)O[P](O)(O)=O)S[C]2(Nc3nc(C)ncc
    3CN12)[C](C)(O)[C](C)(O)C(O)=O; Cc1ncc2c
    (n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)(
    O)OP(=O)(O)O)C)[C@](C)([C@@](C)(C(=O)O)O
    )O; C[C@H]1[C@@H](CCO[P](O)(=O)O[P](O)(O
    )=O)S[C@]2(Nc3nc(C)ncc3CN12)[C@@](C)(O)[
    C@](C)(O)C(O)=O    		 (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid
    18039 A4Z
    CHEMBL94394
    DB13346
    ZINC000003871797    		 1 C12 H17 N O3 InChI=1S/C12H17NO3/c1-2-3
    -8-16-11-6-4-10(5-7-11)9-
    12(14)13-15/h4-7,15H,2-3,
    8-9H2,1H3,(H,13,14);
    MXJWRABVEGLYDG-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1)CC(=O)NO; C(C(=O)NO)c1ccc
    (cc1)OCCCC; CCCCOc1ccc(CC(=O)NO)cc1    		 2-(4-butoxyphenyl)-N-hydroxyacetamide
    18040 A50 1 C26 H31 N O3 S InChI=1S/C26H31NO3S/c1-2-
    3-4-7-21-9-10-23(20-24(21
    )11-14-25-8-5-6-17-27-25)
    22-12-15-26(16-13-22)31(2
    9,30)19-18-28/h5-6,8-10,1
    2-13,15-17,20,28H,2-4,7,1
    1,14,18-19H2,1H3;
    XVDZECBAHSYSPZ-UHFFFAOYSA-N    		 CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)
    (=O)CCO; CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(
    cc3)[S](=O)(=O)CCO; c3c(S(CCO)(=O)=O)ccc
    (c2cc(CCc1ccccn1)c(cc2)CCCCC)c3    		 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
    18041 A51
    CHEMBL486921
    DB07317    		 1 C11 H11 N O2 InChI=1S/C11H11NO2/c13-11
    -9(6-7-14-11)8-12-10-4-2-
    1-3-5-10/h1-5,8,12H,6-7H2
    /b9-8+;
    BKXNPYSVWOVZGX-CMDGGOBGSA-N    		 O=C1OCCC1=CNc2ccccc2; c1ccc(cc1)N\C=C\2/
    CCOC2=O; O=C1OCC\C1=C/Nc2ccccc2; O=C/2OC
    CC\2=C\Nc1ccccc1; c1ccc(cc1)NC=C2CCOC2=O    		 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
    18042 A52 1 C20 H23 B N6 O9 P InChI=1S/C20H25BN6O9P/c1-
    2-31-11-5-3-4-10-12(6-22)
    34-21(14(10)11)35-16-13(7
    -32-37(28,29)30)33-20(17(
    16)36-21)27-9-26-15-18(23
    )24-8-25-19(15)27/h3-5,8-
    9,12-13,16-17,20H,2,6-7,2
    2H2,1H3,(H2,23,24,25)(H2,
    28,29,30)/q-1/p-2/t12-,13
    -,16-,17-,20-,21+/m1/s1;
    WLOBNXOMDQETEC-IMBSHPNCSA-L    		 CCOc1cccc2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H
    ](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n
    5cnc6c(N)ncnc56)c12; [B-]12(c3c(cccc3OCC
    )[C@H](O1)CN)O[C@@H]4[C@H](O[C@H]([C@@H]
    4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]; CC
    Oc1cccc2[CH](CN)O[B-]3(O[CH]4[CH](CO[P](
    [O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)nc
    nc56)c12; [B-]12(c3c(cccc3OCC)C(O1)CN)OC
    4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[
    O-]    		 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine
    18043 A53
    CHEMBL1230726
    ZINC000006718486    		 1 C29 H25 N5 O2 InChI=1S/C29H25N5O2/c30-2
    1(10-20-15-33-27-6-2-1-5-
    24(20)27)17-36-23-11-19(1
    4-31-16-23)18-7-8-28-25(1
    2-18)26(29(35)34-28)13-22
    -4-3-9-32-22/h1-9,11-16,2
    1,32-33H,10,17,30H2,(H,34
    ,35)/b26-13-/t21-/m0/s1;
    DQMKXCKXZQEVJU-VHLXNKDGSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc
    5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N; N[CH](CO
    c1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c
    2)Cc5c[nH]c6ccccc56; c1ccc2c(c1)c(c[nH]2
    )C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6
    ccc[nH]6)/C(=O)N5)N; N[C@H](COc1cncc(c1)
    c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[n
    H]c6ccccc56; O=C3C(=C\c1cccn1)/c2cc(ccc2
    N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6    		 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
    18044 A54
    CHEMBL1738761
    ZINC000066166913    		 2 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c17-
    14-7-6-13(11-19)16(10-14)
    20-15(8-9-18)12-4-2-1-3-5
    -12/h1-7,10,15H,8-9,18H2/
    t15-/m1/s1;
    GPCXUXJZOSOVLY-OAHLLOKOSA-N    		 NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2; c1ccc
    (cc1)C(CCN)Oc2cc(ccc2C#N)Cl; c1ccc(cc1)[
    C@@H](CCN)Oc2cc(ccc2C#N)Cl; NCC[C@@H](Oc
    1cc(Cl)ccc1C#N)c2ccccc2    		 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile;
    AR-C141954
    18045 A55
    DB07318
    ZINC000039187979    		 2 C15 H14 F2 N4 O2 InChI=1S/C15H14F2N4O2/c16
    -9-1-2-10(17)13-12(9)14(1
    8)21-11(20-13)3-5-19-15(2
    2)8-4-6-23-7-8/h1-2,4,6-7
    ,11,20H,3,5H2,(H2,18,21)(
    H,19,22)/t11-/m1/s1;
    BOAUWUUBSXECNL-LLVKDONJSA-N    		 NC1=N[C@H](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)
    c13; c1cc(c2c(c1F)C(=NC(N2)CCNC(=O)c3cco
    c3)N)F; c1cc(c2c(c1F)C(=N[C@@H](N2)CCNC(
    =O)c3ccoc3)N)F; O=C(NCCC2N=C(N)c1c(F)ccc
    (F)c1N2)c3ccoc3; NC1=N[CH](CCNC(=O)c2coc
    c2)Nc3c(F)ccc(F)c13    		 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
    18046 A56
    DB07319
    ZINC000036966120    		 4 C13 H10 Br N5 InChI=1S/C13H10BrN5/c14-1
    0-6-8-4-2-1-3-7(8)5-9(10)
    11-17-12(15)19-13(16)18-1
    1/h1-6H,(H4,15,16,17,18,1
    9);
    RXSSKAZHCZWJPP-UHFFFAOYSA-N    		 c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br; Nc1n
    c(N)nc(n1)c2cc3ccccc3cc2Br; Brc3c(c1nc(n
    c(n1)N)N)cc2ccccc2c3    		 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
    18047 A57 1 C17 H26 N3 InChI=1S/C17H26N3/c1-12(2
    )16-8-14(5)9-17(13(3)4)20
    (16)7-6-15-10-18-11-19-15
    /h8-13H,6-7H2,1-5H3,(H,18
    ,19)/q+1;
    ZQQVIOCQWYORSR-UHFFFAOYSA-N    		 CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2;
    Cc1cc([n+](c(c1)C(C)C)CCc2cnc[nH]2)C(C)C
    ; CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C    		 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
    18048 A58
    CHEMBL395752
    ZINC000100035387    		 2 C25 H27 N3 O2 InChI=1S/C25H27N3O2/c1-15
    -2-9-20(10-3-15)26-14-16-
    4-11-21-19(12-16)13-22-23
    (27-28-24(21)22)17-5-7-18
    (8-6-17)25(29)30/h4-8,11-
    12,15,20,26H,2-3,9-10,13-
    14H2,1H3,(H,27,28)(H,29,3
    0)/t15-,20+;
    MEDLHZCDTXWLOC-GSXCWMCISA-N    		 C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c
    5ccc(cc5)C(O)=O)c2; CC1CCC(CC1)NCc2ccc-3
    c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O; C[C@@
    H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5
    ccc(cc5)C(O)=O)c2; O=C(O)c5ccc(c2nnc3c1c
    cc(cc1Cc23)CNC4CCC(C)CC4)cc5    		 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
    18049 A59 1 C26 H29 N O3 S InChI=1S/C26H29NO3S/c1-2-
    3-4-7-21-9-10-23(20-24(21
    )11-14-25-8-5-6-17-27-25)
    22-12-15-26(16-13-22)31(2
    9,30)19-18-28/h5-6,8-17,2
    0,28H,2-4,7,18-19H2,1H3/b
    14-11-;
    CNGQPWUWCYALEW-KAMYIIQDSA-N    		 CCCCCc1ccc(cc1/C=C\c2ccccn2)c3ccc(cc3)S(
    =O)(=O)CCO; c3c(S(CCO)(=O)=O)ccc(c2cc([C
    @H]=Cc1ccccn1)c(cc2)CCCCC)c3; CCCCCc1ccc
    (cc1C=Cc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
    ; CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)S(
    =O)(=O)CCO; CCCCCc1ccc(cc1\C=C/c2ccccn2)
    c3ccc(cc3)[S](=O)(=O)CCO    		 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
    18050 A5A
    CHEMBL1163065
    DB03376    		 31 C13 H19 N7 O7 S InChI=1S/C13H19N7O7S/c1-5
    (14)12(23)19-28(24,25)26-
    2-6-8(21)9(22)13(27-6)20-
    4-18-7-10(15)16-3-17-11(7
    )20/h3-6,8-9,13,21-22H,2,
    14H2,1H3,(H,19,23)(H2,15,
    16,17)/t5-,6+,8+,9+,13+/m
    0/s1;
    CWWYMWDIYBJVLP-YTMOPEAISA-N    		 C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C[CH
    ](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; CC(C(=O)NS(=O)
    (=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N; C
    [C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(N
    S(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
    )C(N)C    		 '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
    18051 A5B
    CHEMBL483158
    DB05220
    ZINC000040939534    		 3 C27 H20 Cl F N4 O4 InChI=1S/C27H20ClFN4O4/c1
    -36-21-5-3-4-20(29)23(21)
    25-19-10-15(28)6-8-17(19)
    24-14(12-30-25)13-31-27(3
    3-24)32-16-7-9-18(26(34)3
    5)22(11-16)37-2/h3-11,13H
    ,12H2,1-2H3,(H,34,35)(H,3
    1,32,33);
    ZLHFILGSQDJULK-UHFFFAOYSA-N    		 COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)
    Nc5ccc(c(c5)OC)C(=O)O)F; COc1cccc(F)c1C2
    =NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(
    Cl)cc25; COc1cc(ccc1C(O)=O)Nc2nc3c(cn2)C
    N=C(c4c3ccc(Cl)c4)c5c(F)cccc5OC    		 alisertib
    18052 A5C 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    11H,1H2/t2-,3-,4+,5+,6+/m
    0/s1;
    AVVWPBAENSWJCB-HGVZOGFYSA-N    		 C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1
    O[CH](O)[CH](O)[CH]1O; OC1C(OC(O)C1O)C(O
    )CO; OC[C@H](O)[C@H]1O[C@@H](O)[C@H](O)[
    C@@H]1O; C([C@@H]([C@@H]1[C@H]([C@H]([C@
    @H](O1)O)O)O)O)O    		 alpha-L-talofuranose;
    alpha-L-talose;
    L-talose;
    talose;
    (2R,3R,4S,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]OXOLANE-2,3,4-TRIOL
    18053 A5D
    CHEMBL1230729
    ZINC000058638432    		 2 C17 H19 N5 O3 S2 InChI=1S/C17H19N5O3S2/c18
    -15-12-16(20-8-19-15)22(9
    -21-12)17-14(24)13(23)11(
    25-17)7-27-26-6-10-4-2-1-
    3-5-10/h1-5,8-9,11,13-14,
    17,23-24H,6-7H2,(H2,18,19
    ,20)/t11-,13-,14-,17-/m1/
    s1;
    DBQUNXDCOIKHGM-LSCFUAHRSA-N    		 c1ccc(cc1)CSSC[C@@H]2[C@H]([C@H]([C@@H](
    O2)n3cnc4c3ncnc4N)O)O; c1ccc(cc1)CSSCC2C
    (C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cn
    c12)[CH]3O[CH](CSSCc4ccccc4)[CH](O)[CH]3
    O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4c
    cccc4)[C@@H](O)[C@H]3O; n2c1c(ncnc1n(c2)
    C3OC(C(O)C3O)CSSCc4ccccc4)N    		 (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol
    18054 A5E
    ZINC000000129237    		 1 C8 H8 N2 O S InChI=1S/C8H8N2OS/c11-8-4
    -3-6(9-10-8)7-2-1-5-12-7/
    h1-2,5H,3-4H2,(H,10,11);
    SLIODHPLYGIMCY-UHFFFAOYSA-N    		 O=C1CCC(=NN1)c2sccc2; c1cc(sc1)C2=NNC(=O
    )CC2    		 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
    18055 A5F
    CHEMBL3939284
    ZINC000144488152    		 2 C20 H23 N3 O4 InChI=1S/C20H23N3O4/c1-20
    (2,21)17(19(26)23-27)22-1
    8(25)14-9-7-13(8-10-14)5-
    3-4-6-15-11-16(15)12-24/h
    7-10,15-17,24,27H,11-12,2
    1H2,1-2H3,(H,22,25)(H,23,
    26)/t15-,16+,17-/m1/s1;
    GOCUUDXEOKIQRU-IXDOHACOSA-N    		 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#C
    C#C[C@@H]2C[C@H]2CO)N; CC(C)(N)[CH](NC(=
    O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO;
    CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC
    2CC2CO)N; CC(C)(N)[C@H](NC(=O)c1ccc(cc1)
    C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO    		 N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide;
    ACHN-975
    18056 A5G
    CHEMBL5201780    		 1 C16 H17 F2 N5 S InChI=1S/C16H17F2N5S/c1-1
    6(19)4-6-22(7-5-16)15-21-
    23-13(9-20-14(23)24-15)11
    -3-2-10(17)8-12(11)18/h2-
    3,8-9H,4-7,19H2,1H3;
    ZGROGDMIGGHZAV-UHFFFAOYSA-N    		 Fc1ccc(c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)
    c1; CC1(N)CCN(CC1)c2sc3ncc(n3n2)c4ccc(F)
    cc4F; CC1(CCN(CC1)c2nn3c(cnc3s2)c4ccc(cc
    4F)F)N    		 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine;
    INE963
    18057 A5H
    ZINC000000040277    		 2 C11 H9 Cl N2 S InChI=1S/C11H9ClN2S/c12-9
    -3-1-8(2-4-9)10-7-15-11-1
    3-5-6-14(10)11/h1-4,7H,5-
    6H2;
    DFKOPKKSCIVOAK-UHFFFAOYSA-N    		 Clc1ccc(cc1)C2=CSC3=NCCN23; c1cc(ccc1C2=
    CSC3=NCCN23)Cl    		 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
    18058 A5I
    CHEMBL1910224
    ZINC000005357243    		 1 C10 H13 N3 O3 S InChI=1S/C10H13N3O3S/c1-1
    5-7-3-6(5-12-13-10(11)17)
    4-8(16-2)9(7)14/h3-5,14H,
    1-2H3,(H3,11,13,17)/b12-5
    +;
    VQIQQYLIOAABJK-LFYBBSHMSA-N    		 COc1cc(cc(c1O)OC)/C=N/NC(=S)N; COc1cc(cc
    (c1O)OC)C=NNC(=S)N; COc1cc(C=NNC(N)=S)cc
    (OC)c1O; COc1cc(\C=N\NC(N)=S)cc(OC)c1O    		 N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone;
    1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea
    18059 A5J 1 C10 H18 N3 O15 P3 InChI=1S/C10H18N3O15P3/c1
    1-9-5(13(16)17)1-4(10(15)
    12-9)7-2-6(14)8(26-7)3-25
    -30(21,22)28-31(23,24)27-
    29(18,19)20/h1,6-8,14,16-
    17H,2-3H2,(H,21,22)(H,23,
    24)(H3,11,12,15)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    KAFFDRNDCIZAAZ-XLPZGREQSA-N    		 c1c(c(nc(c1N(O)O)N)O)C2CC(C(O2)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O; c1c(c(nc(c1N(O)O
    )N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O; Nc1nc(O)c(cc1N(O)O)
    [CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)O2; Nc1nc(O)c(cc1N(O)O)[C@
    H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O2; N(c1c(nc(c(c1)C2CC(O)
    C(O2)COP(=O)(O)OP(O)(=O)OP(=O)(O)O)O)N)(
