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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    43201
    XN6    		 1 C20 H21 F N4 O2 InChI=1S/C20H21FN4O2/c1-1
    0(2)13-4-3-5-14-16(18(19(
    26)27)25-17(13)14)11-6-7-
    12(15(21)8-11)9-24-20(22)
    23/h3-8,10,25H,9H2,1-2H3,
    (H,26,27)(H4,22,23,24);
    SRELBQAISIRQJL-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N
    )=N)c(F)c3; [H]/N=C(\N)/NCc1ccc(cc1F)c2c
    3cccc(c3[nH]c2C(=O)O)C(C)C; CC(C)c1cccc2
    c1[nH]c(c2c3ccc(c(c3)F)CNC(=N)N)C(=O)O    		 3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    43202
    XN7    		 2 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c9-3-1
    -7-5-6(11)8-2-4-10/h7,9-1
    0H,1-5H2,(H,8,11);
    IXMVWXRQTPARRA-UHFFFAOYSA-N    		 OCCNCC(=O)NCCO; C(CO)NCC(=O)NCCO; C(CNCC
    (NCCO)=O)O    		 N,N~2~-bis(2-hydroxyethyl)glycinamide
    43203
    XN8    		 1 C29 H32 O13 InChI=1S/C29H32O13/c1-10-
    24(35)29(3,38)25(39-4)27(
    41-10)42-15-9-28(2,37)20(
    26(36)40-5)11-8-12-17(22(
    33)16(11)15)23(34)19-14(3
    1)7-6-13(30)18(19)21(12)3
    2/h6-8,10,15,20,24-25,27,
    30-31,33,35,37-38H,9H2,1-
    5H3/t10-,15-,20-,24-,25-,
    27-,28-,29+/m0/s1;
    JMZPXXMAMHNKHM-WOAFMFBISA-N    		 CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)
    c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)
    O)O; C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1
    )O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c
    5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O
    )O; CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)
    O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c
    5c(O)ccc(O)c5C(=O)c4c(O)c23; CO[C@H]1[C@
    @H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2
    C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c(O
    )ccc(O)c5C(=O)c4c(O)c23    		 3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
    43204
    XN9    		 4 C14 H12 F N5 O InChI=1S/C14H12FN5O/c15-1
    0-4-3-9(12(21)6-10)7-17-1
    3-11(2-1-5-16-13)14-18-8-
    19-20-14/h1-6,8,21H,7H2,(
    H,16,17)(H,18,19,20);
    QRRUXNVQGIXBIR-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3; Fc
    1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1; Oc1cc(
    F)ccc1CNc2ncccc2c3[nH]cnn3    		 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    43205
    XNA
    CHEMBL2017209
    ZINC000084633292    		 2 C21 H26 N8 InChI=1S/C21H26N8/c1-14-4
    -2-3-5-16(14)26-20-17-18(
    19(25-13-24-17)23-12-15-6
    -7-15)27-21(28-20)29-10-8
    -22-9-11-29/h2-5,13,15,22
    H,6-12H2,1H3,(H,23,24,25)
    (H,26,27,28);
    YOLJYZUKAHEMMW-UHFFFAOYSA-N    		 n3c(Nc1ccccc1C)c5ncnc(NCC2CC2)c5nc3N4CCN
    CC4; Cc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)
    N5CCNCC5; Cc1ccccc1Nc2c3c(c(ncn3)NCC4CC4
    )nc(n2)N5CCNCC5    		 N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
    43206
    XNB
    CHEMBL2017214
    ZINC000072316202    		 2 C21 H26 N8 S InChI=1S/C21H26N8S/c1-30-
    16-5-3-2-4-15(16)26-20-17
    -18(19(25-13-24-17)23-12-
    14-6-7-14)27-21(28-20)29-
    10-8-22-9-11-29/h2-5,13-1
    4,22H,6-12H2,1H3,(H,23,24
    ,25)(H,26,27,28);
    HFLMLZKGLUEWBU-UHFFFAOYSA-N    		 CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC
    NCC5; n3c(Nc1ccccc1SC)c5ncnc(NCC2CC2)c5n
    c3N4CCNCC4; CSc1ccccc1Nc2c3c(c(ncn3)NCC4
    CC4)nc(n2)N5CCNCC5    		 N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
    43207
    XNC
    CHEMBL499826
    ZINC000044307926    		 2 C34 H32 F N3 O5 S InChI=1S/C34H32FN3O5S/c1-
    21-9-7-12-26(36-21)33(40)
    38-28-13-8-14-29(39)30(28
    )37-27-18-34(2,3)20-44(41
    ,42)32(27)31(38)24-16-15-
    23(17-25(24)35)43-19-22-1
    0-5-4-6-11-22/h4-17,31,37
    ,39H,18-20H2,1-3H3/t31-/m
    0/s1;
    CLEOWFBQYYBWRR-HKBQPEDESA-N    		 Cc1cccc(n1)C(=O)N2[CH](c3ccc(OCc4ccccc4)
    cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)ccc
    c26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C(C2
    c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C)
    C)O; Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)
    cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)
    C; Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4cc
    ccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(
    O)cccc26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4
    =C([C@@H]2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O
    )CC(C4)(C)C)O    		 (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
    43208
    XND
    CHEMBL466269
    DB08747
    ZINC000040395712    		 2 C23 H22 Cl2 N2 O3 InChI=1S/C23H22Cl2N2O3/c1
    -12(28)27-17-5-4-6-18(29)
    21(17)26-16-10-23(2,3)11-
    19(30)20(16)22(27)14-8-7-
    13(24)9-15(14)25/h4-9,22,
    26,29H,10-11H2,1-3H3/t22-
    /m0/s1;
    JJTPPGUNMJMPLY-QFIPXVFZSA-N    		 CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)Cl)
    C(=O)CC(C3)(C)C)O; CC(=O)N1[CH](c2ccc(Cl
    )cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14;
    CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C
    )(C)CC3=O)Nc4c(O)cccc14; CC(=O)N1c2cccc(
    c2NC3=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)CC(C3
    )(C)C)O; Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(ccc
    c2O)N3C(=O)C)CC(CC4=O)(C)C    		 (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    43209
    XNE    		 1 C29 H30 N4 O5 InChI=1S/C29H30N4O5/c1-18
    (38-29(36)20-7-5-19(15-30
    )6-8-20)23-3-2-4-24-25(27
    (28(34)35)32-26(23)24)21-
    9-10-22(31-16-21)17-33-11
    -13-37-14-12-33/h2-10,16,
    18,32H,11-15,17,30H2,1H3,
    (H,34,35)/t18-/m0/s1;
    GGOSPUPUTKUIJH-SFHVURJKSA-N    		 C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c
    (C(O)=O)c3c4ccc(CN5CCOCC5)nc4; CC(c1cccc
    2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC
    (=O)c5ccc(cc5)CN; C[C@@H](c1cccc2c1[nH]c
    (c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5cc
    c(cc5)CN; C[CH](OC(=O)c1ccc(CN)cc1)c2ccc
    c3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4    		 7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    43210
    XNF    		 1 C24 H32 N4 O10 P2 S2 InChI=1S/C24H32N4O10P2S2/
    c1-35-39(29,36-2)23(27-19
    -9-13-21(14-10-19)41(25,3
    1)32)17-5-7-18(8-6-17)24(
    40(30,37-3)38-4)28-20-11-
    15-22(16-12-20)42(26,33)3
    4/h5-16,23-24,27-28H,1-4H
    3,(H2,25,31,32)(H2,26,33,
    34)/t23-,24+;
    WAFYATGDBDLIRD-PSWAGMNNSA-N    		 CO[P](=O)(OC)[C@H](Nc1ccc(cc1)[S](N)(=O)
    =O)c2ccc(cc2)[C@@H](Nc3ccc(cc3)[S](N)(=O
    )=O)[P](=O)(OC)OC; COP(=O)(C(c1ccc(cc1)C
    (Nc2ccc(cc2)S(=O)(=O)N)P(=O)(OC)OC)Nc3cc
    c(cc3)S(=O)(=O)N)OC; COP(=O)([C@@H](c1cc
    c(cc1)[C@@H](Nc2ccc(cc2)S(=O)(=O)N)P(=O)
    (OC)OC)Nc3ccc(cc3)S(=O)(=O)N)OC; CO[P](=
    O)(OC)[CH](Nc1ccc(cc1)[S](N)(=O)=O)c2ccc
    (cc2)[CH](Nc3ccc(cc3)[S](N)(=O)=O)[P](=O
    )(OC)OC    		 4-[[(~{S})-dimethoxyphosphoryl-[4-[(~{S})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide
    43211
    XNG    		 1 C14 H27 N O3 InChI=1S/C14H27NO3/c1-2-3
    -4-5-6-7-8-10-13(16)15-12
    -9-11-14(17)18/h2-12H2,1H
    3,(H,15,16)(H,17,18);
    BARYBGIAWGGBOE-UHFFFAOYSA-N    		 CCCCCCCCCC(=O)NCCCC(O)=O; CCCCCCCCCC(=O)
    NCCCC(=O)O; C(CCC(=O)O)NC(CCCCCCCCC)=O    		 4-(decanoylamino)butanoic acid
    43212
    XNH
    CHEMBL4078100
    DB17018
    ZINC000575441177    		 2 C25 H33 N7 O3 InChI=1S/C25H33N7O3/c1-18
    -24(33)29(2)14-15-30(18)1
    6-17-35-21-6-4-19(5-7-21)
    20-10-12-31(13-11-20)23-9
    -8-22-26-27-25(34-3)32(22
    )28-23/h4-9,18,20H,10-17H
    2,1-3H3/t18-/m1/s1;
    RSMYFSPOTCDHHJ-GOSISDBHSA-N    		 C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12)
    N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)
    cc4; CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12)
    N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)c
    c4    		 (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
    43213
    XNI
    CHEMBL512956
    ZINC000040395129    		 2 C30 H29 Cl N2 O3 InChI=1S/C30H29ClN2O3/c1-
    19(34)33-25-12-8-7-11-23(
    25)32-24-16-30(2,3)17-26(
    35)28(24)29(33)21-13-14-2
    7(22(31)15-21)36-18-20-9-
    5-4-6-10-20/h4-15,29,32H,
    16-18H2,1-3H3/t29-/m0/s1;
    KYABFOTZZRQAMR-LJAQVGFWSA-N    		 Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3
    N4C(=O)C)CC(CC5=O)(C)C; CC(=O)N1c2ccccc2
    NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC
    (C3)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc3)
    c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15; C
    C(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)C
    l)OCc5ccccc5)C(=O)CC(C3)(C)C; CC(=O)N1[C
    @@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)
    (C)CC4=O)Nc5ccccc15    		 (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    43214
    XNJ    		 2 C27 H28 N6 O S InChI=1S/C27H28N6OS/c1-19
    -4-9-23(15-24(19)31-27-32
    -25(18-35-27)22-3-2-10-29
    -16-22)30-26(34)21-7-5-20
    (6-8-21)17-33-13-11-28-12
    -14-33/h2-10,15-16,18,28H
    ,11-14,17H2,1H3,(H,30,34)
    (H,31,32);
    LBWSNUMFQJZFGI-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4s
    cc(n4)c5cccnc5; C1N(CCNC1)Cc2ccc(cc2)C(=
    O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5; Cc1c
    cc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4
    )CN5CCNCC5    		 N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide;
    demethylated masitinib
    43215
    XNK    		 4 C14 H11 F N4 O2 InChI=1S/C14H11FN4O2/c15-
    10-4-3-9(12(20)6-10)7-17-
    13-11(2-1-5-16-13)14-18-8
    -21-19-14/h1-6,8,20H,7H2,
    (H,16,17);
    PKBBIWJHJGYQOB-UHFFFAOYSA-N    		 Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1; Oc1cc(F
    )ccc1CNc2ncccc2c3nocn3; c1cc(c(nc1)NCc2c
    cc(cc2O)F)c3ncon3    		 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    43216
    XNL
    ZINC000096319855    		 2 C19 H22 N2 O InChI=1S/C19H22N2O/c22-19
    (14-6-2-1-3-7-14)13-21-17
    -9-5-4-8-15(17)16-10-11-2
    0-12-18(16)21/h4-5,8-12,1
    4,19,22H,1-3,6-7,13H2/t19
    -/m0/s1;
    MMCCSFCZNUXGJD-IBGZPJMESA-N    		 O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4; O
    [CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4; c1cc
    c2c(c1)c3ccncc3n2CC(C4CCCCC4)O; c1ccc2c(
    c1)c3ccncc3n2C[C@@H](C4CCCCC4)O    		 (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
    43217
    XNM
    ZINC000066165976    		 1 C23 H24 Cl N5 O2 InChI=1S/C23H24ClN5O2/c24
    -19-5-1-17(2-6-19)21-9-10
    -25-23(27-21)26-20-7-3-18
    (4-8-20)22(31)29-13-11-28
    (12-14-29)15-16-30/h1-10,
    30H,11-16H2,(H,25,26,27);
    HMSMXFYWPQNMCE-UHFFFAOYSA-N    		 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN
    (CC4)CCO)Cl; OCCN1CCN(CC1)C(=O)c2ccc(Nc3
    nccc(n3)c4ccc(Cl)cc4)cc2; Clc1ccc(cc1)c2
    nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4    		 (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
    43218
    XNN
    CHEMBL2017253
    ZINC000084596502    		 2 C22 H26 N8 S InChI=1S/C22H26N8S/c1-31-
    16-5-3-2-4-15(16)27-20-17
    -18(19(26-13-25-17)24-8-1
    4-6-7-14)28-21(29-20)30-1
    1-22(12-30)9-23-10-22/h2-
    5,13-14,23H,6-12H2,1H3,(H
    ,24,25,26)(H,27,28,29);
    HWRXWXISYHCNJM-UHFFFAOYSA-N    		 CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5
    CC6(C5)CNC6; n2c(nc1c(ncnc1c2Nc3ccccc3SC
    )NCC4CC4)N6CC5(CNC5)C6; CSc1ccccc1Nc2nc(
    nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5    		 N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
    43219
    XNO
    CHEMBL21536
    DB15357
    ZINC000001532358    		 2 C14 H23 N3 O S InChI=1S/C14H23N3OS/c1-3-
    4-5-6-10-18-14-13(15-19-1
    6-14)12-8-7-9-17(2)11-12/
    h8H,3-7,9-11H2,1-2H3;
    JOLJIIDDOBNFHW-UHFFFAOYSA-N    		 CCCCCCOc1c(nsn1)C2=CCCN(C2)C; CN1CCC=C(C
    1)c1nsnc1OCCCCCC; CCCCCCOc1nsnc1C2=CCCN(
    C)C2    		 xanomeline;
    (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
    43220
    XNP
    ZINC000584905726    		 6 C21 H30 N7 O17 P3 InChI=1S/C21H30N7O17P3/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(44-46(32,33
    )34)14(30)10(42-21)5-40-4
    8(37,38)45-47(35,36)39-4-
    9-13(29)15-20(41-9)27-3-8
    (18(23)31)1-2-11(27)43-15
    /h3,6-7,9-11,13-16,20-21,
    29-30H,1-2,4-5H2,(H2,23,3
    1)(H,35,36)(H,37,38)(H2,2
    2,24,25)(H2,32,33,34)/t9-
    ,10-,11-,13-,14-,15-,16-,
    20-,21-/m1/s1;
    AJKICLDTLPZSPE-MTKBYBFRSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C5C(O4)N6C=C(CCC6O5)C(=O)N
    )O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=
    O)(O)OC[C@@H]4[C@H]([C@@H]5[C@@H](O4)N6C
    =C(CC[C@H]6O5)C(=O)N)O)O)OP(=O)(O)O)N; N
    C(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO
    [P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O
    [P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH
    ]23; NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H
    ](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H
    ]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5c
    nc6c(N)ncnc56)O[C@@H]23    		 Tricyclic NADPH
    43221
    XNR
    CHEMBL5284779    		 2 C25 H31 F2 N3 O3 S InChI=1S/C25H31F2N3O3S/c1
    -17-15-29(11-12-30(17)25(
    31)19-5-3-4-6-19)16-20-13
    -22(27)14-24(18(20)2)28-3
    4(32,33)23-9-7-21(26)8-10
    -23/h7-10,13-14,17,19,28H
    ,3-6,11-12,15-16H2,1-2H3/
    t17-/m0/s1;
    BARSGQAUTAPATR-KRWDZBQOSA-N    		 Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CC
    N([C@H](C3)C)C(=O)C4CCCC4; C[CH]1CN(CCN1
    C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4cc
    c(F)cc4)c3C; C[C@H]1CN(CCN1C(=O)C2CCCC2)
    Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C;
    Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N
    (CC2)C(=O)C2CCCC2)c1C; Cc1c(cc(cc1NS(=O)
    (=O)c2ccc(cc2)F)F)CN3CCN(C(C3)C)C(=O)C4C
    CCC4    		 N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
    43222
    XNS
    ZINC000036463472    		 2 C16 H30 O8 InChI=1S/C16H30O8/c1-22-1
    2(18)8-6-4-2-3-5-7-9-23-1
    6-15(21)14(20)13(19)11(10
    -17)24-16/h11,13-17,19-21
    H,2-10H2,1H3/t11-,13-,14+
    ,15+,16+/m1/s1;
    ZJZBQHWSENWEMY-VMMWWAARSA-N    		 COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H
    ]([C@H](O1)CO)O)O)O; COC(=O)CCCCCCCCO[C@
    H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O;
    O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO; COC
    (=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; COC(
    =O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)
    [CH]1O    		 METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
    43223
    XNT    		 1 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-20-10-6-17(7-11-20
    )12-13-29)21-4-3-5-22-24(
    26(27(31)32)30-25(21)22)1
    8-8-9-19(23(28)14-18)15-3
    6(2,33)34/h3-11,14,16,30H
    ,12-13,15,29H2,1-2H3,(H,3
    1,32)/t16-/m0/s1;
    YNXHCVHXBOQWOI-INIZCTEOSA-N    		 C[CH](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O)
    =O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C[C@@H
    ](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(
    =O)C)C(=O)O)Oc4ccc(cc4)CCN; C[C@H](Oc1cc
    c(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(
    C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[nH]c
    (c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4c
    cc(cc4)CCN    		 7-[(1~{S})-1-[4-(2-azanylethyl)phenoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43224
    XNU    		 6 C26 H29 F2 N5 O2 S InChI=1S/C26H29F2N5O2S/c1
    -3-5-6-7-14-36-26-32-31-2
    4(33(26)20-11-9-12-29-17-
    20)18-35-23-16-21(27)19(1
    5-22(23)28)10-8-13-30-25(
    34)4-2/h9,11-12,15-17H,3-
    7,13-14,18H2,1-2H3,(H,30,
    34);
    UTKQBJRDKCNYBY-UHFFFAOYSA-N    		 CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#
    CCNC(=O)CC)F; CCC(=O)NCC#Cc1cc(F)c(cc1F)
    OCc1nnc(SCCCCCC)n1c1cnccc1; CCCCCCSc1nnc
    (COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3    		 N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
    43225
    XNV
    ZINC000098209611    		 6 C26 H31 N5 O7 InChI=1S/C26H31N5O7/c1-4-
    7-21(31-13-6-8-19(26(31)3
    6)29-24(34)20-14-16(3)38-
    30-20)25(35)28-18(9-10-22
    (32)37-5-2)15-17-11-12-27
    -23(17)33/h1,6,8,13-14,17
    -18,21H,5,7,9-12,15H2,2-3
    H3,(H,27,33)(H,28,35)(H,2
    9,34)/t17-,18+,21-/m0/s1;
    WVFVHUYBPRBKRA-UEXGIBASSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O;
    CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C
    ; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2
    C=CC=C(C2=O)NC(=O)c3cc(on3)C; CCOC(=O)CC
    [CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=C
    C=C(NC(=O)c3cc(C)on3)C2=O; O=C(NC1=CC=CN
    (C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)
    CC#C)c3noc(c3)C    		 ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate;
    AG7404, bound form
    43226
    XNW
    ZINC000058638839    		 3 C15 H18 O7 InChI=1S/C15H18O7/c1-22-9
    -4-2-8(3-5-9)6-10-12(17)1
    3(18)11(16)7-15(10,21)14(
    19)20/h2-5,10-11,13,16,18
    ,21H,6-7H2,1H3,(H,19,20)/
    t10-,11+,13-,15+/m0/s1;
    KDOXKRDIRCHNDT-YODMDTAWSA-N    		 COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O
    )C(O)=O)cc1; COc1ccc(cc1)CC2C(=O)C(C(CC2
    (C(=O)O)O)O)O; COc1ccc(cc1)C[C@H]2C(=O)[
    C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O; COc1cc
    c(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)
    C(O)=O)cc1; O=C1C(O)C(O)CC(O)(C(=O)O)C1C
    c2ccc(OC)cc2    		 (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID;
    (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID
    43227
    XNX    		 2 C21 H11 Cl2 F N2 O3 InChI=1S/C21H11Cl2FN2O3/c
    22-13-3-1-4-14(23)17(13)2
    0(27)26-16-6-2-5-15(24)18
    (16)19(25-26)11-7-9-12(10
    -8-11)21(28)29/h1-10H,(H,
    28,29);
    NEZILFWWNWEUMD-UHFFFAOYSA-N    		 c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c
    4ccc(cc4)C(=O)O; OC(=O)c1ccc(cc1)c2nn(C(
    =O)c3c(Cl)cccc3Cl)c4cccc(F)c24; O=C(O)c1
    ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cc
    cc1Cl    		 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
    43228
    XNY    		 0 C11 H15 N4 O7 P InChI=1S/C11H15N4O7P/c12-
    10-7-5(1-2-13-10)15(4-14-
    7)11-9(17)8(16)6(22-11)3-
    21-23(18,19)20/h1-2,4,6,8
    -9,11,16-17H,3H2,(H2,12,1
    3)(H2,18,19,20)/t6-,8-,9-
    ,11-/m1/s1;
    YZVSCCUSJPOQJU-PNHWDRBUSA-N    		 c1cnc(c2c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O
    )O)N; c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1nccc2n(
    cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]3O; Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]3O; c3cc2c(ncn2C
    1OC(C(C1O)O)COP(=O)(O)O)c(N)n3    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3~{H}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    43229
    XNZ
    CHEMBL524996
    ZINC000040880724    		 2 C30 H29 Cl N2 O4 InChI=1S/C30H29ClN2O4/c1-
    18(34)33-24-10-7-11-25(35
    )28(24)32-23-15-30(2,3)16
    -26(36)27(23)29(33)21-13-
    12-20(14-22(21)31)37-17-1
    9-8-5-4-6-9-19/h4-14,29,3
    2,35H,15-17H2,1-3H3/t29-/
    m0/s1;
    VZBRCRRODKYBEF-LJAQVGFWSA-N    		 CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)OCc
    5ccccc5)C(=O)CC(C3)(C)C)O; Clc2cc(OCc1cc
    ccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(
    CC5=O)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc
    3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
    ; CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)
    C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15; CC(=O)
    N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)OCc5
    ccccc5)C(=O)CC(C3)(C)C)O    		 (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    43230
    XO0    		 1 C37 H32 N4 O7 InChI=1S/C37H32N4O7/c1-22
    (48-37(46)24-11-9-23(10-1
    2-24)20-41-34(42)28-5-2-3
    -6-29(28)35(41)43)27-7-4-
    8-30-31(33(36(44)45)39-32
    (27)30)25-13-14-26(38-19-
    25)21-40-15-17-47-18-16-4
    0/h2-14,19,22,39H,15-18,2
    0-21H2,1H3,(H,44,45)/t22-
    /m0/s1;
    ZFOWOVVBLHBZQZ-QFIPXVFZSA-N    		 C[CH](OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)c
    c1)c4cccc5c4[nH]c(C(O)=O)c5c6ccc(CN7CCOC
    C7)nc6; CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN
    4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5)CN6C(=O)c
    7ccccc7C6=O; C[C@@H](c1cccc2c1[nH]c(c2c3
    ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5
    )CN6C(=O)c7ccccc7C6=O; C[C@H](OC(=O)c1cc
    c(CN2C(=O)c3ccccc3C2=O)cc1)c4cccc5c4[nH]
    c(C(O)=O)c5c6ccc(CN7CCOCC7)nc6    		 7-[(1~{S})-1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    43231
    XO1
    CHEMBL5189765    		 1 C27 H27 F4 N5 O2 InChI=1S/C27H27F4N5O2/c1-
    2-3-5-22-16-36(21-6-4-7-2
    4(11-21)38-27(29,30)31)26
    (37)17-34(22)15-23-13-33-
    18-35(23)14-19-8-9-20(12-
    32)25(28)10-19/h4,6-11,13
    ,18,22H,2-3,5,14-17H2,1H3
    /t22-/m0/s1;
    WRNSPFWIUHUJNC-QFIPXVFZSA-N    		 c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(
    C#N)c(c3)F)cc(c4)OC(F)(F)F; CCCC[C@H]1CN
    (C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4ccc
    c(c4)OC(F)(F)F; CCCCC1CN(C(=O)CN1Cc2cncn
    2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F;
    CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c
    (F)c3)c4cccc(OC(F)(F)F)c4; CCCC[C@H]1CN(
    C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc
    (OC(F)(F)F)c4    		 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
    43232
    XO3
    CHEMBL3287849
    ZINC000098209612    		 1 C15 H18 N2 O2 InChI=1S/C15H18N2O2/c18-1
    5-10-14(19-17-15)12-6-7-1
    6-13(9-12)8-11-4-2-1-3-5-
    11/h1-5,10,12-13,16H,6-9H
    2,(H,17,18)/t12-,13-/m0/s
    1;
    LNFPEBXLWIXQLF-STQMWFEESA-N    		 O=C1NOC(=C1)[CH]2CCN[CH](C2)Cc3ccccc3; O
    =C1NOC(=C1)[C@H]2CCN[C@H](C2)Cc3ccccc3;
    c1ccc(cc1)C[C@H]2C[C@H](CCN2)C3=CC(=O)NO
    3; c1ccc(cc1)CC2CC(CCN2)C3=CC(=O)NO3; O=
    C1C=C(ON1)C3CCNC(Cc2ccccc2)C3    		 5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
    43233
    XO4
    CHEMBL5171138    		 1 C26 H28 F4 N4 O2 InChI=1S/C26H28F4N4O2/c1-
    2-3-5-22-16-34(21-6-4-7-2
    4(12-21)36-26(28,29)30)25
    (35)17-32(22)15-23-13-31-
    18-33(23)14-19-8-10-20(27
    )11-9-19/h4,6-13,18,22H,2
    -3,5,14-17H2,1H3/t22-/m0/
    s1;
    OUYZKEOWZZQKSB-QFIPXVFZSA-N    		 C2C(=O)N(c1cc(ccc1)OC(F)(F)F)CC(CCCC)N2C
    c3n(cnc3)Cc4ccc(F)cc4; CCCCC1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(cc3)F)c4cccc(c4)OC(F)(F)F
    ; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc
    3)F)c4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=
    O)CN1Cc2cncn2Cc3ccc(F)cc3)c4cccc(OC(F)(F
    )F)c4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c
    cc(F)cc3)c4cccc(OC(F)(F)F)c4    		 (5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    43234
    XO5    		 2 C22 H32 F N3 O3 S InChI=1S/C22H32FN3O3S/c1-
    16-18-12-19(23)13-21(16)2
    4-30(28,29)10-4-2-3-5-20-
    15-25(14-18)8-9-26(20)22(
    27)11-17-6-7-17/h12-13,17
    ,20,24H,2-11,14-15H2,1H3/
    t20-/m0/s1;
    BECGOHMCBYNLSS-FQEVSTJZSA-N    		 Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)N
    c1cc(F)c2)C3)C(=O)CC4CC4; Fc1cc2CN3CCN(C
    (=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3;
    Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C
    2)CCN3C(=O)CC4CC4)F; Cc1c2cc(cc1NS(=O)(=
    O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F; Cc1c2C
    [N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)
    C3)C(=O)CC4CC4    		 (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
    43235
    XO7
    CHEMBL5182735    		 1 C25 H26 Br F3 N4 O2 InChI=1S/C25H26BrF3N4O2/c
    1-2-4-21-15-33(20-5-3-6-2
    3(11-20)35-25(27,28)29)24
    (34)16-31(21)14-22-12-30-
    17-32(22)13-18-7-9-19(26)
    10-8-18/h3,5-12,17,21H,2,
    4,13-16H2,1H3/t21-/m0/s1;
    MMOUEYPUGKAJHU-NRFANRHFSA-N    		 CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4
    cccc(c4)OC(F)(F)F; c1ccc(cc1OC(F)(F)F)N2
    CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3; CC
    C[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c
    4cccc(OC(F)(F)F)c4; CCC[C@H]1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)
    F; CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br
    )cc3)c4cccc(OC(F)(F)F)c4    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    43236
    XO8    		 12 C30 H34 F2 N8 O3 S InChI=1S/C30H34F2N8O3S/c1
    -19-15-38(16-20(2)43-19)2
    9(41)17-39-34-14-26(37-39
    )23-11-25(32)27(12-24(23)
    31)42-18-28-35-36-30(44-2
    2-8-4-3-5-9-22)40(28)21-7
    -6-10-33-13-21/h6-7,10-14
    ,19-20,22H,3-5,8-9,15-18H
    2,1-2H3/t19-,20+;
    JZEVLAPZAZFAHE-BGYRXZFFSA-N    		 C[CH]1CN(C[CH](C)O1)C(=O)Cn2ncc(n2)c3cc(
    F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F; C
    [C@@H]1CN(C[C@H](C)O1)C(=O)Cn2ncc(n2)c3c
    c(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F;
    CC1CN(CC(O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3
    F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; C[C@@H
    ]1CN(C[C@@H](O1)C)C(=O)Cn2ncc(n2)c3cc(c(
    cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; O=C
    (Cn1ncc(n1)c1cc(F)c(OCc2nnc(SC3CCCCC3)n2
    c2cccnc2)cc1F)N1CC(C)OC(C)C1    		 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
    43237
    XO9
    CHEMBL111654
    DB11496
    ZINC000018098783    		 1 C7 H5 N S2 InChI=1S/C7H5NS2/c9-7-8-5
    -3-1-2-4-6(5)10-7/h1-4H,(
    H,8,9);
    YXIWHUQXZSMYRE-UHFFFAOYSA-N    		 c1ccc2c(c1)NC(=S)S2; S=C1Nc2ccccc2S1 1,3-benzothiazole-2(3H)-thione;
    2-mercaptobenzothiazole, thione tautomer
    43238
    XOA
    CHEMBL5197720    		 1 C25 H28 Br Cl N4 O InChI=1S/C25H28BrClN4O/c1
    -2-3-6-23-16-31(22-7-4-5-
    21(27)12-22)25(32)17-29(2
    3)15-24-13-28-18-30(24)14
    -19-8-10-20(26)11-9-19/h4
    -5,7-13,18,23H,2-3,6,14-1
    7H2,1H3/t23-/m0/s1;
    DJAYAIKODCJWBJ-QHCPKHFHSA-N    		 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)
    Br)c4cccc(c4)Cl; CCCC[CH]1CN(C(=O)CN1Cc2
    cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4; CCCCC1C
    N(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c
    4)Cl; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3cc
    c(Br)cc3)c4cccc(Cl)c4; c4cc(N1C(CN(C(CCC
    C)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
    43239
    XOB    		 1 C15 H12 N2 O5 S InChI=1S/C15H12N2O5S/c18-
    14-13-10(5-6-23-13)16(15(
    19)17(14)20)7-9-8-21-11-3
    -1-2-4-12(11)22-9/h1-6,9,
    20H,7-8H2/t9-/m1/s1;
    MXQGCMQXTPTJJT-SECBINFHSA-N    		 ON1C(=O)N(C[C@@H]2COc3ccccc3O2)c4ccsc4C1
    =O; c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C
    3=O)O; ON1C(=O)N(C[CH]2COc3ccccc3O2)c4cc
    sc4C1=O; c1ccc2c(c1)OC[C@H](O2)CN3c4ccsc
    4C(=O)N(C3=O)O    		 1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione
    43240
    XOC
    CHEMBL1938454
    ZINC000073195989    		 1 C19 H21 N3 O S InChI=1S/C19H21N3OS/c23-1
    9(14-21-12-6-1-7-13-21)20
    -22-15-8-2-4-10-17(15)24-
    18-11-5-3-9-16(18)22/h2-5
    ,8-11H,1,6-7,12-14H2,(H,2
    0,23);
    ALVVXSSFOOYRDP-UHFFFAOYSA-N    		 c1ccc2c(c1)N(c3ccccc3S2)NC(=O)CN4CCCCC4;
    O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24    		 N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide;
    FD44
    43241
    XOD
    CHEMBL5197319    		 2 C23 H33 N5 O7 InChI=1S/C23H33N5O7/c29-1
    4-23(33)13-17(19(30)20(31
    )21(23)32)25-9-4-2-1-3-8-
    24-16-7-6-15(12-18(16)28(
    34)35)22-26-10-5-11-27-22
    /h5-7,10-12,17,19-21,24-2
    5,29-33H,1-4,8-9,13-14H2/
    t17-,19-,20+,21-,23-/m0/s
    1;
    MZOLIRUJMQEVFZ-BYGOBXPBSA-N    		 c1cnc(nc1)c2ccc(c(c2)[N+](=O)[O-])NCCCCC
    CNC3CC(C(C(C3O)O)O)(CO)O; c1cnc(nc1)c2cc
    c(c(c2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]
    ([C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(
    O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3
    ncccn3)[CH](O)[CH](O)[CH]1O; N(C1C(O)C(C
    (C(C1)(CO)O)O)O)CCCCCCNc3c(cc(c2ncccn2)c
    c3)[N+](=O)[O-]; OC[C@@]1(O)C[C@H](NCCCC
    CCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[C@H](
    O)[C@@H](O)[C@@H]1O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
    43242
    XOE    		 1 C27 H24 F4 N6 O3 S InChI=1S/C27H24F4N6O3S/c2
    8-17-11-18(14-32-13-17)35
    -27-34-10-8-21(36-27)19-7
    -4-9-33-26(19)40-22-12-20
    (29)25(24(31)23(22)30)37-
    41(38,39)15-16-5-2-1-3-6-
    16/h1-10,12,17-18,32,37H,
    11,13-15H2,(H,34,35,36);
    RBOAUACOQMQNBF-UHFFFAOYSA-N    		 F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4c
    c(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F; c1c
    cc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cc
    cn3)c4ccnc(n4)NC5CC(CNC5)F)F; O=S(=O)(Cc
    1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2
    CC(F)CNC2)c(F)c1F; F[C@@H]1CNC[C@H](C1)N
    c2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)
    Cc5ccccc5)c(F)c4F; c1ccc(cc1)CS(=O)(=O)N
    c2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)N[C@
    H]5C[C@@H](CNC5)F)F    		 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
    43243
    XOF
    CHEMBL4470819
    ZINC000009725997    		 2 C25 H24 Cl N3 O4 S InChI=1S/C25H24ClN3O4S/c1
    -2-29(18-9-4-3-5-10-18)34
    (32,33)19-14-15-21(26)20(
    17-19)25(31)27-22-11-6-7-
    12-23(22)28-16-8-13-24(28
    )30/h3-7,9-12,14-15,17H,2
    ,8,13,16H2,1H3,(H,27,31);
    DXAJOSDSBRJHSK-UHFFFAOYSA-N    		 CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O
    )Nc1ccccc1N1CCCC1=O; CCN(c1ccccc1)[S](=O
    )(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4
    =O; CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=
    O)Nc3ccccc3N4CCCC4=O)Cl    		 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
    43244
    XOG    		 7 C10 H14 O2 InChI=1S/C10H14O2/c1-9(6-
    7-11)4-3-5-10(2)8-12/h5-8
    H,3-4H2,1-2H3/b9-6+,10-5+;
    GRHWFPUCRVCMRY-TXFIJWAUSA-N    		 C/C(=C\C=O)/CC/C=C(\C)/C=O; CC(=CC=O)CCC
    =C(C)C=O; CC(CCC=C(C)C=O)=CC=O; O=C[C@H]
    =C(C)CC[C@H]=C(C)C=O; C\C(CC\C=C(/C)C=O)
    =C/C=O    		 (2E,6E)-2,6-dimethylocta-2,6-dienedial;
    8-oxogeranial
    43245
    XOH    		 2 C26 H28 F2 N8 O5 InChI=1S/C26H28F2N8O5/c1-
    15-20(35-41-34-15)14-32-2
    5(37)17-13-31-24-22(17)21
    (3-5-29-24)40-23-18(27)11
    -16(12-19(23)28)33-26(38)
    30-4-2-6-36-7-9-39-10-8-3
    6/h3,5,11-13H,2,4,6-10,14
    H2,1H3,(H,29,31)(H,32,37)
    (H2,30,33,38);
    SENYRIRBXVWYED-UHFFFAOYSA-N    		 Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c(
    cc(cc4F)NC(=O)NCCCN5CCOCC5)F; Cc1nonc1CN
    C(=O)c2c[nH]c3nccc(Oc4c(F)cc(NC(=O)NCCCN
    5CCOCC5)cc4F)c23    		 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide
    43246
    XOI    		 4 C29 H30 Cl F4 N7 O3 InChI=1S/C29H30ClF4N7O3/c
    1-4-21(42)40-5-6-41-17(11
    -40)13-43-26-22-19(36-28(
    38-27(22)41)44-12-16-8-15
    (31)10-39(16)3)9-18(24(26
    )30)25-23(29(32,33)34)14(
    2)7-20(35)37-25/h4,7,9,15
    -17H,1,5-6,8,10-13H2,2-3H
    3,(H2,35,37)/t15-,16+,17+
    /m1/s1;
    PZUIHLNTKXTHSI-IKGGRYGDSA-N    		 Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN
    (CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N; C
    N1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@
    @H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C
    )c6C(F)(F)F; FC(F)(F)c1c(C)cc(N)nc1c1cc2
    nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1C
    l)C(=O)C=C; Cc1cc(nc(c1C(F)(F)F)c2cc3c4c
    (c2Cl)OC[C@@H]5CN(CCN5c4nc(n3)OC[C@@H]6C
    [C@H](CN6C)F)C(=O)C=C)N; CN1C[CH](F)C[CH
    ]1COc2nc3cc(c(Cl)c4OC[CH]5CN(CCN5c(n2)c3
    4)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F    		 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
    43247
    XOJ
    ZINC000263620634    		 2 C27 H39 N7 O3 InChI=1S/C27H39N7O3/c1-8-
    34(9-2)12-10-11-28-25-29-
    17-19-15-22(18-13-20(36-6
    )16-21(14-18)37-7)24(30-2
    3(19)31-25)32-26(35)33-27
    (3,4)5/h13-17H,8-12H2,1-7
    H3,(H3,28,29,30,31,32,33,
    35);
    JZVDJULPDILYDY-UHFFFAOYSA-N    		 CCN(CC)CCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc
    2n1)c3cc(OC)cc(OC)c3; CCN(CC)CCCNc1ncc2c
    c(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)
    OC    		 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
    43248
    XOK
    ZINC000584905730    		 0 C14 H28 N2 O3 S InChI=1S/C14H28N2O3S/c1-2
    -11(20)7-3-4-9-13(17)16-1
    0-6-5-8-12(15)14(18)19/h1
    1-12,20H,2-10,15H2,1H3,(H
    ,16,17)(H,18,19)/t11-,12-
    /m0/s1;
    BDYMSDKXXDEVFL-RYUDHWBXSA-N    		 CCC(CCCCC(=O)NCCCCC(C(=O)O)N)S; CC[C@H](
    S)CCCCC(=O)NCCCC[C@H](N)C(O)=O; CC[C@@H]
    (CCCCC(=O)NCCCC[C@@H](C(=O)O)N)S; CC[CH]
    (S)CCCCC(=O)NCCCC[CH](N)C(O)=O    		 (2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
