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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.
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  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    35401 O1Z
    ZINC000095920920    		 1 C20 H21 N3 O S InChI=1S/C20H21N3OS/c21-1
    9-18(25-20(23-19)22-16-8-
    2-1-3-9-16)17(24)15-11-10
    -13-6-4-5-7-14(13)12-15/h
    4-7,10-12,16H,1-3,8-9,21H
    2,(H,22,23);
    SVWJDTLRFATPCQ-UHFFFAOYSA-N    		 O=C(c1sc(nc1N)NC2CCCCC2)c4cc3ccccc3cc4;
    c1ccc2cc(ccc2c1)C(=O)c3c(nc(s3)NC4CCCCC4
    )N; Nc1nc(NC2CCCCC2)sc1C(=O)c3ccc4ccccc4
    c3    		 [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
    35402 O2
    CHEMBL1234886
    DB09140    		 0 O2 InChI=1/O2/c1-2;
    MYMOFIZGZYHOMD-UHFFFAOYAM    		 O=O OXYGEN MOLECULE
    35403 O20
    CHEMBL5177043    		 1 C36 H46 Cl N3 O3 InChI=1S/C36H46ClN3O3/c1-
    23-9-8-10-30(37)29(23)22-
    39-16-13-25-19-26(11-12-2
    7(25)21-39)28-20-38-24(2)
    31(33(34(41)42)43-35(3,4)
    5)32(28)40-17-14-36(6,7)1
    5-18-40/h8-12,19-20,33H,1
    3-18,21-22H2,1-7H3,(H,41,
    42)/t33-/m0/s1;
    KETKYQCQNXUIQX-XIFFEERXSA-N    		 Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5C
    CC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C)Cl; Cc1
    cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([CH
    ](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5; Cc1
    cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@
    H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5; Cc
    1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC
    (CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)Cl;
    O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(c
    nc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl    		 (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
    35404 O21
    CHEMBL3980461    		 2 C30 H36 Cl2 N8 O4 InChI=1S/C30H36Cl2N8O4/c1
    -5-26(41)36-21-10-7-6-9-2
    0(21)35-24-18-25(34-19-33
    -24)40(12-8-11-39-15-13-3
    8(2)14-16-39)30(42)37-29-
    27(31)22(43-3)17-23(44-4)
    28(29)32/h5-7,9-10,17-19H
    ,1,8,11-16H2,2-4H3,(H,36,
    41)(H,37,42)(H,33,34,35);
    QBUHMHIIROCODG-UHFFFAOYSA-N    		 COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)
    c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl; C(CN1
    CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=
    O)c3ncnc(c3)Nc4ccccc4NC(=O)\C=C; CN1CCN(
    CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(
    =O)Nc4c(c(cc(c4Cl)OC)OC)Cl    		 N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
    35405 O22
    CHEMBL2089254
    ZINC000084689621    		 1 C15 H15 N5 O2 InChI=1S/C15H15N5O2/c1-2-
    22-15-11(8-16)12(17)7-13(
    20-15)19-10-5-3-9(4-6-10)
    14(18)21/h3-7H,2H2,1H3,(H
    2,18,21)(H3,17,19,20);
    JUNWGTQNFTURHK-UHFFFAOYSA-N    		 CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N;
    CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N; O=
    C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N    		 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
    35406 O23
    CHEMBL3410069
    ZINC000200237140    		 2 C21 H19 N5 O S InChI=1S/C21H19N5OS/c27-2
    1(25-16-7-8-16)15-5-3-14(
    4-6-15)18-13-24-20-19(22-
    9-10-26(18)20)23-12-17-2-
    1-11-28-17/h1-6,9-11,13,1
    6H,7-8,12H2,(H,22,23)(H,2
    5,27);
    YUHKXKGPLTYXSO-UHFFFAOYSA-N    		 c1cc(sc1)CNc2c3ncc(n3ccn2)c4ccc(cc4)C(=O
    )NC5CC5; O=C(NC1CC1)c2ccc(cc2)c3cnc4c(nc
    cn34)NCc5sccc5; O=C(NC1CC1)c2ccc(cc2)c3c
    nc4n3ccnc4NCc5sccc5    		 N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
    35407 O25
    CHEMBL1234887
    ZINC000058650638    		 1 C18 H22 F3 N5 O2 S InChI=1S/C18H22F3N5O2S/c1
    -2-23-7-10-8-26(25-15(10)
    18(19,20)21)9-13(27)24-17
    -14(16(22)28)11-5-3-4-6-1
    2(11)29-17/h8,23H,2-7,9H2
    ,1H3,(H2,22,28)(H,24,27);
    MEANENDBNRVQSP-UHFFFAOYSA-N    		 FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=
    O)N)CCCC3; CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc
    2c(c3c(s2)CCCC3)C(=O)N; CCNCc1cn(CC(=O)N
    c2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F    		 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    35408 O26
    CHEMBL1234888
    ZINC000058638862    		 1 C20 H29 N5 O2 S InChI=1S/C20H29N5O2S/c1-2
    0(2,3)17-12(9-22-4)10-25(
    24-17)11-15(26)23-19-16(1
    8(21)27)13-7-5-6-8-14(13)
    28-19/h10,22H,5-9,11H2,1-
    4H3,(H2,21,27)(H,23,26);
    ORJNBGRVTFLPLF-UHFFFAOYSA-N    		 O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C
    )C)CCCC3)N; CNCc1cn(CC(=O)Nc2sc3CCCCc3c2
    C(N)=O)nc1C(C)(C)C; CC(C)(C)c1c(cn(n1)CC
    (=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC    		 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    35409 O27
    CHEMBL1234889
    ZINC000058660649    		 1 C23 H28 F3 N5 O2 S InChI=1S/C23H28F3N5O2S/c2
    4-23(25,26)20-14-5-1-3-7-
    16(14)31(30-20)12-18(32)2
    9-22-19(15-6-2-4-8-17(15)
    34-22)21(33)28-13-9-10-27
    -11-13/h13,27H,1-12H2,(H,
    28,33)(H,29,32)/t13-/m1/s
    1;
    CFYCEUGQUDABFL-CYBMUJFWSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)NC5CCNC5)C(F)(F)F)C1; C1CCc2c(c(nn2CC(
    =O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)
    C(F)(F)F)C1; FC(F)(F)c1nn(c2c1CCCC2)CC(=
    O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5; FC(F)(F
    )c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCN
    C4)c5CCCCc15; FC(F)(F)c1nn(CC(=O)Nc2sc3C
    CCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15    		 N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    35410 O28
    CHEMBL1234890
    ZINC000000869801    		 1 C19 H21 F3 N4 O2 S InChI=1S/C19H21F3N4O2S/c2
    0-19(21,22)16-10-5-1-3-7-
    12(10)26(25-16)9-14(27)24
    -18-15(17(23)28)11-6-2-4-
    8-13(11)29-18/h1-9H2,(H2,
    23,28)(H,24,27);
    HEUYOAFFVFTPOW-UHFFFAOYSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)N)C(F)(F)F)C1; FC(F)(F)c1nn(c2c1CCCC2)
    CC(=O)Nc3sc4c(c3C(=O)N)CCCC4; NC(=O)c1c(
    NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc1
    4    		 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    35411 O29
    CHEMBL1234891
    ZINC000058660788    		 1 C23 H30 F3 N5 O2 S InChI=1S/C23H30F3N5O2S/c1
    -30(2)12-11-27-21(33)19-1
    5-8-4-6-10-17(15)34-22(19
    )28-18(32)13-31-16-9-5-3-
    7-14(16)20(29-31)23(24,25
    )26/h3-13H2,1-2H3,(H,27,3
    3)(H,28,32);
    UXUSFGHVYPKOKQ-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C
    (F)(F)F)sc4CCCCc14; FC(F)(F)c1nn(c2c1CCC
    C2)CC(=O)Nc3sc4c(c3C(=O)NCCN(C)C)CCCC4;
    CN(C)CCNC(=O)c1c2c(sc1NC(=O)Cn3c4c(c(n3)
    C(F)(F)F)CCCC4)CCCC2    		 N-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    35412 O2A
    CHEMBL4576940
    ZINC000076189815    		 17 C10 H10 N2 O InChI=1S/C10H10N2O/c1-11-
    10(13)8-4-2-3-7-5-6-12-9(
    7)8/h2-6,12H,1H3,(H,11,13
    );
    OKVUYVXDTGOYRU-UHFFFAOYSA-N    		 CNC(=O)c1cccc2cc[nH]c12; CNC(=O)c1cccc2c
    1[nH]cc2; N(C(c2cccc1ccnc12)=O)C    		 N-methyl-1H-indole-7-carboxamide
    35413 O2B
    CHEMBL3959056    		 4 C28 H33 N9 O InChI=1S/C28H33N9O/c1-17(
    2)30-26-28-34-33-20(5)36(
    28)15-23(31-26)27-32-22-1
    4-29-25(35-11-12-38-16-18
    (35)3)13-24(22)37(27)19(4
    )21-9-7-6-8-10-21/h6-10,1
    3-15,17-19H,11-12,16H2,1-
    5H3,(H,30,31)/t18-,19-/m0
    /s1;
    PPMNCASBGOVBMV-OALUTQOASA-N    		 Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@
    H](C)c5ccccc5)N6CCOC[C@@H]6C; CC(C)Nc1nc
    (cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccc
    cc5)N6CCOC[CH]6C; CC(C)Nc1nc(cn2c(C)nnc1
    2)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC
    [C@@H]6C; Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc
    (cc4n3C(C)c5ccccc5)N6CCOCC6C    		 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
    35414 O2C
    ZINC000031544446    		 0 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-6(13)
    3-5(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    SCVBZIYRQRHLNC-SHYZEUOFSA-N    		 O=C1N=C(N)C=CN1C2OC(CC2O)COP(=O)(O)O; C1
    [C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO
    P(=O)(O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](C
    O[P](O)(O)=O)C[CH]2O; C1C(OC(C1O)N2C=CC(
    =NC2=O)N)COP(=O)(O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)C[C@H]2O    		 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    35415 O2D
    ZINC000000859043    		 2 C10 H16 N4 O InChI=1S/C10H16N4O/c15-10
    (13-14-7-11-12-8-14)6-9-4
    -2-1-3-5-9/h7-9H,1-6H2,(H
    ,13,15);
    AOBWCUAFPHIXSM-UHFFFAOYSA-N    		 N(C(CC1CCCCC1)=O)n2cnnc2; c1nncn1NC(=O)C
    C2CCCCC2; O=C(CC1CCCCC1)Nn2cnnc2    		 2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide
    35416 O2E 0 C25 H32 N4 O9 S InChI=1S/C25H32N4O9S/c1-1
    1-19(18(12(2)31)25(37)38-
    10-14(26)9-30)29-20(24(35
    )36)21(11)39-16-7-17(27-8
    -16)22(32)28-15-5-3-4-13(
    6-15)23(33)34/h3-6,9,11-1
    2,14,16-19,21,27,31H,7-8,
    10,26H2,1-2H3,(H,28,32)(H
    ,33,34)(H,35,36)/t11-,12-
    ,14+,16+,17+,18-,19-,21+/
    m1/s1;
    PARUKYQAUVQKHU-OKSCULGPSA-N    		 C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H
    ]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@
    @H]1C)C(O)=O)C(=O)OC[C@@H](N)C=O; C[C@@H
    ]1[C@@H](N=C(C1S[C@H]2C[C@H](NC2)C(=O)Nc
    3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O
    )C(=O)OC[C@H](C=O)N; CC1C(C(=NC1C(C(C)O)
    C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)Nc3
    cccc(c3)C(=O)O; C[CH](O)[CH]([CH]1N=C([C
    H](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=
    O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O    		 (2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    35417 O2F 2 C17 H27 N3 O5 S InChI=1S/C17H27N3O5S/c1-8
    -13(11(7-21)9(2)22)19-14(
    17(24)25)15(8)26-10-5-12(
    18-6-10)16(23)20(3)4/h7-1
    3,15,18,22H,5-6H2,1-4H3,(
    H,24,25)/t8-,9-,10+,11-,1
    2+,13-,15-/m1/s1;
    UUIYVKJXUXGPKB-UUDPXGIYSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)N(C)C; C[C@H]1[C@H](C(=N[C@H]1[C@H]
    (C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2
    )C(=O)N(C)C; C[C@@H](O)[C@@H](C=O)[C@@H]
    1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)
    C)[C@@H]1C)C(O)=O; C[CH](O)[CH](C=O)[CH]
    1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH
    ]1C)C(O)=O    		 (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Meropenem, bound form
    35418 O2G
    ZINC000058650640    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-1
    6(2)12-14-10-9(11(19)15-1
    2)13-5-17(10)8-3-6(18)7(2
    4-8)4-23-25(20,21)22/h5-8
    ,18H,3-4H2,1-2H3,(H,14,15
    ,19)(H2,20,21,22)/t6-,7+,
    8+/m0/s1;
    CAVFKMBOCISJHQ-XLPZGREQSA-N    		 CN(C)C1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)
    COP(=O)(O)O)O)C(=O)N1; CN(C)C1=Nc2n(cnc2
    C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O3; O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(
    O)C3)COP(=O)(O)O; CN(C)C1=Nc2c(ncn2C3CC(
    C(O3)COP(=O)(O)O)O)C(=O)N1; CN(C)C1=Nc2n
    (cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(
    O)=O)O3    		 2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOSINE
    35419 O2H 2 C31 H32 N4 O5 InChI=1S/C31H32N4O5/c1-6-
    7-30-35-24-11-8-19(14-23(
    24)31(2,3)40-30)34-29(36)
    17-26-28(38-5)16-21(18-33
    -26)39-27-12-13-32-25-15-
    20(37-4)9-10-22(25)27/h8-
    16,18H,6-7,17H2,1-5H3,(H,
    34,36);
    WBUHTZNBWYBTSN-UHFFFAOYSA-N    		 CCCC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)
    ccc45)cc3OC)cc2C(C)(C)O1; CCCC1=Nc2ccc(c
    c2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4
    ccc(c5)OC)OC    		 ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    35420 O2I 0 C20 H13 F2 N3 O2 InChI=1S/C20H13F2N3O2/c1-
    25-18(7-6-12-2-4-13(11-23
    )5-3-12)24-17(20(25)27)10
    -14-8-15(21)19(26)16(22)9
    -14/h2-10,26H,1H3/b7-6+,1
    7-10-;
    LESKMMBFOZYPDE-SVHBSCFYSA-N    		 CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3c
    cc(cc3)C#N; CN1C(=N/C(=C\c2cc(c(c(c2)F)O
    )F)/C1=O)/C=C/c3ccc(cc3)C#N; CN1C(=O)C(=
    Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(cc3)C#N;
    CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=
    C/c3ccc(cc3)C#N    		 4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile
    35421 O2J
    ZINC000078343210    		 2 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-14
    -9-10-8-13(6-7-15-10)11-4
    -2-3-5-12-11/h2-5,10H,6-9
    H2,1H3/t10-/m1/s1;
    QTYSPYFVCIFIBZ-SNVBAGLBSA-N    		 COC[C@H]1CN(CCO1)c2ccccn2; N2(c1ccccn1)C
    COC(C2)COC; COCC1CN(CCO1)c2ccccn2; COC[C
    H]1CN(CCO1)c2ccccn2    		 (2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine
    35422 O2K 2 C29 H30 N4 O5 InChI=1S/C29H30N4O5/c1-5-
    28(34)32-16-19-10-18(2)11
    -20(12-19)33-29(35)15-25-
    27(37-4)14-22(17-31-25)38
    -26-8-9-30-24-13-21(36-3)
    6-7-23(24)26/h6-14,17H,5,
    15-16H2,1-4H3,(H,32,34)(H
    ,33,35);
    MXZGKLMWAXAYIG-UHFFFAOYSA-N    		 CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc
    3ccnc4c3ccc(c4)OC)OC)C; CCC(=O)NCc1cc(C)
    cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2O
    C)c1    		 ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
    35423 O2L
    CHEMBL5177475    		 1 C17 H16 F4 N2 O4 S InChI=1S/C17H16F4N2O4S/c1
    -9(2)23(8-10-3-5-11(6-4-1
    0)17(24)22-25)28(26,27)13
    -7-12(18)14(19)16(21)15(1
    3)20/h3-7,9,25H,8H2,1-2H3
    ,(H,22,24);
    SJWJGLIJTRUXIZ-UHFFFAOYSA-N    		 CC(C)N(Cc1ccc(cc1)C(=O)NO)[S](=O)(=O)c2c
    c(F)c(F)c(F)c2F; Fc1c(F)c(F)c(F)cc1S(=O)
    (=O)N(Cc1ccc(cc1)C(=O)NO)C(C)C; CC(C)N(C
    c1ccc(cc1)C(=O)NO)S(=O)(=O)c2cc(c(c(c2F)
    F)F)F    		 N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide
    35424 O2M
    CHEMBL4514793
    ZINC000044966995    		 2 C9 H10 N4 O S InChI=1S/C9H10N4OS/c1-6-5
    -15-8(12-6)4-10-9(14)7-2-
    3-11-13-7/h2-3,5H,4H2,1H3
    ,(H,10,14)(H,11,13);
    URRZFISTFWQMHO-UHFFFAOYSA-N    		 N(Cc1nc(C)cs1)C(=O)c2nncc2; Cc1csc(n1)CN
    C(=O)c2ccn[nH]2; Cc1csc(CNC(=O)c2[nH]ncc