    O)O    		 (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol
    18060 A5K
    CHEMBL5641809
    ZINC000006083835    		 1 C11 H13 Cl F3 N3 InChI=1S/C11H13ClF3N3/c12
    -9-6-8(11(13,14)15)7-17-1
    0(9)18-4-1-2-16-3-5-18/h6
    -7,16H,1-5H2;
    PKKLERQDFWUWNM-UHFFFAOYSA-N    		 c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F; FC(F)(F
    )c1cnc(N2CCCNCC2)c(Cl)c1    		 1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
    18061 A5L 0 C10 H13 F N5 O6 P InChI=1S/C10H13FN5O6P/c11
    -5-7(17)4(1-21-23(18,19)2
    0)22-10(5)16-3-15-6-8(12)
    13-2-14-9(6)16/h2-5,7,10,
    17H,1H2,(H2,12,13,14)(H2,
    18,19,20)/t4-,5+,7-,10-/m
    1/s1;
    WMEBOUQKZKATDW-GQTRHBFLSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3F; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F; O
    =P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)F)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N    		 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine;
    2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHATE
    18062 A5M 0 C9 H15 N4 O7 P InChI=1S/C9H15N4O7P/c10-5
    -1-2-13(9(15)12-5)8-6(11)
    7(14)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,14H,3,11H2
    ,(H2,10,12,15)(H2,16,17,1
    8)/t4-,6-,7?,8-/m1/s1;
    HGDDYYFPFZSUMP-WDGWZIQESA-N    		 O=C1N=C(N)C=CN1C2OC(C(O)C2N)COP(=O)(O)O;
    N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[
    C@H]1N2C=CC(=NC2=O)N; C1=CN(C(=O)N=C1N)C
    2C(C(C(O2)COP(=O)(O)O)O)N; C1=CN(C(=O)N=
    C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)
    (O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O)=
    O)O[CH]1N2C=CC(=NC2=O)N    		 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
    18063 A5N 0 C5 H8 N2 O5 InChI=1S/C5H8N2O5/c6-2(4(
    8)9)1-3(7)12-5(10)11/h2,7
    H,1,6H2,(H,8,9)(H,10,11)/
    b7-3+/t2-/m0/s1;
    CBFIQFJPESIKON-PYTJRISJSA-N    		 N[C@@H](CC(=N)OC(O)=O)C(O)=O; [H]N=C(CC(
    C(=O)O)N)OC(=O)O; O=C(O)C(N)CC(=[N@H])OC
    (=O)O; N[CH](CC(=N)OC(O)=O)C(O)=O; [H]/N
    =C(\C[C@@H](C(=O)O)N)/OC(=O)O    		 O-carboxy-4-imino-L-homoserine
    18064 A5O
    CHEMBL1230732
    ZINC000002126310    		 4 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7+,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-UHTZMRCNSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; O=P(O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([
    C@@H]([C@H](O3)COP(=O)(O)O)O)O)N    		 ADENINE ARABINOSE-5'-PHOSPHATE
    18065 A5P
    DB03745
    ZINC000003871578    		 36 C5 H13 O8 P InChI=1S/C5H13O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h3-9H,1-2H2,(H2,10,11,1
    2)/t3-,4-,5+/m1/s1;
    VJDOAZKNBQCAGE-WDCZJNDASA-N    		 OC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
    ; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH](O)
    [CH](O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)OC
    C(O)C(O)C(O)CO; C([C@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)O    		 ARABINOSE-5-PHOSPHATE
    18066 A5Q
    CHEMBL4570088
    ZINC000000161940    		 1 C9 H6 F3 N3 S InChI=1S/C9H6F3N3S/c10-9(
    11,12)6-3-1-5(2-4-6)7-8(1
    3)16-15-14-7/h1-4H,13H2;
    URPRRYYGDXSCNR-UHFFFAOYSA-N    		 c1cc(ccc1c2c(snn2)N)C(F)(F)F; Nc1snnc1c2
    ccc(cc2)C(F)(F)F    		 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
    18067 A5R 0 C11 H23 N4 O3 InChI=1S/C11H22N4O3/c12-8
    (4-3-7-15-11(13)14)9(16)5
    -1-2-6-10(17)18/h8H,1-7,1
    2H2,(H,17,18)(H4,13,14,15
    )/p+1/t8-/m0/s1;
    MYCFGDIVKLHPEU-QMMMGPOBSA-O    		 N[CH](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O; C
    (CCC(=O)O)CC(=O)[C@H](CCCNC(=[NH2+])N)N;
    N[C@@H](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O
    ; C(CCC(=O)O)CC(=O)C(CCCNC(=[NH2+])N)N;
    O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])\N    		 amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
    18068 A5S 2 C15 H27 N2 O9 P S InChI=1S/C15H27N2O9PS/c1-
    10(18)8-12(20)28-7-6-16-1
    1(19)4-5-17-14(22)13(21)1
    5(2,3)9-26-27(23,24)25/h1
    3,21H,4-9H2,1-3H3,(H,16,1
    9)(H,17,22)(H2,23,24,25)/
    t13-/m0/s1;
    YNABGOTVLHSZGL-ZDUSSCGKSA-N    		 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P](O)(O)=O; CC(=O)CC(=O)SCCNC(=O)
    CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; CC(
    =O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)O)O; CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
    18069 A5T
    CHEMBL509903
    ZINC000039260435    		 2 C33 H32 Cl3 F2 N3 O2 InChI=1S/C33H32Cl3F2N3O2/
    c34-25-5-1-4-21(30(25)35)
    18-41(23-10-11-23)33(42)2
    9-24(15-22-16-39-17-28(29
    )40-22)20-8-6-19(7-9-20)3
    -2-14-43-32-27(38)13-12-2
    6(37)31(32)36/h1,4-9,12-1
    3,22-23,28,39-40H,2-3,10-
    11,14-18H2/t22-,28-/m1/s1;
    SXZFQYPWEANJGQ-SKCUWOTOSA-N    		 c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C
    @@H]4CNC[C@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(Cl)c
    5Cl)C6CC6)c1Cl; Fc1ccc(F)c(OCCCc2ccc(cc2
    )C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(
    Cl)c5Cl)C6CC6)c1Cl; Clc1cccc(c1Cl)CN(C(=
    O)C4=C(c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC
    5NC4CNC5)C6CC6; c1cc(c(c(c1)Cl)Cl)CN(C2C
    C2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6
    c(ccc(c6Cl)F)F    		 (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    18070 A5U
    ZINC000049587233    		 1 C11 H22 N2 O4 InChI=1S/C11H22N2O4/c1-10
    (2,3)17-9(15)13-11(4,5)7(
    12)8(14)16-6/h7H,12H2,1-6
    H3,(H,13,15)/t7-/m1/s1;
    UTWVEOUYCGZORL-SSDOTTSWSA-N    		 CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N;
    CC(C)(C)OC(=O)NC(C)(C)C(C(=O)OC)N; COC(=
    O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C; COC(=O)
    [C@@H](N)C(C)(C)NC(=O)OC(C)(C)C    		 methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
    18071 A5V
    CHEMBL4795596
    ZINC000059226425    		 2 C16 H25 N O2 InChI=1S/C16H25NO2/c17-10
    -9-16(18)14-7-4-8-15(11-1
    4)19-12-13-5-2-1-3-6-13/h
    4,7-8,11,13,16,18H,1-3,5-
    6,9-10,12,17H2/t16-/m0/s1;
    WJIGGYYSZBWCGC-INIZCTEOSA-N    		 NCC[C@H](O)c1cccc(OCC2CCCCC2)c1; NCC[CH]
    (O)c1cccc(OCC2CCCCC2)c1; O(c1cc(ccc1)C(O
    )CCN)CC2CCCCC2; c1cc(cc(c1)OCC2CCCCC2)C(
    CCN)O; c1cc(cc(c1)OCC2CCCCC2)[C@H](CCN)O    		 (1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
    18072 A5W 1 C17 H23 N O2 InChI=1S/C17H23NO2/c1-20-
    16-8-3-2-7-15(16)13-9-11-
    18(12-10-13)17(19)14-5-4-
    6-14/h2-3,7-8,13-14H,4-6,
    9-12H2,1H3;
    QTCJMGOUQOSHRR-UHFFFAOYSA-N    		 COc1ccccc1C2CCN(CC2)C(=O)C3CCC3 cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
    18073 A5X 4 C14 H24 N4 O10 P3 S InChI=1S/C14H23N4O10P3S/c
    1-8-11(4-5-27-31(25,26)28
    -30(22,23)24)32-13(14(3,1
    9)29(20)21)18(8)7-10-6-16
    -9(2)17-12(10)15/h6,19,29
    H,4-5,7H2,1-3H3,(H5-,15,1
    6,17,20,21,22,23,24,25,26
    )/p+1/t14-/m0/s1;
    CAOFPOCACDCAFN-AWEZNQCLSA-O    		 OP(=O)(O)OP(OCCc1c([n+](c(s1)C(P(O)=O)(C
    )O)Cc2cnc(nc2N)C)C)(O)=O; Cc1ncc(C[n+]2c
    (C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](
    C)(O)[PH](O)=O)c(N)n1; Cc1ncc(C[n+]2c(C)
    c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)
    [PH](O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc
    2N)C)C(C)(O)P(=O)O)CCOP(=O)(O)OP(=O)(O)O
    ; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)
    P(=O)O)CCOP(=O)(O)OP(=O)(O)O    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    18074 A5Y
    CHEMBL4210115    		 1 C21 H17 F N4 O2 S InChI=1S/C21H17FN4O2S/c22
    -15-6-4-5-14(9-15)13-29-2
    1-23-19-18(10-25(24-19)17
    -11-28-12-17)20(27)26(21)
    16-7-2-1-3-8-16/h1-10,17H
    ,11-13H2;
    IBYYWHNJSYBLSJ-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4
    )F)C5COC5; Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2
    c4ccccc4)C5COC5)c1; N3(C(c2cn(C1COC1)nc2
    N=C3SCc4cc(ccc4)F)=O)c5ccccc5    		 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    18075 A5Z
    ZINC000000075408    		 2 C11 H9 Cl2 N O2 InChI=1S/C11H9Cl2NO2/c1-6
    -7(5-15)11(14-16-6)10-8(1
    2)3-2-4-9(10)13/h2-4,15H,
    5H2,1H3;
    YDHHKMQOVBJACX-UHFFFAOYSA-N    		 Cc1onc(c1CO)c2c(Cl)cccc2Cl; Cc1c(c(no1)c
    2c(cccc2Cl)Cl)CO    		 [3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
    18076 A60
    ZINC000098208628    		 14 C29 H41 N3 O7 S InChI=1S/C29H41N3O7S/c1-3
    -20(4-2)17-32(40(35,36)23
    -12-10-22(30)11-13-23)18-
    26(33)25(16-21-8-6-5-7-9-
    21)31-29(34)39-27-19-38-2
    8-24(27)14-15-37-28/h5-13
    ,20,24-28,33H,3-4,14-19,3
    0H2,1-2H3,(H,31,34)/t24-,
    25-,26+,27-,28+/m0/s1;
    GEBDYIIQOXRGOM-AJIIGFCHSA-N    		 O=S(=O)(c1ccc(N)cc1)N(CC(CC)CC)CC(O)C(NC
    (=O)OC2COC3OCCC23)Cc4ccccc4; CCC(CC)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O
    )(=O)c4ccc(cc4)N; CCC(CC)CN(C[CH](O)[CH]
    (Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)
    [S](=O)(=O)c4ccc(N)cc4; CCC(CC)C[N@@](C[
    C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@
    H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CC
    C(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc(N)cc4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate
    18077 A61
    ZINC000098208629    		 6 C30 H39 N3 O7 S2 InChI=1S/C30H39N3O7S2/c1-
    3-20(4-2)16-33(42(36,37)2
    2-10-11-24-28(15-22)41-19
    -31-24)17-26(34)25(14-21-
    8-6-5-7-9-21)32-30(35)40-
    27-18-39-29-23(27)12-13-3
    8-29/h5-11,15,19-20,23,25
    -27,29,34H,3-4,12-14,16-1
    8H2,1-2H3,(H,32,35)/t23-,
    25-,26+,27-,29+/m0/s1;
    RAFDIRILGICCDS-OPUPNEDUSA-N    		 CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5n
    csc5c4; CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)O
    C2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5;
    CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=
    O)c4ccc5c(c4)scn5; O=C(OC1C2CCOC2OC1)NC(
    Cc3ccccc3)C(O)CN(CC(CC)CC)S(=O)(=O)c4ccc
    5ncsc5c4; CCC(CC)CN(C[C@@H](O)[C@H](Cc1c
    cccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[
    S](=O)(=O)c4ccc5ncsc5c4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
    18078 A62
    ZINC000223872376    		 1 C21 H23 Cl2 N O3 InChI=1S/C21H23Cl2NO3/c22
    -17-5-1-14(2-6-17)9-19(26
    )10-21(27)24-11-16(13-25)
    20(12-24)15-3-7-18(23)8-4
    -15/h1-8,16,19-20,25-26H,
    9-13H2/t16-,19-,20-/m1/s1;
    PKCGAGXONWDTRK-NSISKUIASA-N    		 O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(O)Cc3cc
    c(Cl)cc3; c1cc(ccc1C[C@H](CC(=O)N2C[C@@H
    ]([C@H](C2)c3ccc(cc3)Cl)CO)O)Cl; c1cc(cc
    c1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)O)C
    l; OC[CH]1CN(C[CH]1c2ccc(Cl)cc2)C(=O)C[C
    H](O)Cc3ccc(Cl)cc3; OC[C@H]1CN(C[C@@H]1c
    2ccc(Cl)cc2)C(=O)C[C@H](O)Cc3ccc(Cl)cc3    		 (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
    18079 A63
    CHEMBL16312
    ZINC000000057689    		 2 C16 H12 O3 InChI=1S/C16H12O3/c1-18-1
    2-8-6-11(7-9-12)16-10-14(
    17)13-4-2-3-5-15(13)19-16
    /h2-10H,1H3;
    OMICQBVLCVRFGN-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=CC(=O)c3ccccc3O2; O=C1c3c
    (OC(=C1)c2ccc(OC)cc2)cccc3    		 2-(4-methoxyphenyl)-4H-chromen-4-one
    18080 A64
    CHEMBL2431867
    ZINC000000135411    		 2 C18 H16 O2 InChI=1S/C18H16O2/c1-12(2
    )13-7-9-14(10-8-13)18-11-
    16(19)15-5-3-4-6-17(15)20
    -18/h3-12H,1-2H3;
    PYTOHIUBXSJKQH-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3; CC
    (C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2    		 4'-ISOPROPYLFLAVONE
    18081 A65
    CHEMBL1891657
    ZINC000000105809    		 1 C6 H9 N O S3 InChI=1S/C6H9NOS3/c1-9-5-
    4(3-8)6(10-2)11-7-5/h8H,3
    H2,1-2H3;
    SIFVTEYXNRZCMI-UHFFFAOYSA-N    		 CSc1c(c(sn1)SC)CO; CSc1snc(SC)c1CO [3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
    18082 A66
    ZINC000033821175    		 0 C15 H24 N8 O3 InChI=1S/C15H24N8O3/c16-4
    -2-1-3-10(15(25)26)23(6-5
    -17)11(24)7-22-9-21-12-13
    (18)19-8-20-14(12)22/h8-1
    0H,1-7,16-17H2,(H,25,26)(
    H2,18,19,20)/t10-/m1/s1;
    PQFIWSOJMDUDKF-SNVBAGLBSA-N    		 O=C(O)C(N(C(=O)Cn1c2ncnc(c2nc1)N)CCN)CCC
    CN; NCCCC[CH](N(CCN)C(=O)Cn1cnc2c(N)ncnc
    12)C(O)=O; NCCCC[C@@H](N(CCN)C(=O)Cn1cnc
    2c(N)ncnc12)C(O)=O; c1nc(c2c(n1)n(cn2)CC
    (=O)N(CCN)[C@H](CCCCN)C(=O)O)N; c1nc(c2c
    (n1)n(cn2)CC(=O)N(CCN)C(CCCCN)C(=O)O)N    		 N-(3,7-Diaminopurin-6-ylacetyl)-L-lysine;
    2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
    18083 A68
    ZINC000096174941    		 2 C29 H43 N3 O6 S InChI=1S/C29H43N3O6S/c1-7
    -21(4)28(30-22(5)33)29(35
    )31-26(17-23-11-9-8-10-12
    -23)27(34)19-32(18-20(2)3