    43249
    XOL    		 1 C21 H20 N6 O S InChI=1S/C21H20N6OS/c28-2
    0(26-21-23-10-13-29-21)15
    -5-3-6-16-18(15)25-19(24-
    16)14-4-1-2-7-17(14)27-11
    -8-22-9-12-27/h1-7,10,13,
    22H,8-9,11-12H2,(H,24,25)
    (H,23,26,28);
    IXJIKFKXRZPAPB-UHFFFAOYSA-N    		 O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N
    5CCNCC5; c1ccc(c(c1)c2[nH]c3cccc(c3n2)C(
    =O)Nc4nccs4)N5CCNCC5; O=C(Nc1nccs1)c1ccc
    c2[NH]c(nc12)c1ccccc1N1CCNCC1    		 (2M)-2-[2-(piperazin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
    43250
    XOM
    CHEMBL4873898    		 4 C18 H21 Cl N2 O4 InChI=1S/C18H21ClN2O4/c1-
    11-2-3-12(4-15(11)19)9-24
    -14-7-21(8-14)16(22)13-5-
    18(6-13)10-25-17(23)20-18
    /h2-4,13-14H,5-10H2,1H3,(
    H,20,23)/t13-,18+;
    AKBHYCHPWZPGAH-QGGXVJLZSA-N    		 Cc1ccc(CO[CH]2CN(C2)C(=O)[CH]3C[C]4(COC(
    =O)N4)C3)cc1Cl; c4(COC3CN(C(=O)C2CC1(COC
    (=O)N1)C2)C3)ccc(c(c4)Cl)C; Cc1ccc(cc1Cl
    )COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4; Cc1c
    cc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(=
    O)N4)C3)cc1Cl    		 (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
    43251
    XON    		 1 C25 H23 F5 N4 O3 InChI=1S/C25H23F5N4O3/c26
    -16-9-14(34-22-33-12-23(1
    3-36-22)4-7-35-8-5-23)10-
    17(27)20(16)37-18-1-6-31-
    21-19(18)15(11-32-21)24(2
    -3-24)25(28,29)30/h1,6,9-
    11H,2-5,7-8,12-13H2,(H,31
    ,32)(H,33,34);
    FXMIIWBGTCDJJQ-UHFFFAOYSA-N    		 Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc
    5[nH]cc(c45)C6(CC6)C(F)(F)F; c1cnc2c(c1O
    c3c(cc(cc3F)NC4=NCC5(CCOCC5)CO4)F)c(c[nH
    ]2)C6(CC6)C(F)(F)F    		 ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
    43252
    XOO    		 4 C33 H28 N6 O2 InChI=1S/C33H28N6O2/c34-3
    1-27(7-4-17-36-31)32-38-2
    9-15-14-28(24-5-2-1-3-6-2
    4)37-33(29)39(32)26-12-9-
    23(10-13-26)20-35-18-16-2
    2-8-11-25(21-40)30(41)19-
    22/h1-15,17,19,21,35,41H,
    16,18,20H2,(H2,34,36);
    OMBAVJOHMDVMKX-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5
    ccc(cc5)CNCCc6ccc(c(c6)O)C=O; Nc1ncccc1c
    2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5)
    cc4)c6ccccc6; O=Cc1ccc(cc1O)CCNCc1ccc(cc
    1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1    		 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde
    43253
    XOP
    ZINC000263620378    		 3 C14 H20 N O3 P InChI=1S/C14H20NO3P/c1-15
    -11-7-8-12(15)10-13(9-11)
    18-19(16,17)14-5-3-2-4-6-
    14/h2-6,11-13H,7-10H2,1H3
    ,(H,16,17)/t11-,12+,13+;
    DUXLOXDDMDLSLH-ITGUQSILSA-N    		 CN1C2CCC1CC(C2)OP(=O)(c3ccccc3)O; OP(OC2
    CC1N(C)C(CC1)C2)c3ccccc3; CN1[CH]2CC[CH]
    1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@H]2CC
    [C@H]1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@
    H]2CC[C@H]1CC(C2)O[P@@](=O)(c3ccccc3)O    		 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE
    43254
    XOQ    		 1 C23 H29 N5 O InChI=1S/C23H29N5O/c1-17-
    21(18(2)27(3)26-17)9-15-2
    9-22-8-5-10-25-23(22)19-6
    -4-7-20(16-19)28-13-11-24
    -12-14-28/h4-8,10,16,24H,
    9,11-15H2,1-3H3;
    HIQVQPNQADMTSU-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4C
    CNCC4; Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c
    1)N1CCNCC1; Cn1nc(C)c(CCOc2cccnc2c3cccc(
    c3)N4CCNCC4)c1C    		 1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
    43255
    XOR    		 2 C19 H14 F6 N4 O3 InChI=1S/C19H14F6N4O3/c20
    -11-3-9(29-17-28-6-18(22,
    7-30)8-31-17)4-12(21)15(1
    1)32-13-1-2-26-16-14(13)1
    0(5-27-16)19(23,24)25/h1-
    5,30H,6-8H2,(H,26,27)(H,2
    8,29)/t18-/m1/s1;
    PYDVLJUXRPAWOU-GOSISDBHSA-N    		 c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC(CO4)(CO)F
    )F)c(c[nH]2)C(F)(F)F; c1cnc2c(c1Oc3c(cc(
    cc3F)NC4=NC[C@](CO4)(CO)F)F)c(c[nH]2)C(F
    )(F)F; OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3
    ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2; OC[C]1(
    F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)
    C(F)(F)F)c(F)c2    		 [(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
    43256
    XOS
    CHEMBL4060726    		 2 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    8-6-11(7-9-14)4-5-12-2-1-
    3-13(10-12)15(17)18/h1-10
    ,16H,(H,17,18)/b5-4+;
    KNXROYFVTYZPCH-SNAWJCMRSA-N    		 c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
    ; OC(=O)c1cccc(C=Cc2ccc(O)cc2)c1; OC(=O)
    c1cccc(/C=C/c2ccc(O)cc2)c1; c1cc(cc(c1)C
    (=O)O)C=Cc2ccc(cc2)O; c1cc(cc(c1)C(=O)O)
    /C=C/c2ccc(cc2)O    		 3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    43257
    XOU
    CHEMBL5077486    		 2 C32 H30 N2 O4 S InChI=1S/C32H30N2O4S/c1-2
    3-12-14-24(15-13-23)20-34
    (30(35)28-18-16-27(17-19-
    28)26-10-6-3-7-11-26)32(3
    8)33-29(31(36)37)22-39-21
    -25-8-4-2-5-9-25/h2-19,29
    H,20-22H2,1H3,(H,33,38)(H
    ,36,37)/t29-/m0/s1;
    DCCZUUDOXXRWAG-LJAQVGFWSA-N    		 Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(
    =O)N[C@@H](CSCc4ccccc4)C(=O)O; N(C(NC(CS
    Cc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c
    4ccc(c3ccccc3)cc4; Cc1ccc(CN(C(=O)N[C@@H
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cc
    ccc4)cc1; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c
    3ccccc3)C(=O)NC(CSCc4ccccc4)C(=O)O; Cc1c
    cc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O
    )c3ccc(cc3)c4ccccc4)cc1    		 (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
    43258
    XOV
    CHEMBL4870918    		 2 C19 H22 Cl F N2 O4 InChI=1S/C19H22ClFN2O4/c2
    0-15-7-14(21)1-2-16(15)26
    -10-12-3-5-23(6-4-12)17(2
    4)13-8-19(9-13)11-27-18(2
    5)22-19/h1-2,7,12-13H,3-6
    ,8-11H2,(H,22,25)/t13-,19
    +;
    ZXSYTHGPTJFVMM-XVDXERDNSA-N    		 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3
    )COC(=O)N4; c1(ccc(cc1Cl)F)OCC4CCN(C(C3C
    C2(COC(=O)N2)C3)=O)CC4; Fc1ccc(OC[C@H]2C
    CN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c(
    Cl)c1; Fc1ccc(OC[CH]2CCN(CC2)C(=O)[CH]3C
    [C]4(COC(=O)N4)C3)c(Cl)c1    		 (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
    43259
    XOW    		 3 C15 H13 F N4 O InChI=1S/C15H13FN4O/c16-1
    1-4-3-10(13(21)8-11)9-20-
    15-12(2-1-5-17-15)14-18-6
    -7-19-14/h1-8,21H,9H2,(H,
    17,20)(H,18,19);
    MFPPUJHTLAJSCS-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3; c1cc(c
    (nc1)NCc2ccc(cc2O)F)c3[nH]ccn3; Fc1ccc(C
    Nc2ncccc2c2ncc[NH]2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
    43260
    XOY
    CHEMBL5085156    		 2 C42 H40 Cl N3 O4 S InChI=1S/C42H40ClN3O4S/c1
    -29-11-13-30(14-12-29)24-
    46(42(50)44-39(41(48)49)2
    8-51-27-31-7-3-2-4-8-31)4
    0(47)34-15-16-35-25-45(22
    -21-33(35)23-34)26-36-9-5
    -6-10-38(36)32-17-19-37(4
    3)20-18-32/h2-20,23,39H,2
    1-22,24-28H2,1H3,(H,44,50
    )(H,48,49)/t39-/m0/s1;
    OFVMPKFGKDQYKS-KDXMTYKHSA-N    		 c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(
    N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc
    6)=O)Cl; Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)C
    CN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H]
    (CSCc6ccccc6)C(=O)O; Cc1ccc(CN(C(=O)N[CH
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c
    3)Cc5ccccc5c6ccc(Cl)cc6)cc1; Cc1ccc(CN(C
    (=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3cc
    c4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1; C
    c1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4c
    cccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(
    =O)O    		 (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
    43261
    XOZ    		 2 C20 H17 F2 N5 O3 S InChI=1S/C20H17F2N5O3S/c1
    -29-5-4-25-20(28)27-11-6-
    13(21)18(14(22)7-11)30-15
    -2-3-24-19-17(15)12(8-26-
    19)16-9-23-10-31-16/h2-3,
    6-10H,4-5H2,1H3,(H,24,26)
    (H2,25,27,28);
    GESKELIKUUWDIY-UHFFFAOYSA-N    		 COCCNC(=O)Nc1cc(c(c(c1)F)Oc2ccnc3c2c(c[n
    H]3)c4cncs4)F; COCCNC(=O)Nc1cc(F)c(Oc2cc
    nc3[nH]cc(c4scnc4)c23)c(F)c1    		 1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
    43262
    XP0
    CHEMBL3318495
    ZINC000222800142    		 4 C18 H17 N5 InChI=1S/C18H17N5/c19-18-
    21-16-15(17(22-18)23-10-4
    -5-11-23)14(12-20-16)9-8-
    13-6-2-1-3-7-13/h1-3,6-7,
    12H,4-5,10-11H2,(H3,19,20
    ,21,22);
    PFDYIZWUJSPGHR-UHFFFAOYSA-N    		 n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N;
    c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC
    4; Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCC
    C4    		 5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    43263
    XP1
    CHEMBL112322
    DB08748
    ZINC000000388582    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10(2
    )8-5-3-7(4-6-8)9(11)12/h3
    -6H,1-2H3,(H,11,12);
    YDIYEOMDOWUDTJ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(=O)O; CN(C)c1ccc(cc1)C(
    O)=O; O=C(O)c1ccc(N(C)C)cc1    		 4-(DIMETHYLAMINO)BENZOIC ACID
    43264
    XP2    		 6 C51 H93 O24 P InChI=1S/C51H93O24P/c1-4-
    7-10-13-15-17-20-22-25-35
    (53)67-29-32(70-37(55)27-
    24-19-12-9-6-3)30-69-76(6
    5,66)75-49-47(73-50-45(63
    )40(58)38(56)33(28-52)71-
    50)43(61)42(60)44(62)48(4
    9)74-51-46(64)41(59)39(57
    )34(72-51)31-68-36(54)26-
    23-21-18-16-14-11-8-5-2/h
    32-34,38-52,56-64H,4-31H2
    ,1-3H3,(H,65,66)/t32-,33-
    ,34-,38-,39-,40+,41+,42-,
    43-,44+,45+,46+,47-,48+,4
    9+,50-,51+/m1/s1;
    QGXVEMBXLAEQBM-PUGXMYIYSA-N    		 CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1
    [CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
    )[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](C
    OC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]3O)OC
    (=O)CCCCCCC; CCCCCCCCCCC(=O)OCC1C(C(C(C(
    O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCC
    CCCCCC)OC(=O)CCCCCCC)OC3C(C(C(C(O3)CO)O)
    O)O)O)O)O)O)O)O; CCCCCCCCCCC(=O)OC[C@@H]
    1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@H]([
    C@@H]([C@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@
    H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)O[C@@
    H]3[C@H]([C@H](C([C@H](O3)CO)O)O)O)O)O)O
    )O)O)O; CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC
    )COP(=O)(O)OC1C(OC2OC(COC(=O)CCCCCCCCCC)
    C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C
    (O)C1O; CCCCCCCCCCC(=O)OC[C@H](CO[P](O)(
    =O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](
    O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H
    ](O)[C@@H]1O[C@@H]3O[C@H](COC(=O)CCCCCCC
    CCC)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCC
    CCC    		 (2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate
    43265
    XP3    		 12 C16 H26 O3 InChI=1S/C16H26O3/c1-2-3-
    4-5-6-7-8-9-13-10-14(18)1
    1-16(19)15(13)12-17/h6-7,
    14,17-18H,2-5,8-12H2,1H3;
    UIYPBPASYFNZQB-UHFFFAOYSA-N    		 CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1; CCCCC
    /C=C/CCC1=C(CO)C(=O)C[C@H](O)C1; CCCCC/C
    =C/CCC1=C(C(=O)C[C@@H](C1)O)CO; CCCCCC=C
    CCC1=C(C(=O)CC(C1)O)CO    		 (5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
    43266
    XP4    		 0 C31 H60 O8 P InChI=1S/C31H61O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-30(32)37-27-29(28-38-
    40(34,35)36)39-31(33)26-2
    4-22-20-18-16-14-12-10-8-
    6-4-2/h29H,3-28H2,1-2H3,(
    H2,34,35,36)/p-1/t29-/m1/
    s1;
    OZSITQMWYBNPMW-GDLZYMKVSA-M    		 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(
    =O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[C
    @H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC
    CC; CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([
    O-])=O)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCC
    CCCCCCCCC; O=P([O-])(O)OCC(OC(=O)CCCCCCC
    CCCCCC)COC(=O)CCCCCCCCCCCCC    		 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
    43267
    XP5
    ZINC000013544783    		 14 C22 H45 N O8 P InChI=1S/C22H44NO8P/c1-6-
    8-10-12-14-21(24)28-18-20
    (31-22(25)15-13-11-9-7-2)
    19-30-32(26,27)29-17-16-2
    3(3,4)5/h20H,6-19H2,1-5H3
    /p+1/t20-/m1/s1;
    RBFSPQDASPEAID-HXUWFJFHSA-O    		 CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)
    OC(=O)CCCCCC; CCCCCCC(=O)OC[CH](CO[P](O)
    (=O)OCC[N+](C)(C)C)OC(=O)CCCCCC; O=C(OCC
    (OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)O)C
    CCCCC; CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)
    OCC[N+](C)(C)C)OC(=O)CCCCCC; CCCCCCC(=O)
    OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=
    O)CCCCCC    		 (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
    43268
    XP6    		 6 C10 H13 N2 O4 P InChI=1S/C10H13N2O4P/c11-
    5-4-7-6-12-8-2-1-3-9(10(7
    )8)16-17(13,14)15/h1-3,6,
    12H,4-5,11H2,(H2,13,14,15
    );
    IKQGYCWFBVEAKF-UHFFFAOYSA-N    		 c1cc2c(c(c1)OP(=O)(O)O)c(c[nH]2)CCN; NCC
    c1c[nH]c2cccc(O[P](O)(O)=O)c12    		 Norbaeocystin;
    [3-(2-azanylethyl)-1~{H}-indol-4-yl] dihydrogen phosphate
    43269
    XP7
    CHEMBL4867695    		 2 C19 H24 Cl F N2 O3 InChI=1S/C19H24ClFN2O3/c2
    0-16-11-14(21)1-4-17(16)2
    6-12-13-7-9-23(10-8-13)19
    (25)6-3-15-2-5-18(24)22-1
    5/h1,4,11,13,15H,2-3,5-10
    ,12H2,(H,22,24)/t15-/m0/s
    1;
    AKWBGFHQJGRBNZ-HNNXBMFYSA-N    		 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]
    3CCC(=O)N3; Fc1ccc(OCC2CCN(CC2)C(=O)CC[C
    H]3CCC(=O)N3)c(Cl)c1; c1cc(c(cc1F)Cl)OCC
    2CCN(CC2)C(=O)CCC3CCC(=O)N3; Fc1ccc(OCC2
    CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1;
    c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl)
    cc(cc3)F    		 (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
    43270
    XP8
    ZINC000058649916    		 6 C12 H24 N O7 P S InChI=1S/C12H24NO7PS/c1-9
    (20-21(17,18)19)11(12(15)
    16)13-10(14)7-5-3-2-4-6-8
    -22/h9,11,22H,2-8H2,1H3,(
    H,13,14)(H,15,16)(H2,17,1
    8,19)/t9-,11+/m1/s1;
    WKMFNKCCBNAWBN-KOLCDFICSA-N    		 C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=
    O)(O)O; C[CH](O[P](O)(O)=O)[CH](NC(=O)CC
    CCCCCS)C(O)=O; O=C(O)C(NC(=O)CCCCCCCS)C(
    OP(=O)(O)O)C; CC(C(C(=O)O)NC(=O)CCCCCCCS
    )OP(=O)(O)O; C[C@@H](O[P](O)(O)=O)[C@H](
    NC(=O)CCCCCCCS)C(O)=O    		 O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine
    43271
    XP9
    ZINC000058650838    		 6 C13 H26 N O7 P S InChI=1S/C13H26NO7PS/c1-1
    0(21-22(18,19)20)12(13(16
    )17)14-11(15)8-6-4-2-3-5-
    7-9-23/h10,12,23H,2-9H2,1
    H3,(H,14,15)(H,16,17)(H2,
    18,19,20)/t10-,12+/m1/s1;
    WUTPSGIFCCYDED-PWSUYJOCSA-N    		 C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)
    C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=O)CCCCC
    CCCS)OP(=O)(O)O; O=C(O)C(NC(=O)CCCCCCCCS
    )C(OP(=O)(O)O)C; C[C@@H](O[P](O)(O)=O)[C
    @H](NC(=O)CCCCCCCCS)C(O)=O; CC(C(C(=O)O)
    NC(=O)CCCCCCCCS)OP(=O)(O)O    		 O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
    43272
    XPA    		 0 C23 H44 O8 P InChI=1S/C23H45O8P/c1-3-5
    -7-9-11-13-15-17-22(24)29
    -19-21(20-30-32(26,27)28)
    31-23(25)18-16-14-12-10-8
    -6-4-2/h21H,3-20H2,1-2H3,
    (H2,26,27,28)/p-1/t21-/m1
    /s1;
    PHQFPHNJHDEXLJ-OAQYLSRUSA-M    		 CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-]
    )OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OC[C@H](
    CO[P](O)([O-])=O)OC(=O)CCCCCCCCC; O=P([O
    -])(O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCC
    CC; CCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])=
    O)OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OCC(COP
    (=O)(O)[O-])OC(=O)CCCCCCCCC    		 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
    43273
    XPB
    ZINC000098209614    		 0 C19 H23 N6 O8 P InChI=1S/C19H23N6O8P/c20-
    19-23-17-16(18(24-19)31-6
    -2-4-12(26)11-3-1-5-21-8-
    11)22-10-25(17)15-7-13(27
    )14(33-15)9-32-34(28,29)3
    0/h1,3,5,8,10,13-15,27H,2
    ,4,6-7,9H2,(H2,20,23,24)(
    H2,28,29,30)/t13-,14+,15+
    /m0/s1;
    YYZAHCOFAHEYAN-RRFJBIMHSA-N    		 c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)C
    4CC(C(O4)COP(=O)(O)O)O; O=P(O)(O)OCC4OC(
    n3cnc2c3nc(nc2OCCCC(=O)c1cccnc1)N)CC4O;
    Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([C@H]4C[C@
    H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1; c1cc(
    cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)[C@H]4
    C[C@@H]([C@H](O4)COP(=O)(O)O)O; Nc1nc(OC
    CCC(=O)c2cccnc2)c3ncn([CH]4C[CH](O)[CH](