    2)n1    		 N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
    35425 O2N
    CHEMBL3125908
    ZINC000098209252    		 4 C35 H34 N2 O7 InChI=1S/C35H34N2O7/c1-4-
    19-37(21-26-13-18-30-33(4
    4-22-43-30)31(26)35(39)40
    )20-25-7-5-6-8-29(25)34(3
    8)36-32(23-9-14-27(41-2)1
    5-10-23)24-11-16-28(42-3)
    17-12-24/h4-18,32H,1,19-2
    2H2,2-3H3,(H,36,38)(H,39,
    40);
    BHZUDEPAXPIUNZ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3c
    cc4OCOc4c3C(O)=O)c5ccc(OC)cc5; COc1ccc(c
    c1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)
    Cc4ccc5c(c4C(=O)O)OCO5; O=C(NC(c1ccc(OC)
    cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc
    5OCOc5c4C(=O)O    		 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
    35426 O2O
    CHEMBL5186962
    ZINC000005174247    		 2 C21 H14 Cl N3 O4 InChI=1S/C21H14ClN3O4/c1-
    12-3-2-4-13(9-12)21-24-18
    -10-14(5-8-19(18)29-21)23
    -20(26)16-11-15(25(27)28)
    6-7-17(16)22/h2-11H,1H3,(
    H,23,26);
    FTQBNTYNRDNARK-UHFFFAOYSA-N    		 Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc
    4Cl)[N+](=O)[O-]; Cc1cccc(c1)c2oc3ccc(NC
    (=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2    		 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
    35427 O2P
    ZINC000000383776    		 1 C15 H15 N O2 InChI=1S/C15H15NO2/c1-10-
    7-8-13(14(17)9-10)16-15(1
    8)12-6-4-3-5-11(12)2/h3-9
    ,17H,1-2H3,(H,16,18);
    JAUMLWIGYIWUPO-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)c2ccccc2C)c(O)c1; Cc1ccc(c(
    c1)O)NC(=O)c2ccccc2C; N(c1ccc(cc1O)C)C(=
    O)c2ccccc2C    		 N-(2-hydroxy-4-methylphenyl)-2-methylbenzamide
    35428 O2Q
    CHEMBL4096426    		 1 C14 H13 F2 N5 InChI=1S/C14H13F2N5/c1-9-
    17-18-13-5-6-14(19-21(9)1
    3)20(2)8-10-3-4-11(15)12(
    16)7-10/h3-7H,8H2,1-2H3;
    IMVNQFXQGOBNKJ-UHFFFAOYSA-N    		 CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2; Cc1
    nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F    		 ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    35429 O2R 1 C18 H21 Cl N2 O2 InChI=1S/C18H21ClN2O2/c1-
    3-4-9-23-17-6-5-15(19)10-
    14(17)11-18(22)21-16-12-2
    0-8-7-13(16)2/h5-8,10,12H
    ,3-4,9,11H2,1-2H3,(H,21,2
    2);
    BNLQGZVZNCOJKF-UHFFFAOYSA-N    		 O=C(Nc1cnccc1C)Cc1cc(Cl)ccc1OCCCC; CCCCO
    c1ccc(cc1CC(=O)Nc2cnccc2C)Cl; CCCCOc1ccc
    (Cl)cc1CC(=O)Nc2cnccc2C    		 2-(2-butoxy-5-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide
    35430 O2S 2 C8 H16 O2 S InChI=1S/C8H16O2S/c1-5(2)
    4-7(6(3)11)8(9)10/h5-7,11
    H,4H2,1-3H3,(H,9,10)/t6-,
    7-/m0/s1;
    SKKLDDQIMOJPLA-BQBZGAKWSA-N    		 C[C@@H]([C@H](CC(C)C)C(=O)O)S; CC(C)C[CH
    ]([CH](C)S)C(O)=O; CC(C)C[C@@H]([C@H](C)
    S)C(O)=O; CC(C)CC(C(C)S)C(=O)O    		 (2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid
    35431 O2T 2 C14 H20 N4 O11 P2 S InChI=1S/C14H20N4O11P2S/c
    1-7-10(3-4-28-31(26,27)29
    -30(23,24)25)32-12(14(21,
    22)13(19)20)18(7)6-9-5-16
    -8(2)17-11(9)15/h5,21-22H
    ,3-4,6H2,1-2H3,(H5-,15,16
    ,17,19,20,23,24,25,26,27);
    DVVUFOVKVOOQQB-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    [O-])=O)sc2C(O)(O)C(O)=O)c(N)n1; Cc1c(sc
    ([n+]1Cc2cnc(nc2N)C)C(C(=O)O)(O)O)CCOP(=
    O)(O)OP(=O)(O)[O-]    		 [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
    35432 O2U 1 C6 H7 N O5 InChI=1S/C6H7NO5/c8-4-1-3
    (2-5(9)10)6(11)7(4)12/h3,
    12H,1-2H2,(H,9,10)/t3-/m0
    /s1;
    SQPSXVPPAZXZCA-VKHMYHEASA-N    		 C1[C@H](C(=O)N(C1=O)O)CC(=O)O; O=C1C(CC(
    =O)O)CC(=O)N1O; C1C(C(=O)N(C1=O)O)CC(=O)
    O; ON1C(=O)C[C@@H](CC(O)=O)C1=O; ON1C(=O
    )C[CH](CC(O)=O)C1=O    		 [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]acetic acid
    35433 O2V
    ZINC000263621045    		 0 C8 H16 O2 S InChI=1S/C8H16O2S/c1-5(2)
    4-7(6(3)11)8(9)10/h5-7,11
    H,4H2,1-3H3,(H,9,10)/t6-,
    7-/m1/s1;
    SKKLDDQIMOJPLA-RNFRBKRXSA-N    		 C[C@H]([C@@H](CC(C)C)C(=O)O)S; O=C(O)C(C
    C(C)C)C(S)C; CC(C)C[CH]([CH](C)S)C(O)=O;
    CC(C)CC(C(C)S)C(=O)O; CC(C)C[C@H]([C@@H
    ](C)S)C(O)=O    		 (2S)-4-methyl-2-[(1R)-1-sulfanylethyl]pentanoic acid
    35434 O2W 2 C20 H23 N3 O6 InChI=1S/C20H23N3O6/c1-28
    -14(24)10-29-19(27)22-20-
    8-6-11(7-9-20)15-16(20)18
    (26)23(17(15)25)13-4-2-12
    (21)3-5-13/h2-5,11,15-16H
    ,6-10,21H2,1H3,(H,22,27)/
    t11-,15-,16+,20-/m1/s1;
    PWUNEFYJETTWLK-KCQBUTHOSA-N    		 COC(=O)COC(=O)NC12CCC(CC1)[CH]3[CH]2C(=O
    )N(C3=O)c4ccc(N)cc4; O=C(OC)COC(=O)NC24C
    CC(C1C(=O)N(C(=O)C12)c3ccc(N)cc3)CC4; CO
    C(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=
    O)N(C3=O)c4ccc(cc4)N; COC(=O)COC(=O)NC12
    CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N
    )cc4; COC(=O)COC(=O)NC12CCC(CC1)C3C2C(=O
    )N(C3=O)c4ccc(cc4)N    		 methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate
    35435 O2X 1 C23 H31 Cl2 N3 O3 InChI=1S/C23H31Cl2N3O3/c2
    4-15-20(29)28-9-5-22(6-10
    -28)13-17(14-22)16-26-21(
    30)23(7-11-31-12-8-23)27-
    19-3-1-18(25)2-4-19/h1-4,
    17,27H,5-16H2,(H,26,30);
    KPSDEBOPURTRLW-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)N
    c4ccc(Cl)cc4)C2; c1cc(ccc1NC2(CCOCC2)C(=
    O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl    		 ~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
    35436 O2Y 1 C8 H7 N O4 S InChI=1S/C8H7NO4S/c10-6(1
    1)4-14-5-2-1-3-9-7(5)8(12
    )13/h1-3H,4H2,(H,10,11)(H
    ,12,13);
    LQCDNBQBBOQQIK-UHFFFAOYSA-N    		 c1cc(c(nc1)C(=O)O)SCC(=O)O; O=C(CSc1c(nc
    cc1)C(=O)O)O; OC(=O)CSc1cccnc1C(O)=O    		 3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid;
    3-(carboxymethylthio)picolinic acid
    35437 O2Z 0 C10 H16 N7 O7 P InChI=1S/C10H16N7O7P/c11-
    10-14-7(16-12)4-8(15-10)1
    7(2-13-4)9-6(19)5(18)3(24
    -9)1-23-25(20,21)22/h2-3,
    5-6,9,18-19H,1,12H2,(H2,2
    0,21,22)(H3,11,14,15,16)/
    t3-,5-,6-,9-/m1/s1;
    QHLBVSKMFFHOCN-UUOKFMHZSA-N    		 NNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]3O; NNc1nc(N)nc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)COP(=O)(O)O)O)O)N)NN; c1nc2c(n
    c(nc2n1C3C(C(C(O3)COP(=O)(O)O)O)O)N)NN    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxyphosphinic acid
    35438 O30
    CHEMBL1234894
    ZINC000058638867    		 1 C22 H28 F3 N5 O2 S InChI=1S/C22H28F3N5O2S/c2
    3-22(24,25)19-13-6-1-3-8-
    15(13)30(29-19)12-17(31)2
    8-21-18(20(32)27-11-5-10-
    26)14-7-2-4-9-16(14)33-21
    /h1-12,26H2,(H,27,32)(H,2
    8,31);
    PLZLSUZBJUOGBC-UHFFFAOYSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)NCCCN)C(F)(F)F)C1; NCCCNC(=O)c1c(NC(=O
    )Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14; FC
    (F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=
    O)NCCCN)CCCC4    		 N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    35439 O31
    CHEMBL3545363
    DB13879
    ZINC000164528615    		 10 C38 H46 F4 N6 O9 S InChI=1S/C38H46F4N6O9S/c1
    -35(2,3)28-32(50)48-19-20
    (17-24(48)30(49)46-37(18-
    21(37)29(39)40)33(51)47-5
    8(53,54)36(4)14-15-36)56-
    31-27(43-22-9-5-6-10-23(2
    2)44-31)38(41,42)13-8-16-
    55-25-11-7-12-26(25)57-34
    (52)45-28/h5-6,8-10,13,20
    -21,24-26,28-29H,7,11-12,
    14-19H2,1-4H3,(H,45,52)(H
    ,46,49)(H,47,51)/b13-8+/t
    20-,21+,24+,25-,26-,28-,3
    7-/m1/s1;
    MLSQGNCUYAMAHD-ITNVBOSISA-N    		 C7(C(C(NS(C1(C)CC1)(=O)=O)=O)(NC(C3CC4Oc
    6c(C(C=CCOC2C(CCC2)OC(=O)NC(C(N3C4)=O)C(
    C)(C)C)(F)F)nc5ccccc5n6)=O)C7)C(F)F; CC(
    C)(C)[CH]1NC(=O)O[CH]2CCC[CH]2OCC=CC(F)(
    F)c3nc4ccccc4nc3O[CH]5C[CH]([N](C5)C1=O)
    C(=O)N[C]6(C[CH]6C(F)F)C(=O)N[S](=O)(=O)
    C7(C)CC7; CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C
    (F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5
    OCC=CC(c6c(nc7ccccc7n6)O4)(F)F)C(C)(C)C;
    CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F
    )F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](N
    C(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(c6c(nc7cc
    ccc7n6)O4)(F)F)C(C)(C)C; CC(C)(C)[C@@H]1
    NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c3n
    c4ccccc4nc3O[C@@H]5C[C@H]([N@](C5)C1=O)C
    (=O)N[C@@]6(C[C@H]6C(F)F)C(=O)N[S](=O)(=
    O)C7(C)CC7    		 Glecaprevir;
    (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide
    35440 O32 1 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-13
    (17-10-22(28)24-11-17)29-
    20-9-16(8-19-18(20)4-3-7-
    23-19)15-5-6-21-26-25-14(
    2)27(21)12-15/h3-9,12-13,
    17H,10-11H2,1-2H3,(H,24,2
    8)/t13-,17-/m1/s1;
    SWYIYUTZOKDDCD-CXAGYDPISA-N    		 Cc1nnc2n1cc(cc2)c3cc4c(cccn4)c(c3)OC(C)C
    5CC(=O)NC5; Cc1nnc2n1cc(cc2)c3cc4c(cccn4
    )c(c3)O[C@H](C)[C@@H]5CC(=O)NC5; C[CH](O
    c1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[CH]5CN
    C(=O)C5; C[C@@H](Oc1cc(cc2ncccc12)c3ccc4
    nnc(C)n4c3)[C@H]5CNC(=O)C5    		 (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
    35441 O33
    CHEMBL440965
    ZINC000095614822    		 2 C40 H45 N5 O7 S2 InChI=1S/C40H45N5O7S2/c1-
    40(2)36(38(50)44-34-28-14
    -8-7-12-25(28)19-31(34)46
    )45(23-54-40)39(51)35(48)
    29(18-24-10-5-4-6-11-24)4
    3-37(49)30(22-53-3)42-33(
    47)21-52-32-15-9-13-26-20
    -41-17-16-27(26)32/h4-17,
    20,29-31,34-36,46,48H,18-
    19,21-23H2,1-3H3,(H,42,47
    )(H,43,49)(H,44,50)/t29-,
    30-,31+,34-,35-,36+/m0/s1;
    NLPSIHQYIUXYOW-SHJYOGRKSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc
    4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C; CSC[
    C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H]
    (Cc3ccccc3)[C@H](O)C(=O)N4CSC(C)(C)[C@H]
    4C(=O)N[C@@H]5[C@H](O)Cc6ccccc56; CSC[CH
    ](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3c
    cccc3)[CH](O)C(=O)N4CSC(C)(C)[CH]4C(=O)N
    [CH]5[CH](O)Cc6ccccc56; O=C(NC2c1ccccc1C
    C2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3c
    cncc3ccc4)CSC)Cc5ccccc5)CSC6(C)C; CC1(C(
    N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(
    =O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC
    5O)C    		 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10033
    35442 O34
    ZINC000004102310    		 1 C21 H27 N3 O4 S3 InChI=1S/C21H27N3O4S3/c1-
    20(2,18-24-21(3,10-31-18)
    19(27)28)15(26)12-8-30-17
    (22-12)13-9-29-16(23-13)1
    1-6-4-5-7-14(11)25/h4-7,1
    2-13,15,17,22,25-26H,8-10
    H2,1-3H3,(H,27,28)/t12-,1
    3+,15+,17+,21+/m0/s1;
    JHYVWAMMAMCUIR-NIJJZIDKSA-N    		 CC(C)([CH](O)[CH]1CS[CH](N1)[CH]2CSC(=N2
    )c3ccccc3O)C4=N[C](C)(CS4)C(O)=O; C[C@@]
    1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](
    N2)[C@H]3CSC(=N3)c4ccccc4O)O)C(=O)O; CC(
    C)([C@H](O)[C@@H]1CS[C@@H](N1)[C@H]2CSC(
    =N2)c3ccccc3O)C4=N[C@](C)(CS4)C(O)=O; N1
    =C(SCC1C2NC(CS2)C(O)C(C3=NC(CS3)(C(O)=O)
    C)(C)C)c4c(O)cccc4; CC1(CSC(=N1)C(C)(C)C
    (C2CSC(N2)C3CSC(=N3)c4ccccc4O)O)C(=O)O    		 yersiniabactin;
    (4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-met hylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    35443 O35 3 C28 H30 N4 O4 InChI=1S/C28H30N4O4/c1-18
    -10-19(17-32(2)3)12-20(11
    -18)31-28(33)15-25-27(35-
    5)14-22(16-30-25)36-26-8-
    9-29-24-13-21(34-4)6-7-23
    (24)26/h6-14,16H,15,17H2,
    1-5H3,(H,31,33);
    MALCRTBNJLPDJJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3
    ccc(c4)OC)OC)CN(C)C; COc1ccc2c(Oc3cnc(CC
    (=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1    		 ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    35444 O36 1 C20 H18 N2 O5 InChI=1S/C20H18N2O5/c1-4-
    10-22-19(26)16-11(2)12(8-
    9-13(16)21(3)20(22)27)18(
    25)17-14(23)6-5-7-15(17)2
    4/h1,8-9,23H,5-7,10H2,2-3
    H3;
    ZSZZPZXYAPTIMN-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C)C(=O)C3=
    C(CCCC3=O)O; CN1C(=O)N(CC#C)C(=O)c2c(C)c
    (ccc12)C(=O)C3=C(O)CCCC3=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
    35445 O37 1 C29 H31 F N4 O2 InChI=1S/C29H31FN4O2/c1-4
    -33-28-24(19(3)32-34(28)2
    3-11-6-5-7-12-23)25(20-13
    -15-22(30)16-14-20)26(29(
    33)36)31-27(35)21-10-8-9-
    18(2)17-21/h5-6,8-10,13-1
    7,23,25-26H,4,7,11-12H2,1
    -3H3,(H,31,35)/t23-,25+,2
    6+/m1/s1;
    DRGYLPYZJGVISN-AFESJLNVSA-N    		 CCN1c2c(c(nn2C3CCC=CC3)C)C(C(C1=O)NC(=O)
    c4cccc(c4)C)c5ccc(cc5)F; CCN1c2c(c(nn2[C
    @H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c
    4cccc(c4)C)c5ccc(cc5)F; CCN1C(=O)[C@@H](
    NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c
    (C)nn([C@H]5CCC=CC5)c14; CCN1C(=O)[CH](N
    C(=O)c2cccc(C)c2)[CH](c3ccc(F)cc3)c4c(C)
    nn([CH]5CCC=CC5)c14; N(C(c1cc(C)ccc1)=O)
    C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5C
    C=CCC5    		 N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
    35446 O38
    ZINC000148768957    		 3 C24 H25 N7 O InChI=1S/C24H25N7O/c1-31-
    16-18(15-27-31)21-9-8-20(
    13-22(21)32-12-11-25)28-2
    3-10-7-17(14-26)24(30-23)
    29-19-5-3-2-4-6-19/h7-10,
    13,15-16,19H,2-6,12H2,1H3
    ,(H2,28,29,30);
    OVHGMKGIRAADEL-UHFFFAOYSA-N    		 N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn
    (nc3)C)cc4; Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3
    ccc(c(n3)NC4CCCCC4)C#N; Cn1cc(cn1)c2ccc(
    Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N    		 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
    35447 O39 1 C50 H40 Ir N6 O S InChI=1S/C20H20N4OS.2C15H
    10N.Ir/c25-20(8-11-26-15-
    17-4-3-9-21-12-17)24-14-1
    6-6-7-19(23-13-16)18-5-1-
    2-10-22-18;2*1-2-6-12(7-3
    -1)15-11-10-13-8-4-5-9-14
    (13)16-15;/h1-7,9-10,12-1
    3H,8,11,14-15H2,(H,24,25)
    ;2*1-6,8-11H;;
    PZEUMNNZEIBAQI-UHFFFAOYSA-N    		 O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccc
    6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
    )CCSCc1cccnc1; c1ccc2c(c1)C=CC3=[N]2[Ir]
    45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C
    8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)
    CCSCc1cccnc1; O=C(CCSCc1cccnc1)NCc2ccc(n
    c2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)
    c7ccccc7c8ccc9ccccc9n8    		 (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    35448 O3A