    )39(36,37)25-15-13-24(38-
    6)14-16-25/h8-16,20-21,26
    -28,34H,7,17-19H2,1-6H3,(
    H,30,33)(H,31,35)/t21-,26
    -,27+,28-/m0/s1;
    SMFNBADPJMISMS-PSRPIYIESA-N    		 CCC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(
    =O)(=O)c2ccc(cc2)OC)O)NC(=O)C; CC[C@H](C
    )[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[
    N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O
    )C; CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1
    ccccc1)[CH](O)CN(CC(C)C)[S](=O)(=O)c2ccc
    (OC)cc2; CC[C@H](C)[C@H](NC(C)=O)C(=O)N[
    C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O
    )(=O)c2ccc(OC)cc2; O=S(=O)(N(CC(C)C)CC(O
    )C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2cc
    c(OC)cc2    		 N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
    18084 A69
    ZINC000096174939    		 2 C33 H33 N3 O5 S2 InChI=1S/C33H33N3O5S2/c37
    -27-15-7-14-26(20-27)33(3
    9)35-30(19-25-11-5-2-6-12
    -25)31(38)22-36(18-8-13-2
    4-9-3-1-4-10-24)43(40,41)
    28-16-17-29-32(21-28)42-2
    3-34-29/h1-7,9-12,14-17,2
    0-21,23,30-31,37-38H,8,13
    ,18-19,22H2,(H,35,39)/t30
    -,31+/m0/s1;
    OLPAULVXKPQQPH-IOWSJCHKSA-N    		 c1ccc(cc1)CCCN(CC(C(Cc2ccccc2)NC(=O)c3cc
    cc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5; O=C(
    c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CCCc3ccc
    cc3)S(=O)(=O)c4ccc5ncsc5c4; O[CH](CN(CCC
    c1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](C
    c4ccccc4)NC(=O)c5cccc(O)c5; c1ccc(cc1)CC
    C[N@@](C[C@H]([C@H](Cc2ccccc2)NC(=O)c3cc
    cc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5; O[C@
    H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3
    c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5    		 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
    18085 A6A
    ZINC000098208630    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    10-7-11(14-3-13-10)16(4-1
    5-7)5-1-22-6(9(18)8(5)17)
    2-23-24(19,20)21/h3-6,8-9
    ,17-18H,1-2H2,(H2,12,13,1
    4)(H2,19,20,21)/t5-,6-,8+
    ,9-/m1/s1;
    WJZBVGLXFAAYLT-MTSNSDSCSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3CO[C@@H]([C@H](
    [C@H]3O)O)COP(=O)(O)O)N; Nc1ncnc2n(cnc12
    )[CH]3CO[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
    ; O=P(O)(O)OCC3OCC(n1cnc2c(ncnc12)N)C(O)
    C3O; c1nc(c2c(n1)n(cn2)C3COC(C(C3O)O)COP
    (=O)(O)O)N; Nc1ncnc2n(cnc12)[C@@H]3CO[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O    		 2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18086 A6B 1 C27 H44 N4 O3 S InChI=1S/C27H44N4O3S/c32-
    23(8-4-3-7-22-24-21(17-35
    -22)30-26(34)31-24)28-9-5
    -1-2-6-10-29-25(33)27-14-
    18-11-19(15-27)13-20(12-1
    8)16-27/h18-22,24H,1-17H2
    ,(H,28,32)(H,29,33)(H2,30
    ,31,34)/t18-,19+,20-,21-,
    22-,24-,27-/m0/s1;
    NNMHABAHPQWWQL-NXADIFAKSA-N    		 C1C2CC3CC1CC(C2)(C3)C(=O)NCCCCCCNC(=O)CC
    CCC4C5C(CS4)NC(=O)N5; C1[C@H]2[C@@H]([C@
    @H](S1)CCCCC(=O)NCCCCCCNC(=O)C34CC5CC(C3
    )CC(C5)C4)NC(=O)N2; O=C(CCCC[C@@H]1SC[C@
    @H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[C
    H]5[CH2]C([CH2][CH](C5)C3)C4; O=C1NC2C(S
    CC2N1)CCCCC(=O)NCCCCCCNC(=O)C35CC4CC(C3)
    CC(C4)C5; O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH
    ]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2]
    [CH](C5)C3)C4    		 (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
    18087 A6C
    ZINC000098208631    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c11-
    7-1-2-13(10(16)12-7)5-3-2
    0-6(9(15)8(5)14)4-21-22(1
    7,18)19/h1-2,5-6,8-9,14-1
    5H,3-4H2,(H2,11,12,16)(H2
    ,17,18,19)/t5-,6-,8+,9-/m
    1/s1;
    VRGYQABDDBPVLA-MTSNSDSCSA-N    		 O=P(O)(O)OCC2OCC(N1C(=O)N=C(N)C=C1)C(O)C
    2O; NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; C1[C@H]([C@@H]([C@
    @H]([C@H](O1)COP(=O)(O)O)O)O)N2C=CC(=NC2
    =O)N; C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=C
    C(=NC2=O)N; NC1=NC(=O)N(C=C1)[C@@H]2CO[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18088 A6D
    CHEMBL1230737
    ZINC000058638789    		 2 C17 H18 N6 O5 S2 InChI=1S/C17H18N6O5S2/c18
    -15-12-16(20-7-19-15)22(8
    -21-12)17-14(25)13(24)11(
    28-17)6-30-29-5-9-2-1-3-1
    0(4-9)23(26)27/h1-4,7-8,1
    1,13-14,17,24-25H,5-6H2,(
    H2,18,19,20)/t11-,13-,14-
    ,17-/m1/s1;
    UWYQTICCMFSWOE-LSCFUAHRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4cccc(c4
    )[N+]([O-])=O)[CH](O)[CH]3O; c1cc(cc(c1)
    [N+](=O)[O-])CSSCC2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS
    SCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3
    O; c1cc(cc(c1)[N+](=O)[O-])CSSC[C@@H]2[C
    @H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O;
    [O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(n
    cnc23)N)C(O)C4O    		 (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
    18089 A6E
    ZINC000000107275    		 1 C13 H16 F N O2 S InChI=1S/C13H16FNO2S/c14-
    11-1-3-12(4-2-11)17-8-5-1
    3(16)15-6-9-18-10-7-15/h1
    -4H,5-10H2;
    WKRDDFLIYSQAFI-UHFFFAOYSA-N    		 Fc1ccc(OCCC(=O)N2CCSCC2)cc1; c1cc(ccc1OC
    CC(=O)N2CCSCC2)F    		 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
    18090 A6F
    CHEMBL4650341
    DB16962    		 2 C21 H32 N2 O5 S InChI=1S/C21H32N2O5S/c1-2
    7-21(24)23-14-6-9-19(22-2
    9(2,25)26)20(23)15-28-18-
    12-10-17(11-13-18)16-7-4-
    3-5-8-16/h3-5,7-8,17-20,2
    2H,6,9-15H2,1-2H3/t17-,18
    +,19-,20-/m0/s1;
    UXZAJSZFFARTEI-YRPNKDGESA-N    		 COC(=O)N1CCC[CH](N[S](C)(=O)=O)[CH]1CO[C
    H]2CC[CH](CC2)c3ccccc3; COC(=O)N1CCCC(NS
    (C)(=O)=O)C1COC1CCC(CC1)c1ccccc1; COC(=O
    )N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3
    )NS(=O)(=O)C; COC(=O)N1CCCC(C1COC2CCC(CC
    2)c3ccccc3)NS(=O)(=O)C; COC(=O)N1CCC[C@H
    ](N[S](C)(=O)=O)[C@@H]1CO[C@@H]2CC[C@@H]
    (CC2)c3ccccc3    		 methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
    18091 A6G
    ZINC000098208632    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c12-
    11-14-9-6(10(19)15-11)13-
    3-16(9)4-1-23-5(8(18)7(4)
    17)2-24-25(20,21)22/h3-5,
    7-8,17-18H,1-2H2,(H2,20,2
    1,22)(H3,12,14,15,19)/t4-
    ,5-,7+,8-/m1/s1;
    SFDKINXNYLIXHS-HXOWADHMSA-N    		 c1nc2c(n1[C@@H]3CO[C@@H]([C@H]([C@H]3O)O
    )COP(=O)(O)O)N=C(NC2=O)N; O=P(O)(O)OCC3O
    CC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; NC1=Nc2n
    (cnc2C(=O)N1)[CH]3CO[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@H
    ]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
    ; c1nc2c(n1C3COC(C(C3O)O)COP(=O)(O)O)N=C
    (NC2=O)N    		 2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18092 A6H
    CHEMBL1496674
    ZINC000000166489    		 1 C11 H8 Cl2 N2 O InChI=1S/C11H8Cl2N2O/c12-
    8-2-1-3-9(13)11(8)16-10-5
    -4-7(14)6-15-10/h1-6H,14H
    2;
    YNVFZWPRJYWBOP-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)Oc2ccc(cn2)N)Cl; Nc1ccc(O
    c2c(Cl)cccc2Cl)nc1    		 6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
    18093 A6I
    CHEMBL4459294    		 2 C25 H32 N4 O6 InChI=1S/C25H32N4O6/c1-16
    (2)13-21(28-25(33)35-15-1
    9-7-5-4-6-8-19)24(32)27-1
    7(3)22(30)26-14-18-9-11-2
    0(12-10-18)23(31)29-34/h4
    -12,16-17,21,34H,13-15H2,
    1-3H3,(H,26,30)(H,27,32)(
    H,28,33)(H,29,31)/t17-,21
    -/m0/s1;
    YPOCKHLJSRDPHY-UWJYYQICSA-N    		 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C
    )C(=O)NCc2ccc(cc2)C(=O)NO; CC(C)CC(C(=O)
    NC(C)C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)OCc2
    ccccc2; C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO
    )NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; CC
    (C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](
    C)C(=O)NCc2ccc(cc2)C(=O)NO    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
    18094 A6J
    ZINC000150341841    		 1 C28 H28 F8 N2 O15 S2 InChI=1S/C28H28F8N2O15S2/
    c1-49-22-13(33)9(29)7(10(
    30)14(22)34)25(44)37-17-1
    9(41)5(3-39)51-27(21(17)4
    3)54-28-24(53-55(46,47)48
    )18(20(42)6(4-40)52-28)38
    -26(45)8-11(31)15(35)23(5
    0-2)16(36)12(8)32/h5-6,17
    -21,24,27-28,39-43H,3-4H2
    ,1-2H3,(H,37,44)(H,38,45)
    (H,46,47,48)/t5-,6-,17+,1
    8+,19+,20+,21-,24-,27+,28
    +/m1/s1;
    AQVNDVRBIXSQST-KZXKKSJMSA-N    		 COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H
    ](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[
    C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3
    O[S](O)(=O)=O)[C@@H]2O)c(F)c1F; COc1c(c(
    c(c(c1F)F)C(=O)N[C@H]2[C@H]([C@H](O[C@H]
    ([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H
    ](O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)OC)F)F)O
    S(=O)(=O)O)CO)O)F)F; COc1c(c(c(c(c1F)F)C
    (=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(
    =O)c4c(c(c(c(c4F)F)OC)F)F)OS(=O)(=O)O)CO
    )O)F)F; COc1c(F)c(F)c(C(=O)N[CH]2[CH](O)
    [CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH]
    (NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[CH]3O[S](
    O)(=O)=O)[CH]2O)c(F)c1F; Fc1c(F)c(OC)c(F
    )c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O
    )C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)
    (=O)O)CO    		 (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
    18095 A6K
    CHEMBL3344387
    ZINC000098208633    		 1 C21 H24 Cl2 N2 O2 InChI=1S/C21H24Cl2N2O2/c2
    2-17-5-1-14(2-6-17)9-19(2
    4)10-21(27)25-11-16(13-26
    )20(12-25)15-3-7-18(23)8-
    4-15/h1-8,16,19-20,26H,9-
    13,24H2/t16-,19-,20-/m1/s
    1;
    ZFSKJGRASNTEBX-NSISKUIASA-N    		 c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2
    )c3ccc(cc3)Cl)CO)N)Cl; N[C@@H](CC(=O)N1C
    [C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl
    )cc3; c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(
    cc3)Cl)CO)N)Cl; N[CH](CC(=O)N1C[CH](CO)[
    CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; O=C(N
    2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)
    cc3    		 (3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
    18096 A6L 17 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-19-20
    (23)18-22/h9-10,20,22-23H
    ,2-8,11-19H2,1H3/b10-9-;
    RZRNAYUHWVFMIP-KTKRTIGZSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO; CCCCCCC
    C/C=C\CCCCCCCC(=O)OCC(CO)O; CCCCCCCC\C=C
    /CCCCCCCC(=O)OCC(O)CO; C(C(OCC(CO)O)=O)C
    CCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(
    =O)OCC(CO)O    		 2,3-dihydroxypropyl (9Z)-octadec-9-enoate;
    monoolein
    18097 A6M
    CHEMBL3344388
    ZINC000263621336    		 1 C21 H24 Cl2 N2 O2 InChI=1S/C21H24Cl2N2O2/c2
    2-17-5-1-14(2-6-17)9-19(2
    4)10-21(27)25-11-16(13-26
    )20(12-25)15-3-7-18(23)8-
    4-15/h1-8,16,19-20,26H,9-
    13,24H2/t16-,19+,20-/m0/s
    1;
    ZFSKJGRASNTEBX-DBVUQKKJSA-N    		 c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl
    )CO)N)Cl; N[CH](CC(=O)N1C[CH](CO)[CH](C1
    )c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; c1cc(ccc1C[
    C@H](CC(=O)N2C[C@H]([C@@H](C2)c3ccc(cc3)
    Cl)CO)N)Cl; N[C@@H](CC(=O)N1C[C@@H](CO)[
    C@@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; O=C
    (N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(C
    l)cc3    		 (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
    18098 A6N 1 C15 H16 N4 O3 S InChI=1S/C15H16N4O3S/c16-
    23(20,21)15-8-6-14(7-9-15
    )22-11-12-10-19(18-17-12)
    13-4-2-1-3-5-13/h1-10,20-
    21H,11,16H2;
    CAKKFQLFMKZHOH-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(nn2)COc3ccc(cc3)S(N)(O)O;
    N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1    		 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole
    18099 A6O 3 C20 H26 O3 InChI=1S/C20H26O3/c1-3-20
    (18(21)9-10-19(20)22)12-1
    1-14-5-4-6-15-13-16(23-2)
    7-8-17(14)15/h7-8,11,13,1
    8,21H,3-6,9-10,12H2,1-2H3
    /b14-11+/t18-,20+/m0/s1;
    ZXYHLOFRRMDJAQ-OUBQQWGRSA-N    		 CC[C@@]1(C/C=C/2CCCc3cc(OC)ccc/23)[C@@H]
    (O)CCC1=O; CC[C@]1([C@H](CCC1=O)O)C/C=C/
    2\CCCc3c2ccc(c3)OC; CC[C]1(CC=C2CCCc3cc(
    OC)ccc23)[CH](O)CCC1=O; CCC1(C(CCC1=O)O)
    CC=C2CCCc3c2ccc(c3)OC    		 (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one
    18100 A6P
    ZINC000008551621    		 9 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4-,5-,6+
    /m1/s1;
    NBSCHQHZLSJFNQ-UKFBFLRUSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@@H](O)[C@H]1O; C([C@@H]1[C@H]([C
    @H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O; C
    (C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(O)