    CO[P](O)(O)=O)O4)c3n1    		 O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate
    43274
    XPC
    ZINC000026895006    		 0 C5 H10 N2 O2 InChI=1S/C5H10N2O2/c6-4-2
    -7-1-3(4)5(8)9/h3-4,7H,1-
    2,6H2,(H,8,9)/t3-,4-/m0/s
    1;
    RMNHPXDNGOBDOT-IMJSIDKUSA-N    		 C1C(C(CN1)N)C(=O)O; N[CH]1CNC[CH]1C(O)=O
    ; C1[C@@H]([C@H](CN1)N)C(=O)O; N[C@H]1CN
    C[C@@H]1C(O)=O; O=C(O)C1CNCC1N    		 (3S,4R)-4-aminopyrrolidine-3-carboxylic acid;
    (3R,4S)-3-Aminopyrrolidine-4-carboxylic acid
    43275
    XPD
    CHEMBL4870749    		 1 C21 H20 Cl F N2 O4 InChI=1S/C21H20ClFN2O4/c2
    2-16-10-15(23)2-4-18(16)2
    8-11-13-5-7-25(8-6-13)21(
    27)14-1-3-19-17(9-14)24-2
    0(26)12-29-19/h1-4,9-10,1
    3H,5-8,11-12H2,(H,24,26);
    UUUUFICXTVCJQV-UHFFFAOYSA-N    		 c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3
    )c(cc4F)Cl; Fc1ccc(OCC2CCN(CC2)C(=O)c3cc
    c4OCC(=O)Nc4c3)c(Cl)c1; c1cc2c(cc1C(=O)N
    3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2    		 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
    43276
    XPE
    ZINC000012501520    		 0 C20 H42 O11 InChI=1S/C20H42O11/c21-1-
    3-23-5-7-25-9-11-27-13-15
    -29-17-19-31-20-18-30-16-
    14-28-12-10-26-8-6-24-4-2
    -22/h21-22H,1-20H2;
    DTPCFIHYWYONMD-UHFFFAOYSA-N    		 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O; OCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCO; O(CCOCCOCCO)
    CCOCCOCCOCCOCCOCCOCCO    		 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL;
    DECAETHYLENE GLYCOL
    43277
    XPF
    CHEMBL5095022
    DB11843
    ZINC000072316201    		 3 C18 H20 N2 O4 S2 InChI=1S/C18H20N2O4S2/c1-
    12(2)26(21,22)20-16-10-23
    -11-17(16)24-14-5-3-13(4-
    6-14)18-8-7-15(9-19)25-18
    /h3-8,12,16-17,20H,10-11H
    2,1-2H3/t16-,17+/m0/s1;
    TTYKUKSFWHEBLI-DLBZAZTESA-N    		 CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s
    3)C#N; CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1O
    c2ccc(cc2)c3sc(cc3)C#N; O=S(=O)(NC3COCC3
    Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C; CC(C)S(=O
    )(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3
    )C#N; CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2c
    cc(cc2)c3sc(cc3)C#N    		 N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide
    43278
    XPG
    CHEMBL495
    DB00770
    ZINC000003813088    		 4 C20 H34 O5 InChI=1S/C20H34O5/c1-2-3-
    6-9-15(21)12-13-17-16(18(
    22)14-19(17)23)10-7-4-5-8
    -11-20(24)25/h12-13,15-17
    ,19,21,23H,2-11,14H2,1H3,
    (H,24,25)/b13-12+/t15-,16
    +,17+,19+/m0/s1;
    GMVPRGQOIOIIMI-DWKJAMRDSA-N    		 O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC
    ; CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
    ; CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C
    @@H]1CCCCCCC(=O)O)O)O; CCCCC[C@H](O)\C=C
    \[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
    ; CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1
    CCCCCCC(O)=O    		 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid;
    Prostaglandin E1
    43279
    XPH
    CHEMBL289264
    ZINC000001656226    		 0 C8 H12 N O3 P InChI=1S/C8H12NO3P/c9-8(1
    3(10,11)12)6-7-4-2-1-3-5-
    7/h1-5,8H,6,9H2,(H2,10,11
    ,12)/t8-/m0/s1;
    FQCNOURLMNHAQN-QMMMGPOBSA-N    		 c1ccc(cc1)CC(N)P(=O)(O)O; c1ccc(cc1)C[C@
    @H](N)P(=O)(O)O; N[CH](Cc1ccccc1)[P](O)(
    O)=O; N[C@H](Cc1ccccc1)[P](O)(O)=O; O=P(
    O)(O)C(N)Cc1ccccc1    		 [(1S)-1-amino-2-phenylethyl]phosphonic acid
    43280
    XPI    		 1 C19 H20 N2 O7 S InChI=1S/C19H20N2O7S/c1-2
    5-15-10-18(27-3)17(26-2)8
    -13(15)16-9-14(19(22)28-1
    6)21-11-4-6-12(7-5-11)29(
    20,23)24/h4-10,16,21H,1-3
    H3,(H2,20,23,24)/t16-/m1/
    s1;
    UWPJANIOFXYDOC-MRXNPFEDSA-N    		 COc1cc(OC)c(cc1OC)[C@@H]2OC(=O)C(=C2)Nc3
    ccc(cc3)[S](N)(=O)=O; COc1cc(c(cc1OC)OC)
    C2C=C(C(=O)O2)Nc3ccc(cc3)S(=O)(=O)N; COc
    1cc(OC)c(cc1OC)[CH]2OC(=O)C(=C2)Nc3ccc(c
    c3)[S](N)(=O)=O; COc1cc(c(cc1OC)OC)[C@H]
    2C=C(C(=O)O2)Nc3ccc(cc3)S(=O)(=O)N    		 4-[[(2~{R})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{H}-furan-4-yl]amino]benzenesulfonamide
    43281
    XPJ
    CHEMBL1435334
    ZINC000003831028    		 1 C7 H17 N O5 InChI=1S/C7H17NO5/c1-8-2-
    4(10)6(12)7(13)5(11)3-9/h
    4-13H,2-3H2,1H3/t4-,5+,6-
    ,7+/m0/s1;
    MBBZMMPHUWSWHV-BNHYGAARSA-N    		 CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO; C
    NC[CH](O)[CH](O)[CH](O)[CH](O)CO; CNC[C@
    @H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O; CNC
    C(C(C(C(CO)O)O)O)O; C(C(O)CO)(C(C(CNC)O)
    O)O    		 1-deoxy-1-(methylamino)-D-allitol;
    N-Methyl-D-glucamine
    43282
    XPK    		 6 C23 H35 N O2 InChI=1S/C23H35NO2/c1-15(
    24-4)19-7-8-20-18-6-5-16-
    13-17(26-14-25)9-11-22(16
    ,2)21(18)10-12-23(19,20)3
    /h14-21H,5-13H2,1-3H3/t15
    -,16+,17+,18+,19+,20-,21+
    ,22+,23-/m1/s1;
    YWSGHBLCVWYPMV-GNHYYDODSA-N    		 C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O; C[C@H
    ]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC
    [C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]#
    [C-]; C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2
    [C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC
    [C@]12C)OC=O; CC(C1CCC2C1(CCC3C2CCC4C3(C
    CC(C4)OC=O)C)C)[N+]#[C-]; [C-]#[N+]C(C)C
    1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O    		 [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium
    43283
    XPL
    ZINC000098209615    		 0 C12 H24 N4 O3 InChI=1S/C12H24N4O3/c1-7-
    6-9(14)16-10(7)11(17)15-5
    -3-2-4-8(13)12(18)19/h7-1
    0,16H,2-6,13-14H2,1H3,(H,
    15,17)(H,18,19)/t7-,8+,9-
    ,10-/m1/s1;
    BUXWWMHLAXRADI-UTINFBMNSA-N    		 CC1CC(NC1C(=O)NCCCCC(C(=O)O)N)N; C[CH]1C
    [CH](N)N[CH]1C(=O)NCCCC[CH](N)C(O)=O; C[
    C@@H]1C[C@@H](N[C@H]1C(=O)NCCCC[C@@H](C(
    =O)O)N)N; C[C@@H]1C[C@H](N)N[C@H]1C(=O)N
    CCCC[C@H](N)C(O)=O; O=C(NCCCCC(C(=O)O)N)
    C1NC(N)CC1C    		 N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine;
    4-amino reduced pyrrolysine
    43284
    XPM
    ZINC000059439059    		 2 C17 H32 O4 InChI=1S/C17H32O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15(16(18)19)17(20)21/h1
    5H,2-14H2,1H3,(H,18,19)(H
    ,20,21);
    SMTKGALBDOEZCA-UHFFFAOYSA-N    		 O=C(O)C(C(=O)O)CCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCC(C(=O)O)C(=O)O; CCCCCCCCCCCCCCC(C(
    O)=O)C(O)=O    		 tetradecylpropanedioic acid
    43285
    XPN    		 4 C11 H15 N2 O4 P InChI=1S/C11H15N2O4P/c1-1
    2-6-5-8-7-13-9-3-2-4-10(1
    1(8)9)17-18(14,15)16/h2-4
    ,7,12-13H,5-6H2,1H3,(H2,1
    4,15,16);
    WTPBXXCVZZZXKR-UHFFFAOYSA-N    		 CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12; CNCC
    c1c[nH]c2c1c(ccc2)OP(=O)(O)O    		 Baeocystin;
    [3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
    43286
    XPO    		 6 C H3 O5 P InChI=1S/CH3O5P/c2-1-6-7(
    3,4)5/h1H,(H2,3,4,5);
    TVISEJUYYBUVNV-UHFFFAOYSA-N    		 C(=O)OP(=O)(O)O; O[P](O)(=O)OC=O formyl phosphate
    43287
    XPP    		 0 C31 H41 N11 O6 ;
    		 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c
    3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(
    C)C)C; CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)
    c2[n](C)cc(NC(=O)c3cc(NC(=O)c4ncc[n]4C)c
    [n]3C)c2O)c[n]1C    		 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE;
    IMPYHPPYBETADP
    43288
    XPR
    ZINC000098209616    		 0 C9 H15 N O6 S InChI=1S/C9H15NO6S/c11-9(
    12)8-3-5-1-2-6(4-7(5)10-8
    )16-17(13,14)15/h5-8,10H,
    1-4H2,(H,11,12)(H,13,14,1
    5)/t5-,6+,7-,8-/m0/s1;
    LLXVNHJENHJBBL-YWIQKCBGSA-N    		 C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)
    OS(=O)(=O)O; C1CC(CC2C1CC(N2)C(=O)O)OS(=
    O)(=O)O; OC(=O)[CH]1C[CH]2CC[CH](C[CH]2N
    1)O[S](O)(=O)=O; OC(=O)[C@@H]1C[C@@H]2CC
    [C@H](C[C@@H]2N1)O[S](O)(=O)=O; O=S(=O)(
    O)OC1CCC2CC(C(=O)O)NC2C1    		 (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid
    43289
    XPS    		 0 C7 H17 N O5 InChI=1S/C7H17NO5/c1-8-2-
    4(10)6(12)7(13)5(11)3-9/h
    4-13H,2-3H2,1H3/t4-,5+,6+
    ,7-/m1/s1;
    MBBZMMPHUWSWHV-JRTVQGFMSA-N    		 CNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO;
    C(C(O)CO)(C(C(O)CNC)O)O; CNC[C@H]([C@@H
    ]([C@@H]([C@H](CO)O)O)O)O; CNC[CH](O)[CH
    ](O)[CH](O)[CH](O)CO; CNCC(C(C(C(CO)O)O)
    O)O    		 6-deoxy-6-(methylamino)-D-galactitol
    43290
    XPT
    ZINC000103561531    		 2 C9 H21 Cl S InChI=1S/C9H21ClS/c1-4-7-
    11(10,8-5-2)9-6-3/h4-9H2,
    1-3H3;
    OKMMYIYQBZXYLN-UHFFFAOYSA-N    		 CCC[S](Cl)(CCC)CCC; ClS(CCC)(CCC)CCC; CC
    CS(CCC)(CCC)Cl    		 1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
    43291
    XPU    		 4 C13 H20 B N O4 S InChI=1S/C13H20BNO4S/c1-9
    -8-10(6-7-11(9)20(15,16)1
    7)14-18-12(2,3)13(4,5)19-
    14/h6-8H,1-5H3,(H2,15,16,
    17);
    YPRROIPUQWCHFZ-UHFFFAOYSA-N    		 B1(OC(C(O1)(C)C)(C)C)c2ccc(c(c2)C)S(=O)(
    =O)N; Cc1cc(ccc1[S](N)(=O)=O)B2OC(C)(C)C
    (C)(C)O2; CC1(C)OB(OC1(C)C)c1ccc(c(C)c1)
    S(N)(=O)=O    		 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
    43292
    XPV
    CHEMBL4860222    		 1 C16 H12 O3 InChI=1S/C16H12O3/c17-16(
    18)9-13-10-19-15-8-12(6-7
    -14(13)15)11-4-2-1-3-5-11
    /h1-8,10H,9H2,(H,17,18);
    UIXZLSWUYGJHOL-UHFFFAOYSA-N    		 OC(=O)Cc1coc2cc(ccc12)c3ccccc3; c1ccc(cc
    1)c2ccc3c(c2)occ3CC(=O)O; O=C(O)Cc1coc2c
    c(ccc12)c3ccccc3    		 (6-phenyl-1-benzofuran-3-yl)acetic acid
    43293
    XPW
    CHEMBL4470585
    DB16033    		 8 C25 H28 N6 O3 InChI=1S/C25H28N6O3/c1-23
    (2,33)20-11-28-21(12-27-2
    0)31-15-25(34-22(31)32)8-
    4-7-24(3,13-25)14-30-16-2
    9-18-6-5-17(10-26)9-19(18
    )30/h5-6,9,11-12,16,33H,4
    ,7-8,13-15H2,1-3H3/t24-,2
    5-/m0/s1;
    URCMKDJBULWNAI-DQEYMECFSA-N    		 CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4c
    cc(C#N)cc43)C2)OC1=O; C[C@@]1(CCC[C@]2(C
    1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c
    4cc(cc5)C#N; CC(C)(O)c1cnc(cn1)N2C[C@@]3
    (CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O
    ; CC1(CCCC2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)
    (C)O)Cn4cnc5c4cc(cc5)C#N; CC(C)(O)c1cnc(
    cn1)N2C[C]3(CCC[C](C)(Cn4cnc5ccc(cc45)C#
    N)C3)OC2=O    		 1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile;
    GSK2798745
    43294
    XPX
    CHEMBL1910027    		 1 C53 H99 O23 P InChI=1S/C53H99O23P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-38(56)69-33-35
    (71-39(57)30-28-26-24-22-
    20-18-16-14-12-10-8-6-4-2
    )34-70-77(67,68)76-51-49(
    74-52-47(65)42(60)40(58)3
    6(31-54)72-52)45(63)44(62
    )46(64)50(51)75-53-48(66)
    43(61)41(59)37(32-55)73-5
    3/h35-37,40-55,58-66H,3-3
    4H2,1-2H3,(H,67,68)/t35-,
    36-,37-,40-,41-,42+,43+,4
    4-,45-,46+,47+,48+,49-,50
    -,51-,52-,53-/m1/s1;
    XGAHMXUNNQXCDP-FKPQOHGQSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    [CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[
    CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[
    CH](CO)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](C
    O[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](
    CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@
    @H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCC
    CCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(
    =O)(O)OC3C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)
    C(O)C3OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC
    1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)
    OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@
    ](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1
    O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O
    )O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC    		 (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]PROPAN E-1,2-DIYL DIHEXADECANOATE;
    2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL
    43295
    XPY
    CHEMBL3590478
    ZINC000263620686    		 4 C18 H21 F3 N8 O InChI=1S/C18H21F3N8O/c1-2
    8-9-13(15(27-28)18(19,20)
    21)25-17(30)10-8-23-29-7-
    6-14(26-16(10)29)24-12-5-
    3-2-4-11(12)22/h6-9,11-12
    H,2-5,22H2,1H3,(H,24,26)(
    H,25,30)/t11-,12+/m0/s1;
    LAXFSYWLDNVHAQ-NWDGAFQWSA-N    		 Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3
    )N[C@@H]4CCCC[C@@H]4N; Cn1cc(NC(=O)c2cnn
    3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)
    (F)F; Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2
    nc(cc3)NC4CCCCC4N; FC(F)(F)c1nn(cc1NC(=O
    )c2c3nc(ccn3nc2)NC4CCCCC4N)C; Cn1cc(NC(=
    O)c2cnn3ccc(N[CH]4CCCC[CH]4N)nc23)c(n1)C
    (F)(F)F    		 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    43296
    XPZ
    CHEMBL4226845
    ZINC000028538015    		 2 C25 H41 N O3 InChI=1S/C25H41NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    17-20-24(27)26-23(25(28)2
    9)21-22-18-15-14-16-19-22
    /h14-16,18-19,23H,2-13,17
    ,20-21H2,1H3,(H,26,27)(H,
    28,29)/t23-/m0/s1;
    BAHIJPSQSKWCJX-QHCPKHFHSA-N    		 CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O;
    CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C
    (=O)O; CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cc
    ccc1)C(O)=O; CCCCCCCCCCCCCCCC(=O)N[CH](C
    c1ccccc1)C(O)=O    		 (2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
    43297
    XQ0
    ZINC000036377918    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c1-5-7-3
    -2-6(11)4-8(7)10-9-5/h2-4
    ,11H,1H3,(H,9,10);
    WTNPPQUZRFSUQF-UHFFFAOYSA-N    		 Cc1n[nH]c2cc(O)ccc12; Cc1c2ccc(cc2[nH]n1
    )O; n2c(c1ccc(O)cc1n2)C    		 3-METHYL-1H-INDAZOL-6-OL
    43298
    XQ1
    CHEMBL4877192    		 2 C17 H14 O4 InChI=1S/C17H14O4/c1-20-1
    4-4-2-3-11(7-14)12-5-6-15
    -13(9-17(18)19)10-21-16(1
    5)8-12/h2-8,10H,9H2,1H3,(
    H,18,19);
    BYTREUVWMDHJCQ-UHFFFAOYSA-N    		 COc1cccc(c1)c2ccc3c(c2)occ3CC(=O)O; c1cc
    c(OC)cc1c2ccc3c(coc3c2)CC(O)=O; COc1cccc
    (c1)c2ccc3c(CC(O)=O)coc3c2    		 [6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
    43299
    XQ2    		 1 C33 H25 F N6 O3 InChI=1S/C33H25FN6O3/c34-
    29-22(10-11-23(19-41)30(2
    9)43)17-28(42)37-18-20-8-
    12-24(13-9-20)40-32(25-7-
    4-16-36-31(25)35)39-27-15
    -14-26(38-33(27)40)21-5-2
    -1-3-6-21/h1-16,19,43H,17
    -18H2,(H2,35,36)(H,37,42);
    KXUQXSPJUZEAKI-UHFFFAOYSA-N    		 Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNC(=O)Cc5c
    cc(C=O)c(O)c5F)cc4)c6ccccc6; c1ccc(cc1)c
    2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC
    (=O)Cc6ccc(c(c6F)O)C=O; O=Cc1ccc(CC(=O)N
    Cc2ccc(cc2)n2c3nc(ccc3nc2c2cccnc2N)c2ccc
    cc2)c(F)c1O    		 N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide
    43300
    XQ3
    CHEMBL4461515
    ZINC000095571016    		 16 C28 H32 Cl2 N4 O6 S2 InChI=1S/C28H32Cl2N4O6S2/
    c1-17(2)13-21(31-26(36)24
    -14-18-5-3-4-6-23(18)41-2
    4)27(37)33-9-11-34(12-10-
    33)28(38)22(16-35)32-42(3
    9,40)25-8-7-19(29)15-20(2
    5)30/h3-8,14-15,17,21-22,
    32,35H,9-13,16H2,1-2H3,(H
    ,31,36)/t21-,22-/m0/s1;
    IVYQPSHHYIAUFO-VXKWHMMOSA-N    		 CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](C
    O)NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4cc
    ccc4s3; CC(C)CC(C(=O)N1CCN(CC1)C(=O)C(CO
    )NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4ccc
    cc4s3; Clc1ccc(c(Cl)c1)S(=O)(=O)NC(CO)C(
    =O)N1CCN(CC1)C(=O)C(CC(C)C)NC(=O)c1cc2cc
    ccc2s1; CC(C)C[CH](NC(=O)c1sc2ccccc2c1)C
    (=O)N3CCN(CC3)C(=O)[CH](CO)N[S](=O)(=O)c
    4ccc(Cl)cc4Cl; CC(C)C[C@H](NC(=O)c1sc2cc
    ccc2c1)C(=O)N3CCN(CC3)C(=O)[C@H](CO)N[S]
    (=O)(=O)c4ccc(Cl)cc4Cl    		 N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;
    GSK1016790A
    43301
    XQ4    		 1 C36 H51 Cl N4 O10 InChI=1S/C36H51ClN4O10/c1
    -20-11-10-12-27(48-9)36(4
    6)19-26(49-34(45)39-36)21
    (2)32-35(4,51-32)28(50-33
    (44)22(3)40(6)29(42)13-14
    -38-5)18-30(43)41(7)24-16
    -23(15-20)17-25(47-8)31(2
    4)37/h10-12,16-17,21-22,2
    6-28,32,38,46H,13-15,18-1
    9H2,1-9H3,(H,39,45)/b12-1
    0+,20-11+/t21-,22+,26+,27
    -,28+,32+,35+,36+/m1/s1;
    RHTUVJPQKKNTNZ-JLZGXKMHSA-N    		 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc
    3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C
    @H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCNC)C)\