    ZINC000062112029    		 3 C12 H16 N2 O InChI=1S/C12H16N2O/c1-14(
    11-5-3-2-4-6-11)12(15)10-
    7-8-13-9-10/h2-6,10,13H,7
    -9H2,1H3/t10-/m0/s1;
    VZIWWLIHHFDZEO-JTQLQIEISA-N    		 CN(C(=O)[C@H]1CCNC1)c2ccccc2; CN(c1ccccc
    1)C(=O)[C@H]2CCNC2; CN(c1ccccc1)C(=O)C2C
    CNC2; CN(C(=O)[CH]1CCNC1)c2ccccc2; N(C(C
    1CCNC1)=O)(c2ccccc2)C    		 (3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide
    35449 O3B
    ZINC000169745616    		 1 C6 H8 B N O4 S InChI=1S/C6H8BNO4S/c8-13(
    11,12)6-3-1-5(2-4-6)7(9)1
    0/h1-4,9-10H,(H2,8,11,12);
    AKSXQPCIAOIJGP-UHFFFAOYSA-N    		 B(c1ccc(cc1)S(=O)(=O)N)(O)O; N[S](=O)(=O
    )c1ccc(cc1)B(O)O    		 (4-sulfamoylphenyl)boronic acid
    35450 O3D
    ZINC000019851827    		 9 C9 H13 N O3 S InChI=1S/C9H13NO3S/c11-14
    (12)6-3-10(4-7-14)8-9-2-1
    -5-13-9/h1-2,5H,3-4,6-8H2;
    AEOGPIJVSQTAII-UHFFFAOYSA-N    		 c1cc(oc1)CN2CCS(=O)(=O)CC2; N1(CCS(CC1)(
    =O)=O)Cc2ccco2; O=[S]1(=O)CCN(CC1)Cc2occ
    c2    		 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
    35451 O3E 1 C31 H28 N4 O5 InChI=1S/C31H28N4O5/c1-6-
    7-30-35-24-11-8-19(14-23(
    24)31(2,3)40-30)34-29(36)
    17-26-28(38-5)16-21(18-33
    -26)39-27-12-13-32-25-15-
    20(37-4)9-10-22(25)27/h8-
    16,18H,17H2,1-5H3,(H,34,3
    6);
    RBASQIFWXZMGHR-UHFFFAOYSA-N    		 CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc
    (cn3)Oc4ccnc5c4ccc(c5)OC)OC; COc1ccc2c(O
    c3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC
    )c(OC)c3)ccnc2c1    		 ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    35452 O3F 1 C23 H31 Cl2 N3 O3 InChI=1S/C23H31Cl2N3O3/c2
    4-15-20(29)26-16-17-13-22
    (14-17)5-9-28(10-6-22)21(
    30)23(7-11-31-12-8-23)27-
    19-3-1-18(25)2-4-19/h1-4,
    17,27H,5-16H2,(H,26,29);
    FBJDOMAUJAZZCZ-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C
    4)CNC(=O)CCl)Cl; ClCC(=O)NCC1CC2(CCN(CC2
    )C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1    		 2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide
    35453 O3G
    ZINC000000280823    		 8 C14 H14 F N InChI=1S/C14H14FN/c15-14-
    8-6-13(7-9-14)11-16-10-12
    -4-2-1-3-5-12/h1-9,16H,10
    -11H2;
    SXZSRGKJZKOZRP-UHFFFAOYSA-N    		 N(Cc1ccc(F)cc1)Cc2ccccc2; c1ccc(cc1)CNCc
    2ccc(cc2)F; Fc1ccc(CNCc2ccccc2)cc1    		 N-benzyl-1-(4-fluorophenyl)methanamine
    35454 O3H
    CHEMBL4460557
    ZINC000086016300    		 2 C19 H21 N5 O S InChI=1S/C19H21N5OS/c25-1
    8-15-5-1-2-6-16(15)21-19(
    22-18)26-14-13-23-9-11-24
    (12-10-23)17-7-3-4-8-20-1
    7/h1-8H,9-14H2,(H,21,22,2
    5);
    AFXJUCILCGBUNX-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4cc
    ccn4; O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4
    ccccn4    		 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
    35455 O3I 1 C21 H17 Cl F2 N2 O InChI=1S/C21H17ClF2N2O/c1
    -12-5-6-25-11-18(12)26-19
    (27)9-14-7-15(10-16(22)8-
    14)17-4-3-13(2)20(23)21(1
    7)24/h3-8,10-11H,9H2,1-2H
    3,(H,26,27);
    KWOZOQHUQWBGBH-UHFFFAOYSA-N    		 Cc1ccc(c(c1F)F)c2cc(cc(c2)Cl)CC(=O)Nc3cn
    ccc3C; Cc1ccc(c(F)c1F)c2cc(Cl)cc(CC(=O)N
    c3cnccc3C)c2; O=C(Nc1cnccc1C)Cc1cc(cc(Cl
    )c1)c1ccc(C)c(F)c1F    		 2-[(1M)-5-chloro-2',3'-difluoro-4'-methyl[1,1'-biphenyl]-3-yl]-N-(4-methylpyridin-3-yl)acetamide
    35456 O3J
    CHEMBL5439703
    ZINC000019609142    		 9 C15 H22 N2 O InChI=1S/C15H22N2O/c1-14(
    18)17-12-10-16(11-13-17)9
    -5-8-15-6-3-2-4-7-15/h2-4
    ,6-7H,5,8-13H2,1H3;
    XQYKCRQRBYLELO-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)CCCc2ccccc2; N2(CCCc1ccc
    cc1)CCN(C(C)=O)CC2; CC(=O)N1CCN(CCCc2ccc
    cc2)CC1    		 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
    35457 O3K
    ZINC000001576987    		 16 C12 H24 Br N O InChI=1S/C12H24BrNO/c1-2-
    3-4-5-6-7-8-9-10-14-12(15
    )11-13/h2-11H2,1H3,(H,14,
    15);
    RZTGBAJAVREPOB-UHFFFAOYSA-N    		 CCCCCCCCCCNC(=O)CBr 2-bromanyl-N-decyl-ethanamide;
    2-bromo-N-decyl acetamide (C10)
    35458 O3L 1 C42 H36 Ir N6 O S InChI=1S/C20H20N4OS.2C11H
    8N.Ir/c25-20(8-11-26-15-1
    7-4-3-9-21-12-17)24-14-16
    -6-7-19(23-13-16)18-5-1-2
    -10-22-18;2*1-2-6-10(7-3-
    1)11-8-4-5-9-12-11;/h1-7,
    9-10,12-13H,8,11,14-15H2,
    (H,24,25);2*1-6,8-9H;;
    QMZANNRXXNOPDT-UHFFFAOYSA-N    		 c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]
    4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CN
    C(=O)CCSCc1cccnc1)C=CC=C3; O=C(NCc1ccc2c
    3ccccn3[Ir]34(c5ccccc5c5ccccn53)(c3ccccc
    3c3ccccn34)n2c1)CCSCc1cccnc1; O=C(CCSCc1
    cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc
    4c5ccccn5)c6ccccc6c7ccccn7    		 (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    35459 O3M
    CHEMBL5307833
    ZINC000000238864    		 7 C16 H17 N O InChI=1S/C16H17NO/c18-16-
    7-5-13(6-8-16)11-17-10-9-
    14-3-1-2-4-15(14)12-17/h1
    -8,18H,9-12H2;
    INQGOEXXFRCTEG-UHFFFAOYSA-N    		 Oc1ccc(CN2CCc3ccccc3C2)cc1; c1ccc2c(c1)C
    CN(C2)Cc3ccc(cc3)O; C(N1CCc2c(C1)cccc2)c
    3ccc(cc3)O    		 4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol
    35460 O3N
    ZINC000095616069    		 12 C31 H38 N2 O7 InChI=1S/C31H38N2O7/c1-2-
    16-33(18-22-10-6-7-11-25(
    22)30(36)32-17-21-8-4-3-5
    -9-21)19-23-12-14-26-29(2
    8(23)31(37)38)39-20-24(40
    -26)13-15-27(34)35/h2,6-7
    ,10-12,14,21,24H,1,3-5,8-
    9,13,15-20H2,(H,32,36)(H,
    34,35)(H,37,38)/t24-/m0/s
    1;
    NZBPOEFEMNTREQ-DEOSSOPVSA-N    		 C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(
    c3C(=O)O)OC[C@@H](O4)CCC(=O)O; OC(=O)CC[
    C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)
    NCC4CCCCC4)c2C(O)=O; O=C(NCC1CCCCC1)c2cc
    ccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(
    =O)O; C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3
    ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O; OC(=O)CC
    [CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)
    NCC4CCCCC4)c2C(O)=O    		 (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    35461 O3O 1 C21 H30 Cl2 N4 O2 InChI=1S/C21H30Cl2N4O2/c2
    2-15-19(28)25-10-5-16-6-1
    3-27(14-7-16)20(29)21(8-1
    1-24-12-9-21)26-18-3-1-17
    (23)2-4-18/h1-4,16,24,26H
    ,5-15H2,(H,25,28);
    WTZAOHLMAJAECI-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CCNC(
    =O)CCl)Cl; ClCC(=O)NCCC1CCN(CC1)C(=O)C2(
    CCNCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
    35462 O3P
    CHEMBL4463793    		 3 C17 H22 N4 O InChI=1S/C17H22N4O/c1-3-1
    7(22)20-15-6-4-5-13(9-15)
    16-11-19-10-14(16)12-21(2
    )8-7-18/h3-6,9-11,19H,1,7
    -8,12,18H2,2H3,(H,20,22);
    HVDMIAFOVVMNJF-UHFFFAOYSA-N    		 CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2; C
    (N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O;
    CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C    		 N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
    35463 O3Q 1 C17 H19 N5 O3 InChI=1S/C17H19N5O3/c1-4-
    5-8-22-17(25)14-10(2)11(6
    -7-13(14)19-20-22)15(23)1
    2-9-18-21(3)16(12)24/h6-7
    ,9,18H,4-5,8H2,1-3H3;
    OUDFRWMYZRPLND-UHFFFAOYSA-N    		 CCCCN1C(=O)c2c(c(ccc2N=N1)C(=O)C3=CNN(C3
    =O)C)C; CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C
    3=CNN(C)C3=O    		 3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
    35464 O3R
    ZINC000022500667    		 1 C13 H13 Cl2 N3 O2 S InChI=1S/C13H13Cl2N3O2S/c
    1-18(8-9-2-4-11(14)12(15)
    6-9)13-5-3-10(7-17-13)21(
    16,19)20/h2-7H,8H2,1H3,(H
    2,16,19,20);
    UMTNBAIWJVAAGI-UHFFFAOYSA-N    		 CN(Cc1ccc(Cl)c(Cl)c1)c1ccc(cn1)S(N)(=O)=
    O; CN(Cc1ccc(c(c1)Cl)Cl)c2ccc(cn2)S(=O)(
    =O)N; CN(Cc1ccc(Cl)c(Cl)c1)c2ccc(cn2)[S]
    (N)(=O)=O    		 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide
    35465 O3S
    CHEMBL4544587    		 1 C17 H24 N4 O InChI=1S/C17H24N4O/c1-3-1
    7(22)20-15-6-4-5-13(9-15)
    16-11-19-10-14(16)12-21(2
    )8-7-18/h4-6,9-11,19H,3,7
    -8,12,18H2,1-2H3,(H,20,22
    );
    ZXTYIIDDTFQCGV-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN; CC
    C(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN    		 N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
    35466 O3T 1 C21 H26 Cl2 F2 N2 O3 InChI=1S/C21H26Cl2F2N2O3/
    c22-13-18(28)26-14-15-5-1
    1-27(12-6-15)19(29)20(7-9
    -21(24,25)10-8-20)30-17-3
    -1-16(23)2-4-17/h1-4,15H,
    5-14H2,(H,26,28);
    QAGCXBDXMLEBAL-UHFFFAOYSA-N    		 c1cc(ccc1OC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3
    )CNC(=O)CCl)Cl; FC1(F)CCC(CC1)(Oc2ccc(Cl
    )cc2)C(=O)N3CCC(CC3)CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
    35467 O3U 1 C15 H18 N4 O S InChI=1S/C15H18N4OS/c1-10
    (20)18-13-11(8-16)15(6-4-
    3-5-7-15)12(9-17)14(19-13
    )21-2/h11H,3-7H2,1-2H3,(H
    ,18,19,20)/t11-/m1/s1;
    NZKPFLQQMFCJHQ-LLVKDONJSA-N    		 CSC1=C(C#N)C2(CCCCC2)[CH](C#N)C(=N1)NC(C
    )=O; CSC1=C(C#N)C2(CCCCC2)[C@H](C#N)C(=N
    1)NC(C)=O; CC(=O)NC1=NC(SC)=C(C#N)C2(CCC
    CC2)C1C#N; CC(=O)NC1=NC(=C(C2(C1C#N)CCCC
    C2)C#N)SC    		 N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide
    35468 O3V 34 C22 H19 N3 O2 S InChI=1S/C22H19N3O2S/c1-2
    2(2)11-14-17(15(26)12-22)
    18(16-9-6-10-28-16)19-20(
    23-14)24-25(21(19)27)13-7
    -4-3-5-8-13/h3-10,27H,11-
    12H2,1-2H3;
    UAVKPYTVCWRHPL-UHFFFAOYSA-N    		 c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(
    CC(C)(C5)C)=O; CC1(Cc2c(c(c3c(n2)nn(c3O)
    c4ccccc4)c5cccs5)C(=O)C1)C; CC1(C)CC(=O)
    c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5    		 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
    35469 O3W 1 C10 H13 N O S InChI=1S/C10H13NOS/c1-11(
    7-8-13)10(12)9-5-3-2-4-6-
    9/h2-6,13H,7-8H2,1H3;
    YRFYBOKUPNHNTG-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1ccccc1 ~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    35470 O3Y 6 C24 H20 Cl N3 O2 InChI=1S/C24H20ClN3O2/c1-
    24(2)12-17-20(18(29)13-24
    )19(15-10-6-7-11-16(15)25
    )21-22(26-17)27-28(23(21)
    30)14-8-4-3-5-9-14/h3-11,
    30H,12-13H2,1-2H3;
    RZRIAROHONSNNR-UHFFFAOYSA-N    		 CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccc
    c5Cl)C(=O)C1)C; c24nc1CC(C)(C)CC(c1c(c2c
    (n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O; CC1(C)
    CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5
    ccccc5    		 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
    35471 O3Z 4 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -10(15)8(3-13-9(4-14)11(1
    6)17)7(2-12-6)5-21-22(18,
    19)20/h2,9,13-15H,3-5H2,1
    H3,(H,16,17)(H2,18,19,20)
    /t9-/m1/s1;
    ODVKKQWXKRZJLG-SECBINFHSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(
    =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H]
    (CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[
    CH](CO)C(O)=O)c1O    		 (2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
    35472 O40
    ZINC000035872781    		 2 C23 H24 F3 N3 O5 InChI=1S/C23H24F3N3O5/c1-
    3-5-16-18(11-10-17-19(16)
    34-28-20(17)23(24,25)26)3
    3-13-4-12-29(2)22(32)27-1
    5-8-6-14(7-9-15)21(30)31/
    h6-11H,3-5,12-13H2,1-2H3,
    (H,27,32)(H,30,31);
    JBWDFALEPSJCLA-UHFFFAOYSA-N    		 CCCc1c(ccc2c1onc2C(F)(F)F)OCCCN(C)C(=O)N
    c3ccc(cc3)C(=O)O; CCCc1c(OCCCN(C)C(=O)Nc
    2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F; O=C(
    O)c1ccc(cc1)NC(=O)N(C)CCCOc3ccc2c(onc2C(
    F)(F)F)c3CCC    		 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
    35473 O41
    CHEMBL4461007
    ZINC000040497334    		 1 C13 H19 N3 O4 S InChI=1S/C13H19N3O4S/c1-2
    1(18,19)16-6-4-10(5-7-16)
    14-13(17)11-8-12(20-15-11
    )9-2-3-9/h8-10H,2-7H2,1H3
    ,(H,14,17);
    KHFWLXQEZOVIGK-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3C
    C3; CS(=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C
    3CC3; C1N(CCC(C1)NC(=O)c3cc(C2CC2)on3)S(
    C)(=O)=O    		 5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
    35474 O42
    CHEMBL4643115    		 1 C18 H19 N3 O4 S InChI=1S/C18H19N3O4S/c19-
    26(24,25)16-8-6-15(7-9-16
    )18(23)21-12-10-20(11-13-
    21)17(22)14-4-2-1-3-5-14/
    h1-9H,10-13H2,(H2,19,24,2
    5);
    TXDAONSRHLRCLF-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)
    S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)N
    2CCN(CC2)C(=O)c3ccccc3    		 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
    35475 O43
    CHEMBL3410080
    ZINC000215991650    		 1 C28 H36 N6 O2 InChI=1S/C28H36N6O2/c35-2
    8(32-23-10-11-23)21-8-6-2
    0(7-9-21)25-18-30-27-24(2
    9-17-19-12-14-36-15-13-19
    )16-26(33-34(25)27)31-22-
    4-2-1-3-5-22/h6-9,16,18-1
    9,22-23,29H,1-5,10-15,17H
    2,(H,31,33)(H,32,35);
    ZOSFYOBMRYUXAN-UHFFFAOYSA-N    		 O=C(NC1CC1)c2ccc(cc2)c3cnc4n3nc(NC5CCCCC
    5)cc4NCC6CCOCC6; c1cc(ccc1c2cnc3n2nc(cc3
    NCC4CCOCC4)NC5CCCCC5)C(=O)NC6CC6; O=C(NC
    1CC1)c2ccc(cc2)c4cnc5c(NCC3CCOCC3)cc(nn4
    5)NC6CCCCC6    		 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
    35476 O44
    CHEMBL4855850
    ZINC000584905647    		 3 C25 H27 F N8 O3 S InChI=1S/C25H27FN8O3S/c1-
    2-9-27-24(35)21-15-22(29-
    23-14-20(31-32-23)18-5-6-
    18)30-25(28-21)34-12-10-3
    3(11-13-34)16-17-3-7-19(8
    -4-17)38(26,36)37/h1,3-4,
    7-8,14-15,18H,5-6,9-13,16
    H2,(H,27,35)(H2,28,29,30,
    31,32);
    ZBSPMOBILDLOCV-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#
    C)=O)cc(n3)Nc4cc(nn4)C5CC5)F; C#CCNC(=O)
    c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O
    )F)Nc4cc(n[nH]4)C5CC5; F[S](=O)(=O)c1ccc
    (CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n
    3)C(=O)NCC#C)cc1    		 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
    35477 O45 4 C6 H9 N O4 InChI=1S/C6H9NO4/c1-4(2)3
    -11-7-5(8)6(9)10/h1,3H2,2
    H3,(H,7,8)(H,9,10);
    GDURBQSLKIXQCN-UHFFFAOYSA-N    		 CC(=C)CONC(=O)C(O)=O; CC(=C)CONC(=O)C(=O
    )O    		 2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
    35478 O46
    ZINC000096003851    		 1 C19 H20 F N O3 InChI=1S/C19H20FNO3/c20-1
    6-5-2-4-15(13-16)19(7-9-2
    4-10-8-19)21-18(23)12-14-
    3-1-6-17(22)11-14/h1-6,11
    ,13,22H,7-10,12H2,(H,21,2
    3);