    (O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-alpha-D-allopyranose;
    6-O-phosphono-alpha-D-allose;
    6-O-phosphono-D-allose;
    6-O-phosphono-allose
    18101 A6Q 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -11-10(16)13-12-6-7-3-4-8
    (14)9(15)5-7/h3-6,14-15H,
    2H2,1H3,(H2,11,13,16)/b12
    -6+;
    WJWMULSSSFEIJZ-WUXMJOGZSA-N    		 CCNC(=S)N/N=C/c1ccc(O)c(O)c1; CCNC(=S)N/
    N=C/c1ccc(c(c1)O)O; CCNC(=S)NN=Cc1ccc(c(
    c1)O)O; CCNC(=S)NN=Cc1ccc(O)c(O)c1    		 N-(3,4-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
    18102 A6R 6 C4 H8 As N2 O4 Pt InChI=1S/C4H8AsN2O4.Pt/c1
    -3(6)10-5(8,9)11-4(2)7;/h
    8-9H,1-2H3;/q-1;+1;
    OPINMBLEOXZNNE-UHFFFAOYSA-N    		 CC1=N[Pt]2N=C(C)O[As]2(O)(O)O1; CC1=N[Pt
    ]2N=C(O[As]2(O1)(O)O)C    		 arsenoplatin-1
    18103 A6S
    CHEMBL4091128    		 2 C28 H30 F N3 O InChI=1S/C28H30FN3O/c1-33
    -25-9-5-8-21(14-25)27-16-
    24(12-13-31-27)32-19-22(2
    6-11-10-23(29)15-28(26)32
    )18-30-17-20-6-3-2-4-7-20
    /h5,8-16,19-20,30H,2-4,6-
    7,17-18H2,1H3;
    MDKNOMUATKMYAA-UHFFFAOYSA-N    		 COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)
    CNCC5CCCCC5; COc1cccc(c1)c2cc(ccn2)n3cc(
    CNCC4CCCCC4)c5ccc(F)cc35; c1cc(F)cc4c1c(
    cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5    		 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
    18104 A6T
    CHEMBL500811
    ZINC000039260570    		 2 C33 H32 Cl3 F2 N3 O2 InChI=1S/C33H32Cl3F2N3O2/
    c34-25-5-1-4-21(30(25)35)
    18-41(23-10-11-23)33(42)2
    9-24(15-22-16-39-17-28(29
    )40-22)20-8-6-19(7-9-20)3
    -2-14-43-32-27(38)13-12-2
    6(37)31(32)36/h1,4-9,12-1
    3,22-23,28,39-40H,2-3,10-
    11,14-18H2/t22-,28-/m0/s1;
    SXZFQYPWEANJGQ-DWACAAAGSA-N    		 c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C
    @H]4CNC[C@@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl
    )C6CC6)c1Cl; Clc1cccc(c1Cl)CN(C(=O)C4=C(
    c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC5NC4CNC
    5)C6CC6; c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O
    )C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    C@@H]4CNC[C@H](C3)N4)C(=O)N(Cc5cccc(Cl)c
    5Cl)C6CC6)c1Cl    		 (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    18105 A6U
    ZINC000098208634    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c13-
    7-1-2-12(10(16)11-7)5-3-2
    0-6(9(15)8(5)14)4-21-22(1
    7,18)19/h1-2,5-6,8-9,14-1
    5H,3-4H2,(H,11,13,16)(H2,
    17,18,19)/t5-,6-,8+,9-/m1
    /s1;
    PXVDRBBXHNVTFS-MTSNSDSCSA-N    		 C1[C@H]([C@@H]([C@@H]([C@H](O1)COP(=O)(O
    )O)O)O)N2C=CC(=O)NC2=O; O[C@H]1[C@@H](O)
    [C@@H](CO[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)
    NC2=O; C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=
    CC(=O)NC2=O; O[CH]1[CH](O)[CH](CO[CH]1CO
    [P](O)(O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OC
    C2OCC(N1C(=O)NC(=O)C=C1)C(O)C2O    		 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18106 A6V
    CHEMBL4757869
    ZINC000230540309    		 2 C19 H29 N O2 InChI=1S/C19H29NO2/c1-14-
    6-5-10-19(2,3)17(14)13-22
    -16-8-4-7-15(12-16)18(21)
    9-11-20/h4,7-8,12,18,21H,
    5-6,9-11,13,20H2,1-3H3/t1
    8-/m1/s1;
    IMAIQFBFQHDLHJ-GOSISDBHSA-N    		 CC1=C(COc2cccc(c2)[C@H](O)CCN)C(C)(C)CCC
    1; OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN;
    CC1=C(C(CCC1)(C)C)COc2cccc(c2)C(CCN)O; C
    C1=C(COc2cccc(c2)[CH](O)CCN)C(C)(C)CCC1;
    CC1=C(C(CCC1)(C)C)COc2cccc(c2)[C@@H](CC
    N)O    		 (1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol
    18107 A6W
    CHEMBL1508842
    ZINC000000116168    		 1 C10 H9 N O2 S2 InChI=1S/C10H9NO2S2/c1-13
    -10(12)9-6(11)5-8(15-9)7-
    3-2-4-14-7/h2-5H,11H2,1H3;
    CFHYAXQWEYGRTM-UHFFFAOYSA-N    		 COC(=O)c1sc(cc1N)c2sccc2; COC(=O)c1c(cc(
    s1)c2cccs2)N    		 methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
    18108 A6X
    CHEMBL5439833    		 1 C34 H31 F3 N8 O3 InChI=1S/C34H31F3N8O3/c1-
    21-19-44(20-41-21)27-15-2
    4(34(35,36)37)14-25(16-27
    )42-33(47)29-17-28-13-23(
    22(29)2)5-6-26-18-40-31-8
    -7-30(43-45(26)31)38-11-9
    -32(46)39-10-3-4-12-48-28
    /h7-8,13-20H,3-4,9-12H2,1
    -2H3,(H,38,43)(H,39,46)(H
    ,42,47);
    YVDCINMNXNRYMU-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C
    #Cc5cnc6n5nc(cc6)NCCC(=O)NCCCCO4)C(F)(F)
    F; Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCNC(=O)
    CCNC5=Nn6c(C=C5)ncc6C#Cc(c4)c3C)cc(c2)C(
    F)(F)F    		 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    18109 A6Y 3 C22 H21 N3 O InChI=1S/C22H21N3O/c1-15-
    7-8-16(2)18(13-15)14-25-2
    0-6-4-3-5-19(20)24-22(25)
    21(26)17-9-11-23-12-10-17
    /h3-13,21,26H,14H2,1-2H3/
    t21-/m0/s1;
    MKABLXAUPLCAHG-NRFANRHFSA-N    		 c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4cc
    ncc4; Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccnc
    c4)O)C; Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](
    c4ccncc4)O)C; Cc1ccc(C)c(Cn2c3ccccc3nc2[
    CH](O)c4ccncc4)c1; Cc1ccc(C)c(Cn2c3ccccc
    3nc2[C@@H](O)c4ccncc4)c1    		 (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
    18110 A6Z 3 C12 H15 Cl N3 InChI=1S/C12H14ClN3/c13-1
    1-2-1-3-12(10-11)16-8-6-1
    5(5-4-14)7-9-16/h1-3,10H,
    5-9H2/p+1;
    BIGOTGAMVFQWPQ-UHFFFAOYSA-O    		 c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N; Clc1cc
    cc(c1)N2CC[NH+](CC2)CC#N    		 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
    18111 A70
    ZINC000024716628    		 2 C42 H70 N6 O5 InChI=1S/C42H70N6O5/c1-6-
    8-20-36(40(51)44-35(28-32
    -16-12-10-13-17-32)38(49)
    30-34(31(3)4)39(50)43-21-
    9-7-2)47-26-27-48(42(53)4
    6-24-22-45(5)23-25-46)37(
    41(47)52)29-33-18-14-11-1
    5-19-33/h11,14-15,18-19,3
    1-32,34-38,49H,6-10,12-13
    ,16-17,20-30H2,1-5H3,(H,4
    3,50)(H,44,51)/t34-,35-,3
    6-,37+,38-/m0/s1;
    NGCGSAFHWCZMPV-AKHKZFQHSA-N    		 O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2
    CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)
    Cc4ccccc4; CCCCNC(=O)[C@@H](C[C@H](O)[C@
    H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H
    ](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C;
    CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H]
    (C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H]
    (C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C; CCCCNC
    (=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[C
    H](CCCC)N2CCN([CH](Cc3ccccc3)C2=O)C(=O)N
    4CCN(C)CC4)C(C)C; CCCCC(C(=O)NC(CC1CCCCC
    1)C(CC(C(C)C)C(=O)NCCCC)O)N2CCN(C(C2=O)C
    c3ccccc3)C(=O)N4CCN(CC4)C    		 N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide;
    A70450
    18112 A71 0 C6 H25 N5 Pt InChI=1S/C6H16N2.3H3N.Pt/
    c7-5-3-1-2-4-6-8;;;;/h1-8
    H2;3*1H3;;
    NPOLTTDVOLLEFB-UHFFFAOYSA-N    		 C(CCC[NH2][Pt]([NH3])([NH3])[NH3])CCN; N
    .N.N.[Pt].NCCCCCCN    		 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX
    18113 A72 0 C12 H36 N4 Pt InChI=1S/2C6H15N.2H3N.Pt/
    c2*1-2-3-4-5-6-7;;;/h2*2-
    7H2,1H3;2*1H3;;
    NUTMYZMYJGWOSL-UHFFFAOYSA-N    		 CCCCCC[NH2][Pt]([NH3])([NH3])[NH2]CCCCCC
    ; N.N.[Pt].CCCCCCN.CCCCCCN    		 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX
    18114 A73
    CHEMBL294099
    ZINC000000173746    		 2 C15 H9 Br O2 InChI=1S/C15H9BrO2/c16-11
    -7-5-10(6-8-11)15-9-13(17
    )12-3-1-2-4-14(12)18-15/h
    1-9H;
    URZUAHXELZUWFE-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br; Brc
    1ccc(cc1)C2=CC(=O)c3ccccc3O2; Brc3ccc(C=
    2Oc1ccccc1C(=O)C=2)cc3    		 2-(4-bromophenyl)-4H-chromen-4-one
    18115 A74
    CHEMBL1230742
    DB07321
    ZINC000038233025    		 6 C20 H15 Cl2 N3 O5 S InChI=1S/C20H15Cl2N3O5S/c
    1-28-13-8-14(11-3-6-18(29
    -2)23-10-11)19-16(9-13)24
    -20(30-19)25-31(26,27)17-
    7-12(21)4-5-15(17)22/h3-1
    0H,1-2H3,(H,24,25);
    KOKQLKWXOFRTHE-UHFFFAOYSA-N    		 COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4
    cc(ccc4Cl)Cl)OC; Clc1cc(c(Cl)cc1)S(=O)(=
    O)Nc2nc3cc(OC)cc(c3o2)c4ccc(OC)nc4; COc1
    cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1
    )c4ccc(OC)nc4    		 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
    18116 A75
    CHEMBL380394
    DB07322
    ZINC000014964415    		 1 C17 H17 N O4 S InChI=1S/C17H17NO4S/c19-1
    7(20)16-14-9-5-4-6-12(14)
    10-11-15(16)18-23(21,22)1
    3-7-2-1-3-8-13/h1-3,7-8,1
    0-11,18H,4-6,9H2,(H,19,20
    );
    RRXVUYHFDBLTEL-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCC
    C3; OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3cc
    ccc3; O=S(=O)(c1ccccc1)Nc2ccc3c(c2C(=O)O
    )CCCC3    		 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
    18117 A76
    CHEMBL43294
    ZINC000095541462    		 2 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39+,40+/m
    0/s1;
    QPVWMQXBTCSLCB-RRUVMKMCSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]
    ([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)
    C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4c
    cccn4; O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2c
    cccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncc
    cc3)C(C)C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)N
    C(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)
    C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4c
    cccn4; CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(
    =O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C
    @H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4
    ccccn4)C(C)C; CC(C)[CH](NC(=O)N(C)Cc1ccc
    cn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[
    CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4cc
    ccn4)C(C)C    		 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18118 A77
    CHEMBL73050
    ZINC000085548251    		 4 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39-,40+/m
    0/s1;
    QPVWMQXBTCSLCB-BYAJYZPISA-N    		 O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C
    (O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C
    )C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1cc
    ccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O
    )N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4;
    CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@
    @H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc3c
    cccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C
    (C)C; CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O
    )N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3c
    cccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C
    )C; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[
    C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H]
    (C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C
    )Cc4ccccn4    		 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18119 A78 2 C44 H60 N8 O5 InChI=1S/C44H58N8O5/c1-30
    (2)39(49-43(56)51(5)28-34
    -21-13-15-23-45-34)41(54)
    47-36(25-32-17-9-7-10-18-
    32)27-38(53)37(26-33-19-1
    1-8-12-20-33)48-42(55)40(
    31(3)4)50-44(57)52(6)29-3
    5-22-14-16-24-46-35/h7-24
    ,30-31,36-40,53H,25-29H2,
    1-6H3,(H,47,54)(H,48,55)(
    H,49,56)(H,50,57)/p+2/t36
    -,37-,38-,39-,40-/m0/s1;
    KTXGTJRUYOGULA-HECCNADXSA-P    		 CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N
    [CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](N
    C(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4;
    CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)
    N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C
    @@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4cc
    ccc4; CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2c
    cccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH
    +]3)O)NC(=O)N(C)Cc4cccc[nH+]4; O=C(N(Cc1
    [nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C
    (NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)C
    c4ccccc4)C(C)C; CC(C)[C@@H](C(=O)N[C@@H]
    (Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O
    )[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)N
    C(=O)N(C)Cc4cccc[nH+]4    		 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18120 A79
    CHEMBL406493
    ZINC000095546435    		 3 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39-,40-/m
    0/s1;
    QPVWMQXBTCSLCB-UNHORJANSA-N    		 O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C
    (O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C