    C)OC)(NC(=O)O2)O; N1(C(CC(C4(C(C(C3CC(C(
    OC)C=CC=C(C)Cc2cc(OC)c(Cl)c1c2)(NC(=O)O3
    )O)C)O4)C)OC(=O)C(C)N(C)C(CCNC)=O)=O)C;
    CNCCC(=O)N(C)[CH](C)C(=O)O[CH]1CC(=O)N(C
    )c2cc(CC(=CC=C[CH](OC)[C]3(O)C[CH](OC(=O
    )N3)[CH](C)[CH]4O[C]14C)C)cc(OC)c2Cl; CC
    1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O
    )CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCNC)C)
    C)OC)(NC(=O)O2)O; CNCCC(=O)N(C)[C@@H](C)
    C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C
    @@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](
    C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl    		 (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name)
    43302
    XQ5    		 1 C23 H24 F N7 O4 S InChI=1S/C23H24FN7O4S/c1-
    12(31-10-15(29-30-31)9-27
    -23(25)26)16-4-3-5-17-19(
    21(22(32)33)28-20(16)17)1
    3-6-7-14(18(24)8-13)11-36
    (2,34)35/h3-8,10,12,28H,9
    ,11H2,1-2H3,(H,32,33)(H4,
    25,26,27)/t12-/m0/s1;
    CJYFTDZSIPERAZ-LBPRGKRZSA-N    		 C[CH](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C
    (O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@
    H](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C(O)
    =O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1cc
    cc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(
    =O)O)n4cc(nn4)CNC(=N)N; [H]/N=C(/N)\NCc1
    cn(nn1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c
    (c4)F)CS(=O)(=O)C)C(=O)O    		 7-[(1~{S})-1-[4-(carbamimidamidomethyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43303
    XQ6    		 2 C41 H43 Cl F4 N8 O2 InChI=1S/C41H43ClF4N8O2/c
    1-23-18-40(11-5-13-53(40)
    20-23)22-56-39-50-36-28(1
    7-30(42)33(35(36)43)37-34
    (41(44,45)46)24(2)16-31(4
    7)49-37)38(51-39)54-15-14
    -52(21-25(54)3)32(55)9-8-
    26-6-4-7-27-10-12-48-19-2
    9(26)27/h4,6-9,16-17,25,4
    8H,1,5,10-15,18-22H2,2-3H
    3,(H2,47,49)/b9-8+/t25-,4
    0-/m0/s1;
    XQQOMNLLENOABJ-FXWKYHFRSA-N    		 Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N
    4CCN(CC4C)C(=O)C=Cc5cccc6c5CNCC6)OCC78CC
    CN7CC(=C)C8)Cl)N; C[CH]1CN(CCN1c2nc(OC[C
    ]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc
    (N)cc(C)c6C(F)(F)F)C(=O)C=Cc7cccc8CCNCc7
    8; FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N
    3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1
    Cl)OCC12CC(=C)CN2CCC1; C[C@H]1CN(CCN1c2n
    c(OC[C@@]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)c
    c25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)\C=C\c7c
    ccc8CCNCc78; Cc1cc(nc(c1C(F)(F)F)c2c(cc3
    c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5
    cccc6c5CNCC6)OC[C@@]78CCCN7CC(=C)C8)Cl)N    		 (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
    43304
    XQ7    		 2 C16 H23 F2 N O2 InChI=1S/C16H23F2NO2/c17-
    16(18)7-4-12(5-8-16)11-21
    -14-3-1-2-13(10-14)15(20)
    6-9-19/h1-3,10,12,15,20H,
    4-9,11,19H2/t15-/m1/s1;
    SXUQDOSXLJQVRA-OAHLLOKOSA-N    		 NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1;
    c1cc(cc(c1)OCC2CCC(CC2)(F)F)[C@@H](CCN)O
    ; NCC[CH](O)c1cccc(OCC2CCC(F)(F)CC2)c1;
    FC1(CCC(CC1)COc2cccc(c2)C(O)CCN)F; c1cc(
    cc(c1)OCC2CCC(CC2)(F)F)C(CCN)O    		 (1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol;
    gem-difluoro-(R)-emixustat
    43305
    XQ8    		 1 C16 H22 O10 InChI=1S/C16H22O10/c17-3-
    6-1-2-7-8(14(22)23)5-24-1
    5(10(6)7)26-16-13(21)12(2
    0)11(19)9(4-18)25-16/h1,5
    ,7,9-13,15-21H,2-4H2,(H,2
    2,23)/t7-,9-,10-,11-,12+,
    13-,15+,16+/m1/s1;
    ZJDOESGVOWAULF-OGJQONSISA-N    		 C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)
    C(=O)O)CO; OC[CH]1O[CH](O[CH]2OC=C([CH]3
    CC=C(CO)[CH]23)C(O)=O)[CH](O)[CH](O)[CH]
    1O; C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]
    3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
    (=O)O)CO; OC[C@H]1O[C@@H](O[C@@H]2OC=C([
    C@H]3CC=C(CO)[C@@H]23)C(O)=O)[C@H](O)[C@
    @H](O)[C@@H]1O    		 Geniposidic acid
    43306
    XQ9    		 2 C17 H29 N3 O3 S InChI=1S/C17H29N3O3S/c1-2
    4(22,23)20-4-2-15(3-5-20)
    18-16(21)19-17-9-12-6-13(
    10-17)8-14(7-12)11-17/h12
    -15H,2-11H2,1H3,(H2,18,19
    ,21)/t12-,13+,14-,17-;
    DBPGHZGPUBWOQS-ZZNDEYBLSA-N    		 CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)C
    C(C4)C3; C[S](=O)(=O)N1CCC(CC1)NC(=O)NC2
    3CC4CC(CC(C4)C2)C3    		 1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
    43307
    XQA
    ZINC000087529818    		 1 C19 H30 N4 O16 P2 InChI=1S/C19H30N4O16P2/c1
    -7-12(20-8(2)24)15(28)13(
    21-9(3)25)18(36-7)38-41(3
    3,34)39-40(31,32)35-6-10-
    14(27)16(29)17(37-10)23-5
    -4-11(26)22-19(23)30/h4-5
    ,7,10,12-18,27-29H,6H2,1-
    3H3,(H,20,24)(H,21,25)(H,
    31,32)(H,33,34)(H,22,26,3
    0)/t7-,10-,12-,13-,14-,15
    +,16-,17-,18-/m1/s1;
    KCAODEOZHCZEBC-TUHJILAWSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=
    O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H
    ](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O
    )C; C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=
    O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC
    (C)=O; C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC
    3=O)[CH](NC(C)=O)[CH](O)[CH]1NC(C)=O; O=
    C(NC3C(C)OC(OP(O)(=O)OP(OCC1OC(C(C1O)O)N
    2C(=O)NC(C=C2)=O)(=O)O)C(C3O)NC(C)=O)C;
    CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(
    C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O
    )C    		 UDP-di-N-acetyl-alpha-bacillosamine
    43308
    XQB    		 1 C7 H9 N O6 InChI=1S/C7H9NO6/c8-5(7(1
    3)14)4(6(11)12)1-3(10)2-9
    /h2-4,8,10H,1H2,(H,11,12)
    (H,13,14)/b8-5-/t3-,4-/m0
    /s1;
    VTUFCOFLPXRECR-HFOCJQNASA-N    		 O[CH](C[CH](C(O)=O)C(=N)C(O)=O)C=O; O[C@
    @H](C[C@H](C(O)=O)C(=N)C(O)=O)C=O; C(C(C
    =O)O)C(C(=N)C(=O)O)C(=O)O; [H]/N=C(/[C@H
    ](C[C@@H](C=O)O)C(=O)O)\C(=O)O    		 2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid
    43309
    XQC
    CHEMBL1160696
    ZINC000026731069    		 1 C18 H23 N O4 InChI=1S/C18H23NO4/c1-18(
    2,10-12-3-6-14(20)7-4-12)
    19-11-17(23)13-5-8-15(21)
    16(22)9-13/h3-9,17,19-23H
    ,10-11H2,1-2H3/t17-/m0/s1;
    CTXHFGIUMIBAFO-KRWDZBQOSA-N    		 CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O
    )c2; Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)c
    c2; CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(
    c2)O)O)O; CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2
    ccc(O)c(O)c2; CC(C)(Cc1ccc(cc1)O)NCC(c2c
    cc(c(c2)O)O)O    		 4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
    43310
    XQD    		 1 C40 H66 N11 O32 P5 S InChI=1S/C40H66N11O32P5S/
    c1-17-23(27(56)24(47-18(2
    )52)37(77-17)81-88(72,73)
    83-86(68,69)74-12-19-26(5
    5)28(57)35(78-19)50-10-7-
    22(54)48-38(50)61)49-40(5
    ,62)89-11-9-42-21(53)6-8-
    43-34(60)31(59)39(3,4)14-
    76-87(70,71)82-85(66,67)7
    5-13-20-30(80-84(63,64)65
    )29(58)36(79-20)51-16-46-
    25-32(41)44-15-45-33(25)5
    1/h7,10,15-17,19-20,23-24
    ,26-31,35-37,49,55-59,62H
    ,6,8-9,11-14H2,1-5H3,(H,4
    2,53)(H,43,60)(H,47,52)(H
    ,66,67)(H,68,69)(H,70,71)
    (H,72,73)(H2,41,44,45)(H,
    48,54,61)(H2,63,64,65)/t1
    7-,19-,20-,23-,24-,26-,27
    +,28-,29-,30-,31+,35-,36-
    ,37-,40+/m1/s1;
    CHRNLGHDEXUXFL-IOFFXKHASA-N    		 N6(C5C(C(C(COP(OP(OC4OC(C(NC(SCCNC(=O)CC
    NC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1
    C(C(O)C(O1)n2c3c(nc2)c(N)ncn3)OP(O)(=O)O
    )(C)O)C(O)C4NC(C)=O)C)(O)=O)(O)=O)O5)O)O
    )C(NC(C=C6)=O)=O; CC1C(C(C(C(O1)OP(=O)(O
    )OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O
    )O)NC(=O)C)O)NC(C)(O)SCCNC(=O)CCNC(=O)C(
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)O)OP(=O)(O)O)O; C[C@@H]1[C
    @H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O
    )(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C
    C(=O)NC3=O)O)O)NC(=O)C)O)N[C@@](C)(O)SCC
    NC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP
    (=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5
    cnc6c5ncnc6N)O)OP(=O)(O)O)O; C[CH]1O[CH]
    (O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH]
    (O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[
    CH](O)[CH]1N[C](C)(O)SCCNC(=O)CCNC(=O)[C
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c
    (N)ncnc56; C[C@H]1O[C@H](O[P](O)(=O)O[P]
    (O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N
    3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C
    @@H]1N[C@@](C)(O)SCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4
    O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc
    6c(N)ncnc56    		 [(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetamido-5-[[(1~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
    43311
    XQE    		 1 C25 H27 F N6 O6 S InChI=1S/C25H27FN6O6S/c1-
    13(32-10-16(30-31-32)9-28
    -24(34)20(27)11-33)17-4-3
    -5-18-21(23(25(35)36)29-2
    2(17)18)14-6-7-15(19(26)8
    -14)12-39(2,37)38/h3-8,10
    ,13,20,29,33H,9,11-12,27H
    2,1-2H3,(H,28,34)(H,35,36
    )/t13-,20-/m0/s1;
    DNEFDWMYNRBXRW-RBZFPXEDSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)n4cc(nn4)CNC(=O)C(CO)N; C[CH
    ](n1cc(CNC(=O)[CH](N)CO)nn1)c2cccc3c2[nH
    ]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4;
    C[C@H](n1cc(CNC(=O)[C@@H](N)CO)nn1)c2ccc
    c3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c
    (F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(
    c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=O)
    [C@H](CO)N    		 7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43312
    XQG
    CHEMBL1178
    ZINC000018113502    		 1 C6 H6 N4 S InChI=1S/C6H6N4S/c1-11-6-
    4-5(8-2-7-4)9-3-10-6/h2-3
    H,1H3,(H,7,8,9,10);
    UIJIQXGRFSPYQW-UHFFFAOYSA-N    		 CSc1ncnc2[nH]cnc12; CSc1c2c([nH]cn2)ncn1 6-METHYLSULFANYL-9H-PURINE
    43313
    XQI
    CHEMBL540934
    ZINC000000395571    		 2 C9 H10 O4 InChI=1S/C9H10O4/c1-13-9(
    12)4-6-2-7(10)5-8(11)3-6/
    h2-3,5,10-11H,4H2,1H3;
    LMLSBPHXMGSGCR-UHFFFAOYSA-N    		 COC(=O)Cc1cc(O)cc(O)c1; COC(=O)Cc1cc(cc(
    c1)O)O; O=C(OC)Cc1cc(O)cc(O)c1    		 METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
    43314
    XQJ
    ZINC000001672847    		 2 C7 H7 I InChI=1S/C7H7I/c1-6-3-2-4
    -7(8)5-6/h2-5H,1H3;
    VLCPISYURGTGLP-UHFFFAOYSA-N    		 Cc1cccc(c1)I; Cc1cc(ccc1)I; Cc1cccc(I)c1 1-iodo-3-methylbenzene;
    3-iodotoluene
    43315
    XQK    		 2 C9 H9 N3 O3 InChI=1S/C9H9N3O3/c1-5-7(
    9(13)14-2)8(12-11-5)6-3-4
    -10-15-6/h3-4H,1-2H3,(H,1
    1,12);
    ATKIWUMRVKGZOO-UHFFFAOYSA-N    		 COC(=O)c1c(C)n[nH]c1c2oncc2; Cc1c(c([nH]
    n1)c2ccno2)C(=O)OC; O=C(OC)c2c(nnc2c1onc
    c1)C    		 METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
    43316
    XQL    		 2 C23 H24 F2 N6 O3 InChI=1S/C23H24F2N6O3/c1-
    13(2)31-8-5-18(30-31)15-1
    2-28-22-20(15)19(4-6-26-2
    2)34-21-16(24)10-14(11-17
    (21)25)29-23(32)27-7-9-33
    -3/h4-6,8,10-13H,7,9H2,1-
    3H3,(H,26,28)(H2,27,29,32
    );
    AMSRRTXLQMAOQA-UHFFFAOYSA-N    		 CC(C)n1ccc(n1)c2c[nH]c3c2c(ccn3)Oc4c(cc(
    cc4F)NC(=O)NCCOC)F; COCCNC(=O)Nc1cc(F)c(
    Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1    		 1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
    43317
    XQM
    ZINC000001003750    		 2 C7 H7 I InChI=1S/C7H7I/c1-6-2-4-7
    (8)5-3-6/h2-5H,1H3;
    UDHAWRUAECEBHC-UHFFFAOYSA-N    		 Cc1ccc(cc1)I; Cc1ccc(I)cc1 1-iodo-4-methylbenzene;
    4-iodotoluene
    43318
    XQN    		 1 C14 H13 B Cl N O4 S InChI=1S/C14H14BClNO4S/c1
    6-10-5-7-11(8-6-10)22(19,
    20)17-9-14-12-3-1-2-4-13(
    12)15(18)21-14/h1-8,14-15
    ,17-18H,9H2/q-1/t14-,15-/
    m1/s1;
    DXTRMTXHWZFCQA-HUUCEWRRSA-N    		 [B-]1(c2ccccc2[C@H](O1)CNS(=O)(=O)c3ccc(
    cc3)Cl)O; [B-]1(c2ccccc2C(O1)CNS(=O)(=O)
    c3ccc(cc3)Cl)O; O[B-]1O[CH](CN[S](=O)(=O
    )c2ccc(Cl)cc2)c3ccccc13; O[B-]1O[C@H](CN
    [S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13    		 4-chloranyl-N-[[(3S)-1-oxidanyl-3H-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
    43319
    XQO
    ZINC000263620820    		 2 C13 H26 N2 O4 InChI=1S/C13H26N2O4/c1-3-
    4-5-6-15-9(7-11(17)14-2)1
    2(18)13(19)10(15)8-16/h9-
    10,12-13,16,18-19H,3-8H2,
    1-2H3,(H,14,17)/t9-,10+,1
    2-,13+/m0/s1;
    NZYWNYJYZSBEBH-JULQROHOSA-N    		 CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]
    1CC(=O)NC; CCCCCN1C(C(C(C1CO)O)O)CC(=O)N
    C; CCCCCN1[C@H]([C@@H]([C@@H]([C@H]1CO)O
    )O)CC(=O)NC; CCCCCN1[CH](CO)[CH](O)[CH](
    O)[CH]1CC(=O)NC    		 2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
    43320
    XQP    		 6 C20 H22 N6 O10 S InChI=1S/C20H22N6O10S/c1-
    26-19(23-24-25-26)37-8-10
    -7-36-17(21-13(10)16(31)3
    2)20(35-2,18(33)34)22-14(
    28)12(15(29)30)9-3-5-11(2
    7)6-4-9/h3-6,12,17,21,27H
    ,7-8H2,1-2H3,(H,22,28)(H,
    29,30)(H,31,32)(H,33,34)/
    t12-,17-,20-/m1/s1;
    BNVHAJAUCCPJNC-WYAVIUHXSA-N    		 Cn1c(nnn1)SCC2=C(N[C@H](OC2)[C@@](C(=O)O
    )(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)O)OC)C(=
    O)O; Cn1c(nnn1)SCC2=C(NC(OC2)C(C(=O)O)(N
    C(=O)C(c3ccc(cc3)O)C(=O)O)OC)C(=O)O; CO[
    C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH]2N
    C(=C(CO2)CSc3nnnn3C)C(O)=O)C(O)=O; C(O)(
    C(NC(=O)C(C(=O)O)c1ccc(cc1)O)(C2OCC(=C(C
    (O)=O)N2)CSc3n(C)nnn3)OC)=O; CO[C@](NC(=
    O)[C@H](C(O)=O)c1ccc(O)cc1)([C@@H]2NC(=C
    (CO2)CSc3nnnn3C)C(O)=O)C(O)=O    		 (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
    43321
    XQQ    		 1 C26 H25 N7 O2 InChI=1S/C26H25N7O2/c1-2-
    6-21(34)32-15-5-7-19(32)2
    5-31-22(23-24(27)29-14-16
    -33(23)25)17-9-11-18(12-1
    0-17)26(35)30-20-8-3-4-13
    -28-20/h2-4,6,8-14,16,19H
    ,5,7,15H2,1H3,(H2,27,29)(
    H,28,30,35)/b6-2+/t19-/m0
    /s1;
    VSFINVOSLLRTIP-JYFUDLLOSA-N    		 C\C=C\C(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=
    O)Nc4ccccn4)c5n2ccnc5N; CC=CC(=O)N1CCC[C
    H]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccn
    c5N; C/C=C/C(=O)N1CCC[C@H]1c2nc(c3n2ccnc
    3N)c4ccc(cc4)C(=O)Nc5ccccn5; O=C(\C=C\C)
    N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n
    1ccnc2N; CC=CC(=O)N1CCCC1c2nc(c3n2ccnc3N
    )c4ccc(cc4)C(=O)Nc5ccccn5    		 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide;
    4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
    43322
    XQR    		 1 C22 H19 F3 N4 O3 S2 InChI=1S/C22H19F3N4O3S2/c
    23-22(24,25)15-3-1-14(2-4
    -15)11-20-18-12-29(10-9-1
    9(18)27-13-28-20)21(30)33
    -16-5-7-17(8-6-16)34(26,3
    1)32/h1-8,13H,9-12H2,(H2,
    26,31,32);
    LGZAAWJQNNMFFC-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Sc4ccc(
    cc4)S(=O)(=O)N)C(F)(F)F; N[S](=O)(=O)c1c
    cc(SC(=O)N2CCc3ncnc(Cc4ccc(cc4)C(F)(F)F)
    c3C2)cc1; FC(F)(F)c1ccc(cc1)Cc1ncnc2CCN(
    Cc12)C(=O)Sc1ccc(cc1)S(N)(=O)=O    		 S-(4-sulfamoylphenyl) 4-{[4-(trifluoromethyl)phenyl]methyl}-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbothioate
    43323
    XQS
    CHEMBL65267    		 8 C18 H24 N4 O5 InChI=1S/C18H24N4O5/c1-11
    (21-17(25)13-4-2-12(3-5-1
    3)16(19)20)18(26)22-8-6-1
    4(7-9-22)27-10-15(23)24/h
    2-5,11,14H,6-10H2,1H3,(H3
    ,19,20)(H,21,25)(H,23,24)
    /t11-/m0/s1;
    BHOGTSLQMNCJHA-NSHDSACASA-N    		 C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N
    )=N)cc2)=O)C; C[C@H](NC(=O)c1ccc(cc1)C(N
    )=N)C(=O)N2CCC(CC2)OCC(O)=O; [H]/N=C(/c1
    ccc(cc1)C(=O)N[C@@H](C)C(=O)N2CCC(CC2)OC
    C(=O)O)\N; C[CH](NC(=O)c1ccc(cc1)C(N)=N)
    C(=O)N2CCC(CC2)OCC(O)=O; CC(C(=O)N1CCC(C
    C1)OCC(=O)O)NC(=O)c2ccc(cc2)C(=N)N    		 sibrafiban (active form);
    ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid;
    Ro-44-3888
    43324
    XQT    		 6 C19 H19 F N2 O2 InChI=1S/C19H19FN2O2/c1-1
    3(19(2,3)24)22-18(23)17-1
    0-9-15(12-21-17)8-7-14-5-
    4-6-16(20)11-14/h4-6,9-13
    ,24H,1-3H3,(H,22,23)/t13-
    /m1/s1;
    ZPKZAFDYFVJULO-CYBMUJFWSA-N    		 C[C@H](C(C)(C)O)NC(=O)c1ccc(cn1)C#Cc2ccc
    c(c2)F; C[CH](NC(=O)c1ccc(cn1)C#Cc2cccc(
    F)c2)C(C)(C)O; CC(C(C)(C)O)NC(=O)c1ccc(c
    n1)C#Cc2cccc(c2)F; C[C@@H](NC(=O)c1ccc(c
    n1)C#Cc2cccc(F)c2)C(C)(C)O    		 VU0424465;
    5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide
    43325
    XQU    		 1 C11 H14 Cl2 N2 O4 InChI=1S/C11H14Cl2N2O4/c1
    2-10(13)11(18)14-8(5-16)9
    (17)6-1-3-7(15-19)4-2-6/h