    UQVBMSYLQWGFOX-UHFFFAOYSA-N    		 c1cc(cc(c1)O)CC(=O)NC2(CCOCC2)c3cccc(c3)
    F; O=C(NC1(CCOCC1)c1cccc(F)c1)Cc1cccc(O)
    c1; Oc1cccc(CC(=O)NC2(CCOCC2)c3cccc(F)c3
    )c1    		 N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
    35479 O47 1 C18 H19 F3 N4 O InChI=1S/C18H19F3N4O/c1-4
    -5-14-9-15(24-16(10-22)23
    -14)11-6-12(17(26)25(2)3)
    8-13(7-11)18(19,20)21/h6-
    10,22H,4-5H2,1-3H3/b22-10
    +;
    FLPAOFVJMBOQGB-LSHDLFTRSA-N    		 [H]/N=C/c1nc(cc(n1)c2cc(cc(c2)C(F)(F)F)C
    (=O)N(C)C)CCC; CCCc1cc(nc(n1)C=N)c2cc(cc
    (c2)C(F)(F)F)C(=O)N(C)C; CCCc1cc(nc(C=N)
    n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C; FC(F)
    (F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[
    N@H])c2    		 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
    35480 O48
    CHEMBL153094
    ZINC000034718172    		 1 C10 H23 N O3 S InChI=1S/C10H23NO3S/c1-2-
    3-4-5-6-7-8-9-10-14-15(11
    ,12)13/h2-10H2,1H3,(H2,11
    ,12,13);
    JBKMRMOTMJVNML-UHFFFAOYSA-N    		 O=S(=O)(OCCCCCCCCCC)N; CCCCCCCCCCOS(=O)(
    =O)N; CCCCCCCCCCO[S](N)(=O)=O    		 decyl sulfamate;
    n-decyl sulfamate
    35481 O49 1 C20 H26 Cl2 N2 O4 InChI=1S/C20H26Cl2N2O4/c2
    1-13-18(25)23-14-15-5-9-2
    4(10-6-15)19(26)20(7-11-2
    7-12-8-20)28-17-3-1-16(22
    )2-4-17/h1-4,15H,5-14H2,(
    H,23,25);
    BBKOLFVAMCDXBL-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3cc
    c(Cl)cc3; c1cc(ccc1OC2(CCOCC2)C(=O)N3CCC
    (CC3)CNC(=O)CCl)Cl    		 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    35482 O4A
    ZINC000006805865    		 2 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-13
    -2-4-17-16(8-13)21-14(12-
    28-17)10-22-24(21)11-20(2
    5)23-15-3-5-18-19(9-15)27
    -7-6-26-18/h2-5,8-10H,6-7
    ,11-12H2,1H3,(H,23,25);
    YHHIKABCYPQVLY-UHFFFAOYSA-N    		 Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c
    2c1; Cc1ccc2c(c1)-c3c(cnn3CC(=O)Nc4ccc5c
    (c4)OCCO5)CO2; c32c1cc(C)ccc1OCc2cnn3CC(
    Nc5cc4OCCOc4cc5)=O    		 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
    35483 O4B
    CHEMBL155204
    ZINC000003861356    		 122 C12 H24 O6 InChI=1S/C12H24O6/c1-2-14
    -5-6-16-9-10-18-12-11-17-
    8-7-15-4-3-13-1/h1-12H2;
    XEZNGIUYQVAUSS-UHFFFAOYSA-N    		 C1COCCOCCOCCOCCOCCO1; O1CCOCCOCCOCCOCCOC
    C1    		 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE
    35484 O4C 1 C16 H17 N5 O3 InChI=1S/C16H17N5O3/c1-8(
    2)21-16(24)13-9(3)10(5-6-
    12(13)18-19-21)14(22)11-7
    -17-20(4)15(11)23/h5-8,17
    H,1-4H3;
    FOOUWGAVLDWNOL-UHFFFAOYSA-N    		 CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C
    )C3=O; Cc1c(ccc2c1C(=O)N(N=N2)C(C)C)C(=O
    )C3=CNN(C3=O)C    		 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one
    35485 O4D
    ZINC000020992666    		 2 C21 H28 N6 O2 InChI=1S/C21H28N6O2/c1-16
    -14-17(2)23-20-19(16)21(2
    6-8-3-4-9-26)24-27(20)15-
    18(28)22-6-5-7-25-10-12-2
    9-13-11-25/h3-4,8-9,14H,5
    -7,10-13,15H2,1-2H3,(H,22
    ,28);
    AZMBNAXBTVHIKQ-UHFFFAOYSA-N    		 c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C
    )n4cccc4; Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3C
    COCC3)nc2n4cccc4; Cc1cc(nc2c1c(nn2CC(=O)
    NCCCN3CCOCC3)n4cccc4)C    		 2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
    35486 O4E 1 C10 H12 Br N O S InChI=1S/C10H12BrNOS/c1-1
    2(5-6-14)10(13)8-3-2-4-9(
    11)7-8/h2-4,7,14H,5-6H2,1
    H3;
    FMAHQXRMOYCSAU-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1cccc(c1)Br; CN(CCS)C(=O)c1
    cccc(Br)c1    		 3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    35487 O4F 1 C16 H20 N4 O InChI=1S/C16H20N4O/c1-12-
    10-18-7-2-14(12)20-8-3-13
    (4-9-20)15(21)19-16(11-17
    )5-6-16/h2,7,10,13H,3-6,8
    -9H2,1H3,(H,19,21);
    VADYKWPOUVEKIU-UHFFFAOYSA-N    		 N#CC1(CC1)NC(=O)C1CCN(CC1)c1ccncc1C; Cc1
    cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N    		 N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
    35488 O4G
    CHEMBL1393363
    ZINC000000754049    		 2 C20 H16 N2 O5 InChI=1S/C20H16N2O5/c23-1
    9(13-6-7-16-18(11-13)27-1
    0-9-26-16)21-14-3-1-4-15(
    12-14)22-20(24)17-5-2-8-2
    5-17/h1-8,11-12H,9-10H2,(
    H,21,23)(H,22,24);
    QWGFUNDUGLPNFS-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2ccco2)NC(=O)c3ccc4c(c
    3)OCCO4; O=C(Nc1cccc(NC(=O)c2ccc3OCCOc3c
    2)c1)c4occc4; C(Nc1cc(ccc1)NC(c3ccc2OCCO
    c2c3)=O)(c4ccco4)=O    		 N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
    35489 O4I 2 C18 H24 Cl2 N2 O3 InChI=1S/C18H24Cl2N2O3/c1
    -18(2,25-15-5-3-14(20)4-6
    -15)17(24)22-9-7-13(8-10-
    22)12-21-16(23)11-19/h3-6
    ,13H,7-12H2,1-2H3,(H,21,2
    3);
    TYZFHNCWUHVJGN-UHFFFAOYSA-N    		 CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=
    O)CCl; CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)O
    c2ccc(cc2)Cl    		 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
    35490 O4L 1 C17 H16 N4 O3 InChI=1S/C17H16N4O3/c1-9-
    8-14(11(3)22)10(2)21(9)20
    -17(24)15-12-6-4-5-7-13(1
    2)16(23)19-18-15/h4-8H,1-
    3H3,(H,19,23)(H,20,24);
    ZRVUXGAJUNHVRN-UHFFFAOYSA-N    		 Cc1cc(c(n1NC(=O)C2=NNC(=O)c3c2cccc3)C)C(
    =O)C; CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3c
    cccc32)c1C; CC(=O)c1cc(C)n(NC(=O)C2=NNC(
    =O)c3ccccc23)c1C    		 N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
    35491 O4M 0 H8 Mn O4 InChI=1/Mn.4H2O/h;4*1H2/q
    +2;;;;/rH8MnO4/c2-1(3,4)5
    /h2-5H2/q+2;
    CSPLVMZJCALKHX-ZNOKARSDAZ    		 O|[Mn++](|O)(|O)|O; [OH2][Mn+2]([OH2])([
    OH2])[OH2]    		 MANGANESE TETRAHYDRATE ION
    35492 O4N
    ZINC000098209253    		 4 C31 H34 N2 O6 InChI=1S/C31H34N2O6/c1-4-
    8-26(21-11-14-24(37-3)15-
    12-21)32-30(34)25-10-7-6-
    9-22(25)18-33(17-5-2)19-2
    3-13-16-27-29(39-20-38-27
    )28(23)31(35)36/h5-7,9-16
    ,26H,2,4,8,17-20H2,1,3H3,
    (H,32,34)(H,35,36)/t26-/m
    0/s1;
    BMRIMVDVHSTXPF-SANMLTNESA-N    		 CCC[CH](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCO
    c3c2C(O)=O)c4ccc(OC)cc4; CCC[C@@H](c1ccc
    (cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c
    3C(=O)O)OCO4; CCCC(c1ccc(cc1)OC)NC(=O)c2
    ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4; CC
    C[C@H](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc
    3c2C(O)=O)c4ccc(OC)cc4; O=C(NC(c1ccc(OC)
    cc1)CCC)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C
    (=O)O    		 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
    35493 O4O 1 C22 H26 N2 O5 InChI=1S/C22H26N2O5/c1-13
    -15(21(27)19-17(25)4-3-5-
    18(19)26)6-7-16-20(13)24(
    22(28)23(16)2)12-14-8-10-
    29-11-9-14/h6-7,14,25H,3-
    5,8-12H2,1-2H3;
    ZOSHTHBGGSWZFP-UHFFFAOYSA-N    		 CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C
    4=C(O)CCCC4=O; Cc1c(ccc2c1N(C(=O)N2C)CC3
    CCOCC3)C(=O)C4=C(CCCC4=O)O    		 1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
    35494 O4P
    ZINC000015835555    		 2 C23 H22 N2 O3 S InChI=1S/C23H22N2O3S/c1-2
    5(22(26)15-28-20-11-6-5-1
    0-19(20)27-2)23(21-12-7-1
    3-29-21)17-14-24-18-9-4-3
    -8-16(17)18/h3-14,23-24H,
    15H2,1-2H3/t23-/m1/s1;
    UMXDHOYRZISANE-HSZRJFAPSA-N    		 COc1ccccc1OCC(=O)N(C)[CH](c2sccc2)c3c[nH
    ]c4ccccc34; COc1ccccc1OCC(=O)N(C)[C@@H](
    c2sccc2)c3c[nH]c4ccccc34; c1(cnc2ccccc12
    )C(N(C)C(COc3ccccc3OC)=O)c4cccs4; CN(C(c
    1cccs1)c2c[nH]c3c2cccc3)C(=O)COc4ccccc4O
    C; CN([C@@H](c1cccs1)c2c[nH]c3c2cccc3)C(
    =O)COc4ccccc4OC    		 N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide
    35495 O4Q 0 C5 H7 Cl O2 InChI=1S/C5H7ClO2/c1-4(3-
    6)2-5(7)8/h3H,2H2,1H3,(H,
    7,8)/b4-3+;
    YPLVUIMDZKTOMU-ONEGZZNKSA-N    		 C/C(=C\Cl)/CC(=O)O; CC(CC(O)=O)=CCl; CC(
    /CC(O)=O)=C\Cl; CC(=CCl)CC(=O)O    		 (~{E})-4-chloranyl-3-methyl-but-3-enal
    35496 O4R 1 C20 H27 Cl N2 O3 InChI=1S/C20H27ClN2O3/c21
    -14-18(24)22-15-16-8-12-2
    3(13-9-16)19(25)20(10-4-5
    -11-20)26-17-6-2-1-3-7-17
    /h1-3,6-7,16H,4-5,8-15H2,
    (H,22,24);
    NZWJTMJACDAPAL-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccc
    cc3; c1ccc(cc1)OC2(CCCC2)C(=O)N3CCC(CC3)
    CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide
    35497 O4S
    ZINC000008610804    		 2 C28 H34 N4 O3 InChI=1S/C28H34N4O3/c1-2-
    20-8-10-21(11-9-20)18-29-
    26(33)19-32-25-17-22(27(3
    4)30-14-5-6-15-30)12-13-2
    3(25)31-16-4-3-7-24(31)28
    (32)35/h8-13,17,24H,2-7,1
    4-16,18-19H2,1H3,(H,29,33
    )/t24-/m1/s1;
    HPKMORZWWWMLAR-XMMPIXPASA-N    		 CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc
    (cc24)C(=O)N5CCCC5)cc1; C2(N(c1cc(ccc1N3
    CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=
    O)=O; CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4C
    CCC[C@@H]4C2=O)C(=O)N5CCCC5; CCc1ccc(CNC
    (=O)CN2C(=O)[CH]3CCCCN3c4ccc(cc24)C(=O)N
    5CCCC5)cc1; CCc1ccc(cc1)CNC(=O)CN2c3cc(c
    cc3N4CCCCC4C2=O)C(=O)N5CCCC5    		 N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide
    35498 O4T
    CHEMBL4632486    		 3 C18 H20 Cl N3 O3 S InChI=1S/C18H20ClN3O3S/c1
    -11(21-26(4,24)25)12-7-14
    (10-20-9-12)22-17(23)15-6
    -5-13(19)8-16(15)18(22,2)
    3/h5-11,21H,1-4H3/t11-/m1
    /s1;
    LXULFFHUCXHBBS-LLVKDONJSA-N    		 C[C@H](c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)
    Cl)NS(=O)(=O)C; C[C@@H](N[S](C)(=O)=O)c1
    cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C; C[CH]
    (N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl
    )cc3C2(C)C; CC(c1cc(cnc1)N2C(=O)c3ccc(cc
    3C2(C)C)Cl)NS(=O)(=O)C    		 ~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide
    35499 O4U 2 C28 H26 N6 O2 InChI=1S/C28H26N6O2/c1-29
    -27(35)21-10-13-26-24(15-
    21)31-18-34(26)22-11-8-20
    (9-12-22)17-30-28(36)25-1
    6-23(33(2)32-25)14-19-6-4
    -3-5-7-19/h3-13,15-16,18H
    ,14,17H2,1-2H3,(H,29,35)(
    H,30,36);
    OVVBAKUOCIBISQ-UHFFFAOYSA-N    		 CNC(=O)c1ccc2c(c1)ncn2c3ccc(cc3)CNC(=O)c
    4cc(n(n4)C)Cc5ccccc5; CNC(=O)c1ccc2n(cnc
    2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)c
    c3    		 ~{N}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-carboxamide
    35500 O4V
    CHEMBL1530729
    ZINC000006817538    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c1-3
    -24-15-7-5-4-6-14(15)21-1
    6(18)17(19-20-21)25(22,23
    )13-10-8-12(2)9-11-13/h4-
    11H,3,18H2,1-2H3;
    IDPPLGOKMUUTFP-UHFFFAOYSA-N    		 c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C
    )(=O)=O; CCOc1ccccc1n2nnc(c2N)[S](=O)(=O
    )c3ccc(C)cc3; CCOc1ccccc1n2c(c(nn2)S(=O)
    (=O)c3ccc(cc3)C)N    		 1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine
    35501 O4W
    CHEMBL4635011    		 3 C23 H22 Cl N5 O3 InChI=1S/C23H22ClN5O3/c1-
    23(2)20-6-15(24)4-5-19(20
    )22(31)29(23)16-7-17(10-2
    5-9-16)32-18-12-28(13-18)
    21(30)14-8-26-27(3)11-14/
    h4-11,18H,12-13H2,1-3H3;
    UBYILWVEJSMRTQ-UHFFFAOYSA-N    		 CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C
    (=O)c5cnn(c5)C)Cl)C; Cn1cc(cn1)C(=O)N2CC
    (C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C    		 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one
    35502 O4Y
    ZINC000000253691    		 1 C11 H10 N2 O3 InChI=1S/C11H10N2O3/c1-7(
    11(15)16)13-6-12-9-5-3-2-
    4-8(9)10(13)14/h2-7H,1H3,
    (H,15,16)/t7-/m1/s1;
    AOIOGRLXASIYJK-SSDOTTSWSA-N    		 C[C@@H](N1C=Nc2ccccc2C1=O)C(O)=O; CC(C(O
    )=O)N2C=Nc1c(cccc1)C2=O; C[CH](N1C=Nc2cc
    ccc2C1=O)C(O)=O; CC(C(=O)O)N1C=Nc2ccccc2
    C1=O; C[C@H](C(=O)O)N1C=Nc2ccccc2C1=O    		 (2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
    35503 O4Z 2 C16 H19 F N4 O3 S InChI=1S/C16H19FN4O3S/c17
    -15-4-2-1-3-12(15)11-19-9
    -10-20-16(22)21-13-5-7-14
    (8-6-13)25(18,23)24/h1-8,
    19H,9-11H2,(H2,18,23,24)(
    H2,20,21,22);
    OXGPGAGNPWFSPU-UHFFFAOYSA-N    		 c1ccc(c(c1)CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O
    )N)F; N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc
    cc2F)cc1    		 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
    35504 O50
    CHEMBL3188386
    DB12561
    ZINC000095930187    		 2 C23 H20 N6 O InChI=1S/C23H20N6O/c1-15-
    9-17(12-28-23(15)18-5-6-2
    5-16(2)10-18)11-22(30)29-
    21-4-3-19(13-27-21)20-14-
    24-7-8-26-20/h3-10,12-14H
    ,11H2,1-2H3,(H,27,29,30);
    XXYGTCZJJLTAGH-UHFFFAOYSA-N    		 Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c
    4cnccn4; Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(c
    n3)c4cnccn4)cc2C; O=C(Nc1ccc(cn1)c1cnccn
    1)Cc1cc(C)c(nc1)c1ccnc(C)c1    		 2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide
    35505 O51
    CHEMBL4450102    		 2 C15 H20 Cl F N4 O2 InChI=1S/C15H20ClFN4O2/c1
    6-12-4-3-11(8-13(12)17)20
    -14(22)10-2-1-7-21(9-10)1
    5(23)19-6-5-18/h3-4,8,10H
    ,1-2,5-7,9,18H2,(H,19,23)
    (H,20,22)/t10-/m0/s1;
    DOOFADZXMRBBQU-JTQLQIEISA-N    		 c1cc(c(cc1NC(=O)[C@H]2CCCN(C2)C(=O)NCCN)
    F)Cl; c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)NCC
    N)F)Cl; NCCNC(=O)N1CCC[CH](C1)C(=O)Nc2cc
    c(Cl)c(F)c2; NCCNC(=O)N1CCC[C@@H](C1)C(=
    O)Nc2ccc(Cl)c(F)c2; C(CNC(N2CC(C(Nc1cc(F
    )c(Cl)cc1)=O)CCC2)=O)N    		 (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
    35506 O53
    ZINC000025969197    		 2 C16 H17 N3 O InChI=1S/C16H17N3O/c1-10(
    2)11-5-7-12(8-6-11)14-18-
    15-13(16(20)19-14)4-3-9-1
    7-15/h3-10,14H,1-2H3,(H,1
    7,18)(H,19,20)/t14-/m0/s1;
    UWKUUJNROWNYPA-AWEZNQCLSA-N    		 CC(C)c1ccc(cc1)C2Nc3c(cccn3)C(=O)N2; CC(
    C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2; CC(C)
    c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2; CC(C)
    c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2    		 (2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
    35507 O54
    CHEMBL4086418
    ZINC000164909157    		 1 C19 H20 N4 O InChI=1S/C19H20N4O/c1-4-2
    0-19(24)23-18-10-16-15(14
    -7-8-21-13(3)9-14)6-5-12(
    2)17(16)11-22-18/h5-11H,4
    H2,1-3H3,(H2,20,22,23,24);
    ITGDBTWKMCUOIO-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3;
    CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C    		 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