    )C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1cc
    ccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O
    )N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4;
    CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH]
    (Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)
    NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C; CC
    (C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](
    [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)
    NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccc
    cn4; CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O
    )N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H
    ](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4cc
    ccn4)C(C)C    		 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18121 A7A 3 C26 H25 N5 O InChI=1S/C26H25N5O/c1-17-
    4-5-18(2)21(12-17)16-31-2
    4-13-20(22-14-28-30(3)15-
    22)6-7-23(24)29-26(31)25(
    32)19-8-10-27-11-9-19/h4-
    15,25,32H,16H2,1-3H3/t25-
    /m1/s1;
    RZGFWGNCSYUEPR-RUZDIDTESA-N    		 Cc1ccc(c(c1)Cn2c3cc(ccc3nc2[C@@H](c4ccnc
    c4)O)c5cnn(c5)C)C; Cn1cc(cn1)c2ccc3nc([C
    @H](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2; Cn1
    cc(cn1)c2ccc3nc([CH](O)c4ccncc4)n(Cc5cc(
    C)ccc5C)c3c2; Cc1ccc(c(c1)Cn2c3cc(ccc3nc
    2C(c4ccncc4)O)c5cnn(c5)C)C; OC(c1n(c2c(n
    1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5cc
    ncc5    		 (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
    18122 A7B
    CHEMBL453417
    ZINC000016284037    		 3 C11 H11 N O2 InChI=1S/C11H11NO2/c1-7-6
    -10(13)12-11-8(7)4-3-5-9(
    11)14-2/h3-6H,1-2H3,(H,12
    ,13);
    WHZDFFGNQINQSU-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1cccc2OC; COc1cccc2C(=CC(=
    O)Nc12)C; O=C2C=C(c1c(c(OC)ccc1)N2)C    		 8-methoxy-4-methylquinolin-2(1H)-one
    18123 A7C 0 C18 H20 Br N8 O7 P InChI=1S/C18H20BrN8O7P/c1
    9-8-1-3-9(4-2-8)26-5-10(2
    3-25-26)13-12-16(20)21-7-
    22-17(12)27(24-13)18-15(2
    9)14(28)11(34-18)6-33-35(
    30,31)32/h1-5,7,11,14-15,
    18,28-32,35H,6H2,(H2,20,2
    1,22)/t11-,14-,15-,18-/m1
    /s1;
    KXENPULOVKGSQX-XKLVTHTNSA-N    		 c1cc(ccc1n2cc(nn2)c3c4c(ncnc4n(n3)[C@H]5
    [C@@H]([C@@H]([C@H](O5)COP(O)(O)O)O)O)N)
    Br; Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c
    12)[CH]5O[CH](CO[PH](O)(O)O)[CH](O)[CH]5
    O; Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c1
    2)[C@@H]5O[C@H](CO[PH](O)(O)O)[C@@H](O)[
    C@H]5O; C5(n4c1ncnc(c1c(c2nnn(c2)c3ccc(c
    c3)Br)n4)N)OC(C(C5O)O)COP(O)(O)O; c1cc(c
    cc1n2cc(nn2)c3c4c(ncnc4n(n3)C5C(C(C(O5)C
    OP(O)(O)O)O)O)N)Br    		 3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    18124 A7D
    ZINC000058650501    		 2 C14 H21 N5 O5 S InChI=1S/C14H21N5O5S/c15-
    12-9-13(17-5-16-12)19(6-1
    8-9)14-11(23)10(22)8(24-1
    4)4-25-2-1-7(21)3-20/h5-8
    ,10-11,14,20-23H,1-4H2,(H
    2,15,16,17)/t7-,8-,10-,11
    -,14-/m1/s1;
    QSBLNOGMFRGVGL-BAYCTPFLSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H]
    (O)CO)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)
    O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CSCC[C@H](CO)O)O)O)N; n2c1
    c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N    		 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
    18125 A7E
    ZINC000098208635    		 0 C12 H14 N5 O7 P InChI=1S/C12H14N5O7P/c1-2
    -5-7-10(13)14-4-15-11(7)1
    7(16-5)12-9(19)8(18)6(24-
    12)3-23-25(20,21)22/h1,4,
    6,8-9,12,18-19H,3H2,(H2,1
    3,14,15)(H2,20,21,22)/t6-
    ,8-,9-,12-/m1/s1;
    HCACDNLXBUUHEH-WOUKDFQISA-N    		 C#Cc1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([
    C@H](O3)COP(=O)(O)O)O)O)N; C#Cc1c2c(ncnc
    2n(n1)C3C(C(C(O3)COP(=O)(O)O)O)O)N; O=P(
    O)(O)OCC3OC(n2nc(C#C)c1c(ncnc12)N)C(O)C3
    O; Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]3O; Nc1ncnc2n(
    nc(C#C)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH]
    (O)[CH]3O    		 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    8-aza-7-deaza-7-ethynyl Adenosine
    18126 A7F
    CHEMBL268368
    ZINC000012354940    		 8 C20 H11 N3 O2 InChI=1S/C20H11N3O2/c24-1
    9-15-13-9-5-1-3-7-11(9)21
    -17(13)18-14(16(15)20(25)
    23-19)10-6-2-4-8-12(10)22
    -18/h1-8,21-22H,(H,23,24,
    25);
    KAJXOWFGKYKMMZ-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2
    )C(=O)NC4=O; O=C1NC(=O)c2c1c3c([nH]c4ccc
    cc34)c5[nH]c6ccccc6c25; O=C1NC(=O)c2c3c4
    ccccc4[NH]c3c3[NH]c4ccccc4c3c21    		 Arcyriaflavin A;
    12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
    18127 A7G 6 C25 H25 F2 N5 O InChI=1S/C25H25F2N5O/c1-1
    7-30-21-8-6-18(19-7-9-24(
    29-15-19)31-12-10-28-11-1
    3-31)14-22(21)32(17)16-20
    -4-2-3-5-23(20)33-25(26)2
    7/h2-9,14-15,25,28H,10-13
    ,16H2,1H3;
    LRHACCJNWLLTDS-UHFFFAOYSA-N    		 FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3
    )ccc4nc5C; Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)
    F)c4ccc(nc4)N5CCNCC5    		 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
    18128 A7H
    ZINC000000298393    		 1 C10 H11 N O S InChI=1S/C10H11NOS/c1-3-1
    2-8-4-5-9-10(6-8)13-7(2)1
    1-9/h4-6H,3H2,1-2H3;
    PKRZJVQWLOOWHD-UHFFFAOYSA-N    		 CCOc1ccc2c(c1)sc(n2)C; CCOc1ccc2nc(C)sc2
    c1    		 6-ethoxy-2-methyl-1,3-benzothiazole
    18129 A7I
    CHEMBL5291366
    ZINC000095921012    		 1 C15 H24 Cl N3 O3 S2 InChI=1S/C15H24ClN3O3S2/c
    1-11(2)19-8-5-12(6-9-19)1
    8-24(21,22)10-7-17-15(20)
    13-3-4-14(16)23-13/h3-4,1
    1-12,18H,5-10H2,1-2H3,(H,
    17,20);
    XIOBNAKYNXSFFO-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s
    2)Cl; CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O
    )c2sc(Cl)cc2; O=C(NCCS(=O)(=O)NC1CCN(C(C
    )C)CC1)c2sc(Cl)cc2    		 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE
    18130 A7K 3 C13 H21 N2 O InChI=1S/C13H20N2O/c14-9-
    12-3-1-2-4-13(12)15-7-5-1
    1(10-16)6-8-15/h1-4,11,16
    H,5-10,14H2/p+1;
    KXPYQPKQXZWYGM-UHFFFAOYSA-O    		 c1ccc(c(c1)C[NH3+])N2CCC(CC2)CO; [NH3+]C
    c1ccccc1N2CCC(CO)CC2    		 [2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
    18131 A7L 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -11-10(16)13-12-6-7-5-8(1
    4)3-4-9(7)15/h3-6,14-15H,
    2H2,1H3,(H2,11,13,16)/b12
    -6+;
    HCOXBSXZYFWFSP-WUXMJOGZSA-N    		 CCNC(=S)NN=Cc1cc(ccc1O)O; CCNC(=S)N/N=C/
    c1cc(O)ccc1O; CCNC(=S)N/N=C/c1cc(ccc1O)O
    ; CCNC(=S)NN=Cc1cc(O)ccc1O    		 N-(2,5-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
    18132 A7M
    CHEMBL1477600
    ZINC000000572604    		 3 C17 H18 N2 O InChI=1S/C17H18N2O/c1-12-
    7-8-13(2)14(9-12)10-19-16
    -6-4-3-5-15(16)18-17(19)1
    1-20/h3-9,20H,10-11H2,1-2
    H3;
    RZRPPZWEPMDGEI-UHFFFAOYSA-N    		 Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1; c3(Cn1
    c(CO)nc2ccccc12)cc(C)ccc3C; Cc1ccc(c(c1)
    Cn2c3ccccc3nc2CO)C    		 {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
    18133 A7N
    ZINC000000295638    		 4 C10 H15 N O InChI=1S/C10H15NO/c1-3-12
    -10-6-4-9(5-7-10)8(2)11/h
    4-8H,3,11H2,1-2H3/t8-/m1/
    s1;
    LQISONQSSGPXMA-MRVPVSSYSA-N    		 CCOc1ccc(cc1)[CH](C)N; CCOc1ccc(cc1)C(C)
    N; CCOc1ccc(cc1)[C@@H](C)N    		 (1~{R})-1-(4-ethoxyphenyl)ethanamine
    18134 A7O
    CHEMBL4474690    		 1 C30 H34 N2 O6 InChI=1S/C30H34N2O6/c1-36
    -29-13-24(8-9-28(29)38-18
    -20-2-4-22(5-3-20)23-6-7-
    23)25-14-32(15-25)30(35)2
    7-12-21(10-11-31-27)17-37
    -19-26(34)16-33/h2-5,8-13
    ,23,25-26,33-34H,6-7,14-1
    9H2,1H3/t26-/m0/s1;
    LTTJGQBDGMNWHJ-SANMLTNESA-N    		 c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5c
    cc(C4CC4)cc5)=O)COCC(O)CO; COc1cc(ccc1OC
    c2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@
    @H](O)CO)ccn5; COc1cc(ccc1OCc2ccc(cc2)C3
    CC3)C4CN(C4)C(=O)c5cc(ccn5)COC[C@H](CO)O
    ; COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C
    (=O)c5cc(ccn5)COCC(CO)O; COc1cc(ccc1OCc2
    ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[CH](
    O)CO)ccn5    		 (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
    18135 A7Q
    ZINC000000158921    		 2 C12 H11 N O2 InChI=1S/C12H11NO2/c14-9-
    10-6-7-12(13-8-10)15-11-4
    -2-1-3-5-11/h1-8,14H,9H2;
    ZAKRVFYNLKKPOF-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cn2)CO; OCc1ccc(Oc2cccc
    c2)nc1    		 (6-phenoxypyridin-3-yl)methanol
    18136 A7R 8 C20 H28 N5 O15 P2 InChI=1S/C20H27N5O15P2/c2
    1-12-3-5-25(20(31)23-12)1
    9-16(29)14(27)11(39-19)8-
    37-42(34,35)40-41(32,33)3
    6-7-10-13(26)15(28)18(38-
    10)24-4-1-2-9(6-24)17(22)
    30/h1-6,10-11,13-16,18-19
    ,26-29H,7-8H2,(H5-,21,22,
    23,30,31,32,33,34,35)/p+1
    /t10-,11-,13+,14+,15+,16+
    ,18-,19-/m0/s1;
    CRWNYXSXULHVKY-JKHXZYGESA-O    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O
    )(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)O)O
    )C(=O)N; NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H
    ](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H
    ]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H
    ](O)[C@H]2O; NC(=O)c1ccc[n+](c1)[CH]2O[C
    H](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([
    CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]
    2O; c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([
    C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H
    ]([C@H]([C@H](O3)N4C=CC(=NC4=O)N)O)O)O)O
    )C(=O)N    		 [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    18137 A7S 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    3-10-23-19-8-7-17(12-16(1
    9)6-9-20(23)24)22-27(25,2
    6)13-15-5-4-14(2)18(21)11
    -15/h4-5,7-8,11-12,22H,3,
    6,9-10,13H2,1-2H3;
    FXANTWUOZJIPKO-UHFFFAOYSA-N    		 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(
    c3)F)C; c1(cc(F)c(C)cc1)CS(Nc3cc2CCC(N(C
    CC)c2cc3)=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S
    ](=O)(=O)Cc3ccc(C)c(F)c3)ccc12    		 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF1beta
    18138 A7T
    CHEMBL1230745    		 2 C35 H39 Cl2 N3 O3 InChI=1S/C35H39Cl2N3O3/c1
    -21-15-30(36)34(31(37)16-
    21)43-14-13-42-28-11-7-24
    (8-12-28)29-17-26-18-38-1
    9-32(39-26)33(29)35(41)40
    (27-9-10-27)20-25-6-4-5-2
    2(2)23(25)3/h4-8,11-12,15
    -16,26-27,32,38-39H,9-10,
    13-14,17-20H2,1-3H3/t26-,
    32-/m1/s1;
    VKBBVOVNGWGZCA-HVIPQOSHSA-N    		 Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(C[C@@H]4C
    NC[C@H]3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)
    Cl; Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([CH]4C
    NC[CH](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)
    c(Cl)c1; Clc6cc(cc(Cl)c6OCCOc5ccc(C3=C(C
    (=O)N(C1CC1)Cc2cccc(c2C)C)C4NC(C3)CNC4)c
    c5)C; Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(CC4
    CNCC3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl;
    Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC
    [C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)
    c(Cl)c1    		 (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    18139 A7V 3 C25 H47 Cl N3 O8 P InChI=1S/C25H47ClN3O8P/c1
    -4-5-6-7-8-9-10-11-12-13-
    20(26)18-22(31)28-17-16-2
    7-21(30)14-15-29-24(33)23
    (32)25(2,3)19-37-38(34,35
    )36/h18,23,32H,4-17,19H2,
    1-3H3,(H,27,30)(H,28,31)(
    H,29,33)(H2,34,35,36)/b20
    -18-/t23-/m0/s1;
    AFBUYZJEABFPSA-LQAKIXKWSA-N    		 CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)[C@
    @H](C(C)(C)COP(=O)(O)O)O)Cl; O=P(O)(O)OC
    C(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(\C
    l)CCCCCCCCCCC; CCCCCCCCCCCC(Cl)=CC(=O)NC
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)
    =O; CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O
    )C(C(C)(C)COP(=O)(O)O)O)Cl; CCCCCCCCCCC\
    C(Cl)=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(
    C)(C)CO[P](O)(O)=O    		 N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    18140 A7W
    ZINC000090193149    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c10-8-3-
    1-2-6-4-7(12)5-11-9(6)8/h
    1-5,12H,10H2;
    GLVURCUKRZAGQN-UHFFFAOYSA-N    		 c1cc2cc(cnc2c(c1)N)O; Nc1cccc2cc(O)cnc12 8-AMINO-3-QUINOLINOL
    18141 A7X
    CHEMBL5416674    		 1 C17 H14 N2 O3 InChI=1S/C17H14N2O3/c1-19
    -15-9-12(18)6-7-13(15)14(
    16(19)20)8-10-2-4-11(5-3-
    10)17(21)22/h2-9H,18H2,1H
    3,(H,21,22)/b14-8+;
    HPSKLFWGMXKJLX-RIYZIHGNSA-N    		 CN1C(=O)/C(=C/c2ccc(cc2)C(O)=O)c3ccc(N)c
    c13; CN1c2cc(ccc2C(=Cc3ccc(cc3)C(=O)O)C1
    =O)N; CN1c2cc(ccc2/C(=C\c3ccc(cc3)C(=O)O