    1-4,8-10,15-17,19H,5H2,(H
    ,14,18)/t8-,9-/m1/s1;
    BLAGYAGCQKHABH-RKDXNWHRSA-N    		 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)NO; ONc1
    ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl; c1cc(ccc
    1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)NO; OC[
    CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(NO)cc1; O
    C[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(NO)c
    c1    		 nitrosochloramphenicol;
    2,2-dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(hydroxyamino)phenyl]propan-2-yl}acetamide
    43326
    XQV    		 1 C21 H19 N5 O InChI=1S/C21H19N5O/c1-2-1
    9(27)22-16-10-6-11-17(14-
    16)23-21-24-20-18(12-7-13
    -26(20)25-21)15-8-4-3-5-9
    -15/h3-14H,2H2,1H3,(H,22,
    27)(H,23,25);
    LFWOSNJNBDQUPD-UHFFFAOYSA-N    		 c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)
    c4n3; CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4
    )c3n2)c1; CCC(=O)Nc1cccc(c1)Nc2nc3c(cccn
    3n2)c4ccccc4    		 N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
    43327
    XQW    		 1 C23 H26 F3 N7 O5 S2 InChI=1S/C23H26F3N7O5S2/c
    1-16-28-30-33(29-16)15-18
    -14-19(23(24,25)26)4-2-17
    (18)3-9-22(34)31-10-12-32
    (13-11-31)40(37,38)21-7-5
    -20(6-8-21)39(27,35)36/h2
    ,4-8,14H,3,9-13,15H2,1H3,
    (H2,27,35,36);
    MYBWJHNUYIIVMQ-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)[S](=O
    )(=O)c4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1;
    NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)
    C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc
    1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)S(=O)
    (=O)c4ccc(cc4)S(=O)(=O)N)C(F)(F)F    		 4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-sulfonyl]benzene-1-sulfonamide
    43328
    XQX    		 2 C25 H30 N6 O InChI=1S/C25H30N6O/c32-25
    (20-1-2-20)30-15-13-29(14
    -16-30)23-7-8-27-31-18-21
    (17-24(23)31)19-3-5-22(6-
    4-19)28-11-9-26-10-12-28/
    h3-8,17-18,20,26H,1-2,9-1
    6H2;
    DCXFSRBQKGWSAK-UHFFFAOYSA-N    		 c1cc(ccc1c2cc3c(ccnn3c2)N4CCN(CC4)C(=O)C
    5CC5)N6CCNCC6; O=C(C1CC1)N1CCN(CC1)c1ccn
    n2cc(cc12)c1ccc(cc1)N1CCNCC1; O=C(C1CC1)
    N2CCN(CC2)c3ccnn4cc(cc34)c5ccc(cc5)N6CCN
    CC6    		 cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
    43329
    XQY    		 20 C11 H26 N O3 P InChI=1S/C11H26NO3P/c1-3-
    5-8-12(9-6-4-2)10-7-11-16
    (13,14)15/h3-11H2,1-2H3,(
    H2,13,14,15);
    XATRQYYMOIGUKL-UHFFFAOYSA-N    		 CCCCN(CCCC)CCC[P](O)(O)=O; C(CCP(O)(O)=O
    )N(CCCC)CCCC; CCCCN(CCCC)CCCP(=O)(O)O    		 [3-(dibutylamino)propyl]phosphonic acid
    43330
    XQZ
    CHEMBL555486
    DB16957
    ZINC000001754610    		 2 C4 H11 N O InChI=1S/C4H11NO/c1-4(2,3
    )5-6/h5-6H,1-3H3;
    XWESXZZECGOXDQ-UHFFFAOYSA-N    		 CC(C)(C)NO N-T-Butylhydroxylamine;
    N-hydroxy-2-methylpropan-2-amine
    43331
    XR0    		 1 C24 H27 F4 N7 O3 S InChI=1S/C24H27F4N7O3S/c1
    -16-30-32-35(31-16)15-19-
    12-20(24(26,27)28)5-2-17(
    19)4-7-23(36)34-10-8-33(9
    -11-34)14-18-3-6-21(13-22
    (18)25)39(29,37)38/h2-3,5
    -6,12-13H,4,7-11,14-15H2,
    1H3,(H2,29,37,38);
    KMNIEMJCFHTJEC-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc
    (cc4F)[S](N)(=O)=O)C(F)(F)F)n1; Cc1nnn(n
    1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F
    )S(=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1ccc(CN
    2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F
    )(F)F)c(F)c1    		 3-fluoro-4-{[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]methyl}benzene-1-sulfonamide
    43332
    XR1
    CHEMBL3609327
    ZINC000098209617    		 1 C29 H28 Cl N7 O S InChI=1S/C29H28ClN7OS/c1-
    3-37-27-20(14-24(28(37)38
    )23-9-4-19(15-25(23)30)26
    -17-31-18-39-26)16-32-29(
    34-27)33-21-5-7-22(8-6-21
    )36-12-10-35(2)11-13-36/h
    4-9,14-18H,3,10-13H2,1-2H
    3,(H,32,33,34);
    DHUJCQOUWQMVCG-UHFFFAOYSA-N    		 CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC
    4)nc12)c5ccc(cc5Cl)c6scnc6; CCN1c2c(cnc(
    n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc
    (cc5Cl)c6cncs6; O=C3N(c4nc(ncc4C=C3c2c(C
    l)cc(c1scnc1)cc2)Nc6ccc(N5CCN(C)CC5)cc6)
    CC    		 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    43333
    XR2    		 0 C34 H38 N8 O2 InChI=1S/C34H34N8O2/c1-21
    -7-3-11-25-29(21)41-31-23
    (9-5-13-27(31)39-25)33(43
    )37-19-17-35-15-16-36-18-
    20-38-34(44)24-10-6-14-28
    -32(24)42-30-22(2)8-4-12-
    26(30)40-28/h3-14,35-36H,
    15-20H2,1-2H3,(H,37,43)(H
    ,38,44)/p+4;
    SFOADSRLCHRTKT-UHFFFAOYSA-R    		 Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CC
    NC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+
    ]c12; Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NC
    C[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c
    (cccc6n5)C; O=C(c2c1[nH+]c3c(cccc3nc1ccc
    2)C)NCC[NH2+]CC[NH2+]CCNC(=O)c5c4[nH+]c6
    c(nc4ccc5)cccc6C    		 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
    43334
    XR3    		 1 C14 H13 B N2 O6 S InChI=1S/C14H14BN2O6S/c18
    -15-13-4-2-1-3-12(13)14(2
    3-15)9-16-24(21,22)11-7-5
    -10(6-8-11)17(19)20/h1-8,
    14-16,18H,9H2/q-1/t14-,15
    -/m1/s1;
    GBEOHIBOUUYNIJ-HUUCEWRRSA-N    		 [B-]1(c2ccccc2C(O1)CNS(=O)(=O)c3ccc(cc3)
    [N+](=O)[O-])O; [B-]1(c2ccccc2[C@H](O1)C
    NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O; O[B-
    ]1O[CH](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-]
    )=O)c3ccccc13; O[B-]1O[C@H](CN[S](=O)(=O
    )c2ccc(cc2)[N+]([O-])=O)c3ccccc13    		 N-[[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide
    43335
    XR4
    CHEMBL5206426    		 2 C68 H88 Cl2 F2 N14 O13 S2 InChI=1S/C68H88Cl2F2N14O1
    3S2/c1-43-41-73-65(81-61(
    43)75-49-11-15-53(69)57(3
    9-49)83-100(91,92)67(3,4)
    5)79-47-9-13-51(55(71)37-
    47)63(89)77-45-17-23-85(2
    4-18-45)59(87)21-27-95-29
    -31-97-33-35-99-36-34-98-
    32-30-96-28-22-60(88)86-2
    5-19-46(20-26-86)78-64(90
    )52-14-10-48(38-56(52)72)
    80-66-74-42-44(2)62(82-66
    )76-50-12-16-54(70)58(40-
    50)84-101(93,94)68(6,7)8/
    h9-16,37-42,45-46,83-84H,
    17-36H2,1-8H3,(H,77,89)(H
    ,78,90)(H2,73,75,79,81)(H
    2,74,76,80,82);
    VLYMRIROHVATMC-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C
    )Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)C
    COCCOCCOCCOCCOCCC(=O)N5CCC(CC5)NC(=O)c6c
    cc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=
    O)C(C)(C)C)Cl)C; Cc1cnc(Nc2ccc(c(F)c2)C(
    =O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O
    )N4CCC(CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc
    (Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc
    1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8; c6
    (C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(
    CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c
    (cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O
    )ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C
    (C)(C)C)(=O)=O)Cl    		 N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
    43336
    XR6    		 1 C22 H22 F3 N5 O2 InChI=1S/C22H22F3N5O2/c1-
    16-26-28-30(27-16)15-18-1
    4-19(22(23,24)25)10-8-17(
    18)9-11-21(31)29(2)12-13-
    32-20-6-4-3-5-7-20/h3-11,
    14H,12-13,15H2,1-2H3;
    QJWDIKALSPGBCU-UHFFFAOYSA-N    		 Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N(C)CCOc3c
    cccc3)C(F)(F)F; Cc1nnn(n1)Cc2cc(ccc2C=CC
    (=O)N(C)CCOc3ccccc3)C(F)(F)F; CN(CCOc1cc
    ccc1)C(=O)C=Cc2ccc(cc2Cn3nnc(C)n3)C(F)(F
    )F; FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)/C=C/
    C(=O)N(C)CCOc1ccccc1; CN(CCOc1ccccc1)C(=
    O)/C=C/c2ccc(cc2Cn3nnc(C)n3)C(F)(F)F    		 (2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide
    43337
    XR7
    CHEMBL5170488    		 6 C44 H50 N4 O11 S2 InChI=1S/C44H50N4O11S2/c1
    -5-60(51,52)45-31-15-17-4
    1(37(27-31)39-29-47(3)43(
    49)35-13-9-7-11-33(35)39)
    58-25-23-56-21-19-55-20-2
    2-57-24-26-59-42-18-16-32
    (46-61(53,54)6-2)28-38(42
    )40-30-48(4)44(50)36-14-1
    0-8-12-34(36)40/h7-18,27-
    30,45-46H,5-6,19-26H2,1-4
    H3;
    VGOFJMULWAVDMV-UHFFFAOYSA-N    		 c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(
    C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(
    =O)=O)C5=CN(C)C(=O)c6ccccc56; CC[S](=O)(
    =O)Nc1ccc(OCCOCCOCCOCCOc2ccc(N[S](=O)(=O
    )CC)cc2C3=CN(C)C(=O)c4ccccc34)c(c1)C5=CN
    (C)C(=O)c6ccccc56; CCS(=O)(=O)Nc1ccc(c(c
    1)C2=CN(C(=O)c3c2cccc3)C)OCCOCCOCCOCCOc4
    ccc(cc4C5=CN(C(=O)c6c5cccc6)C)NS(=O)(=O)
    CC    		 N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
    43338
    XR8
    CHEMBL5083635    		 2 C28 H34 N4 O S InChI=1S/C28H34N4OS/c1-19
    -8-9-23(31-24-16-29-17-24
    )15-26(19)28(33)30-20(2)2
    1-6-5-7-22(14-21)27-11-10
    -25(34-27)18-32-12-3-4-13
    -32/h5-11,14-15,20,24,29,
    31H,3-4,12-13,16-18H2,1-2
    H3,(H,30,33)/t20-/m1/s1;
    ZTKSBNLNPMUGBL-HXUWFJFHSA-N    		 CC(NC(c1cc(ccc1C)NC2CNC2)=O)c5cc(c3sc(cc
    3)CN4CCCC4)ccc5; Cc1ccc(cc1C(=O)N[C@H](C
    )c2cccc(c2)c3ccc(s3)CN4CCCC4)NC5CNC5; Cc
    1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CN4
    CCCC4)NC5CNC5; C[CH](NC(=O)c1cc(NC2CNC2)
    ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4; C[C@@
    H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4
    sc(CN5CCCC5)cc4    		 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
    43339
    XR9    		 1 C8 H6 B N O2 InChI=1S/C8H7BNO2/c10-5-8
    -6-3-1-2-4-7(6)9(11)12-8/
    h1-4,8-9,11H/q-1/t8-,9-/m
    1/s1;
    MIKWUCWNKLNUEG-RKDXNWHRSA-N    		 O[B-]1O[CH](C#N)c2ccccc12; [B-]1(c2ccccc
    2[C@H](O1)C#N)O; O[B-]1O[C@H](C#N)c2cccc
    c12; [B-]1(c2ccccc2C(O1)C#N)O    		 (9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
    43340
    XRA
    CHEMBL2
    DB00457
    ZINC000095616601    		 3 C19 H21 N5 O4 InChI=1S/C19H21N5O4/c1-26
    -15-10-12-13(11-16(15)27-
    2)21-19(22-17(12)20)24-7-
    5-23(6-8-24)18(25)14-4-3-
    9-28-14/h3-4,9-11H,5-8H2,
    1-2H3,(H2,20,21,22);
    IENZQIKPVFGBNW-UHFFFAOYSA-N    		 O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)
    c4occc4; COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC
    3)C(=O)c4ccco4; COc1cc2nc(nc(N)c2cc1OC)N
    3CCN(CC3)C(=O)c4occc4    		 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;
    Prazosin
    43341
    XRB    		 1 C27 H27 N7 O3 S InChI=1S/C27H27N7O3S/c1-1
    9-15-21(5-4-9-28)16-20(2)
    26(19)37-25-8-10-30-27(32
    -25)31-23-6-7-24(22(17-23
    )18-29)33-11-13-34(14-12-
    33)38(3,35)36/h4-8,10,15-
    17H,11-14H2,1-3H3,(H,30,3
    1,32)/b5-4+;
    MMKBLGUSICHJOZ-SNAWJCMRSA-N    		 Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4
    CCN(CC4)S(=O)(=O)C)C)/C=C/C#N; Cc1cc(cc(
    c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S
    (=O)(=O)C)C)C=CC#N; Cc1cc(C=CC#N)cc(C)c1
    Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(
    c3)C#N)n2; Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc
    (Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)
    n2; O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c
    (C)cc(\C=C\C#N)cc3C)ccn2)cc1C#N    		 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
    43342
    XRC    		 1 C22 H18 Cl2 F N3 O InChI=1S/C22H18Cl2FN3O/c2
    3-18-6-3-15(9-19(18)24)11
    -22(29)28-8-7-20-17(12-28
    )21(27-13-26-20)10-14-1-4
    -16(25)5-2-14/h1-6,9,13H,
    7-8,10-12H2;
    IYTLJVIRDMPAQI-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Cc4ccc(
    c(c4)Cl)Cl)F; Fc1ccc(Cc2ncnc3CCN(Cc23)C(
    =O)Cc4ccc(Cl)c(Cl)c4)cc1; Clc1ccc(cc1Cl)
    CC(=O)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1    		 2-(3,4-dichlorophenyl)-1-{4-[(4-fluorophenyl)methyl]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
    43343
    XRD
    CHEMBL1159650
    DB01013
    ZINC000003977767    		 1 C25 H32 Cl F O5 InChI=1S/C25H32ClFO5/c1-5
    -21(31)32-25(20(30)13-26)
    14(2)10-18-17-7-6-15-11-1
    6(28)8-9-22(15,3)24(17,27
    )19(29)12-23(18,25)4/h8-9
    ,11,14,17-19,29H,5-7,10,1
    2-13H2,1-4H3/t14-,17-,18-
    ,19-,22-,23-,24-,25-/m0/s
    1;
    CBGUOGMQLZIXBE-XGQKBEPLSA-N    		 CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@
    @H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F
    )O)C)C)C(=O)CCl; CCC(=O)O[C@@]1([C@@H](C
    )C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@
    @]3(F)[C@@H](O)C[C@]12C)C(=O)CCl; CCC(=O
    )OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)
    F)O)C)C)C(=O)CCl; C1=CC(C=C3C1(C)C2(C(CC
    4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)
    F)=O; CCC(=O)O[C]1([CH](C)C[CH]2[CH]3CCC
    4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]12C)
    C(=O)CCl    		 Clobetasol propionate;
    (8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
    43344
    XRE    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c7-4-2-1
    -3(6-4)5(8)9/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4-/m0/s1;
    KYBXNPIASYUWLN-IMJSIDKUSA-N    		 O[C@H]1CC[C@H](N1)C(O)=O; C1CC(NC1C(=O)O
    )O; C1C[C@@H](N[C@@H]1C(=O)O)O; O[CH]1CC
    [CH](N1)C(O)=O    		 5-hydroxyproline;
    (2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid
    43345
    XRF
    CHEMBL1674
    ZINC000013507072    		 2 C10 H17 N2 O14 P3 InChI=1S/C10H17N2O14P3/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(24-8)4-23-28(19
    ,20)26-29(21,22)25-27(16,
    17)18/h3,6-8,13H,2,4H2,1H
    3,(H,19,20)(H,21,22)(H,11
    ,14,15)(H2,16,17,18)/t6-,
    7+,8+/m1/s1;
    NHVNXKFIZYSCEB-CSMHCCOUSA-N    		 CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O;
    CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; CC1
    =CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O=P(O)(O
    )OP(=O)(O)OP(=O)(O)OCC1OC(CC1O)N1C=C(C)C
    (=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O    		 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
    43346
    XRG
    CHEMBL1236848    		 7 C4 H10 N4 O InChI=1S/C4H10N4O/c1-6-3(
    5)8-4(9)7-2/h1-2H3,(H4,5,
    6,7,8,9);
    KGCIDHJBLPVUNN-UHFFFAOYSA-N    		 [H]N=C(NC)NC(=O)NC; [H]/N=C(\NC)/NC(=O)N
    C; CNC(=N)NC(=O)NC; O=C(NC)NC(=[N@H])NC    		 1-methyl-3-(N-methylcarbamimidoyl)urea
    43347
    XRH    		 2 C34 H29 Cl2 N7 O4 InChI=1S/C34H29Cl2N7O4/c1
    -40(2)31-26-13-11-20(35)1
    5-28(26)42(33(45)38-31)23
    -8-5-7-22(17-23)37-30(44)
    19-47-25-10-6-9-24(18-25)
    43-29-16-21(36)12-14-27(2
    9)32(41(3)4)39-34(43)46/h
    5-18H,19H2,1-4H3,(H,37,44
    );
    GOGVJELCHJYKRJ-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccc(c3)
    NC(=O)COc4cccc(c4)N5c6cc(ccc6C(=NC5=O)N(
    C)C)Cl; CN(C)C1=NC(=O)N(c2cccc(NC(=O)COc
    3cccc(c3)N4C(=O)N=C(N(C)C)c5ccc(Cl)cc45)
    c2)c6cc(Cl)ccc16    		 2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide;
    3-CARBAMIMIDOYL-1-(PYRIDIN-3-YLCARBAMOYLMETHYL)-1H-INDOLE-7-CARBOXYLIC ACID PYRIDIN-3-YLAMIDE
    43348
    XRI    		 1 C24 H30 N4 O3 InChI=1S/C24H30N4O3/c1-16
    -9-21(19(23(2,3)4)10-17(1
    6)12-25)31-13-18-11-20(27
    -26-18)22(29)28-7-5-24(14
    -28)6-8-30-15-24/h9-11H,5
    -8,13-15H2,1-4H3,(H,26,27
    )/t24-/m0/s1;
    RYNYQPKWTQAPAX-DEOSSOPVSA-N    		 CC(C)(C)c1cc(C#N)c(C)cc1OCc1cc([NH]n1)C(
    =O)N1CCC2(CCOC2)C1; Cc1cc(OCc2cc([nH]n2)
    C(=O)N3CC[C@]4(CCOC4)C3)c(cc1C#N)C(C)(C)
    C; Cc1cc(c(cc1C#N)C(C)(C)C)OCc2cc([nH]n2
    )C(=O)N3CCC4(C3)CCOC4; Cc1cc(c(cc1C#N)C(
    C)(C)C)OCc2cc([nH]n2)C(=O)N3CC[C@@]4(C3)
    CCOC4; Cc1cc(OCc2cc([nH]n2)C(=O)N3CC[C]4
    (CCOC4)C3)c(cc1C#N)C(C)(C)C    		 5-tert-butyl-2-methyl-4-({5-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1H-pyrazol-3-yl}methoxy)benzonitrile
    43349
    XRJ
    ZINC000263620822    		 2 C13 H26 N2 O4 InChI=1S/C13H26N2O4/c1-3-
    4-5-6-15-9(7-11(17)14-2)1
    2(18)13(19)10(15)8-16/h9-
    10,12-13,16,18-19H,3-8H2,
    1-2H3,(H,14,17)/t9-,10+,1
    2+,13+/m0/s1;
    NZYWNYJYZSBEBH-XKAARJIMSA-N    		 CCCCCN1[C@H]([C@H]([C@@H]([C@H]1CO)O)O)C
    C(=O)NC; CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC;
    CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]
    1CC(=O)NC; CCCCCN1[CH](CO)[CH](O)[CH](O)
    [CH]1CC(=O)NC    		 2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
    43350
    XRK    		 2 C38 H45 N9 O18 P2 InChI=1S/C38H45N9O18P2/c1
    -16-7-21-22(8-17(16)2)47-
    26(50)10-20(18-5-4-6-19(9
    -18)34(54)61-3)38(47)35(4