    35508 O55 2 C16 H19 Br N4 O4 S InChI=1S/C16H19BrN4O4S/c1
    7-12-2-1-11(15(22)9-12)10
    -19-7-8-20-16(23)21-13-3-
    5-14(6-4-13)26(18,24)25/h
    1-6,9,19,22H,7-8,10H2,(H2
    ,18,24,25)(H2,20,21,23);
    VTRVGGSRBCQHQF-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc
    2O)cc1; c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)B
    r)S(=O)(=O)N    		 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
    35509 O56
    CHEMBL3220933
    ZINC000169324338    		 1 C19 H26 Cl F3 N2 O2 S2 InChI=1S/C19H26ClF3N2O2S2
    /c1-24(2)10-12-29-28-11-5
    -17(26)25-8-6-18(27,7-9-2
    5)14-3-4-16(20)15(13-14)1
    9(21,22)23/h3-4,13,27H,5-
    12H2,1-2H3;
    SSTMQKOHFHMVOP-UHFFFAOYSA-N    		 CN(C)CCSSCCC(=O)N1CCC(CC1)(c2ccc(c(c2)C(
    F)(F)F)Cl)O; CN(C)CCSSCCC(=O)N1CCC(O)(CC
    1)c2ccc(Cl)c(c2)C(F)(F)F    		 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
    35510 O57
    CHEMBL5180830    		 4 C20 H15 F N2 O InChI=1S/C20H15FN2O/c21-1
    5-10-11-17-16(12-15)20(24
    )23(13-14-6-2-1-3-7-14)19
    -9-5-4-8-18(19)22-17/h1-1
    2,22H,13H2;
    KPJCQYLIQBFEHH-UHFFFAOYSA-N    		 Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1; c
    1ccc(cc1)CN2c3ccccc3Nc4ccc(cc4C2=O)F; c1
    ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O    		 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
    35511 O58
    ZINC000098209254    		 1 C27 H25 Cl N6 O4 InChI=1S/C27H25ClN6O4/c28
    -21-9-12-24(34-17-29-32-3
    3-34)20(16-21)8-13-25(35)
    31-23(14-18-4-2-1-3-5-18)
    27(38)30-22-10-6-19(7-11-
    22)15-26(36)37/h1-7,9-12,
    16-17,23H,8,13-15H2,(H,30
    ,38)(H,31,35)(H,36,37)/t2
    3-/m0/s1;
    WNOHYEPACJOGFG-QHCPKHFHSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CC(=O)O)NC(
    =O)CCc3cc(ccc3n4cnnn4)Cl; OC(=O)Cc1ccc(N
    C(=O)[C@H](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc
    3n4cnnn4)cc1; O=C(O)Cc1ccc(cc1)NC(=O)C(N
    C(=O)CCc2cc(Cl)ccc2n3nnnc3)Cc4ccccc4; OC
    (=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)CC
    c3cc(Cl)ccc3n4cnnn4)cc1; c1ccc(cc1)C[C@@
    H](C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(
    ccc3n4cnnn4)Cl    		 {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
    35512 O59
    CHEMBL182455
    ZINC000028358893    		 1 C8 H20 N2 O6 S2 InChI=1S/C8H20N2O6S2/c9-1
    7(11,12)15-7-5-3-1-2-4-6-
    8-16-18(10,13)14/h1-8H2,(
    H2,9,11,12)(H2,10,13,14);
    IPTXSYCLIWBHBX-UHFFFAOYSA-N    		 O=S(=O)(OCCCCCCCCOS(=O)(=O)N)N; C(CCCCOS
    (=O)(=O)N)CCCOS(=O)(=O)N; N[S](=O)(=O)OC
    CCCCCCCO[S](N)(=O)=O    		 octane-1,8-diyl disulfamate;
    1,8-Octanediol disulfamate
    35513 O5A
    CHEMBL3934548    		 2 C27 H25 F8 N O5 S InChI=1S/C27H25F8NO5S/c28
    -20-9-11-21(12-10-20)42(4
    0,41)24(13-14-36(15-24)22
    (37)16-1-3-17(4-2-16)23(3
    8)39)18-5-7-19(8-6-18)25(
    29,26(30,31)32)27(33,34)3
    5/h5-12,16-17H,1-4,13-15H
    2,(H,38,39)/t16-,17-,24-/
    m0/s1;
    AVHWMAVUUHFRKE-UAVUOLJFSA-N    		 OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C](C2)(c
    3ccc(cc3)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(
    =O)c4ccc(F)cc4; c1cc(ccc1C2(CCN(C2)C(=O)
    C3CCC(CC3)C(=O)O)S(=O)(=O)c4ccc(cc4)F)C(
    C(F)(F)F)(C(F)(F)F)F; OC(=O)[C@@H]1CC[C@
    H](CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(F)(
    C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
    ; c1cc(ccc1[C@@]2(CCN(C2)C(=O)C3CCC(CC3)
    C(=O)O)S(=O)(=O)c4ccc(cc4)F)C(C(F)(F)F)(
    C(F)(F)F)F; c1c(C(C(F)(F)F)(F)C(F)(F)F)c
    cc(c1)C3(CN(C(=O)C2CCC(CC2)C(O)=O)CC3)S(
    c4ccc(cc4)F)(=O)=O    		 trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
    35514 O5B
    CHEMBL4445959    		 1 C29 H27 F8 N O5 S InChI=1S/C29H27F8NO5S/c30
    -20-7-9-21(10-8-20)44(42,
    43)26-13-14-38(24(39)16-1
    -3-17(4-2-16)25(40)41)23(
    26)12-5-18-15-19(6-11-22(
    18)26)27(31,28(32,33)34)2
    9(35,36)37/h6-11,15-17,23
    H,1-5,12-14H2,(H,40,41)/t
    16-,17-,23-,26-/m1/s1;
    FEJZVGPREBSBIT-NIULTJEISA-N    		 OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]
    2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S]
    (=O)(=O)c5ccc(F)cc5; OC(=O)[C@H]1CC[C@@H
    ](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34
    )C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc
    (F)cc5; c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc
    4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C5
    CCC(CC5)C(=O)O; c1cc(ccc1F)S(=O)(=O)[C@@
    ]23CCN([C@@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C
    (F)(F)F)F)C(=O)C5CCC(CC5)C(=O)O; C2CN(C(
    =O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)
    (F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O    		 trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
    35515 O5C
    ZINC000005532278    		 1 C18 H14 F N O2 InChI=1S/C18H14FNO2/c1-11
    -16(12(2)21)15-5-3-4-10-2
    0(15)17(11)18(22)13-6-8-1
    4(19)9-7-13/h3-10H,1-2H3;
    NSDJNMWFQYNAQU-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)c1c(C)c(c2ccccn12)C(C)=O
    ; Cc1c(c2ccccn2c1C(=O)c3ccc(cc3)F)C(=O)C
    ; CC(=O)c1c(C)c(n2ccccc12)C(=O)c3ccc(F)c
    c3    		 1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
    35516 O5D
    CHEMBL5203563    		 1 C22 H24 Cl N5 O3 InChI=1S/C22H24ClN5O3/c1-
    13-8-18(25-11-17(13)24)19
    -10-20(27-26-19)22(29)28-
    6-7-31-12-14(28)9-15-16(2
    3)4-3-5-21(15)30-2/h3-5,8
    ,10-11,14H,6-7,9,12,24H2,
    1-2H3,(H,26,27)/t14-/m1/s
    1;
    ZAPLCZOOCDRDCZ-CQSZACIVSA-N    		 Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOCC3Cc4
    c(cccc4Cl)OC; Cc1cc(ncc1N)c2cc([nH]n2)C(
    =O)N3CCOC[C@H]3Cc4c(cccc4Cl)OC; COc1cccc
    (Cl)c1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(
    C)c(N)cn4; COc1cccc(Cl)c1C[C@@H]2COCCN2C
    (=O)c3[nH]nc(c3)c4cc(C)c(N)cn4; c1(nnc(c
    1)c2cc(c(cn2)N)C)C(N4CCOCC4Cc3c(cccc3OC)
    Cl)=O    		 [3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
    35517 O5E
    ZINC000621478358    		 4 C15 H14 N6 O InChI=1S/C15H14N6O/c22-14
    (17-15-18-20-21-19-15)13(
    11-7-3-1-4-8-11)16-12-9-5
    -2-6-10-12/h1-10,13,16H,(
    H2,17,18,19,20,21,22)/t13
    -/m1/s1;
    PLRZYAQVTMJESZ-CYBMUJFWSA-N    		 O=C(Nc1[nH]nnn1)[CH](Nc2ccccc2)c3ccccc3;
    c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccc
    cc3; C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3
    ; c1ccc(cc1)C(C(=O)Nc2[nH]nnn2)Nc3ccccc3
    ; O=C(Nc1[nH]nnn1)[C@H](Nc2ccccc2)c3cccc
    c3    		 (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
    35518 O5F 2 C34 H31 N5 O2 InChI=1S/C34H31N5O2/c1-22
    (24-17-16-23-9-3-4-10-25(
    23)19-24)37-34(41)28-13-7
    -14-30-32(28)39(18-8-15-3
    1(40)35-2)33(38-30)29-21-
    36-20-26-11-5-6-12-27(26)
    29/h3-7,9-14,16-17,19-22H
    ,8,15,18H2,1-2H3,(H,35,40
    )(H,37,41)/t22-/m0/s1;
    CTPLSMAVLSTZPJ-QFIPXVFZSA-N    		 CC(c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)
    c5cncc6c5cccc6)CCCC(=O)NC; C[C@@H](c1ccc
    2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c
    5cccc6)CCCC(=O)NC; CNC(=O)CCCn1c(nc2cccc
    (C(=O)N[CH](C)c3ccc4ccccc4c3)c12)c5cncc6
    ccccc56; CNC(=O)CCCn1c(nc2cccc(C(=O)N[C@
    @H](C)c3ccc4ccccc4c3)c12)c5cncc6ccccc56;
    CC(NC(=O)c1cccc2nc(c3cncc4ccccc43)n(CCC
    C(=O)NC)c12)c1cc2ccccc2cc1    		 (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
    35519 O5G 1 C22 H24 N4 O3 InChI=1S/C22H24N4O3/c1-15
    -7-8-23-18(11-15)19-13-20
    (25-24-19)22(27)26-9-10-2
    9-14-17(26)12-16-5-3-4-6-
    21(16)28-2/h3-8,11,13,17H
    ,9-10,12,14H2,1-2H3,(H,24
    ,25)/t17-/m1/s1;
    FTBXWZMCYGGBTG-QGZVFWFLSA-N    		 Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3
    Cc4ccccc4OC; c3(C(N2CCOCC2Cc1ccccc1OC)=O
    )cc(nn3)c4cc(ccn4)C; COc1ccccc1C[CH]2COC
    CN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4; Cc1ccnc
    (c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4OC
    ; COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(
    c3)c4cc(C)ccn4    		 {(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
    35520 O5H 2 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c17-
    24(22,23)15-8-4-7-14(11-1
    5)20-16(21)19-10-9-18-12-
    13-5-2-1-3-6-13/h1-8,11,1
    8H,9-10,12H2,(H2,17,22,23
    )(H2,19,20,21);
    OSBIIXRLYSASNI-UHFFFAOYSA-N    		 c1ccc(cc1)CNCCNC(=O)Nc2cccc(c2)S(=O)(=O)
    N; N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc
    2)c1    		 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
    35521 O5I 2 C20 H27 Cl2 N3 O2 InChI=1S/C20H27Cl2N3O2/c2
    1-13-18(26)23-14-15-7-11-
    25(12-8-15)19(27)20(9-1-2
    -10-20)24-17-5-3-16(22)4-
    6-17/h3-6,15,24H,1-2,7-14
    H2,(H,23,26);
    NJCJNBJGRFJESB-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCCC2)C(=O)N3CCC(CC3)CNC(=O
    )CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCC
    C2)Nc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
    35522 O5J
    CHEMBL3785696
    ZINC000006589034    		 1 C24 H20 N2 O4 InChI=1S/C24H20N2O4/c1-30
    -20-14-12-17(13-15-20)21(
    27)16-26-22(28)24(25-23(2
    6)29,18-8-4-2-5-9-18)19-1
    0-6-3-7-11-19/h2-15H,16H2
    ,1H3,(H,25,29);
    BZIXIEVSXWQXTK-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)CN2C(=O)NC(C2=O)(c3cccc
    c3)c4ccccc4; C3(C(c1ccccc1)(c2ccccc2)NC(
    N3CC(c4ccc(cc4)OC)=O)=O)=O; COc1ccc(cc1)
    C(=O)CN2C(=O)C(NC2=O)(c3ccccc3)c4ccccc4    		 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
    35523 O5K 2 C16 H19 F N4 O3 S InChI=1S/C16H19FN4O3S/c17
    -13-3-1-12(2-4-13)11-19-9
    -10-20-16(22)21-14-5-7-15
    (8-6-14)25(18,23)24/h1-8,
    19H,9-11H2,(H2,18,23,24)(
    H2,20,21,22);
    SFIBCLIKHLLFJP-UHFFFAOYSA-N    		 c1cc(ccc1CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N
    )F; N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F
    )cc2)cc1    		 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
    35524 O5L 2 C22 H18 F3 N3 O3 S InChI=1S/C22H18F3N3O3S/c2
    3-22(24,25)18-11-13(1-10-
    19(18)32-17-8-6-16(26)7-9
    -17)12-31-28-21(30)15-4-2
    -14(3-5-15)20(27)29/h1-11
    H,12,26H2,(H2,27,29)(H,28
    ,30);
    GMAGLFSPJHGYAV-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)C(=O)NOCc2ccc(c(c2)C(F)(
    F)F)Sc3ccc(cc3)N; NC(=O)c1ccc(cc1)C(=O)N
    OCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F    		 N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide
    35525 O5M 1 C21 H21 F N4 O2 InChI=1S/C21H21FN4O2/c1-1
    4-6-7-23-18(10-14)19-12-2
    0(25-24-19)21(27)26-8-9-2
    8-13-16(26)11-15-4-2-3-5-
    17(15)22/h2-7,10,12,16H,8
    -9,11,13H2,1H3,(H,24,25)/
    t16-/m1/s1;
    GIGPNWNDFAGHSA-MRXNPFEDSA-N    		 c3(C(N2CCOCC2Cc1c(cccc1)F)=O)cc(nn3)c4cc
    (ccn4)C; Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3C
    COCC3Cc4ccccc4F; Cc1ccnc(c1)c2cc([nH]n2)
    C(=O)N3CCOC[C@H]3Cc4ccccc4F; Cc1ccnc(c1)
    c2cc([nH]n2)C(=O)N3CCOC[CH]3Cc4ccccc4F    		 {(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
    35526 O5N 2 C16 H19 F N4 O3 S InChI=1S/C16H19FN4O3S/c17
    -15-7-2-1-4-12(15)11-19-8
    -9-20-16(22)21-13-5-3-6-1
    4(10-13)25(18,23)24/h1-7,
    10,19H,8-9,11H2,(H2,18,23
    ,24)(H2,20,21,22);
    YRJULALGRMXJEX-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)
    c1; c1ccc(c(c1)CNCCNC(=O)Nc2cccc(c2)S(=O
    )(=O)N)F    		 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
    35527 O5O 1 C34 H32 F3 N5 O2 InChI=1S/C34H32F3N5O2/c1-
    3-7-28(20-12-14-23(15-13-
    20)34(35,36)37)41-33(44)2
    6-10-6-11-29-30(26)42(24-
    16-22(17-24)32(43)38-2)31
    (40-29)27-19-39-18-21-8-4
    -5-9-25(21)27/h4-6,8-15,1
    8-19,22,24,28H,3,7,16-17H
    2,1-2H3,(H,38,43)(H,41,44
    )/t22-,24+,28-/m0/s1;
    FOWCQWSLGBHNCT-SAYMBASOSA-N    		 CCC[CH](NC(=O)c1cccc2nc(n([CH]3C[CH](C3)
    C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F
    )(F)F; CCC[C@H](NC(=O)c1cccc2nc(n([C@H]3
    C[C@H](C3)C(=O)NC)c12)c4cncc5ccccc45)c6c
    cc(cc6)C(F)(F)F; CCCC(c1ccc(cc1)C(F)(F)F
    )NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6
    CC(C6)C(=O)NC; FC(F)(F)c1ccc(cc1)C(CCC)N
    C(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC
    (C1)C(=O)NC; CCC[C@@H](c1ccc(cc1)C(F)(F)
    F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C
    6CC(C6)C(=O)NC    		 (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
    35528 O5P
    CHEMBL5208865    		 1 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c1-15
    -7-8-22-18(11-15)19-13-20
    (24-23-19)21(26)25-9-10-2
    7-14-17(25)12-16-5-3-2-4-
    6-16/h2-8,11,13,17H,9-10,
    12,14H2,1H3,(H,23,24)/t17
    -/m1/s1;
    MZWBXVWTKIKBTJ-QGZVFWFLSA-N    		 Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOCC3Cc4c
    cccc4; Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCO
    C[C@H]3Cc4ccccc4; c4(cc(c3cc(C(N2CCOCC2C
    c1ccccc1)=O)nn3)ncc4)C; Cc1ccnc(c1)c2[nH
    ]nc(c2)C(=O)N3CCOC[CH]3Cc4ccccc4; Cc1ccn
    c(c1)c2cc(n[nH]2)C(=O)N3CCOC[C@H]3Cc4ccc
    cc4    		 [(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
    35529 O5R 1 C26 H48 O14 InChI=1S/C26H48O14/c1-4-5
    -6-7-8-9-10-35-26-23(40-2
    5-21(34)19(32)17(30)14(11
    -27)38-25)22(16(29)13(3)3
    7-26)39-24-20(33)18(31)15
    (28)12(2)36-24/h12-34H,4-
    11H2,1-3H3/t12-,13+,14-,1
    5-,16-,17+,18+,19+,20+,21
    -,22-,23+,24-,25-,26-/m1/
    s1;
    OIDIMGBVRRENOK-VJYSWUEHSA-N    		 CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H
    ](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H
    ]2O)[C@@H]1O[C@H]3O[C@H](CO)[C@H](O)[C@H
    ](O)[C@H]3O; CCCCCCCCOC1C(C(C(C(O1)C)O)O
    C2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)
    O)O; CCCCCCCCO[CH]1O[CH](C)[CH](O)[CH](O
    [CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH]1O
    [CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O; CCCC
    CCCCO[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1
    )C)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2
    )C)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H
    ](O3)CO)O)O)O    		 (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-6-octoxy-3-oxidanyl-oxan-4-yl]oxy-6-methyl-oxane-3,4,5-triol