    )/C1=O)N; CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c
    3ccc(N)cc13    		 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid;
    (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
    18142 A7Y
    CHEMBL4083340    		 2 C29 H28 Cl N3 O2 InChI=1S/C29H28ClN3O2/c1-
    32(23-14-15-33(19-23)18-2
    0-10-12-22(30)13-11-20)29
    (34)26-17-28(21-6-5-7-24(
    16-21)35-2)31-27-9-4-3-8-
    25(26)27/h3-13,16-17,23H,
    14-15,18-19H2,1-2H3/t23-/
    m1/s1;
    UPCGOPZWVBKZPL-HSZRJFAPSA-N    		 c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc
    (ccc3)OC)c4)=O)cc5)Cl; CN(C1CCN(C1)Cc2cc
    c(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)
    OC; COc1cccc(c1)c2cc(C(=O)N(C)[CH]3CCN(C
    3)Cc4ccc(Cl)cc4)c5ccccc5n2; CN([C@@H]1CC
    N(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)
    c5cccc(c5)OC; COc1cccc(c1)c2cc(C(=O)N(C)
    [C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2    		 N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
    18143 A7Z 6 C19 H15 F N2 O4 S InChI=1S/C19H15FN2O4S/c1-
    3-11-22-13-21-18(15-5-4-6
    -17(12-15)25-2)19(22)14-7
    -9-16(10-8-14)26-27(20,23
    )24/h1,4-10,12-13H,11H2,2
    H3;
    UQAHOPRAUGLTTO-UHFFFAOYSA-N    		 S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc
    (ccc3)OC; COc1cccc(c1)c2ncn(CC#C)c2c3ccc
    (O[S](F)(=O)=O)cc3; COc1cccc(c1)c2c(n(cn
    2)CC#C)c3ccc(cc3)OS(=O)(=O)F    		 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
    18144 A80
    CHEMBL25202
    DB04942
    ZINC000000538415    		 2 C22 H25 N O3 InChI=1S/C22H25NO3/c1-21(
    2)11-12-22(3,4)18-13-16(9
    -10-17(18)21)23-19(24)14-
    5-7-15(8-6-14)20(25)26/h5
    -10,13H,11-12H2,1-4H3,(H,
    23,24)(H,25,26);
    MUTNCGKQJGXKEM-UHFFFAOYSA-N    		 CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)
    =O)ccc12; CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc
    (cc3)C(=O)O)(C)C)C; O=C(O)c1ccc(cc1)C(=O
    )Nc2ccc3c(c2)C(CCC3(C)C)(C)C    		 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
    18145 A81
    ZINC000003178361    		 20 C15 H7 Br2 N9 O4 InChI=1S/C15H7Br2N9O4/c16
    -7-12-18-1-5(3-24(12)22-1
    4(7)27)9-11(26(29)30)10(2
    1-20-9)6-2-19-13-8(17)15(
    28)23-25(13)4-6/h1-4H,(H,
    20,21)(H,22,27)(H,23,28);
    ZXUYYFPIPVTPJS-UHFFFAOYSA-N    		 C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C
    4=CN5C(=C(C(=O)N5)Br)N=C4)[N+](=O)[O-];
    C2=NC1=C(C(NN1C=C2c5c([N+]([O-])=O)c(C=3
    C=NC=4N(C=3)NC(C=4Br)=O)nn5)=O)Br; [O-][
    N+](=O)c1c([nH]nc1C2=CN3NC(=O)C(=C3N=C2)
    Br)C4=CN5NC(=O)C(=C5N=C4)Br    		 6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one)
    18146 A82
    CHEMBL2165191
    DB14980
    ZINC000038628584    		 2 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-14
    -11-17(15(2)23-18-6-4-3-5
    -16(18)22(28)29)21-24-19(
    12-20(27)26(21)13-14)25-7
    -9-30-10-8-25/h3-6,11-13,
    15,23H,7-10H2,1-2H3,(H,28
    ,29)/t15-/m1/s1;
    IRTDIKMSKMREGO-OAHLLOKOSA-N    		 C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C
    (N=C23)N4CCOCC4)C; CC1=CN2C(=O)C=C(N=C2C
    (=C1)[C@@H](C)Nc3ccccc3C(=O)O)N4CCOCC4;
    C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C
    =C(N=C23)N4CCOCC4)C; CC1=CN2C(=O)C=C(N=C
    2C(=C1)C(C)Nc3ccccc3C(=O)O)N4CCOCC4; O=C
    (O)c1ccccc1NC(C=4C3=NC(N2CCOCC2)=CC(=O)N
    3C=C(C=4)C)C    		 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
    18147 A83
    CHEMBL1230747
    ZINC000024719581    		 1 C37 H48 N6 O7 S InChI=1S/C37H48N6O7S/c1-2
    6(2)23-42(51(47,48)32-18-
    16-31(49-6)17-19-32)25-34
    (44)33(20-27-10-8-7-9-11-
    27)43-24-30(40-41-43)22-3
    8-35(45)29-14-12-28(13-15
    -29)21-39-36(46)50-37(3,4
    )5/h7-19,24,26,33-34,44H,
    20-23,25H2,1-6H3,(H,38,45
    )(H,39,46)/t33-,34+/m0/s1;
    XWYIBXKLXLXYMK-SZAHLOSFSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)
    CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O
    )(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=
    O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3c
    c(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3;
    CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)CNC(=O)
    c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4
    ccc(cc4)OC; O=C(OC(C)(C)C)NCc1ccc(cc1)C(
    =O)NCc2nnn(c2)C(C(O)CN(CC(C)C)S(=O)(=O)c
    3ccc(OC)cc3)Cc4ccccc4; COc1ccc(cc1)[S](=
    O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3
    cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3    		 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
    18148 A84
    DB07323
    ZINC000014964902    		 1 C22 H25 F N2 O4 S InChI=1S/C22H25FN2O4S/c1-
    25(2)13-5-7-16-14-17(23)1
    0-12-20(16)30(28,29)24-19
    -11-9-15-6-3-4-8-18(15)21
    (19)22(26)27/h5,7,9-12,14
    ,24H,3-4,6,8,13H2,1-2H3,(
    H,26,27)/b7-5-;
    CTZLIARLNXSXGL-ALCCZGGFSA-N    		 CN(C)CC=Cc1cc(F)ccc1[S](=O)(=O)Nc2ccc3CC
    CCc3c2C(O)=O; CN(C)C\C=C/c1cc(ccc1S(=O)(
    =O)Nc2ccc3c(c2C(=O)O)CCCC3)F; Fc1ccc(c(\
    C=C/CN(C)C)c1)S(=O)(=O)Nc2ccc3c(c2C(=O)O
    )CCCC3; CN(C)CC=Cc1cc(ccc1S(=O)(=O)Nc2cc
    c3c(c2C(=O)O)CCCC3)F; CN(C)C\C=C/c1cc(F)
    ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O    		 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
    18149 A85
    ZINC000098208636    		 2 C44 H56 F2 N8 O6 InChI=1S/C44H56F2N8O6/c1-
    29(2)37(51-41(57)53(5)27-
    33-21-13-15-23-47-33)39(5
    5)49-35(25-31-17-9-7-10-1
    8-31)43(45,46)44(59,60)36
    (26-32-19-11-8-12-20-32)5
    0-40(56)38(30(3)4)52-42(5
    8)54(6)28-34-22-14-16-24-
    48-34/h7-24,29-30,35-38,5
    9-60H,25-28H2,1-6H3,(H,49
    ,55)(H,50,56)(H,51,57)(H,
    52,58)/t35-,36-,37-,38-/m
    0/s1;
    CGJKKYBHEOTRNM-ZQWQDMLBSA-N    		 CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2
    )NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)
    (O)O)NC(=O)N(C)Cc4ccccn4; CC(C)[C@H](NC(
    =O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)
    C(O)(O)C(F)(F)[C@H](Cc3ccccc3)NC(=O)[C@@
    H](NC(=O)N(C)Cc4ccccn4)C(C)C; O=C(N(Cc1n
    cccc1)C)NC(C(=O)NC(Cc2ccccc2)C(F)(F)C(O)
    (O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)C
    c4ccccc4)C(C)C; CC(C)[C@@H](C(=O)N[C@@H]
    (Cc1ccccc1)C(C([C@H](Cc2ccccc2)NC(=O)[C@
    H](C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)(O)O)N
    C(=O)N(C)Cc4ccccn4; CC(C)[CH](NC(=O)N(C)
    Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)C(O)(O)C(
    F)(F)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C
    )Cc4ccccn4)C(C)C    		 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18150 A86 1299 C42 H58 O6 InChI=1S/C42H58O6/c1-29(1
    8-14-19-31(3)22-23-37-38(
    6,7)26-35(47-33(5)43)27-4
    0(37,10)46)16-12-13-17-30
    (2)20-15-21-32(4)36(45)28
    -42-39(8,9)24-34(44)25-41
    (42,11)48-42/h12-22,34-35
    ,44,46H,24-28H2,1-11H3/b1
    3-12+,18-14+,20-15+,29-16
    +,30-17+,31-19+,32-21+/t2
    3-,34-,35-,40+,41+,42-/m0
    /s1;
    SJWWTRQNNRNTPU-XJUZQKKNSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1
    (O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O
    )OC(=O)C)(C)C; C\C(=C/C=C/C=C(/C=C/C=C(\
    C)C(=O)CC12C(C)(CC(O)CC1(C)O2)C)C)[C@H]=
    C[C@H]=C([C@H]=C=C3\C(C)(C)CC(CC3(O)C)OC
    (=O)C)C; C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\
    C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)
    /C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O
    C(=O)C)(C)O; CC(=O)O[CH]1CC(C)(C)[C](=[C
    ]=[CH]C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C
    (=O)C[C]23O[C]2(C)C[CH](O)CC3(C)C)[C](C)
    (O)C1; CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[
    CH]C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C
    (/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(
    C)C)[C@](C)(O)C1    		 (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate;
    Fucoxanthin
    18151 A87
    CHEMBL5189102    		 1 C23 H36 N2 O InChI=1S/C23H36N2O/c1-2-3
    -14-25(15-12-19-8-6-4-5-7
    -9-19)16-13-20-18-24-23-1
    7-21(26)10-11-22(20)23/h1
    0-11,17-19,24,26H,2-9,12-
    16H2,1H3;
    KRICXPIAKQTZMM-UHFFFAOYSA-N    		 CCCCN(CCC1CCCCCC1)CCc2c[nH]c3cc(O)ccc23;
    CCCCN(CCc1c[nH]c2c1ccc(c2)O)CCC3CCCCCC3    		 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol
    18152 A88
    CHEMBL443030
    DB02804
    ZINC000003833857    		 2 C34 H37 N3 O6 InChI=1S/C34H37N3O6/c1-42
    -32-18-26(13-15-29(32)38)
    21-36-28(17-24-9-5-3-6-10
    -24)31(40)23-35(20-25-11-
    7-4-8-12-25)37(34(36)41)2
    2-27-14-16-30(39)33(19-27
    )43-2/h3-16,18-19,28,31,3
    8-40H,17,20-23H2,1-2H3/t2
    8-,31-/m1/s1;
    PMBZSBGCSQGJAQ-GRKNLSHJSA-N    		 O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccc
    cc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5; COc1cc(c
    cc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3cc
    c(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5; COc1c
    c(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)
    O)Cc4ccccc4)O)Cc5ccccc5; COc1cc(CN2[CH](
    Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O
    )c(OC)c5)C2=O)ccc1O; COc1cc(CN2[C@H](Cc3
    ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c
    (OC)c5)C2=O)ccc1O    		 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE;
    A-98881
    18153 A89
    ZINC000150341868    		 1 C30 H31 Br F2 I N4 O7 P InChI=1S/C30H31BrF2IN4O7P
    /c1-17-14-20(9-12-23(17)3
    1)28(41)38-25(15-18-7-10-
    21(11-8-18)30(32,33)46(43
    ,44)45)29(42)37-24(26(35)
    39)6-3-13-36-27(40)19-4-2
    -5-22(34)16-19/h2,4-5,7-1
    2,14,16,24-25H,3,6,13,15H
    2,1H3,(H2,35,39)(H,36,40)
    (H,37,42)(H,38,41)(H2,43,
    44,45)/t24-,25-/m0/s1;
    PSWNGHKKMCDZPT-DQEYMECFSA-N    		 Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)
    c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)
    cc3C; Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(c
    c2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=
    O)c3cccc(c3)I)C(=O)N; Cc1cc(ccc1Br)C(=O)
    N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O
    )N[CH](CCCNC(=O)c3cccc(I)c3)C(N)=O; Cc1c
    c(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)
    [P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc
    (I)c3)C(N)=O; Cc1cc(ccc1Br)C(=O)NC(Cc2cc
    c(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)
    c3cccc(c3)I)C(=O)N    		 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
    18154 A8A 1 C29 H28 O10 Se2 InChI=1S/C29H28O10Se2/c1-
    36-20-14-24-16(12-26(40-2
    4)18(30)4-6-28(32)33)10-2
    2(20)38-8-3-9-39-23-11-17
    -13-27(19(31)5-7-29(34)35
    )41-25(17)15-21(23)37-2/h
    10-15H,3-9H2,1-2H3,(H,32,
    33)(H,34,35);
    IYWSPLCFUFZLKK-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCCOc3cc4cc([se]c4cc3OC)C(=
    O)CCC(=O)O)cc([se]2)C(=O)CCC(=O)O; COc1c
    c2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C
    (=O)CCC(O)=O)C(=O)CCC(O)=O    		 4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid
    18155 A8B
    CHEMBL1082738
    DB04616
    ZINC000012504439    		 1 C30 H36 N4 InChI=1S/C30H36N4/c1(3-11
    -20-31-27-19-22-32-26-16-
    8-5-13-23(26)27)2-4-12-21
    -33-30-24-14-6-9-17-28(24
    )34-29-18-10-7-15-25(29)3
    0/h5-6,8-9,13-14,16-17,19
    ,22H,1-4,7,10-12,15,18,20
    -21H2,(H,31,32)(H,33,34);
    UNVOAAWEEGAXTN-UHFFFAOYSA-N    		 n2c1c(cccc1)c(cc2)NCCCCCCCCNc3c5c(nc4c3C
    CCC4)cccc5; c1ccc2c(c1)c(ccn2)NCCCCCCCCN
    c3c4ccccc4nc5c3CCCC5; C(CCCCNc1c2CCCCc2n
    c3ccccc13)CCCNc4ccnc5ccccc45    		 N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE;
    TACRINE(8)-4-AMINOQUINOLINE
    18156 A8C
    CHEMBL116212
    ZINC000001531044    		 1 C4 H8 O2 S InChI=1S/C4H8O2S/c1-7-3-2
    -4(5)6/h2-3H2,1H3,(H,5,6);
    CAOMCZAIALVUPA-UHFFFAOYSA-N    		 CSCCC(O)=O; CSCCC(=O)O 3-(methylsulfanyl)propanoic acid
    18157 A8D
    ZINC000145670364    		 2 C11 H12 N2 O4 S InChI=1S/C11H12N2O4S/c1-1
    7-8-3-4-9-7(5-8)6-10(12-9
    )11(14)13-18(2,15)16/h3-6
    ,12H,1-2H3,(H,13,14);
    DXGOZIMONBKDBI-UHFFFAOYSA-N    		 COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O;
    COc1ccc2nc(cc2c1)C(=O)NS(C)(=O)=O; COc1c
    cc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C    		 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
    18158 A8E
    ZINC000002046242    		 0 C5 H8 Br N O2 InChI=1S/C5H8BrNO2/c1-3(6
    )2-4(7)5(8)9/h4H,1-2,7H2,
    (H,8,9)/t4-/m0/s1;
    YTCSGBSYHNQHFD-BYPYZUCNSA-N    		 Br\C(=C)CC(N)C(=O)O; N[C@@H](CC(Br)=C)C(
    O)=O; C=C(C[C@@H](C(=O)O)N)Br; C=C(CC(C(