    3-37(56)44-36(38)55)45(21
    )11-23(48)28(51)24(49)12-
    62-66(57,58)65-67(59,60)6
    3-13-25-29(52)30(53)33(64
    -25)46-15-42-27-31(39)40-
    14-41-32(27)46/h4-9,14-15
    ,20,23-26,28-30,33,48-53H
    ,10-13H2,1-3H3,(H,57,58)(
    H,59,60)(H2,39,40,41)(H,4
    4,55,56)/t20-,23-,24+,25+
    ,26+,28-,29+,30+,33+,38-/
    m0/s1;
    OHUJIYYQWBQXIL-WFJCCZFFSA-N    		 COC(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc
    (C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H]
    (O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC
    (=O)[C@@]238; COC(=O)c1cccc(c1)[CH]2C[CH
    ](O)N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH
    ](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH](
    [CH](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)
    NC(=O)[C]238; Cc1cc2c(cc1C)N3C(CC(C34C(=
    O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)
    OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8
    cccc(c8)C(=O)OC)O; Cc1cc2c(cc1C)N3[C@@H]
    (C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([
    C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]
    5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)
    O)O)O)O)c8cccc(c8)C(=O)OC)O; O=C(OC)c1cc
    cc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)
    C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)
    ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123    		 methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
    43351
    XRL    		 1 C25 H21 N7 O InChI=1S/C25H21N7O/c1-16-
    12-19(4-3-10-26)13-17(2)2
    3(16)32-11-9-22(33)30-21-
    15-28-25(31-24(21)32)29-2
    0-7-5-18(14-27)6-8-20/h3-
    8,12-13,15H,9,11H2,1-2H3,
    (H,30,33)(H,28,29,31)/b4-
    3+;
    CXONFCILERVPJH-ONEGZZNKSA-N    		 N#Cc1ccc(cc1)Nc1nc2c(NC(=O)CCN2c2c(C)cc(
    \C=C\C#N)cc2C)cn1; Cc1cc(cc(c1N2CCC(=O)N
    c3c2nc(nc3)Nc4ccc(cc4)C#N)C)/C=C/C#N; Cc
    1cc(C=CC#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc
    (cc4)C#N)nc23; Cc1cc(/C=C/C#N)cc(C)c1N2C
    CC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23; Cc1cc(
    cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N
    )C)C=CC#N    		 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
    43352
    XRM
    CHEMBL5171039    		 4 C19 H25 F N4 O S InChI=1S/C19H25FN4OS/c20-
    15-9-13(22-12-3-1-2-4-12)
    10-16-18(15)19(25)24-17(2
    3-16)11-26-14-5-7-21-8-6-
    14/h9-10,12,14,21-22H,1-8
    ,11H2,(H,23,24,25);
    YZDTVOCBHYWUNM-UHFFFAOYSA-N    		 c1c(cc(c2c1N=C(NC2=O)CSC3CCNCC3)F)NC4CCC
    C4; c23c(N=C(CSC1CCNCC1)NC2=O)cc(cc3F)NC
    4CCCC4; Fc1cc(NC2CCCC2)cc3N=C(CSC4CCNCC4
    )NC(=O)c13    		 7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
    43353
    XRN    		 1 C21 H27 F3 N4 O6 S InChI=1S/C21H27F3N4O6S/c2
    2-21(23,24)34-17-3-1-14(2
    -4-17)13-33-20(30)28-11-1
    5-9-27(10-16(15)12-28)19(
    29)26-7-5-18(6-8-26)35(25
    ,31)32/h1-4,15-16,18H,5-1
    3H2,(H2,25,31,32);
    NBLCCWNRAJIHHT-UHFFFAOYSA-N    		 c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)N4CCC
    (CC4)S(=O)(=O)N)OC(F)(F)F; N[S](=O)(=O)C
    1CCN(CC1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=
    O)OCc4ccc(OC(F)(F)F)cc4; N[S](=O)(=O)C1C
    CN(CC1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)OCc
    4ccc(OC(F)(F)F)cc4; c1cc(ccc1COC(=O)N2C[
    C@@H]3CN(C[C@H]3C2)C(=O)N4CCC(CC4)S(=O)(
    =O)N)OC(F)(F)F; NS(=O)(=O)C1CCN(CC1)C(=O
    )N1CC2CN(CC2C1)C(=O)OCc1ccc(OC(F)(F)F)cc
    1    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(4-sulfamoylpiperidine-1-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43354
    XRO
    CHEMBL3990961
    ZINC000095920758    		 2 C15 H13 N3 O4 InChI=1S/C15H13N3O4/c16-8
    -7-10-3-1-9(2-4-10)5-6-11
    -12(14(20)21)17-15(22)18-
    13(11)19/h1-4H,5-7H2,(H,2
    0,21)(H2,17,18,19,22);
    HLSGPFKGIFERQZ-UHFFFAOYSA-N    		 c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N;
    O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC
    #N; OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(
    =O)N1    		 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    43355
    XRP
    CHEMBL1452107
    ZINC000002124138    		 2 C16 H15 N3 S InChI=1S/C16H15N3S/c1-13-
    7-9-14(10-8-13)11-20-16-1
    7-12-19(18-16)15-5-3-2-4-
    6-15/h2-10,12H,11H2,1H3;
    JAVBFNWBMPZICK-UHFFFAOYSA-N    		 Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1; Cc1ccc(c
    c1)CSc2ncn(n2)c3ccccc3; c1cccc(c1)n2cnc(
    n2)SCc3ccc(cc3)C    		 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole
    43356
    XRQ    		 1 C22 H16 N4 O3 InChI=1S/C22H16N4O3/c27-2
    2(17-11-13-19(14-12-17)26
    (28)29)23-21-15-20(16-7-3
    -1-4-8-16)24-25(21)18-9-5
    -2-6-10-18/h1-15H,(H,23,2
    7);
    KIALCSMRIHRFPL-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccc
    (cc4)N(=O)=O; O=C(Nc1cc(nn1c2ccccc2)c3cc
    ccc3)c4ccc(cc4)[N](=O)=O    		 VU29;
    N-(1,3-Diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide;
    ~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide
    43357
    XRR
    CHEMBL4759798    		 1 C19 H20 N4 O6 S2 InChI=1S/C19H20N4O6S2/c20
    -19-22-15(26)11-7-10(31-1
    7(11)23-19)3-1-2-9-6-13(3
    0-8-9)16(27)21-12(18(28)2
    9)4-5-14(24)25/h6-8,12H,1
    -5H2,(H,21,27)(H,24,25)(H
    ,28,29)(H3,20,22,23,26)/t
    12-/m0/s1;
    QXWUFUZJYLBZQF-LBPRGKRZSA-N    		 c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCC
    c2cc3c(s2)N=C(NC3=O)N; NC1=Nc2sc(CCCc3cs
    c(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=
    O)N1; O=C(O)C(CCC(=O)O)NC(=O)c1cc(cs1)CC
    Cc1cc2C(=O)NC(N)=Nc2s1; c1c(csc1C(=O)NC(
    CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N
    ; NC1=Nc2sc(CCCc3csc(c3)C(=O)N[CH](CCC(O
    )=O)C(O)=O)cc2C(=O)N1    		 N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
    43358
    XRS
    CHEMBL2312565
    ZINC000095594541    		 19 C10 H19 N3 O InChI=1S/C10H19N3O/c1-9(1
    2(2)3)5-8-14-10-11-6-7-13
    (10)4/h6-7,9H,5,8H2,1-4H3
    /t9-/m1/s1;
    VPQCJEWNIYWNLE-SECBINFHSA-N    		 O(c1nccn1C)CCC(N(C)C)C; CC(CCOc1nccn1C)N
    (C)C; C[C@H](CCOc1nccn1C)N(C)C; C[CH](CC
    Oc1nccn1C)N(C)C    		 (2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2-amine
    43359
    XRT    		 1 C20 H22 Br N3 O InChI=1S/C20H22BrN3O/c1-2
    2-20(25)10-11-24-14-16(18
    -4-2-3-5-19(18)24)13-23-1
    2-15-6-8-17(21)9-7-15/h2-
    9,14,23H,10-13H2,1H3,(H,2
    2,25);
    KSZKVCZXASDIAD-UHFFFAOYSA-N    		 CNC(=O)CCn1cc(c2c1cccc2)CNCc3ccc(cc3)Br;
    CNC(=O)CCn1cc(CNCc2ccc(Br)cc2)c3ccccc13
    ; Brc1ccc(cc1)CNCc1cn(CCC(=O)NC)c2ccccc2
    1    		 3-[3-({[(4-bromophenyl)methyl]amino}methyl)-1H-indol-1-yl]-N-methylpropanamide
    43360
    XRU    		 2 C22 H36 Cl N5 O2 InChI=1S/C22H36ClN5O2/c1-
    5-26(6-2)14-12-24-21(29)1
    9-15-17(9-10-20(19)23)25-
    22(30)28-13-11-18(16-28)2
    7(7-3)8-4/h9-10,15,18H,5-
    8,11-14,16H2,1-4H3,(H,24,
    29)(H,25,30)/t18-/m0/s1;
    HXBOSXZAYFFVMO-SFHVURJKSA-N    		 CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[CH](C2)N(
    CC)CC)ccc1Cl; CCN(CC)CCNC(=O)c1cc(NC(=O)
    N2CC[C@@H](C2)N(CC)CC)ccc1Cl; CCN(CC)CCN
    C(=O)c1cc(ccc1Cl)NC(=O)N2CCC(C2)N(CC)CC;
    O=C(Nc1cc(C(=O)NCCN(CC)CC)c(Cl)cc1)N1CC
    C(C1)N(CC)CC; CCN(CC)CCNC(=O)c1cc(ccc1Cl
    )NC(=O)N2CC[C@@H](C2)N(CC)CC    		 (3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
    43361
    XRV    		 2 C15 H12 F N7 InChI=1S/C15H12FN7/c16-11
    -1-3-12(4-2-11)23-8-9(7-1
    8-23)5-10-6-13(17)19-15-1
    4(10)20-22-21-15/h1-4,6-8
    H,5H2,(H3,17,19,20,21,22);
    JHOLDMZREIBHGM-UHFFFAOYSA-N    		 c1cc(ccc1n2cc(cn2)Cc3cc(nc4c3[nH]nn4)N)F
    ; c1(ccc(cc1)n2cc(cn2)Cc3cc(nc4c3nnn4)N)
    F; Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc
    4n1    		 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    43362
    XRX
    CHEMBL2312568    		 32 C9 H20 N2 O2 InChI=1S/C9H20N2O2/c1-8(1
    0(2)3)6-7-13-9(12)11(4)5/
    h8H,6-7H2,1-5H3/t8-/m1/s1;
    VVGQXMCHKFOTKZ-MRVPVSSYSA-N    		 CC(CCOC(=O)N(C)C)N(C)C; C[CH](CCOC(=O)N(
    C)C)N(C)C; O=C(OCCC(N(C)C)C)N(C)C; C[C@H
    ](CCOC(=O)N(C)C)N(C)C    		 3-(dimethylamino)butyl dimethylcarbamate
    43363
    XRZ    		 1 C27 H28 Cl N5 O4 InChI=1S/C27H28ClN5O4/c1-
    31(14-18-3-4-21(13-29)23(
    28)11-18)25(34)15-33-17-3
    0-24-6-5-20(12-22(24)27(3
    3)36)19-7-9-32(10-8-19)26
    (35)16-37-2/h3-6,11-12,17
    ,19H,7-10,14-16H2,1-2H3;
    CSGIAQJITLUEOL-UHFFFAOYSA-N    		 CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(c
    c3C2=O)C4CCN(CC4)C(=O)COC; O=C(COC)N1CCC
    (CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(C
    l)c3)C(=O)c2c1; COCC(=O)N1CCC(CC1)c2ccc3
    N=CN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c
    3c2    		 N-[(3-chloro-4-cyanophenyl)methyl]-2-{6-[1-(methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3(4H)-yl}-N-methylacetamide
    43364
    XS0    		 2 C18 H18 Cl I N6 O4 InChI=1S/C18H18ClIN6O4/c1
    -21-16(29)13-11(27)12(28)
    17(30-13)26-7-23-10-14(24
    -18(19)25-15(10)26)22-6-8
    -3-2-4-9(20)5-8/h2-5,7,11
    -13,17,27-28H,6H2,1H3,(H,
    21,29)(H,22,24,25)/t11-,1
    2+,13-,17+/m0/s1;
    IPSYPUKKXMNCNQ-PFHKOEEOSA-N    		 CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    NCc4cccc(I)c4)nc(Cl)nc23; CNC(=O)C1C(C(C
    (O1)n2cnc3c2nc(nc3NCc4cccc(c4)I)Cl)O)O;
    CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cn
    c3c2nc(nc3NCc4cccc(c4)I)Cl)O)O; CNC(=O)[
    C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc
    4cccc(I)c4)nc(Cl)nc23    		 namodenoson;
    (2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide;
    CF102;
    Cl-IB-MECA
    43365
    XS1
    CHEMBL4861370    		 4 C30 H32 N8 O InChI=1S/C30H32N8O/c31-28
    -15-26(29-30(34-28)36-37-
    35-29)25-9-10-32-23-13-21
    (11-19-5-2-1-3-6-19)27(14
    -23)39-24-8-4-7-20(12-24)
    17-38-18-22(25)16-33-38/h
    1-8,12,15-16,18,21,23,25,
    27,32H,9-11,13-14,17H2,(H
    3,31,34,35,36,37)/t21-,23
    -,25-,27+/m0/s1;
    AZDBWGCCPWIFEF-NTYBTQPHSA-N    		 c1ccc(cc1)C[C@H]2C[C@H]3C[C@H]2Oc4cccc(c
    4)Cn5cc(cn5)[C@H](CCN3)c6cc(nc7c6nn[nH]7
    )N; Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc
    4)[C@@H](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH
    ]c7n1; c67C(c1cc(nc2c1nnn2)N)CCNC3CC(C(C
    3)Cc4ccccc4)Oc5cccc(c5)Cn(c6)nc7; Nc1cc(
    [CH]2CCN[CH]3C[CH](Cc4ccccc4)[CH](C3)Oc5
    cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1; c1ccc(cc
    1)CC2CC3CC2Oc4cccc(c4)Cn5cc(cn5)C(CCN3)c
    6cc(nc7c6nn[nH]7)N    		 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    43366
    XS2    		 0 C26 H44 O17 S4 InChI=1S/C26H44O17S4/c1-3
    8-22-17(33)13(29)8(3-39-2
    2)44-24-19(35)15(31)10(5-
    41-24)46-26-21(37)16(32)1
    1(6-43-26)47-25-20(36)14(
    30)9(4-42-25)45-23-18(34)
    12(28)7(27)2-40-23/h7-37H
    ,2-6H2,1H3/t7?,8-,9?,10-,
    11-,12?,13+,14?,15+,16+,1
    7-,18?,19-,20?,21-,22+,23
    ?,24+,25?,26+/m1/s1;
    MQRAMLPDLLEUIE-FUWKBOSUSA-N    		 CO[C@H]1OC[C@@H](S[C@@H]2OC[C@@H](S[C@@H
    ]3OC[C@@H](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C
    4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]
    (O)[C@H]1O; CO[C@@H]1[C@@H]([C@H]([C@@H]
    (CO1)S[C@H]2[C@@H]([C@H]([C@@H](CO2)S[C@
    H]3[C@@H]([C@H]([C@@H](CO3)S[C@@H]4[C@H]
    ([C@H]([C@H](CO4)S[C@H]5[C@H]([C@H]([C@@
    H](CO5)O)O)O)O)O)O)O)O)O)O)O; S(C2COC(SC
    1C(O)C(O)C(OC)OC1)C(O)C2O)C5OCC(SC4OCC(S
    C3OCC(O)C(O)C3O)C(O)C4O)C(O)C5O; COC1C(C
    (C(CO1)SC2C(C(C(CO2)SC3C(C(C(CO3)SC4C(C(
    C(CO4)SC5C(C(C(CO5)O)O)O)O)O)O)O)O)O)O)O
    ; CO[CH]1OC[CH](S[CH]2OC[CH](S[CH]3OC[CH
    ](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C4O)[CH](O
    )[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE
    43367
    XS4    		 2 C35 H42 N10 O3 InChI=1S/C35H42N10O3/c1-3
    5(2,3)41-34(46)40-32-30(2
    4-15-28(47-4)18-29(16-24)
    48-5)17-25-19-36-33(39-31
    (25)38-32)37-20-26-22-45(
    43-42-26)27-11-13-44(14-1
    2-27)21-23-9-7-6-8-10-23/
    h6-10,15-19,22,27H,11-14,
    20-21H2,1-5H3,(H3,36,37,3
    8,39,40,41,46);
    ICLLNANNWBTXCO-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(n
    n3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC;
    COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5C
    CN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C    		 1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
    43368
    XS5    		 1 C20 H16 Cl F N4 O3 InChI=1S/C20H16ClFN4O3/c1
    -26-19(24-25-20(26)27)10-
    28-18-8-16(21)11(9-23)6-1
    5(18)14-7-13(4-5-17(14)22
    )29-12-2-3-12/h4-8,12H,2-
    3,10H2,1H3,(H,25,27);
    FUYSSUNMLZTNTR-UHFFFAOYSA-N    		 CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)
    ccc3F)C#N; Fc1ccc(OC2CC2)cc1c1cc(C#N)c(C
    l)cc1OCC1=NNC(=O)N1C; CN1C(=NNC1=O)COc2c
    c(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl    		 (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
    43369
    XS6
    CHEMBL77840
    ZINC000013725116    		 7 C9 H21 N3 O2 InChI=1S/C9H21N3O2/c10-6-
    4-8-11-7-3-1-2-5-9(13)12-
    14/h11,14H,1-8,10H2,(H,12
    ,13);
    BREASWSBOVLQOH-UHFFFAOYSA-N    		 NCCCNCCCCCC(=O)NO; C(CCNCCCCCC(NO)=O)N;
    C(CCC(=O)NO)CCNCCCN    		 6-[(3-aminopropyl)amino]-N-hydroxyhexanamide
    43370
    XS8    		 2 C9 H10 F N O InChI=1S/C9H10FNO/c10-6-1
    -2-9-7(5-6)8(11)3-4-12-9/
    h1-2,5,8H,3-4,11H2/t8-/m0
    /s1;
    WVQYSVLMDHXHOV-QMMMGPOBSA-N    		 N[CH]1CCOc2ccc(F)cc12; c1cc2c(cc1F)C(CCO
    2)N; N[C@H]1CCOc2ccc(F)cc12; c1cc2c(cc1F
    )[C@H](CCO2)N    		 (4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine
    43371
    XS9
    CHEMBL118987
    ZINC000049877340    		 8 C40 H64 O8 InChI=1S/C40H64O8/c1-7-9-
    11-13-15-17-19-21-32(42)4
    7-36-28(4)39(46)30(24-29(
    26-41)25-38(45)31(39)23-2
    7(3)35(38)44)34-37(5,6)40
    (34,36)48-33(43)22-20-18-
    16-14-12-10-8-2/h23-24,28
    ,30-31,34,36,41,45-46H,7-
    22,25-26H2,1-6H3/t28-,30+
    ,31-,34-,36-,38+,39-,40-/
    m1/s1;
    DGOSGFYDFDYMCW-OEFRVDPMSA-N    		 CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H]
    (C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]
    4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C; CCCCCCCC
    CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)C
    O)C4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C; CCCCC
    CCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H
    ](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@@H
    ]4C(C)(C)[C@]14OC(=O)CCCCCCCCC; CCCCCCCC
    CC(=O)O[CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[
    C]3(O)[CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14O
    C(=O)CCCCCCCCC; CCCCCCCCCC(=O)OC12C(C3C=
    C(CO)CC4(O)C(=O)C(C)=CC4C3(O)C(C)C1OC(=O
    )CCCCCCCCC)C2(C)C    		 (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(decanoyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate
    43372
    XSA
    CHEMBL5220603    		 1 C6 H15 B N2 O4 InChI=1S/C6H15BN2O4/c8-3-
    4-9-5(6(10)11)1-2-7(12)13
    /h5,9,12-13H,1-4,8H2,(H,1
    0,11)/t5-/m1/s1;
    KLPDWPAGBCOYKE-RXMQYKEDSA-N    		 B(CCC(C(=O)O)NCCN)(O)O; C(C(O)=O)(NCCN)C
    CB(O)O; NCCN[C@H](CCB(O)O)C(O)=O; NCCN[C
    H](CCB(O)O)C(O)=O; B(CC[C@H](C(=O)O)NCCN
    )(O)O    		 (2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid
    43373
    XSB    		 1 C26 H25 F4 N7 O4 S InChI=1S/C26H25F4N7O4S/c1
    -15-32-34-37(33-15)14-17-
    8-20(26(28,29)30)4-2-16(1
    7)3-7-24(38)35-10-18-12-3
    6(13-19(18)11-35)25(39)22
    -6-5-21(9-23(22)27)42(31,
    40)41/h2-9,18-19H,10-14H2
    ,1H3,(H2,31,40,41);
    VROGQIVBHYOIKB-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2/C=C/C(=O)N3C[C@@H]4CN(
    C[C@H]4C3)C(=O)c5ccc(cc5F)[S](N)(=O)=O)C
    (F)(F)F)n1; Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)
    N3CC4CN(CC4C3)C(=O)c5ccc(cc5F)S(=O)(=O)N
    )C(F)(F)F; Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O
    )N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc(cc5F)
    S(=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1ccc(c(F
    )c1)C(=O)N1CC2CN(CC2C1)C(=O)/C=C/c1ccc(c
    c1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(Cc2cc(ccc
    2C=CC(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc(
    cc5F)[S](N)(=O)=O)C(F)(F)F)n1    		 3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide
    43374
    XSD    		 4 C22 H19 N7 O InChI=1S/C22H19N7O/c23-20