    35530 O5S 3 C31 H35 Cl N4 O4 InChI=1S/C31H35ClN4O4/c1-
    4-27(38)35-15-22(16-35)33
    -26(37)17-36-29-18(2)12-2
    1(32)13-24(29)28(30(36)19
    -8-9-19)31(39)34-11-10-23
    -20(14-34)6-5-7-25(23)40-
    3/h5-7,12-13,19,22H,4,8-1
    1,14-17H2,1-3H3,(H,33,37);
    DLHKDPGFCFXJMF-UHFFFAOYSA-N    		 CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3
    c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O; CCC(=O
    )N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(
    =O)N5CCc6c(cccc6OC)C5)Cl)C; CCC(=O)N1CC(
    C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cc
    cc5OC)c6cc(Cl)cc(C)c26    		 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
    35531 O5T 2 C16 H19 Br N4 O4 S InChI=1S/C16H19BrN4O4S/c1
    7-12-5-4-11(15(22)8-12)10
    -19-6-7-20-16(23)21-13-2-
    1-3-14(9-13)26(18,24)25/h
    1-5,8-9,19,22H,6-7,10H2,(
    H2,18,24,25)(H2,20,21,23);
    ULOQNGFDQUGKSY-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCNCc2ccc(c
    c2O)Br; N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2
    ccc(Br)cc2O)c1    		 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
    35532 O5U
    ZINC000098209255    		 4 C28 H34 N2 O7 InChI=1S/C28H34N2O7/c29-1
    3-5-1-2-8-24(31)30-22-15-
    17-6-3-4-7-20(17)21(22)14
    -18-9-11-23-27(26(18)28(3
    4)35)36-16-19(37-23)10-12
    -25(32)33/h3-4,6-7,9,11,1
    9,21-22H,1-2,5,8,10,12-16
    ,29H2,(H,30,31)(H,32,33)(
    H,34,35)/t19-,21-,22+/m1/
    s1;
    JSZOFYHIMWWVMH-FCEUIQTBSA-N    		 O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccc
    cc3CC4NC(=O)CCCCCN; c1ccc2c(c1)CC(C2Cc3c
    cc4c(c3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCC
    CN; NCCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3cc
    c4O[CH](CCC(O)=O)COc4c3C(O)=O; NCCCCCC(=
    O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@H](CC
    C(O)=O)COc4c3C(O)=O; c1ccc2c(c1)C[C@@H](
    [C@@H]2Cc3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(
    =O)O)NC(=O)CCCCCN    		 (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    35533 O5V 4 C25 H26 Br N3 O4 InChI=1S/C25H26BrN3O4/c1-
    2-24(31)29-14-20(15-29)27
    -23(30)16-33-22-9-8-19(26
    )12-21(22)25(32)28-11-10-
    18(13-28)17-6-4-3-5-7-17/
    h3-10,12,20H,2,11,13-16H2
    ,1H3,(H,27,30);
    BREYPSKQQKWWJF-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3C
    C=C(C3)c4ccccc4)Br; CCC(=O)N1CC(C1)NC(=O
    )COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4;
    CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4C
    C=C(c3ccccc3)C4)=O    		 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide
    35534 O5W 1 C21 H28 N7 O13 P2 InChI=1S/C21H27N7O13P2/c1
    -10-5-27(21(31)25-20(10)3
    0)15-3-11(29)13(39-15)6-3
    8-43(35,36)41-12-4-16(40-
    14(12)7-37-42(32,33)34)28
    -9-23-17-18(22)26(2)8-24-
    19(17)28/h5,8-9,11-16,22,
    29H,3-4,6-7H2,1-2H3,(H2,2
    5,30,31,32,33,34)/q-2/p+1
    /t11-,12-,13+,14+,15+,16+
    /m0/s1;
    AESRSXSUEFZXFW-KPRKPIBOSA-O    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P-](=O)(=
    O)OC3CC(OC3CO[P-](=O)(=O)O)n4cnc5c4nc[n+
    ](c5N)C)O; CC1=CN([C@H]2C[C@H](O)[C@@H](
    CO[P-](=O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO[
    P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C
    (=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@
    H]([C@H](O2)CO[P-](=O)(=O)O[C@H]3C[C@@H]
    (O[C@@H]3CO[P-](=O)(=O)O)n4cnc5c4nc[n+](
    c5N)C)O; CC1=CN([CH]2C[CH](O)[CH](CO[P-]
    (=O)(=O)O[CH]3C[CH](O[CH]3CO[P-](O)(=O)=
    O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O    		 [(3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate;
    [(1~{R},3~{R})-1-(6-azanyl-1-methyl-purin-9-yl)-1-oxidanyl-5-phosphonooxy-pentan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
    35535 O5X
    CHEMBL5175065    		 4 C12 H17 N3 InChI=1S/C12H17N3/c1-10-8
    -11(14-12(13)9-10)6-4-5-7
    -15(2)3/h8-9H,5,7H2,1-3H3
    ,(H2,13,14);
    SWAXYJVGMJZMLB-UHFFFAOYSA-N    		 CN(C)CCC#Cc1cc(C)cc(N)n1; Cc1cc(nc(c1)N)
    C#CCCN(C)C; Cc1cc(C#CCCN(C)C)nc(N)c1    		 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
    35536 O5Y 2 C27 H29 Br N4 O4 InChI=1S/C27H29BrN4O4/c1-
    3-26(34)32-13-19(14-32)29
    -25(33)16-31-15-22(21-11-
    18(28)7-8-23(21)31)27(35)
    30-10-9-20-17(12-30)5-4-6
    -24(20)36-2/h4-8,11,15,19
    H,3,9-10,12-14,16H2,1-2H3
    ,(H,29,33);
    ZVWBSEHSMCJHSP-UHFFFAOYSA-N    		 CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(c
    cc2)OC)c4cc(Br)ccc34)C5)=O; CCC(=O)N1CC(
    C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5
    c(cccc5OC)C4; CCC(=O)N1CC(C1)NC(=O)Cn2cc
    (C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25    		 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
    35537 O5Z 1 C19 H22 Br N3 O3 InChI=1S/C19H22BrN3O3/c20
    -17-9-8-14(26-17)12-22-18
    (24)16-7-4-10-23(16)19(25
    )15(21)11-13-5-2-1-3-6-13
    /h1-3,5-6,8-9,15-16H,4,7,
    10-12,21H2,(H,22,24)/t15-
    ,16+/m1/s1;
    BLTHEFKWZUYOME-CVEARBPZSA-N    		 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC
    c3oc(Br)cc3; c1ccc(cc1)CC(C(=O)N2CCCC2C(
    =O)NCc3ccc(o3)Br)N; N[CH](Cc1ccccc1)C(=O
    )N2CCC[CH]2C(=O)NCc3oc(Br)cc3; c1ccc(cc1
    )C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(o3)
    Br)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
    35538 O60
    CHEMBL171476    		 1 C10 H24 N2 O6 S2 InChI=1S/C10H24N2O6S2/c11
    -19(13,14)17-9-7-5-3-1-2-
    4-6-8-10-18-20(12,15)16/h
    1-10H2,(H2,11,13,14)(H2,1
    2,15,16);
    XPDWKENHTJHZSC-UHFFFAOYSA-N    		 N[S](=O)(=O)OCCCCCCCCCCO[S](N)(=O)=O; O=
    S(=O)(OCCCCCCCCCCOS(=O)(=O)N)N; C(CCCCCO
    S(=O)(=O)N)CCCCOS(=O)(=O)N    		 decane-1,10-diyl disulfamate;
    1,10-decanediol disulfamate
    35539 O61
    ZINC000098209256    		 1 C27 H24 Cl N7 O3 S InChI=1S/C27H24ClN7O3S/c2
    8-20-7-9-23(35-16-30-33-3
    4-35)18(13-20)10-11-29-27
    (38)22(12-17-4-2-1-3-5-17
    )32-26(37)19-6-8-21-24(14
    -19)39-15-25(36)31-21/h1-
    9,13-14,16,22H,10-12,15H2
    ,(H,29,38)(H,31,36)(H,32,
    37)/t22-/m0/s1;
    IAXDWTLDVZYTHX-QFIPXVFZSA-N    		 c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnn
    n3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5; Clc1cc
    c(n2cnnn2)c(CCNC(=O)[CH](Cc3ccccc3)NC(=O
    )c4ccc5NC(=O)CSc5c4)c1; Clc1ccc(n2cnnn2)
    c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC
    (=O)CSc5c4)c1; Clc2cc(c(n1nnnc1)cc2)CCNC
    (=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5cccc
    c5; c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn
    3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5    		 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
    35540 O62
    CHEMBL476302
    ZINC000039122511    		 1 C30 H23 Cl2 N O4 InChI=1S/C30H23Cl2NO4/c1-
    17(2)29-24(28(33-37-29)27
    -25(31)7-4-8-26(27)32)16-
    36-21-12-9-18(10-13-21)19
    -11-14-22-20(15-19)5-3-6-
    23(22)30(34)35/h3-15,17H,
    16H2,1-2H3,(H,34,35);
    TUOXXRMLFZBSTB-UHFFFAOYSA-N    		 O=C(O)c2cccc1cc(ccc12)c5ccc(OCc4c(onc4c3
    c(Cl)cccc3Cl)C(C)C)cc5; CC(C)c1c(c(no1)c
    2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc
    c5C(=O)O; CC(C)c1onc(c1COc2ccc(cc2)c3ccc
    4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl    		 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
    35541 O64
    ZINC000058639000    		 2 C12 H11 Cl F3 N O2 InChI=1S/C12H11ClF3NO2/c1
    -2-7(6-18)17-11(19)8-4-3-
    5-9(10(8)13)12(14,15)16/h
    3-7H,2H2,1H3,(H,17,19)/t7
    -/m0/s1;
    NPWUKONGKBALPD-ZETCQYMHSA-N    		 CCC(C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F; CC[C
    @H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O; FC(F
    )(F)c1cccc(C(=O)NC(C=O)CC)c1Cl; CC[CH](N
    C(=O)c1cccc(c1Cl)C(F)(F)F)C=O; CC[C@@H](
    C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F    		 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide
    35542 O65
    ZINC000068591213    		 0 C10 H12 O4 InChI=1S/C10H12O4/c1-6-8(
    4-11)2-7(10(13)14)3-9(6)5
    -12/h2-3,11-12H,4-5H2,1H3
    ,(H,13,14);
    TUVLEKCXFRQTBI-UHFFFAOYSA-N    		 Cc1c(CO)cc(cc1CO)C(O)=O; Cc1c(cc(cc1CO)C
    (=O)O)CO    		 3,5-bis(hydroxymethyl)-4-methyl-benzaldehyde
    35543 O66 1 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c9-5(10
    )2-1-4-6(11)8-3-7-4/h3-4H
    ,1-2H2,(H,9,10)(H,7,8,11)
    /t4-/m1/s1;
    HEXMLHKQVUFYME-SCSAIBSYSA-N    		 OC(=O)CC[CH]1N=CNC1=O; C1=NC(C(=O)N1)CCC
    (=O)O; C1=N[C@@H](C(=O)N1)CCC(=O)O; OC(=
    O)CC[C@H]1N=CNC1=O    		 3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid;
    Imidazol-4-one-5-propionic acid
    35544 O67 2 C19 H21 Br N4 O5 InChI=1S/C19H21BrN4O5/c1-
    3-18(26)24-8-13(9-24)21-1
    7(25)10-28-15-5-4-12(20)7
    -14(15)22-19(27)16-6-11(2
    )23-29-16/h4-7,13H,3,8-10
    H2,1-2H3,(H,21,25)(H,22,2
    7);
    NYUIRHGUWQWWSY-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O
    )c3onc(C)c3; CCC(=O)N1CC(C1)NC(COc2ccc(B
    r)cc2NC(=O)c3cc(C)no3)=O; CCC(=O)N1CC(C1
    )NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br    		 N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
    35545 O68 1 C10 H12 F N O S InChI=1S/C10H12FNOS/c1-12
    (6-7-14)10(13)8-2-4-9(11)
    5-3-8/h2-5,14H,6-7H2,1H3;
    PZXKCJSSRWHWDL-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1ccc(cc1)F; CN(CCS)C(=O)c1c
    cc(F)cc1    		 4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    35546 O69 3 C35 H31 N5 O2 InChI=1S/C35H31N5O2/c1-21
    (23-15-14-22-8-3-4-9-24(2
    2)16-23)38-35(42)29-12-7-
    13-31-32(29)40(27-17-26(1
    8-27)34(41)36-2)33(39-31)
    30-20-37-19-25-10-5-6-11-
    28(25)30/h3-16,19-21,26-2
    7H,17-18H2,1-2H3,(H,36,41
    )(H,38,42)/t21-,26-,27+/m
    0/s1;
    YXZCMQAWBHCPMS-NJTBCWBZSA-N    		 CNC(=O)[C@@H]1C[C@@H](C1)n2c(nc3cccc(C(=
    O)N[C@@H](C)c4ccc5ccccc5c4)c23)c6cncc7cc
    ccc67; CC(c1ccc2ccccc2c1)NC(=O)c3cccc4c3
    n(c(n4)c5cncc6c5cccc6)C7CC(C7)C(=O)NC; C
    [C@@H](c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c
    (n4)c5cncc6c5cccc6)C7CC(C7)C(=O)NC; CNC(
    =O)[CH]1C[CH](C1)n2c(nc3cccc(C(=O)N[CH](
    C)c4ccc5ccccc5c4)c23)c6cncc7ccccc67; CNC
    (=O)C1CC(C1)n1c2c(cccc2nc1c1cncc2ccccc21
    )C(=O)NC(C)c1cc2ccccc2cc1    		 (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
    35547 O6A
    CHEMBL4576240    		 1 C19 H24 N4 O4 S InChI=1S/C19H24N4O4S/c20-
    12-13-1-5-16(6-2-13)28(25
    ,26)23-9-7-15(8-10-23)21-
    19(24)17-11-18(27-22-17)1
    4-3-4-14/h1-2,5-6,11,14-1
    5H,3-4,7-10,12,20H2,(H,21
    ,24);
    VYWACYQGNDEUMV-UHFFFAOYSA-N    		 NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c
    3cc(on3)C4CC4; c1cc(ccc1CN)S(=O)(=O)N2CC
    C(CC2)NC(=O)c3cc(on3)C4CC4; C2(CCN(S(c1c
    cc(CN)cc1)(=O)=O)CC2)NC(=O)c3cc(on3)C4CC
    4    		 N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
    35548 O6C
    ZINC000618008087    		 3 C22 H34 Cl N3 O3 S2 InChI=1S/C22H34ClN3O3S2/c
    1-22(2,29-19-7-5-18(23)6-
    8-19)21(28)26-12-9-17(10-
    13-26)20(27)24-11-15-30-3
    1-16-14-25(3)4/h5-8,17H,9
    -16H2,1-4H3,(H,24,27);
    AHTLZLMZYZBDHQ-UHFFFAOYSA-N    		 CC(C)(C(=O)N1CCC(CC1)C(=O)NCCSSCCN(C)C)O
    c2ccc(cc2)Cl; CN(C)CCSSCCNC(=O)C1CCN(CC1
    )C(=O)C(C)(C)Oc2ccc(Cl)cc2    		 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
    35549 O6D
    CHEMBL5288469    		 1 C28 H27 N3 O4 InChI=1S/C28H27N3O4/c1-18
    -14-15-20(17-23(18)29)24-
    16-19(2)30-27(31-24)35-25
    (26(32)33)28(34-3,21-10-6
    -4-7-11-21)22-12-8-5-9-13
    -22/h4-17,25H,29H2,1-3H3,
    (H,32,33)/t25-/m1/s1;
    GDPBXJYDHBGQBK-RUZDIDTESA-N    		 c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(O
    C)(c3ccccc3)c4ccccc4)C; Cc1ccc(cc1N)c2cc
    (nc(n2)O[C@H](C(=O)O)C(c3ccccc3)(c4ccccc
    4)OC)C; Cc1ccc(cc1N)c2cc(nc(n2)OC(C(=O)O
    )C(c3ccccc3)(c4ccccc4)OC)C; COC([CH](Oc1
    nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3cccc
    c3)c4ccccc4; COC([C@H](Oc1nc(C)cc(n1)c2c
    cc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4    		 (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
    35550 O6E 25 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,13-15,19-20,35H,2,7
    ,9-12H2,1,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b26-13-,27-14-,28-15-/
    t19-,20-/m1/s1;
    SRFSSETUPHUBBC-GMXXPEQVSA-N    		 CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]
    2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)
    C=C)C)C)CCC(=O)O)CCC(=O)O)C)C; CC[C@@H]\
    1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(
    /C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)
    c(CCC(O)=O)c2C; CC[CH]1[CH](C)C(=O)NC1=C
    c2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=
    C3CCC(O)=O)C)c(CCC(O)=O)c2C; CCC1C(C(=O)
    NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(
    =C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C    		 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    35551 O6F 1 C26 H33 N3 O3 S InChI=1S/C26H33N3O3S/c1-8
    -29(26(4,5)6)25(30)24-27-
    22(21-10-9-13-33-21)23-18
    -15-20(32-16(2)3)19(31-7)
    14-17(18)11-12-28(23)24/h
    9-10,13-16H,8,11-12H2,1-7
    H3;
    DNSWBPOFBBWYJX-UHFFFAOYSA-N    		 CCN(C(=O)c1nc(c-2n1CCc3c2cc(c(c3)OC)OC(C
    )C)c4cccs4)C(C)(C)C; CCN(C(=O)c1nc(c2scc
    c2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C    		 N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
    35552 O6G 1 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c1-3
    -4-7-20(18,19)17-11-5-6-1
    3-12(8-11)10(2)14(9-15)16
    -13/h5-6,8,16-17H,3-4,7H2
    ,1-2H3;
    NYTQGHHTLNYRJR-UHFFFAOYSA-N    		 CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
    ; c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O;
    CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)
    C    		 N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide
    35553 O6H
    ZINC000001584120    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-7-4
    -8(2)10(9(3)5-7)6-11(13)1
    2(14)15/h4-5,11H,6,13H2,1
    -3H3,(H,14,15)/t11-/m0/s1;