    =O)O)N)Br; N[CH](CC(Br)=C)C(O)=O    		 (2S)-2-amino-4-bromopent-4-enoic acid
    18159 A8F
    CHEMBL5559452
    ZINC000000038282    		 2 C19 H23 Cl N2 O InChI=1S/C19H23ClN2O/c1-1
    4-12-18(19(23)13-21-10-4-
    3-5-11-21)15(2)22(14)17-8
    -6-16(20)7-9-17/h6-9,12H,
    3-5,10-11,13H2,1-2H3;
    VXQIPRWKLACSKZ-UHFFFAOYSA-N    		 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3;
    Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
    ; O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCC
    CC3    		 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
    18160 A8G
    ZINC000016083111    		 1 C4 H6 O3 InChI=1S/C4H6O3/c5-4(6)3-
    1-2-7-3/h3H,1-2H2,(H,5,6)
    /t3-/m0/s1;
    ZKCXAZCRQJSFTQ-VKHMYHEASA-N    		 OC(=O)[C@@H]1CCO1; O=C(O)C1CCO1; C1CO[C@
    @H]1C(=O)O; OC(=O)[CH]1CCO1; C1COC1C(=O)
    O    		 (2S)-oxetane-2-carboxylic acid
    18161 A8H 1 C14 H15 N O2 InChI=1S/C14H15NO2/c16-13
    -11-7-6-10(8-12(11)14(17)
    15-13)9-4-2-1-3-5-9/h1-5,
    10-12H,6-8H2,(H,15,16,17)
    /t10-,11-,12+/m0/s1;
    SHLALXCFPAKZHG-SDDRHHMPSA-N    		 c1ccc(cc1)C2CCC3C(C2)C(=O)NC3=O; O=C1NC(
    =O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3; c1c
    cc(cc1)[C@H]2CC[C@H]3[C@@H](C2)C(=O)NC3=
    O; O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc
    3    		 (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
    18162 A8I
    ZINC000000409186    		 1 C14 H10 O3 InChI=1S/C14H10O3/c15-13(
    10-5-2-1-3-6-10)11-7-4-8-
    12(9-11)14(16)17/h1-9H,(H
    ,16,17);
    AXJXRLHTQQONQR-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O; OC(=O)c
    1cccc(c1)C(=O)c2ccccc2    		 3-benzoylbenzoic acid;
    3-(phenylcarbonyl)benzoic acid;
    benzophenone-3-carboxylic acid;
    3-carboxybenzophenone
    18163 A8J
    ZINC000066325812    		 1 C13 H16 O3 InChI=1S/C13H16O3/c1-9(14
    )10-6-5-7-11(8-10)12(15)1
    6-13(2,3)4/h5-8H,1-4H3;
    YESSMNWGVXXGJB-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)C(=O)OC(C)(C)C tert-butyl 3-ethanoylbenzoate;
    317829-73-5
    18164 A8K
    CHEMBL3183502
    ZINC000000136154    		 4 C12 H10 O2 S InChI=1S/C12H10O2S/c13-9-
    1-5-11(6-2-9)15-12-7-3-10
    (14)4-8-12/h1-8,13-14H;
    VWGKEVWFBOUAND-UHFFFAOYSA-N    		 Oc1ccc(Sc2ccc(O)cc2)cc1; c1cc(ccc1O)Sc2c
    cc(cc2)O    		 4-(4-hydroxyphenyl)sulfanylphenol
    18165 A8L
    ZINC000026858666    		 2 C19 H23 Cl N2 O2 InChI=1S/C19H23ClN2O2/c1-
    13-11-18(19(24)12-21-9-7-
    17(23)8-10-21)14(2)22(13)
    16-5-3-15(20)4-6-16/h3-6,
    11,17,23H,7-10,12H2,1-2H3;
    ORYIJHQLVLSPRM-UHFFFAOYSA-N    		 c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3
    C)Cl; Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3C
    CC(CC3)O; Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)
    CN3CCC(O)CC3    		 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
    18166 A8M
    CHEMBL1187706
    ZINC000040913762    		 2 C15 H25 N7 O3 InChI=1S/C15H25N7O3/c1-8-
    20-10-13(17)18-7-19-14(10
    )22(8)15-12(24)11(23)9(25
    -15)6-21(2)5-3-4-16/h7,9,
    11-12,15,23-24H,3-6,16H2,
    1-2H3,(H2,17,18,19)/t9-,1
    1-,12-,15-/m1/s1;
    PCQBSZQRAFEGGW-SDBHATRESA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCCN)O)O)
    N; Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C
    @H](O3)C[N@@](C)CCCN)O)O)N; CN(CCCN)C[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)
    ncnc23; n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN
    (CCCN)C)N; CN(CCCN)C[CH]1O[CH]([CH](O)[C
    H]1O)n2c(C)nc3c(N)ncnc23    		 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
    18167 A8N
    DB04617    		 1 C21 H33 N3 InChI=1S/C21H31N3/c22-15-
    9-3-1-2-4-10-16-23-21-17-
    11-5-7-13-19(17)24-20-14-
    8-6-12-18(20)21/h5,7,11,1
    3H,1-4,6,8-10,12,14-16,22
    H2,(H,23,24)/p+2;
    LFBAUYQQFKFFCF-UHFFFAOYSA-P    		 c2c1c(c3c([nH+]c1ccc2)CCCC3)NCCCCCCCC[NH
    3+]; c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCC
    CCCC[NH3+]; [NH3+]CCCCCCCCNc1c2CCCCc2[nH
    +]c3ccccc13    		 N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE;
    (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM
    18168 A8O
    CHEMBL5276142    		 2 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c1-14
    -11-19(20(25)13-22-9-7-18
    (24)8-10-22)15(2)23(14)17
    -5-3-16(12-21)4-6-17/h3-6
    ,11,18,24H,7-10,13H2,1-2H
    3;
    WFOUOZGIXDMUJU-UHFFFAOYSA-N    		 C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)c
    c3)=O; Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN
    3CCC(CC3)O; Cc1cc(c(C)n1c2ccc(cc2)C#N)C(
    =O)CN3CCC(O)CC3    		 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
    18169 A8P 1 C23 H42 N7 O12 P2 InChI=1S/C23H41N7O12P2/c1
    -2-3-4-5-6-7-8-25-23-29-1
    6-20(24)27-12-28-21(16)30
    (23)22-19(34)18(33)15(41-
    22)11-40-44(37,38)42-43(3
    5,36)39-10-13-17(32)14(31
    )9-26-13/h12-15,17-19,22,
    26,31-34H,2-11H2,1H3,(H,2
    5,29)(H,35,36)(H,37,38)(H
    2,24,27,28)/p+1/t13-,14+,
    15-,17-,18-,19-,22-/m1/s1;
    HQJQCBXMIIQUTE-WBZRXDBSSA-O    		 CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O; CCCCCCCC
    Nc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C
    @H](C[NH2+]4)O)O)O)O)N; O=P(OCC1[NH2+]CC
    (O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc2
    3)N)NCCCCCCCC)C(O)C4O; CCCCCCCCNc1nc2c(n
    cnc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4
    C(C(C[NH2+]4)O)O)O)O)N; CCCCCCCCNc1nc2c(
    N)ncnc2n1[CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)OC[CH]4[NH2+]C[CH](O)[CH]4O)[CH](O)[C
    H]3O    		 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
    18170 A8Q 6 C16 H19 Cl N InChI=1S/C16H18ClN/c1-11(
    2)13-5-3-4-6-14(13)15-8-7
    -12(10-18)9-16(15)17/h3-9
    ,11H,10,18H2,1-2H3/p+1;
    XAFZSQVXSGXDQY-UHFFFAOYSA-O    		 CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]; CC(C)c
    1ccccc1c2ccc(C[NH3+])cc2Cl    		 [3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
    18171 A8R
    CHEMBL3678128
    ZINC000205989875    		 6 C33 H37 Cl N2 O4 InChI=1S/C33H37ClN2O4/c1-
    19-21(3)36(18-23-8-14-28(
    34)30(16-23)40-22(4)32(38
    )39)29-15-11-25(17-27(19)
    29)31(37)35-20(2)24-9-12-
    26(13-10-24)33(5,6)7/h8-1
    7,20,22H,18H2,1-7H3,(H,35
    ,37)(H,38,39)/t20-,22-/m0
    /s1;
    NPMSSJHJPGMEJW-UNMCSNQZSA-N    		 C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)
    C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)
    C; C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@
    @H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C
    (C)(C)C; CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1c
    c2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C
    )c2C; Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(
    cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)
    C; Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3cc
    c(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@@H](C)C(=
    O)O)Cl)C    		 (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
    18172 A8S
    CHEMBL288040
    DB16829
    ZINC000004492870    		 51 C15 H20 O4 InChI=1S/C15H20O4/c1-10(7
    -13(17)18)5-6-15(19)11(2)
    8-12(16)9-14(15,3)4/h5-8,
    19H,9H2,1-4H3,(H,17,18)/b
    6-5+,10-7-/t15-/m1/s1;
    JLIDBLDQVAYHNE-YKALOCIXSA-N    		 O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)
    C; CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)
    C; CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=
    C/C(O)=O; CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)
    C)=CC(O)=O; CC1=CC(=O)CC([C@]1(/C=C/C(=C
    C(=O)O)C)O)(C)C    		 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;
    (+)-abscisic acid;
    (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
    18173 A8T
    CHEMBL485870
    ZINC000043197966    		 1 C27 H29 N5 O InChI=1S/C27H29N5O/c1-27(
    2,33)21-12-13-25(28-19-21
    )31-14-16-32(17-15-31)26-
    23-11-7-6-10-22(23)24(29-
    30-26)18-20-8-4-3-5-9-20/
    h3-13,19,33H,14-18H2,1-2H
    3;
    KSWYJUIFHPSZOL-UHFFFAOYSA-N    		 CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccc
    cc4)c5ccccc35; CC(C)(c1ccc(nc1)N2CCN(CC2
    )c3c4ccccc4c(nn3)Cc5ccccc5)O; n1cc(ccc1N
    5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(
    C)C    		 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
    18174 A8U 1 C28 H32 N4 O3 InChI=1S/C28H32N4O3/c1-3-
    16-35-27(34)32-15-14-31(1
    8-19(32)2)26(33)22-5-4-21
    -8-11-24(30-25(21)17-22)2
    0-6-9-23(10-7-20)28(29)12
    -13-28/h4-11,17,19H,3,12-
    16,18,29H2,1-2H3/t19-/m1/
    s1;
    LQPPQWZUQVJLGH-LJQANCHMSA-N    		 CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc
    3c2)c4ccc(cc4)C5(N)CC5; CCCOC(=O)N1CCN(C
    C1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC
    5)N; CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3
    ccc(nc3c2)c4ccc(cc4)C5(N)CC5; CCCOC(=O)N
    1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc
    (cc4)C5(CC5)N    		 propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
    18175 A8V
    ZINC000230507470    		 2 C16 H24 O3 InChI=1S/C16H24O3/c17-10-
    9-16(18)14-7-4-8-15(11-14
    )19-12-13-5-2-1-3-6-13/h4
    ,7-8,11,13,16-18H,1-3,5-6
    ,9-10,12H2/t16-/m0/s1;
    JEPZJYPEDPLQFU-INIZCTEOSA-N    		 OC(CCO)c2cc(OCC1CCCCC1)ccc2; c1cc(cc(c1)
    OCC2CCCCC2)[C@H](CCO)O; OCC[CH](O)c1cccc
    (OCC2CCCCC2)c1; c1cc(cc(c1)OCC2CCCCC2)C(
    CCO)O; OCC[C@H](O)c1cccc(OCC2CCCCC2)c1    		 (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
    18176 A8W
    CHEMBL1179605
    ZINC000005167145    		 23 C21 H32 O5 S InChI=1S/C21H32O5S/c1-13(
    22)17-6-7-18-16-5-4-14-12
    -15(26-27(23,24)25)8-10-2
    0(14,2)19(16)9-11-21(17,1
    8)3/h4,15-19H,5-12H2,1-3H
    3,(H,23,24,25)/t15-,16-,1
    7+,18-,19-,20-,21+/m0/s1;
    DIJBBUIOWGGQOP-QGVNFLHTSA-N    		 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)
    C; CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O
    S(=O)(=O)O)C)C; CC(=O)[CH]1CC[CH]2[CH]3C
    C=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)
    (=O)=O; CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4
    C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)
    (=O)=O    		 Pregnenolone sulfate;
    pregn-5-en-3beta-ol-20-one-3beta-sulfate
    18177 A8X
    CHEMBL361812
    DB13036
    ZINC000003798772    		 1 C21 H21 F N2 O4 S InChI=1S/C21H21FN2O4S/c22
    -14-5-8-16(9-6-14)29(27,2
    8)23-15-7-10-20-18(13-15)
    17-3-1-2-4-19(17)24(20)12
    -11-21(25)26/h1-6,8-9,15,
    23H,7,10-13H2,(H,25,26)/t
    15-/m1/s1;
    LDXDSHIEDAPSSA-OAHLLOKOSA-N    		 OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)
    (=O)c4ccc(F)cc4; OC(=O)CCn1c2CC[C@H](Cc2
    c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4; c1ccc
    2c(c1)c3c(n2CCC(=O)O)CCC(C3)NS(=O)(=O)c4
    ccc(cc4)F; c1ccc2c(c1)c3c(n2CCC(=O)O)CC[
    C@H](C3)NS(=O)(=O)c4ccc(cc4)F    		 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;
    Ramatroban
    18178 A8Z
    CHEMBL1256760
    ZINC000004654893    		 25 C21 H34 O3 InChI=1S/C21H34O3/c1-20-9
    -7-14(23)11-13(20)3-4-15-
    16-5-6-18(19(24)12-22)21(
    16,2)10-8-17(15)20/h13-18
    ,22-23H,3-12H2,1-2H3/t13-
    ,14+,15-,16-,17-,18+,20-,
    21-/m0/s1;
    CYKYBWRSLLXBOW-GDYGHMJCSA-N    		 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](
    C(=O)CO)[C]4(C)CC[CH]23; C[C@]12CC[C@@H]
    (O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)C
    O)[C@@]4(C)CC[C@H]23; C[C@]12CC[C@H](C[C
    @@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@
    @H]4C(=O)CO)C)O; CC12CCC(CC1CCC3C2CCC4(C
    3CCC4C(=O)CO)C)O    		 Tetrahydrodeoxycorticosterone
    18179 A90
    CHEMBL71685
    DB21162
    ZINC000000608296    		 1 C16 H16 Cl N O4 S InChI=1S/C16H16ClNO4S/c17
    -14-5-7-15(8-6-14)23(21,2
    2)18-10-9-12-1-3-13(4-2-1
    2)11-16(19)20/h1-8,18H,9-
    11H2,(H,19,20);
    IULOBWFWYDMECP-UHFFFAOYSA-N    		 c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)
    O; OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)c
    c2)cc1    		 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid;
    Daltroban
    18180 A91
    DB07324
    ZINC000016052437    		 1 C17 H15 N5 O2 InChI=1S/C17H15N5O2/c1-12
    -10-15(21-16(18)20-12)7-6
    -13-4-2-3-5-14(13)11-19-2
    2-8-9-24-17(22)23/h2-5,8-
    10,19H,11H2,1H3,(H2,18,20
    ,21);
    ZUJWSOPIDUWELP-UHFFFAOYSA-N    		 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O; C
    c1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O; O=