    CRNOZLNQYAUXRK-NSHDSACASA-N    		 Cc1cc(C)c(C[CH](N)C(O)=O)c(C)c1; Cc1cc(c
    (c(c1)C)CC(C(=O)O)N)C; Cc1cc(C)c(C[C@H](
    N)C(O)=O)c(C)c1; Cc1cc(c(c(c1)C)C[C@@H](
    C(=O)O)N)C    		 2,4,6-trimethyl-L-phenylalanine;
    (2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal
    35554 O6I
    CHEMBL5186489    		 4 C12 H21 N3 InChI=1S/C12H21N3/c1-10-8
    -11(14-12(13)9-10)6-4-5-7
    -15(2)3/h8-9H,4-7H2,1-3H3
    ,(H2,13,14);
    DBXKFDZMVGIZFJ-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCCCN(C)C; CN(C)CCCCc1cc(C
    )cc(N)n1; Cc1cc(CCCCN(C)C)nc(N)c1    		 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
    35555 O6J 1 C15 H19 N3 O2 S InChI=1S/C15H19N3O2S/c1-3
    -4-5-8-21(19,20)18-12-6-7
    -14-13(9-12)11(2)15(10-16
    )17-14/h6-7,9,17-18H,3-5,
    8H2,1-2H3;
    YSEFPNYCRCSWGW-UHFFFAOYSA-N    		 CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)
    C; c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=
    O; CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)
    c2c1    		 N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide
    35556 O6K 21 C31 H41 N5 O7 InChI=1S/C31H41N5O7/c1-31
    (2,3)43-30(42)35-22-10-7-
    15-36(29(22)41)24(16-19-1
    1-12-19)27(39)34-23(17-21
    -13-14-32-26(21)38)25(37)
    28(40)33-18-20-8-5-4-6-9-
    20/h4-10,15,19,21,23-25,3
    7H,11-14,16-18H2,1-3H3,(H
    ,32,38)(H,33,40)(H,34,39)
    (H,35,42)/t21-,23-,24-,25
    +/m0/s1;
    FRACPXUHUTXLCX-BELIEFIBSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(
    =O)NC(CC3CCNC3=O)C(C(=O)NCc4ccccc4)O; CC
    (C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O
    )NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN([
    CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)C(=O)NCc4ccccc4)C1=O; CC(C)(C)OC(=O)N
    C1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@@H](O)C(=O)NCc4ccccc4)C1=
    O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    (S,S,S)-13b;
    13b-K;
    ketoamide inhibitor 13b (bound)
    35557 O6L 2 C20 H26 Cl2 N2 O3 InChI=1S/C20H26Cl2N2O3/c2
    1-13-18(25)23-14-15-7-11-
    24(12-8-15)19(26)20(9-1-2
    -10-20)27-17-5-3-16(22)4-
    6-17/h3-6,15H,1-2,7-14H2,
    (H,23,25);
    ZLBLVMWFLKBHSC-UHFFFAOYSA-N    		 c1cc(ccc1OC2(CCCC2)C(=O)N3CCC(CC3)CNC(=O
    )CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCC
    C2)Oc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
    35558 O6M
    CHEMBL4297376
    DB12505
    ZINC000000008704    		 5 C17 H12 N4 O2 S InChI=1S/C17H12N4O2S/c1-1
    1-5-6-15(17-16(11)13(9-19
    )10-20-17)21-24(22,23)14-
    4-2-3-12(7-14)8-18/h2-7,1
    0,20-21H,1H3;
    LWGUASZLXHYWIV-UHFFFAOYSA-N    		 c1(cccc(c1)S(Nc2ccc(C)c3c(cnc23)C#N)(=O)
    =O)C#N; Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=
    O)c3cccc(c3)C#N; Cc1ccc(N[S](=O)(=O)c2cc
    cc(c2)C#N)c3[nH]cc(C#N)c13    		 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
    35559 O6O 7 C21 H19 N O5 InChI=1S/C21H19NO5/c23-17
    -13-20(22-6-8-24-9-7-22)2
    7-21-15(2-1-3-16(17)21)14
    -4-5-18-19(12-14)26-11-10
    -25-18/h1-5,12-13H,6-11H2;
    PZGGPBWCQBEFPX-UHFFFAOYSA-N    		 O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC
    5; c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4cc
    c5c(c4)OCCO5; O=C1C=C(Oc2c(cccc21)c1ccc2
    OCCOc2c1)N1CCOCC1    		 (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one
    35560 O6P
    CHEMBL491571
    DB06211
    ZINC000003922770    		 2 C15 H24 N4 O6 S2 InChI=1S/C15H24N4O6S2/c1-
    6-11-10(7(2)20)14(21)19(1
    1)12(15(22)23)13(6)26-9-3
    -8(17-5-9)4-18-27(16,24)2
    5/h6-11,17-18,20H,3-5H2,1
    -2H3,(H,22,23)(H2,16,24,2
    5)/t6-,7-,8+,9+,10-,11-/m
    1/s1;
    AVAACINZEOAHHE-VFZPANTDSA-N    		 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C
    1=O)C(O)=O)S[C@@H]3CN[C@H](CN[S](N)(=O)=
    O)C3; C2(C(SC1CC(CNS(N)(=O)=O)NC1)=C(C(O
    )=O)N3C2C(C3=O)C(C)O)C; CC1C2C(C(=O)N2C(
    =C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O;
    C[CH](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O
    )=O)S[CH]3CN[CH](CN[S](N)(=O)=O)C3; C[C@
    @H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@
    H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O    		 Doripenem;
    (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-aza bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
    35561 O6Q 1 C9 H8 Cl2 N2 O3 S InChI=1S/C9H8Cl2N2O3S/c10
    -7-2-1-6(3-8(7)11)4-13-5-
    9(14)12-17(13,15)16/h1-3H
    ,4-5H2,(H,12,14);
    YGRAWJOPHDOUHR-UHFFFAOYSA-N    		 Clc1ccc(CN2CC(=O)N[S]2(=O)=O)cc1Cl; c1cc
    (c(cc1CN2CC(=O)NS2(=O)=O)Cl)Cl; O=C1CN(C
    c2ccc(Cl)c(Cl)c2)S(=O)(=O)N1    		 5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
    35562 O6R 1 C20 H16 F N5 O3 InChI=1S/C20H16FN5O3/c1-1
    1-14(18(27)15-9-22-25(2)1
    9(15)28)7-8-16-17(11)20(2
    9)26(24-23-16)10-12-3-5-1
    3(21)6-4-12/h3-9,22H,10H2
    ,1-2H3;
    XLAQKLPXLFFPBL-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O
    )C4=CNN(C4=O)C; CN1NC=C(C1=O)C(=O)c2ccc3
    N=NN(Cc4ccc(F)cc4)C(=O)c3c2C    		 3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
    35563 O6S
    ZINC000017988990    		 8 C24 H19 N3 O5 S InChI=1S/C24H19N3O5S/c28-
    20-13-31-18-9-5-4-8-17(18
    )27(20)11-10-21(29)32-12-
    19-25-23(30)22-16(14-33-2
    4(22)26-19)15-6-2-1-3-7-1
    5/h1-9,14H,10-13H2,(H,25,
    26,30);
    YOFCRYWWKQMPEW-UHFFFAOYSA-N    		 O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5c
    cccc5)c4C(=O)N3; C(CCN2C(COc1ccccc12)=O)
    (=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O; c1
    ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c
    5ccccc5OCC4=O    		 (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
    35564 O6T 4 C29 H37 Fe N7 O6 S InChI=1S/C29H41N7O6S.Fe/c
    1-27(2)22(38)35-28(3,4)24
    (40)31-16-11-10-15(13-17(
    16)32-25(41)29(5,6)36-23(
    27)39)21(37)30-12-8-7-9-1
    9-20-18(14-43-19)33-26(42
    )34-20;/h10-11,13,18-20H,
    7-9,12,14H2,1-6H3,(H7,30,
    31,32,33,34,35,36,37,38,3
    9,40,41,42);/q;+4/p-4/t18
    -,19-,20-;/m0./s1;
    IYJBOKSRDTURER-HBSNOMOYSA-J    		 CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C
    (=O)NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7
    )C(=O)C(N4C1=O)(C)C)(C)C)C; CC1(C)N2C(=O
    )C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(
    C1=O)[Fe@@]234)C(=O)NCCCC[C@@H]6SC[C@@H]
    7NC(=O)N[C@H]67; CC1(C(=O)N2C(C(=O)N3[Fe
    ]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=
    O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C; CC1(C)N2
    C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(cc
    c5N(C1=O)[Fe]234)C(=O)NCCCC[CH]6SC[CH]7N
    C(=O)N[CH]67    		 biotC4-1 cofactor
    35565 O6U
    CHEMBL1770916
    DB12005
    ZINC000038217837    		 1 C27 H41 F2 N5 O InChI=1S/C27H41F2N5O/c1-7
    -8-23(32-20-10-9-18-11-19
    (28)12-22(29)21(18)13-20)
    25(35)33-24-14-34(17-31-2
    4)27(5,6)16-30-15-26(2,3)
    4/h11-12,14,17,20,23,30,3
    2H,7-10,13,15-16H2,1-6H3,
    (H,33,35)/t20-,23-/m0/s1;
    VFCRKLWBYMDAED-REWPJTCUSA-N    		 CCC[CH](N[CH]1CCc2cc(F)cc(F)c2C1)C(=O)Nc
    3cn(cn3)C(C)(C)CNCC(C)(C)C; CCC[C@@H](C(
    =O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C)N[C@H]2C
    Cc3cc(cc(c3C2)F)F; CCCC(C(=O)Nc1cn(cn1)C
    (C)(C)CNCC(C)(C)C)NC2CCc3cc(cc(c3C2)F)F;
    CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O
    )Nc3cn(cn3)C(C)(C)CNCC(C)(C)C    		 Nirogacestat
    35566 O6V
    ZINC000009155420    		 4 C24 H19 N3 O4 S2 InChI=1S/C24H19N3O4S2/c1-
    13(31-19(28)11-18-22(29)2
    5-16-9-5-6-10-17(16)33-18
    )21-26-23(30)20-15(12-32-
    24(20)27-21)14-7-3-2-4-8-
    14/h2-10,12-13,18H,11H2,1
    H3,(H,25,29)(H,26,27,30)/
    t13-,18-/m0/s1;
    KTBNGJHCLCHCKH-UGSOOPFHSA-N    		 C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C3=N
    c4scc(c5ccccc5)c4C(=O)N3; CC(C1=Nc2c(c(c
    s2)c3ccccc3)C(=O)N1)OC(=O)CC4C(=O)Nc5ccc
    cc5S4; C[C@@H](C1=Nc2c(c(cs2)c3ccccc3)C(
    =O)N1)OC(=O)C[C@H]4C(=O)Nc5ccccc5S4; C[C
    H](OC(=O)C[CH]1Sc2ccccc2NC1=O)C3=Nc4scc(
    c5ccccc5)c4C(=O)N3; CC(OC(=O)CC2Sc1ccccc
    1NC2=O)C=3NC(c5c(N=3)scc5c4ccccc4)=O    		 (1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
    35567 O6W 8 C13 H13 F3 N2 O2 S InChI=1S/C13H13F3N2O2S/c1
    4-13(15,16)5-1-7-21(19,20
    )18-12-3-2-11-9-17-6-4-10
    (11)8-12/h2-4,6,8-9,18H,1
    ,5,7H2;
    MPUJMWAAXOTDHM-UHFFFAOYSA-N    		 c1cc2cnccc2cc1NS(=O)(=O)CCCC(F)(F)F; FC(
    F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1    		 4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide
    35568 O6X
    CHEMBL5426360    		 2 C22 H22 F3 N5 O5 InChI=1S/C22H22F3N5O5/c1-
    34-18-10-16-13(11-30(28-1
    6)12-19(31)29-5-7-35-8-6-
    29)9-17(18)27-21(33)15-4-
    2-3-14(26-15)20(32)22(23,
    24)25/h2-4,9-11,20,32H,5-
    8,12H2,1H3,(H,27,33)/t20-
    /m1/s1;
    UZYWWOWQGPMEIC-HXUWFJFHSA-N    		 COc1cc2c(cc1NC(=O)c3cccc(n3)C(C(F)(F)F)O
    )cn(n2)CC(=O)N4CCOCC4; COc1cc2nn(CC(=O)N
    3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[C@@H](O)C
    (F)(F)F; COc1cc2c(cc1NC(=O)c3cccc(n3)[C@
    H](C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4; COc1
    cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(
    n4)[CH](O)C(F)(F)F    		 ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
    35569 O6Y
    CHEMBL4641779    		 2 C20 H20 N2 O3 InChI=1S/C20H20N2O3/c1-15
    -12-19(7-4-17(15)14-21)25
    -18-5-2-16(3-6-18)13-20(2
    3)22-8-10-24-11-9-22/h2-7
    ,12H,8-11,13H2,1H3;
    QOJWBEUMAJACBY-UHFFFAOYSA-N    		 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3;
    c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CC
    OCC3; Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)cc
    c1C#N    		 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile
    35570 O6Z
    CHEMBL5203400    		 2 C11 H15 N3 O2 S InChI=1S/C11H15N3O2S/c1-2
    -3-6-17(15,16)14-10-4-5-1
    1-9(7-10)8-12-13-11/h4-5,
    7-8,14H,2-3,6H2,1H3,(H,12
    ,13);
    OPXDHLZGQKADDC-UHFFFAOYSA-N    		 CCCCS(=O)(=O)Nc1ccc2c(c1)cn[nH]2; CCCC[S
    ](=O)(=O)Nc1ccc2[nH]ncc2c1    		 ~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide
    35571 O71 1 C25 H24 N4 O4 InChI=1S/C25H24N4O4/c1-3-
    20-18(24(26)29-25(27)28-2
    0)9-4-14(2)17-11-19(23-21
    (12-17)32-13-33-23)16-7-5
    -15(6-8-16)10-22(30)31/h5
    -8,11-12,14H,3,10,13H2,1-
    2H3,(H,30,31)(H4,26,27,28
    ,29)/t14-/m1/s1;
    DFNOGZMANMBRCF-CQSZACIVSA-N    		 CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(
    c2)c4ccc(CC(O)=O)cc4; c4(CC)c(C#CC(c1cc3
    c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)
    N)N; CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c
    2)OCO3)c4ccc(cc4)CC(=O)O; CCc1c(c(nc(n1)
    N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(c
    c4)CC(=O)O; CCc1nc(N)nc(N)c1C#C[CH](C)c2
    cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4    		 (4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid
    35572 O72
    ZINC000000154302    		 2 C8 H7 N3 InChI=1S/C8H7N3/c9-8-7-6(
    3-5-11-8)2-1-4-10-7/h1-5H
    ,(H2,9,11);
    LRKLTZGZHDEBME-UHFFFAOYSA-N    		 Nc1nccc2cccnc12; c1cc2ccnc(c2nc1)N 1,7-naphthyridin-8-amine
    35573 O73
    ZINC000100601349    		 4 C21 H24 N4 O5 InChI=1S/C21H24N4O5/c1-13
    -16(12-30-15-7-5-14(6-8-1
    5)25(28)29)19-20(24(13)2)
    18(26)11-17(21(19)27)23-1
    0-4-3-9-22/h5-8,11,23H,3-
    4,9-10,12,22H2,1-2H3;
    VZTIVOFFCAESGN-UHFFFAOYSA-N    		 Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O
    )C(=CC(=O)c13)NCCCCN; Cc1c(c2c(n1C)C(=O)
    C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]
    ; [O-][N+](=O)c3ccc(OCc1c(n(c2c1C(=O)C(=
    CC2=O)NCCCCN)C)C)cc3    		 5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione
    35574 O74 4 C20 H14 Cl N3 O InChI=1S/C20H14ClN3O/c21-
    15-9-3-5-11-17(15)23-19-1
    3-7-1-4-10-16(13)22-20(24
    -19)14-8-2-6-12-18(14)25/
    h1-12,22H,(H,23,24)/b20-1
    4-;
    XRYKEDVLEAYCKO-ZHZULCJRSA-N    		 c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc
    4ccccc4Cl; Clc1ccccc1NC4=N\C(=C2\C=CC=CC
    2=O)Nc3ccccc34; Clc1ccccc1NC2=NC(Nc3cccc
    c23)=C4C=CC=CC4=O; Clc1ccccc1NC2=N\C(Nc3
    ccccc23)=C4/C=CC=CC4=O; c1ccc2c(c1)C(=NC
    (=C3C=CC=CC3=O)N2)Nc4ccccc4Cl    		 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
    35575 O75
    CHEMBL1234898
    ZINC000058660795    		 1 C27 H28 F3 N5 O InChI=1S/C27H28F3N5O/c1-4
    -8-23-16-24(33-25(17-31)3
    2-23)20-13-21(15-22(14-20
    )27(28,29)30)26(36)35(12-
    11-34(2)3)18-19-9-6-5-7-1
    0-19/h5-7,9-10,13-16H,4,8
    ,11-12,18H2,1-3H3;
    AGGVJWZHDDIPAU-UHFFFAOYSA-N    		 CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(
    =O)N(CCN(C)C)Cc3ccccc3; N#Cc3nc(c2cc(C(=
    O)N(Cc1ccccc1)CCN(C)C)cc(c2)C(F)(F)F)cc(
    n3)CCC    		 N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
    35576 O76 1 C23 H20 N4 O5 InChI=1S/C23H20N4O5/c1-4-
    32-23(31)20-25-17-11-10-1
    5(19(28)16-12-24-26(3)21(
    16)29)13(2)18(17)22(30)27
    (20)14-8-6-5-7-9-14/h5-12
    ,24H,4H2,1-3H3;
    OYVHCUSIQQVQNU-UHFFFAOYSA-N    		 CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)
    C(=O)C4=CNN(C4=O)C; CCOC(=O)C1=Nc2ccc(c(
    C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O    		 ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate
    35577 O77 2 C10 H16 N4 O4 InChI=1S/C10H16N4O4/c11-7
    (9(15)16)1-2-13-8(10(17)1
    8)3-6-4-12-5-14-6/h4-5,7-
    8,13H,1-3,11H2,(H,12,14)(
    H,15,16)(H,17,18)/t7-,8-/
    m0/s1;
    PQUPEWJRDBYFHU-YUMQZZPRSA-N    		 N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O;
    C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O; c1c([
    nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N; c1c([nH]
    cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N; N
    [C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)
    =O    		 N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
    35578 O78 3 C7 H9 N O2 InChI=1S/C7H9NO2/c8-6-3-1
    -2-5(4-6)7(9)10/h4,8H,1-3
    H2,(H,9,10)/b8-6-;