    C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N    		 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE
    18181 A92
    CHEMBL1089125
    ZINC000049066661    		 1 C19 H19 F N4 O InChI=1S/C19H19FN4O/c20-1
    4-10-11(15-5-1-2-9-22-15)
    7-8-12(14)19-23-16-6-3-4-
    13(18(21)25)17(16)24-19/h
    3-4,6-8,10,15,22H,1-2,5,9
    H2,(H2,21,25)(H,23,24)/t1
    5-/m0/s1;
    LGVIXHMVSRYWJL-HNNXBMFYSA-N    		 c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)C4CCCCN4
    )C(=O)N; NC(=O)c1cccc2nc([nH]c12)c3ccc(c
    c3F)[CH]4CCCCN4; NC(=O)c1cccc2nc([nH]c12
    )c3ccc(cc3F)[C@@H]4CCCCN4; c1cc(c2c(c1)n
    c([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N    		 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide
    18182 A93
    CHEMBL1213031
    ZINC000058564064    		 2 C23 H19 F O3 InChI=1S/C23H19FO3/c1-15-
    12-18(13-16(2)22(15)25)7-
    6-17-4-3-5-19(14-17)23(26
    )27-21-10-8-20(24)9-11-21
    /h3-14,25H,1-2H3/b7-6+;
    YDSMVVNYVJZDET-VOTSOKGWSA-N    		 Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)c
    c(C)c1O; Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C
    (=O)Oc3ccc(cc3)F; Cc1cc(cc(c1O)C)C=Cc2cc
    cc(c2)C(=O)Oc3ccc(cc3)F; Cc1cc(C=Cc2cccc
    (c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O; Fc3ccc(O
    C(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc
    3    		 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate;
    (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
    18183 A94
    DB07325
    ZINC000036966118    		 2 C17 H19 N5 O4 S InChI=1S/C17H19N5O4S/c1-1
    1-7-14(22-17(18)21-11)10-
    20-27(24,25)15-4-2-3-13(8
    -15)19-9-12-5-6-26-16(12)
    23/h2-4,7-9,19-20H,5-6,10
    H2,1H3,(H2,18,21,22)/b12-
    9+;
    VCOKUBHAJVTVNG-FMIVXFBMSA-N    		 Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C
    \3/CCOC3=O; Cc1cc(nc(n1)N)CNS(=O)(=O)c2c
    ccc(c2)NC=C3CCOC3=O; Cc1cc(CN[S](=O)(=O)
    c2cccc(NC=C3CCOC3=O)c2)nc(N)n1; O=S(=O)(
    NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)c
    cc3; Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CC
    OC3=O)c2)nc(N)n1    		 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
    18184 A95
    CHEMBL3753077
    ZINC000009458454    		 1 C25 H26 N2 O5 InChI=1S/C25H26N2O5/c1-30
    -21-10-6-19(7-11-21)25(12
    -15-31-16-13-25)17-26-23(
    28)18-4-8-20(9-5-18)27-24
    (29)22-3-2-14-32-22/h2-11
    ,14H,12-13,15-17H2,1H3,(H
    ,26,28)(H,27,29);
    ZJZWZIXSGNFWQQ-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)N
    C(=O)c4ccco4; COc1ccc(cc1)C2(CCOCC2)CNC(
    =O)c3ccc(NC(=O)c4occc4)cc3    		 N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)furan-2-carboxamide;
    JW55 Inhibitor
    18185 A96
    CHEMBL491429
    DB07326
    ZINC000020149010    		 2 C19 H11 Cl F3 N5 O2 InChI=1S/C19H11ClF3N5O2/c
    20-14-5-4-13-16(15(14)18(
    29)27-12-7-24-9-25-8-12)3
    0-28-17(13)26-11-3-1-2-10
    (6-11)19(21,22)23/h1-9H,(
    H,26,28)(H,27,29);
    FEGRQUWSKADGSP-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncn
    c4)Cl)C(F)(F)F; FC(F)(F)c1cc(ccc1)Nc3noc
    2c(c(Cl)ccc23)C(=O)Nc4cncnc4; FC(F)(F)c1
    cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1    		 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
    18186 A97
    CHEMBL2204995
    ZINC000095564006    		 1 C31 H39 N7 O2 InChI=1S/C31H39N7O2/c1-6-
    7-23-14-21(4)35-31(40)26(
    23)18-33-30(39)25-15-24(1
    6-28-27(25)19-34-38(28)20
    (2)3)22-8-9-32-29(17-22)3
    7-12-10-36(5)11-13-37/h8-
    9,14-17,19-20H,6-7,10-13,
    18H2,1-5H3,(H,33,39)(H,35
    ,40);
    ULNXAWLQFZMIHX-UHFFFAOYSA-N    		 CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4c
    cnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C; CCCC1=
    C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C
    )C)c4ccnc(c4)N5CCN(CC5)C; c4(c2ccnc(N1CC
    N(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=
    O)c5c(c4)n(C(C)C)nc5    		 N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
    18187 A98
    ZINC000000995905    		 1 C6 H9 N3 O2 S2 InChI=1S/C6H9N3O2S2/c1-3-
    12-6-9-8-4(13-6)7-5(10)11
    -2/h3H2,1-2H3,(H,7,8,10);
    SSCYIPXZAWJONZ-UHFFFAOYSA-N    		 CCSc1sc(NC(=O)OC)nn1; CCSc1nnc(s1)NC(=O)
    OC    		 methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate
    18188 A99
    ZINC000098208638    		 3 C18 H23 N6 O15 P3 InChI=1S/C18H23N6O15P3/c1
    -9(10-4-2-3-5-11(10)24(27
    )28)37-41(31,32)39-42(33,
    34)38-40(29,30)35-6-12-14
    (25)15(26)18(36-12)23-8-2
    2-13-16(19)20-7-21-17(13)
    23/h2-5,7-9,12,14-15,18,2
    5-26H,6H2,1H3,(H,29,30)(H
    ,31,32)(H,33,34)(H2,19,20
    ,21)/t9-,12+,14+,15+,18+/
    m0/s1;
    UOLVQBSMMHANLG-YBGGAFRISA-N    		 C[C@@H](c1ccccc1[N+](=O)[O-])OP(=O)(O)OP
    (=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O; C[C@H](O[P](O
    )(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cc
    ccc4[N+]([O-])=O; [O-][N+](=O)c1ccccc1C(
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2
    c(ncnc23)N)C(O)C4O)C; CC(c1ccccc1[N+](=O
    )[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O; C[CH](O[P](O)(
    =O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4[N+
    ]([O-])=O    		 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine
    18189 A9B
    CHEMBL4127864
    ZINC000000091379    		 2 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c12-
    8-3-1-7(2-4-8)9-5-6-10(16
    -9)11(15)14-13/h1-6H,13H2
    ,(H,14,15);
    CSIJNNYNKHESOD-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(o2)C(=O)NN)Cl; NNC(=O)c1o
    c(cc1)c2ccc(Cl)cc2    		 5-(4-chlorophenyl)furan-2-carbohydrazide
    18190 A9C 2 C34 H45 N5 O3 InChI=1S/C34H45N5O3/c1-34
    (2,3)20-29(21-35)33(41)37
    -30-9-6-10-31(30)42-24-27
    -8-5-7-26(19-27)22-36-32(
    40)28-13-11-25(12-14-28)2
    3-39-17-15-38(4)16-18-39/
    h5,7-8,11-14,19-20,30-31H
    ,6,9-10,15-18,22-24H2,1-4
    H3,(H,36,40)(H,37,41)/t30
    -,31+/m1/s1;
    BUZJOXNDWIIWSG-JSOSNVBQSA-N    		 CC(C)(C)/C=C(\C#N)/C(=O)N[C@@H]1CCC[C@@H
    ]1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC
    4)C; C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(c
    cc3)COC4CCCC4NC(=O)\C(=C\C(C)(C)C)C#N; C
    C(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)
    CNC(=O)c3ccc(cc3)CN4CCN(CC4)C; CN1CCN(CC
    1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH
    ]4NC(=O)C(=CC(C)(C)C)C#N)c3; CN1CCN(CC1)
    Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H
    ]4NC(=O)\C(=C\C(C)(C)C)C#N)c3    		 N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    18191 A9D 0 C14 H21 N3 O7 InChI=1S/C14H21N3O7/c15-8
    (12(19)20)7-24-13(21)10-4
    -2-5-16(10)11(18)9-3-1-6-
    17(9)14(22)23/h8-10H,1-7,
    15H2,(H,19,20)(H,22,23)/t
    8-,9-,10-/m0/s1;
    XVGHKAKDPMMTJO-GUBZILKMSA-N    		 O=C(N1C(C(=O)OCC(C(=O)O)N)CCC1)C2N(C(=O)
    O)CCC2; C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C
    (=O)O)C(=O)OC[C@@H](C(=O)O)N; N[C@@H](CO
    C(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(O)=O
    )C(O)=O; C1CC(N(C1)C(=O)C2CCCN2C(=O)O)C(
    =O)OCC(C(=O)O)N; N[CH](COC(=O)[CH]1CCCN1
    C(=O)[CH]2CCCN2C(O)=O)C(O)=O    		 (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolinate
    18192 A9E
    ZINC000000486827    		 3 C15 H21 N O2 InChI=1S/C15H21NO2/c1-2-1
    3-6-8-14(9-7-13)18-12-15(
    17)16-10-4-3-5-11-16/h6-9
    H,2-5,10-12H2,1H3;
    NWXWQKFUSIRDFR-UHFFFAOYSA-N    		 CCc1ccc(cc1)OCC(=O)N2CCCCC2; CCc1ccc(OCC
    (=O)N2CCCCC2)cc1    		 2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone
    18193 A9F 1 C34 H45 N5 O3 InChI=1S/C34H45N5O3/c1-34
    (2,3)20-29(21-35)33(41)37
    -30-9-6-10-31(30)42-24-27
    -8-5-7-26(19-27)22-36-32(
    40)28-13-11-25(12-14-28)2
    3-39-17-15-38(4)16-18-39/
    h5,7-8,11-14,19-20,30-31H
    ,6,9-10,15-18,22-24H2,1-4
    H3,(H,36,40)(H,37,41)/t30
    -,31+/m0/s1;
    BUZJOXNDWIIWSG-IOWSJCHKSA-N    		 CC(C)(C)/C=C(\C#N)/C(=O)N[C@H]1CCC[C@H]1
    OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)
    C; CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(C
    O[C@@H]4CCC[C@@H]4NC(=O)\C(=C\C(C)(C)C)C
    #N)c3; CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2
    cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C; C
    1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)CO
    C4C(CCC4)NC(=O)\C(=C\C(C)(C)C)C#N; CN1CC
    N(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CC
    C[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3    		 N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    18194 A9G
    CHEMBL3287735
    ZINC000072318146    		 3 C31 H38 N6 O2 InChI=1S/C31H38N6O2/c1-6-
    22(5)37-18-20(3)29-25(30(
    38)34-17-26-19(2)13-21(4)
    35-31(26)39)14-24(15-27(2
    9)37)23-7-8-28(33-16-23)3
    6-11-9-32-10-12-36/h7-8,1
    3-16,18,22,32H,6,9-12,17H
    2,1-5H3,(H,34,38)(H,35,39
    )/t22-/m0/s1;
    FKSFKBQGSFSOSM-QFIPXVFZSA-N    		 CC[C@H](C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C
    (NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C; c3c(c1c
    nc(cc1)N2CCNCC2)cc5c(c3C(NCC=4C(=O)NC(C)
    =CC=4C)=O)c(cn5C(CC)C)C; CCC(C)n1cc(c2c1
    cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc
    4)N5CCNCC5)C; CC[CH](C)n1cc(C)c2c1cc(cc2
    C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CC
    NCC5; CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NC
    C3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5    		 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide
    18195 A9H
    CHEMBL71893
    ZINC000002267806    		 1 C20 H30 O2 InChI=1S/C20H30O2/c1-13(2
    )14-6-8-16-15(12-14)7-9-1
    7-19(16,3)10-5-11-20(17,4
    )18(21)22/h7,12-13,16-17H
    ,5-6,8-11H2,1-4H3,(H,21,2
    2)/t16-,17+,19+,20+/m0/s1;
    RSWGJHLUYNHPMX-ONCXSQPRSA-N    		 CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C
    )C(O)=O)[C@H]2CC1; CC(C)C1=CC2=CC[C@@H]3
    [C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C; C
    C(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=
    O)[CH]2CC1; O=C(O)C1(CCCC2(C3C(=CCC12)C=
    C(CC3)C(C)C)C)C; CC(C)C1=CC2=CCC3C(C2CC1
    )(CCCC3(C)C(=O)O)C    		 Abietic acid
    18196 A9I
    CHEMBL3545365
    DB17191
    ZINC000113198271    		 2 C26 H21 F3 N4 O4 InChI=1S/C26H21F3N4O4/c27
    -15-3-5-16(6-4-15)31-24(3
    5)26(8-9-26)25(36)32-20-1
    2-19(29)21(13-18(20)28)37
    -17-7-10-30-22(11-17)33-2
    3(34)14-1-2-14/h3-7,10-14
    H,1-2,8-9H2,(H,31,35)(H,3
    2,36)(H,30,33,34);
    GNNDEPIMDAZHRQ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3cc(c(cc3F)
    Oc4ccnc(c4)NC(=O)C5CC5)F)F; Fc1ccc(NC(=O
    )C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5C
    C5)c4)cc3F)cc1    		 Altiratinib;
    N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;
    1-N'-[4-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;
    N-[4-[[2-[(Cyclopropylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide
    18197 A9J 19 F6 P InChI=1S/F6P/c1-7(2,3,4,5
    )6;
    WBPJDOUFWQVMRN-UHFFFAOYSA-N    		 FP(F)(F)(F)(F)F; F[P](F)(F)(F)(F)F Hexafluorophosphate anion
    18198 A9K 2 C13 H12 Cl N O InChI=1S/C13H12ClNO/c14-1
    2-7-9(8-15)5-6-10(12)11-3
    -1-2-4-13(11)16/h1-7,16H,
    8,15H2;
    IUGTZBMBEJSWNV-UHFFFAOYSA-N    		 NCc1ccc(c(Cl)c1)c2ccccc2O; c1ccc(c(c1)c2
    ccc(cc2Cl)CN)O    		 2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
    18199 A9L
    CHEMBL514800
    DB05676
    ZINC000030691736    		 2 C22 H24 N2 O7 S InChI=1S/C22H24N2O7S/c1-5
    -31-19-11-14(9-10-18(19)3
    0-3)17(12-32(4,28)29)24-2
    1(26)15-7-6-8-16(23-13(2)
    25)20(15)22(24)27/h6-11,1
    7H,5,12H2,1-4H3,(H,23,25)
    /t17-/m1/s1;
    IMOZEMNVLZVGJZ-QGZVFWFLSA-N    		 CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O
    )c3cccc(c3C2=O)NC(=O)C; c1(cccc3c1C(N(C(
    CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC
    (C)=O; CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O
    )N2C(=O)c3cccc(NC(C)=O)c3C2=O; CCOc1cc(c
    cc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O
    )NC(=O)C; CCOc1cc(ccc1OC)[C@@H](C[S](C)(
    =O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O    		 N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide
    18200 A9M
    CHEMBL4237704
    ZINC000064858699    		 5 C22 H45 N O2 InChI=1S/C22H45NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-19-22(25)2
    3-20-21-24/h24H,2-21H2,1H
    3,(H,23,25);
    AUJVQJHODMISJP-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)NCCO; O=C(NCCO)C
    CCCCCCCCCCCCCCCCCC    		 N-(2-hydroxyethyl)icosanamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).