    QYQCRKOROWCYTP-VURMDHGXSA-N    		 [H]/N=C\1/CCCC(=C1)C(=O)O; C1CC(=CC(=N)C
    1)C(=O)O; OC(=O)C1=CC(=N)CCC1; C1C\C(=N)
    C=C(C1)C(=O)O    		 (3Z)-3-iminocyclohex-1-ene-1-carboxylic acid
    35579 O7A
    ZINC000013352720    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-3(7)
    4(6-2)5(8)9/h3-4,6-7H,1-2
    H3,(H,8,9)/t3-,4-/m0/s1;
    CCAIIPMIAFGKSI-IMJSIDKUSA-N    		 CC(C(C(=O)O)NC)O; C[C@@H]([C@@H](C(=O)O)
    NC)O; CN[C@@H]([C@H](C)O)C(O)=O; CNC(C(=
    O)O)C(O)C; CN[CH]([CH](C)O)C(O)=O    		 N-methyl-L-allothreonine
    35580 O7B
    CHEMBL1189679
    DB00377
    ZINC000003795819    		 20 C19 H24 N2 O InChI=1S/C19H24N2O/c22-19
    -16-6-2-4-14-3-1-5-15(18(
    14)16)11-21(19)17-12-20-9
    -7-13(17)8-10-20/h2,4,6,1
    3,15,17H,1,3,5,7-12H2/t15
    -,17-/m1/s1;
    CPZBLNMUGSZIPR-NVXWUHKLSA-N    		 c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN
    5CCC4CC5; O=C1N(C[C@H]2CCCc3cccc1c23)[C@
    @H]4CN5CCC4CC5; O=C1N(C[CH]2CCCc3cccc1c2
    3)[CH]4CN5CCC4CC5; c1cc2c3c(c1)C(=O)N(CC
    3CCC2)C4CN5CCC4CC5    		 (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one;
    Palonosetron;
    Aloxi
    35581 O7C 1 C23 H22 N2 O4 InChI=1S/C23H22N2O4/c1-14
    -16(22(28)20-18(26)9-6-10
    -19(20)27)11-12-17-21(14)
    25(23(29)24(17)2)13-15-7-
    4-3-5-8-15/h3-5,7-8,11-12
    ,26H,6,9-10,13H2,1-2H3;
    BLDJZCZVJMSDIC-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccccc2)c3c(C)c(ccc13)C(=O)C
    4=C(O)CCCC4=O; Cc1c(ccc2c1N(C(=O)N2C)Cc3
    ccccc3)C(=O)C4=C(CCCC4=O)O    		 1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)benzimidazol-2-one
    35582 O7D 0 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-14
    -10(13(16)17)6-8-7-15-9-4
    -3-5-11(18-2)12(8)9/h3-5,
    7,10,14-15H,6H2,1-2H3,(H,
    16,17)/t10-/m0/s1;
    JOAGQVMOKFVKHN-JTQLQIEISA-N    		 CNC(Cc1c[nH]c2c1c(ccc2)OC)C(=O)O; CN[C@@
    H](Cc1c[nH]c2c1c(ccc2)OC)C(=O)O; CN[C@@H
    ](Cc1c[nH]c2cccc(OC)c12)C(O)=O; CNC(Cc1c
    nc2cccc(c12)OC)C(=O)O; CN[CH](Cc1c[nH]c2
    cccc(OC)c12)C(O)=O    		 4-methoxy-N-methyl-L-tryptophan
    35583 O7E
    ZINC000098209257    		 2 C12 H17 N2 O11 P InChI=1S/C12H17N2O11P/c1-
    2-23-11(18)5-3-7(15)13-12
    (19)14(5)10-9(17)8(16)6(2
    5-10)4-24-26(20,21)22/h3,
    6,8-10,16-17H,2,4H2,1H3,(
    H,13,15,19)(H2,20,21,22)/
    t6-,8-,9-,10-/m1/s1;
    DZWXMWNQARNSMH-PEBGCTIMSA-N    		 CCOC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(
    =O)(O)O)O)O; CCOC(=O)C1=CC(=O)NC(=O)N1[C
    H]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; CC
    OC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2O; CCOC(=O)C1=
    CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O; O=C(OCC)C=1N(C(=O)NC
    (=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O    		 6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
    35584 O7F
    CHEMBL5427010    		 8 C16 H19 N3 O6 S2 InChI=1S/C16H19N3O6S2/c17
    -12-2-1-3-13(10-12)26(22,
    23)18-6-8-19(9-7-18)27(24
    ,25)14-4-5-15(20)16(21)11
    -14/h1-5,10-11,20-21H,6-9
    ,17H2;
    QVDPVEUJCVOZAG-UHFFFAOYSA-N    		 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(
    =O)c3ccc(O)c(O)c3; O=S(=O)(c1cc(O)c(O)cc
    1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1; c1cc(c
    c(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c
    (c3)O)O)N    		 4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
    35585 O7G
    ZINC000000402067    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    6(7(9)10)8(3)4/h5-6H,1-4H
    3,(H,9,10)/t6-/m0/s1;
    APGLTERDKORUHK-LURJTMIESA-N    		 CC(C)[C@H](N(C)C)C(O)=O; CC(C)C(C(=O)O)N
    (C)C; CC(C)[CH](N(C)C)C(O)=O; CC(C)[C@@H
    ](C(=O)O)N(C)C; N(C)(C)C(C(=O)O)C(C)C    		 N,N-dimethyl-L-valine
    35586 O7I
    CHEMBL5426746    		 1 C22 H22 N2 O3 InChI=1S/C22H22N2O3/c1-2-
    27-16-8-10-18-20(12-16)23
    -13-24-21(18)15-7-9-17(22
    (25)26)19(11-15)14-5-3-4-
    6-14/h7-14H,2-6H2,1H3,(H,
    25,26);
    LIZGTJPPOJGDHW-UHFFFAOYSA-N    		 CCOc1ccc2c(c1)ncnc2c3ccc(c(c3)C4CCCC4)C(
    =O)O; CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(
    c3)C4CCCC4; O=C(O)c1ccc(cc1C1CCCC1)c1ncn
    c2cc(ccc21)OCC    		 (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
    35587 O7J 2 C15 H22 N4 O8 InChI=1S/C15H22N4O8/c20-1
    2(21)2-1-9(13(22)23)19-10
    (14(24)25)3-4-17-11(15(26
    )27)5-8-6-16-7-18-8/h6-7,
    9-11,17,19H,1-5H2,(H,16,1
    8)(H,20,21)(H,22,23)(H,24
    ,25)(H,26,27)/t9-,10-,11-
    /m0/s1;
    RLSXUJSGKUUKFH-DCAQKATOSA-N    		 OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C
    (O)=O)C(O)=O)C(O)=O; OC(C(CCNC(C(O)=O)Cc
    1cncn1)NC(CCC(O)=O)C(O)=O)=O; OC(=O)CC[C
    @H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O
    )C(O)=O)C(O)=O; c1c([nH]cn1)C[C@@H](C(=O
    )O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=
    O)O; c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N
    C(CCC(=O)O)C(=O)O    		 N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
    35588 O7K 1 C25 H23 Cl F2 N4 O3 InChI=1S/C25H23ClF2N4O3/c
    1-4-19(34)31-11-17-25(35)
    30(3)16-9-29-23-13(24(16)
    32(17)10-12(31)2)8-14(26)
    20(22(23)28)21-15(27)6-5-
    7-18(21)33/h5-9,12,17,33H
    ,4,10-11H2,1-3H3/t12-,17-
    /m1/s1;
    PJYYTOVRCBFDTN-SJKOYZFVSA-N    		 CCC(=O)N1CC2C(=O)N(c3cnc4c(c3N2CC1C)cc(c
    (c4F)c5c(cccc5F)O)Cl)C; CCC(=O)N1C[C@H]2
    N(C[C@H]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O
    )cccc5F)N(C)C2=O; CCC(=O)N1C[C@@H]2C(=O)
    N(c3cnc4c(c3N2C[C@H]1C)cc(c(c4F)c5c(cccc
    5F)O)Cl)C; CCC(=O)N1C[CH]2N(C[CH]1C)c3c(
    cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=
    O    		 pyrazinoquinolinone;
    (2R,4aR)-3-acryloyl-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6H)-one.
    35589 O7L
    CHEMBL1650234
    ZINC000000128854    		 2 C7 H5 N O S InChI=1S/C7H5NOS/c1-5(9)7
    -3-2-6(4-8)10-7/h2-3H,1H3;
    VSHPLUBHIUFLES-UHFFFAOYSA-N    		 CC(=O)c1ccc(s1)C#N; CC(=O)c1sc(cc1)C#N 5-ethanoylthiophene-2-carbonitrile
    35590 O7M
    ZINC000098209258    		 2 C11 H15 N2 O11 P InChI=1S/C11H15N2O11P/c1-
    22-10(17)4-2-6(14)12-11(1
    8)13(4)9-8(16)7(15)5(24-9
    )3-23-25(19,20)21/h2,5,7-
    9,15-16H,3H2,1H3,(H,12,14
    ,18)(H2,19,20,21)/t5-,7-,
    8-,9-/m1/s1;
    VOHILSGGFMXAFJ-ZOQUXTDFSA-N    		 COC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=
    O)(O)O)O)O; COC(=O)C1=CC(=O)NC(=O)N1[C@@
    H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
    ; O=C(OC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2
    O)COP(=O)(O)O; COC(=O)C1=CC(=O)NC(=O)N1[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
    O)O; COC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](
    CO[P](O)(O)=O)[CH](O)[CH]2O    		 6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate)
    35591 O7N 2 C30 H50 N10 O5 InChI=1S/C30H50N10O5/c31-
    13-4-1-10-22-27(43)35-15-
    6-3-12-23(40-30(33)34)28(
    44)37-19-26(42)36-18-21-9
    -7-8-20(16-21)17-25(41)38
    -24(29(45)39-22)11-2-5-14
    -32/h7-9,16,22-24H,1-6,10
    -15,17-19,31-32H2,(H,35,4
    3)(H,36,42)(H,37,44)(H,38
    ,41)(H,39,45)(H4,33,34,40
    )/t22-,23+,24-/m0/s1;
    MJPHQBODCHXACB-VXNXHJTFSA-N    		 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(N
    C(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N; [H]
    /N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)
    [C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)CC
    CCN)CCCCN; NCCCC[CH]1NC(=O)Cc2cccc(CNC(=
    O)CNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O
    )NC(N)=N)c2; NCCCC[C@@H]1NC(=O)Cc2cccc(C
    NC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCC
    N)NC1=O)NC(N)=N)c2    		 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    35592 O7O
    CHEMBL4575123    		 2 C16 H16 Cl N3 O2 S InChI=1S/C16H16ClN3O2S/c1
    7-13-8-14(20-16(19-13)23-
    9-15(21)22)18-12-7-3-5-10
    -4-1-2-6-11(10)12/h3,5,7-
    8H,1-2,4,6,9H2,(H,21,22)(
    H,18,19,20);
    BPCUCWYWVVQEIW-UHFFFAOYSA-N    		 c1cc2c(c(c1)Nc3cc(nc(n3)SCC(=O)O)Cl)CCCC
    2; OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1    		 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
    35593 O7P
    CHEMBL4633160    		 2 C21 H21 N3 O3 InChI=1S/C21H21N3O3/c1-15
    -11-19(8-5-17(15)13-22)27
    -18-6-3-16(4-7-18)12-20(2
    5)24-10-9-23(2)21(26)14-2
    4/h3-8,11H,9-10,12,14H2,1
    -2H3;
    WFOOODRZHBDNTB-UHFFFAOYSA-N    		 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=
    O)C3)C; Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N
    (C)CC2)=O)=O)cc3; CN1CCN(CC1=O)C(=O)Cc2c
    cc(Oc3ccc(C#N)c(C)c3)cc2    		 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
    35594 O7Q 3 C30 H39 Fe N7 O6 S InChI=1S/C30H43N7O6S.Fe/c
    1-28(2)23(39)36-29(3,4)25
    (41)32-17-12-11-16(14-18(
    17)33-26(42)30(5,6)37-24(
    28)40)22(38)31-13-9-7-8-1
    0-20-21-19(15-44-20)34-27
    (43)35-21;/h11-12,14,19-2
    1H,7-10,13,15H2,1-6H3,(H7
    ,31,32,33,34,35,36,37,38,
    39,40,41,42,43);/q;+4/p-4
    /t19-,20-,21-;/m0./s1;
    IGNFDZJXHVAJJQ-OCIDDWSYSA-J    		 CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C
    (=O)NCCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N
    7)C(=O)C(N4C1=O)(C)C)(C)C)C; CC1(C(=O)N2
    C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCCC
    6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)
    C)C; CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C
    (=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCC
    C[CH]6SC[CH]7NC(=O)N[CH]67; CC1(C)N2C(=O
    )C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(
    C1=O)[Fe]234)C(=O)NCCCCC[C@@H]6SC[C@@H]7
    NC(=O)N[C@H]67    		 biotC5-1 cofactor
    35595 O7R
    ZINC000004027271    		 2 C10 H10 O2 InChI=1S/C10H10O2/c1-7(11
    )8-2-3-10-9(6-8)4-5-12-10
    /h2-3,6H,4-5H2,1H3;
    MMVUJVASBDVNGJ-UHFFFAOYSA-N    		 CC(=O)c1ccc2OCCc2c1; CC(=O)c1ccc2c(c1)CC
    O2    		 1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
    35596 O7S 10 C30 H40 F N3 O6 InChI=1S/C30H40FN3O6/c1-5
    -8-21-11-12-26(36)32-13-6
    -9-20(4)15-23(35)16-22(31
    )17-27-33-24(18-39-27)29(
    37)34-14-7-10-25(34)30(38
    )40-28(21)19(2)3/h5-6,9,1
    1-12,15,18-19,21-23,25,28
    ,35H,1,7-8,10,13-14,16-17
    H2,2-4H3,(H,32,36)/b9-6+,
    12-11+,20-15+/t21-,22-,23
    -,25-,28-/m1/s1;
    GWIAEMBAGQHJHW-CLECSTCYSA-N    		 C/C/1=C\[C@H](C[C@H](Cc2nc(co2)C(=O)N3CC
    C[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC
    \C=C1)CC=C)C(C)C)F)O; CC(C)[C@H]1OC(=O)[
    C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/
    C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3; CC
    (C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH]
    (F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)
    n3; C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C
    =CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O
    ; CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)O
    C(C(C=CC(=O)NCC=C1)CC=C)C(C)C)F)O    		 (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
    35597 O7T
    CHEMBL3286929
    ZINC000102240258    		 1 C40 H37 N5 O InChI=1S/C40H37N5O/c1-3-1
    1-29(12-4-1)27-44-36-17-9
    -7-15-34(36)42-39(44)32-1
    9-21-33(22-20-32)46-28-38
    (30-23-25-41-26-24-30)45-
    37-18-10-8-16-35(37)43-40
    (45)31-13-5-2-6-14-31/h1-
    22,30,38,41H,23-28H2/t38-
    /m1/s1;
    LTZKEDSUXKTTTC-KXQOOQHDSA-N    		 c1ccc(cc1)Cn2c3ccccc3nc2c4ccc(cc4)OCC(C5
    CCNCC5)n6c7ccccc7nc6c8ccccc8; C1CC(CCN1)
    [CH](COc2ccc(cc2)c3nc4ccccc4n3Cc5ccccc5)
    n6c7ccccc7nc6c8ccccc8; c1ccc(cc1)Cn2c3cc
    ccc3nc2c4ccc(cc4)OC[C@H](C5CCNCC5)n6c7cc
    ccc7nc6c8ccccc8; C1CC(CCN1)[C@@H](COc2cc
    c(cc2)c3nc4ccccc4n3Cc5ccccc5)n6c7ccccc7n
    c6c8ccccc8    		 deltarasin;
    2-phenyl-1-[(1~{S})-2-[4-[1-(phenylmethyl)benzimidazol-2-yl]phenoxy]-1-piperidin-4-yl-ethyl]benzimidazole
    35598 O7U
    ZINC000006158059    		 7 C3 H6 N3 O2 P InChI=1S/C3H6N3O2P/c4-9(8
    )2-1-5-3(7)6-9/h1-2H,(H4,
    4,5,6,7,8)/t9-/m1/s1;
    GGLLBAYBJJLFCT-SECBINFHSA-N    		 N[P@@]1(=O)NC(=O)NC=C1; C1=C[P@](=O)(NC(
    =O)N1)N; N[P]1(=O)NC(=O)NC=C1; C1=CP(=O)
    (NC(=O)N1)N; O=C1NC=CP(=O)(N)N1    		 (2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide
    35599 O7V 7 C38 H44 F N5 O8 InChI=1S/C38H44FN5O8/c1-2
    3-8-6-14-40-33(46)13-12-2
    4(2)35(25(3)21-51-38(49)4
    3-32-17-26-9-4-5-10-27(26
    )20-41-32)52-37(48)31-11-
    7-15-44(31)36(47)30-22-50
    -34(42-30)19-28(39)18-29(
    45)16-23/h4-6,8-10,12-13,
    16-17,20,22,24-25,28-29,3
    1,35,45H,7,11,14-15,18-19
    ,21H2,1-3H3,(H,40,46)(H,4
    1,43,49)/b8-6+,13-12+,23-
    16+/t24-,25-,28-,29-,31-,
    35+/m1/s1;
    BDEXJNNFQAFGAE-IPFDKBLQSA-N    		 C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=
    O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H](
    O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5; CC
    1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O)N3
    CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4)
    F)O)C; C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]
    3OC(=O)[CH]4CCCN4C(=O)c5coc(C[CH](F)C[CH
    ](O)C=C(C)C=CCNC(=O)C=C[CH]3C)n5; C2(=CC
    (O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC(NCC=C2
    )=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O)=O)CC
    C5)=O)F)C; C[C@@H]1/C=C/C(=O)NC/C=C/C(=C
    /[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H]
    3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc
    5cn4)F)O)/C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    35600 O7W
    CHEMBL5593443    		 1 C25 H28 N4 O2 InChI=1S/C25H28N4O2/c1-3-
    18-8-10-19(11-9-18)17-29(
    2)25(30)15-14-24-28-27-23
    (31-24)13-12-20-16-26-22-
    7-5-4-6-21(20)22/h4-11,16
    ,26H,3,12-15,17H2,1-2H3;
    MYWFVOHKFIFWPL-UHFFFAOYSA-N    		 CCc1ccc(CN(C)C(=O)CCc2oc(CCc3c[nH]c4cccc
    c34)nn2)cc1; CCc1ccc(cc1)CN(C)C(=O)CCc2n
    nc(o2)CCc3c[nH]c4c3cccc4    		 ~{N}-[(4-ethylphenyl)methyl]-3-[5-[2-(1~{H}-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]-~{N}-methyl-propanamide
    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).