    -11-17(21-22(25-20)27-28-
    26-21)9-16-12-24-29(14-16
    )13-15-5-4-8-19(10-15)30-
    18-6-2-1-3-7-18/h1-8,10-1
    2,14H,9,13H2,(H3,23,25,26
    ,27,28);
    JLZLPZCRVBHNED-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cccc(c2)Cn3cc(cn3)Cc4cc(nc5
    c4nn[nH]5)N; c1(cc(ccc1)Cn4ncc(Cc2cc(N)n
    c3c2nnn3)c4)Oc5ccccc5; Nc1cc(Cc2cnn(Cc3c
    ccc(Oc4ccccc4)c3)c2)c5nn[nH]c5n1    		 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    43375
    XSE
    CHEMBL5315629    		 2 C21 H18 F N7 O S InChI=1S/C21H18FN7OS/c22-
    15-11-25-21(28-19(15)13-1
    -3-17-16(9-13)26-12-31-17
    )27-18-4-2-14(10-24-18)20
    (30)29-7-5-23-6-8-29/h1-4
    ,9-12,23H,5-8H2,(H,24,25,
    27,28);
    FXOGSEZDYASZGS-UHFFFAOYSA-N    		 O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1c
    c2ncsc2cc1; c1cc2c(cc1c3c(cnc(n3)Nc4ccc(
    cn4)C(=O)N5CCNCC5)F)ncs2; Fc1cnc(Nc2ccc(
    cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4    		 (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
    43376
    XSF    		 1 C26 H26 Cl F3 N4 O4 InChI=1S/C26H26ClF3N4O4/c
    1-16(35)33-9-7-18(8-10-33
    )19-4-6-22-20(12-19)25(37
    )34(15-31-22)14-24(36)32(
    2)13-17-3-5-21(27)23(11-1
    7)38-26(28,29)30/h3-6,11-
    12,15,18H,7-10,13-14H2,1-
    2H3;
    SEYPWJAXDVEKRI-UHFFFAOYSA-N    		 O=C(C)N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3
    ccc(Cl)c(OC(F)(F)F)c3)C(=O)c2c1; CC(=O)N
    1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(
    C)Cc4ccc(c(c4)OC(F)(F)F)Cl; CN(Cc1ccc(Cl
    )c(OC(F)(F)F)c1)C(=O)CN2C=Nc3ccc(cc3C2=O
    )C4CCN(CC4)C(C)=O    		 2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-{[4-chloro-3-(trifluoromethoxy)phenyl]methyl}-N-methylacetamide
    43377
    XSG    		 1 C23 H24 N6 InChI=1S/C23H24N6/c24-21-
    14-19(22-23(26-21)28-29-2
    7-22)17(15-6-2-1-3-7-15)1
    2-13-25-20-11-10-16-8-4-5
    -9-18(16)20/h1-9,14,17,20
    ,25H,10-13H2,(H3,24,26,27
    ,28,29)/t17-,20-/m1/s1;
    DVUSPTTWBXHBNF-YLJYHZDGSA-N    		 Nc1cc([CH](CCN[CH]2CCc3ccccc23)c4ccccc4)
    c5nn[nH]c5n1; c1ccc(cc1)[C@@H](CCN[C@@H]
    2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N; Nc1cc(
    [C@H](CCN[C@@H]2CCc3ccccc23)c4ccccc4)c5n
    n[nH]c5n1; C(NC2c1ccccc1CC2)CC(c3c4c(nc(
    N)c3)nnn4)c5ccccc5; c1ccc(cc1)C(CCNC2CCc
    3c2cccc3)c4cc(nc5c4nn[nH]5)N    		 7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    43378
    XSH    		 4 C21 H26 N6 O3 InChI=1S/C21H26N6O3/c1-3-
    5-16(24-13(2)28)20(29)27-
    10-8-14(9-11-27)12-30-17-
    7-4-6-15-18(17)19(22)26-2
    1(23)25-15/h1,4,6-7,14,16
    H,5,8-12H2,2H3,(H,24,28)(
    H4,22,23,25,26)/t16-/m1/s
    1;
    KEUMDTOQJJKEPR-MRXNPFEDSA-N    		 CC(=O)N[C@H](CC#C)C(=O)N1CCC(CC1)COc2ccc
    c3c2c(nc(n3)N)N; CC(=O)N[C@H](CC#C)C(=O)
    N1CCC(CC1)COc2cccc3nc(N)nc(N)c23; CC(=O)
    N[CH](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)
    nc(N)c23; CC(=O)NC(CC#C)C(=O)N1CCC(CC1)C
    Oc2cccc3c2c(nc(n3)N)N    		 ~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide
    43379
    XSI    		 1 C21 H23 N5 O6 S InChI=1S/C21H23N5O6S/c22-
    21-25-17(29)13-9-12(33-19
    (13)26-21)4-2-1-3-11-5-6-
    14(23-10-11)18(30)24-15(2
    0(31)32)7-8-16(27)28/h5-6
    ,9-10,15H,1-4,7-8H2,(H,24
    ,30)(H,27,28)(H,31,32)(H3
    ,22,25,26,29)/t15-/m0/s1;
    BKEFFQOOMQZMDH-HNNXBMFYSA-N    		 c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)
    NC(CCC(=O)O)C(=O)O; NC1=Nc2sc(CCCCc3ccc(
    nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O
    )N1; c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)
    C(=O)N[C@@H](CCC(=O)O)C(=O)O; O=C(O)C(CC
    C(=O)O)NC(=O)c1ccc(cn1)CCCCc1cc2C(=O)NC(
    N)=Nc2s1; NC1=Nc2sc(CCCCc3ccc(nc3)C(=O)N
    [CH](CCC(O)=O)C(O)=O)cc2C(=O)N1    		 N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid
    43380
    XSK    		 1 C22 H20 F3 N5 O4 InChI=1S/C22H20F3N5O4/c23
    -22(24,25)34-17-4-2-16(3-
    5-17)33-12-20(31)29-8-14-
    10-30(11-15(14)9-29)21(32
    )13-1-6-18-19(7-13)27-28-
    26-18/h1-7,14-15H,8-12H2,
    (H,26,27,28);
    HVULMZFELFVBMC-UHFFFAOYSA-N    		 c1cc(ccc1OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C
    (=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F; FC(F)(
    F)Oc1ccc(OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C
    (=O)c4ccc5[nH]nnc5c4)cc1; c1cc(ccc1OCC(=
    O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)
    OC(F)(F)F; FC(F)(F)Oc1ccc(OCC(=O)N2C[CH]
    3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1;
    FC(F)(F)Oc1ccc(cc1)OCC(=O)N1CC2CN(CC2C1)
    C(=O)c1cc2nn[NH]c2cc1    		 1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one
    43381
    XSL    		 1 C16 H15 F3 N O5 P InChI=1S/C16H15F3NO5P/c17
    -12-6-2-1-5-11(12)16(18,1
    9)10-20-15(21)9-25-13-7-3
    -4-8-14(13)26(22,23)24/h1
    -8H,9-10H2,(H,20,21)(H2,2
    2,23,24);
    CHCODIRNBLMWLY-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccc
    cc2F; c1ccc(c(c1)C(CNC(=O)COc2ccccc2P(=O
    )(O)O)(F)F)F    		 [2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
    43382
    XSM
    CHEMBL5219273    		 1 C8 H14 B N3 O4 InChI=1S/C8H14BN3O4/c13-8
    (14)7(1-2-9(15)16)11-4-6-
    3-10-5-12-6/h3,5,7,11,15-
    16H,1-2,4H2,(H,10,12)(H,1
    3,14)/t7-/m1/s1;
    JBISBMUZBNLAPG-SSDOTTSWSA-N    		 c1c(ncn1)CNC(C(O)=O)CCB(O)O; B(CC[C@H](C
    (=O)O)NCc1c[nH]cn1)(O)O; OB(O)CC[C@@H](N
    Cc1c[nH]cn1)C(O)=O; B(CCC(C(=O)O)NCc1c[n
    H]cn1)(O)O; OB(O)CC[CH](NCc1c[nH]cn1)C(O
    )=O    		 (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid
    43383
    XSN
    ZINC000002516163    		 0 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-2(4(
    6)9)1-3(7)8/h2H,1,5H2,(H2
    ,6,9)(H,7,8)/t2-/m0/s1;
    PMLJIHNCYNOQEQ-REOHCLBHSA-N    		 C([C@@H](C(=O)N)N)C(=O)O; O=C(N)C(N)CC(=
    O)O; N[C@@H](CC(O)=O)C(N)=O; N[CH](CC(O)
    =O)C(N)=O; C(C(C(=O)N)N)C(=O)O    		 L-alpha-asparagine
    43384
    XSO    		 2 C21 H22 F N5 O6 S InChI=1S/C21H22FN5O6S/c22
    -13-7-10(9-24-16(13)18(31
    )25-14(20(32)33)5-6-15(28
    )29)3-1-2-4-11-8-12-17(30
    )26-21(23)27-19(12)34-11/
    h7-9,14H,1-6H2,(H,25,31)(
    H,28,29)(H,32,33)(H3,23,2
    6,27,30)/t14-/m0/s1;
    USGRXMVHCFOWQP-AWEZNQCLSA-N    		 c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)CCCC
    c2cc3c(s2)NC(=NC3=O)N; NC1=NC(=O)c2cc(CC
    CCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F
    )c3)sc2N1; c1c(cnc(c1F)C(=O)N[C@@H](CCC(
    =O)O)C(=O)O)CCCCc2cc3c(s2)NC(=NC3=O)N; N
    C1=NC(=O)c2cc(CCCCc3cnc(C(=O)N[CH](CCC(O
    )=O)C(O)=O)c(F)c3)sc2N1; O=C(O)C(CCC(=O)
    O)NC(=O)c1ncc(cc1F)CCCCc1cc2C(=O)N=C(N)N
    c2s1    		 N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid
    43385
    XSP    		 1 C3 H5 O7 P InChI=1S/C3H5O7P/c4-1-2(3
    (5)6)10-11(7,8)9/h1-2H,(H
    ,5,6)(H2,7,8,9)/t2-/m1/s1;
    KBLQTRXAGCIRPZ-UWTATZPHSA-N    		 OC(=O)[CH](O[P](O)(O)=O)C=O; C(=O)[C@H](
    C(=O)O)OP(=O)(O)O; OC(=O)[C@H](O[P](O)(O
    )=O)C=O; O=P(OC(C=O)C(=O)O)(O)O; C(=O)C(
    C(=O)O)OP(=O)(O)O    		 (2R)-3-oxo-2-(phosphonooxy)propanoic acid;
    D-tartronate semialdehyde 2-phosphate
    43386
    XSQ    		 1 C17 H17 N3 O2 InChI=1S/C17H17N3O2/c1-20
    -16(18-19-17(20)21)13-8-1
    2-4-2-3-5-14(12)15(9-13)2
    2-10-11-6-7-11/h2-5,8-9,1
    1H,6-7,10H2,1H3,(H,19,21);
    SIGMUVUDETZLCJ-UHFFFAOYSA-N    		 CN1C(=NNC1=O)c2cc3ccccc3c(c2)OCC4CC4; O=
    C1NN=C(c2cc(OCC3CC3)c3ccccc3c2)N1C; CN1C
    (=O)NN=C1c2cc(OCC3CC3)c4ccccc4c2    		 (5M)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    43387
    XSR    		 1 C39 H47 F3 N3 O5 Si InChI=1S/C39H46F3N3O5Si/c
    1-4-5-6-7-19-49-21-22-50-
    20-14-43-38(46)34-35(40)3
    2(33(39(47)48)36(41)37(34
    )42)31-27-12-10-25(44-15-
    8-16-44)23-29(27)51(2,3)3
    0-24-26(11-13-28(30)31)45
    -17-9-18-45/h10-13,23-24H
    ,4-9,14-22H2,1-3H3,(H-,43
    ,46,47,48)/p+1;
    ZQPHKFANJCSITK-UHFFFAOYSA-O    		 O=C(O)c1c(F)c(F)c(C(=O)NCCOCCOCCCCCC)c(F
    )c1C=1c2ccc(cc2[Si](C)(C)C2=CC(\C=CC=12)
    =[N+]1/CCC1)N1CCC1; CCCCCCOCCOCCNC(=O)c1
    c(c(c(c(c1F)F)C(=O)O)C2=C3C=CC(=[N+]4CCC
    4)C=C3[Si](c5c2ccc(c5)N6CCC6)(C)C)F; CCC
    CCCOCCOCCNC(=O)c1c(F)c(F)c(C(O)=O)c(c1F)
    C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5C
    CC5)=[N+]6C[CH2]C6    		 1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium
    43388
    XSS    		 1 C37 H44 F6 N6 O9 S InChI=1S/C37H44F6N6O9S/c1
    -33(2,37(41,42)43)58-32(5
    3)46-24-11-9-7-5-6-8-10-2
    0-18-35(20,31(52)48-59(54
    ,55)34(3)14-15-34)47-28(5
    0)26-17-22(19-49(26)30(24
    )51)57-29-27(36(38,39)40)
    44-25-16-21(56-4)12-13-23
    (25)45-29/h8,10,12-13,16,
    20,22,24,26H,5-7,9,11,14-
    15,17-19H2,1-4H3,(H,46,53
    )(H,47,50)(H,48,52)/b10-8
    -/t20-,22-,24+,26+,35-/m1
    /s1;
    OJOOKWRLZOVJGU-SFBXLYIVSA-N    		 CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=
    C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O
    )N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)
    OC(C)(C)C(F)(F)F; COc1ccc2nc(O[CH]3C[CH]
    4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O
    )C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C
    )C(F)(F)F)c(nc2c1)C(F)(F)F; C46C(NC(C1N(
    CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(
    CCCCCC=C4)NC(=O)OC(C)(C)C(F)(F)F)=O)=O)(
    C(NS(C5(CC5)C)(=O)=O)=O)C6; CC1(CC1)S(=O
    )(=O)NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4
    C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC
    (=O)OC(C)(C)C(F)(F)F; COc1ccc2nc(O[C@@H]
    3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H
    ]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6
    )NC(=O)OC(C)(C)C(F)(F)F)c(nc2c1)C(F)(F)F    		 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate;
    NR01-129
    43389
    XSU    		 1 C27 H33 N7 O5 InChI=1S/C27H33N7O5/c35-2
    5(19-9-22(18-1-2-18)28-24
    (10-19)39-16-17-3-7-38-8-
    4-17)32-11-20-13-33(14-21
    (20)12-32)27(37)31-5-6-34
    -23(15-31)29-30-26(34)36/
    h9-10,17-18H,1-8,11-16H2,
    (H,30,36);
    CZWMMPQDGTYEQK-UHFFFAOYSA-N    		 O=C1NN=C2CN(CCN12)C(=O)N3CC4=C(C3)CN(C4)
    C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C1NN
    =C2CN(CCN21)C(=O)N1CC=2CN(CC=2C1)C(=O)c1
    cc(OCC2CCOCC2)nc(c1)C1CC1; c1c(cc(nc1C2C
    C2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O
    )N6CCN7C(=NNC7=O)C6    		 (4R)-7-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
    43390
    XSV    		 1 C38 H44 F6 N6 O9 S InChI=1S/C38H44F6N6O9S/c1
    -34(15-16-34)60(55,56)49-
    32(53)36-19-21(36)9-6-4-3
    -5-7-10-25(47-33(54)59-35
    (13-8-14-35)38(42,43)44)3
    1(52)50-20-23(18-27(50)29
    (51)48-36)58-30-28(37(39,
    40)41)45-26-17-22(57-2)11
    -12-24(26)46-30/h6,9,11-1
    2,17,21,23,25,27H,3-5,7-8
    ,10,13-16,18-20H2,1-2H3,(
    H,47,54)(H,48,51)(H,49,53
    )/b9-6-/t21-,23-,25+,27+,
    36-/m1/s1;
    KWAMFFSETRPXMK-KWYJPSOSSA-N    		 COc1ccc2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CC
    CCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)
    C6(C)CC6)NC(=O)OC7(CCC7)C(F)(F)F)c(nc2c1
    )C(F)(F)F; CC1(CC1)S(=O)(=O)NC(=O)C23CC2
    C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc6c
    c(ccc6n5)OC)C(F)(F)F)NC(=O)OC7(CCC7)C(F)
    (F)F; C47C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)O
    C)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5(CC
    C5)C(F)(F)F)=O)=O)(C(NS(C6(CC6)C)(=O)=O)
    =O)C7; CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C
    @H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@
    H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F
    )NC(=O)OC7(CCC7)C(F)(F)F; COc1ccc2nc(O[C
    @@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[
    C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C
    )CC6)NC(=O)OC7(CCC7)C(F)(F)F)c(nc2c1)C(F
    )(F)F    		 1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate;
    NR02-59
    43391
    XSX    		 0 C13 H20 N3 O11 P InChI=1S/C13H20N3O11P/c14
    -6(12(20)21)1-3-15-8(17)2
    -4-16(13(15)22)11-10(19)9
    (18)7(27-11)5-26-28(23,24
    )25/h2,4,6-7,9-11,18-19H,
    1,3,5,14H2,(H,20,21)(H2,2
    3,24,25)/t6-,7-,9-,10-,11
    -/m1/s1;
    CJKRCYMKRHIIKR-JBSYKWBFSA-N    		 C1=CN(C(=O)N(C1=O)CC[C@H](C(=O)O)N)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    N[C@H](CCN1C(=O)C=CN([C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O;
    C1=CN(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O
    2)COP(=O)(O)O)O)O; N[CH](CCN1C(=O)C=CN([
    CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1
    =O)C(O)=O; O=C(O)C(N)CCN1C(=O)C=CN(C1=O)
    C1OC(COP(=O)(O)O)C(O)C1O    		 3-[(3R)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate)
    43392
    XSY    		 1 C39 H47 F3 N6 O9 S InChI=1S/C39H47F3N6O9S/c1
    -37(12-13-37)58(53,54)47-
    35(51)38-19-23(38)8-6-4-3
    -5-7-9-28(45-36(52)57-25-
    15-21-14-22(21)16-25)34(5
    0)48-20-26(18-30(48)32(49
    )46-38)56-33-31(39(40,41)
    42)43-29-17-24(55-2)10-11
    -27(29)44-33/h6,8,10-11,1
    7,21-23,25-26,28,30H,3-5,
    7,9,12-16,18-20H2,1-2H3,(
    H,45,52)(H,46,49)(H,47,51
    )/b8-6-/t21-,22+,23-,25+,
    26-,28+,30+,38-/m1/s1;
    CEAGGSVWMLUKOY-HDLCAPKFSA-N    		 COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@
    H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[
    S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H
    ]8C7)c(nc2c1)C(F)(F)F; CC1(CC1)S(=O)(=O)
    NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4C(=O)
    N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)O
    C7CC8CC8C7; CC1(CC1)S(=O)(=O)NC(=O)[C@@]
    23C[C@H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H]
    (C[C@H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F
    )(F)F)NC(=O)OC7C[C@H]8C[C@H]8C7; COc1ccc
    2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[
    CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC
    6)NC(=O)OC7C[CH]8C[CH]8C7)c(nc2c1)C(F)(F
    )F; C48C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)
    nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5CC6C(
    C5)C6)=O)=O)(C(NS(C7(CC7)C)(=O)=O)=O)C8    		 (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
    43393
    XSZ    		 1 C20 H23 Cl N4 O3 InChI=1S/C20H23ClN4O3/c1-
    20(2,3)14-5-12(7-22)15(21
    )6-17(14)28-11-18-23-8-16
    (25(18)4)19(26)24-13-9-27
    -10-13/h5-6,8,13H,9-11H2,
    1-4H3,(H,24,26);
    JPNUGKISBPDCQB-UHFFFAOYSA-N    		 O=C(NC1COC1)c1cnc(COc2cc(Cl)c(C#N)cc2C(C
    )(C)C)n1C; CC(C)(C)c1cc(c(cc1OCc2ncc(n2C
    )C(=O)NC3COC3)Cl)C#N; Cn1c(COc2cc(Cl)c(c
    c2C(C)(C)C)C#N)ncc1C(=O)NC3COC3    		 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-N-(oxetan-3-yl)-1H-imidazole-5-carboxamide
    43394
    XT0
    ZINC000584905740    		 8 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c22-1
    2-17-7-3-4-8-20(17)27-21-
    10-9-15(11-19(21)26)13-25
    -14-18(23-24-25)16-5-1-2-
    6-16/h3-4,7-11,14,16,26H,
    1-2,5-6,13H2;
    JZCMMIRMZDKLJY-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4C
    CCC4; Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccc
    cc4C#N    		 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile;
    PT512
    43395
    XT1
    CHEMBL443145
    ZINC000085601555    		 1 C45 H70 O13 InChI=1S/C45H70O13/c1-25-
    21-35(56-45(23-25)36(47)1
    3-12-32(55-45)24-42(7,51)
    41(49)50)26(2)10-11-31-15
    -17-43(54-31)18-16-34-40(
    57-43)37(48)30(6)39(53-34
    )33(46)22-28(4)38-27(3)14
    -19-44(58-38)29(5)9-8-20-
    52-44/h10-11,23,26-29,31-
    40,46-48,51H,6,8-9,12-22,
    24H2,1-5,7H3,(H,49,50)/b1
    1-10+/t26-,27-,28+,29-,31
    +,32+,33+,34-,35+,36-,37-
    ,38+,39+,40-,42-,43-,44-,
    45-/m1/s1;
    CLBIEZBAENPDFY-HNXGFDTJSA-N    		 C[C@@H]1CC[C@]2([C@@H](CCCO2)C)O[C@@H]1[
    C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4
    [C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@
    @H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@
    H](O7)C[C@](C)(C(=O)O)O)O)C)O)O; C[C@@H]
    1CC[C@@]2(OCCC[C@H]2C)O[C@@H]1[C@@H](C)C
    [C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](
    O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@
    @H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[
    C@H]4[C@H](O)C3=C; C[CH]1CC[C]2(OCCC[CH]
    2C)O[CH]1[CH](C)C[CH](O)[CH]3O[CH]4CC[C]
    5(CC[CH](O5)C=C[CH](C)[CH]6CC(=C[C]7(O[C
    H](CC[CH]7O)C[C](C)(O)C(O)=O)O6)C)O[CH]4
    [CH](O)C3=C; CC1CCC2(C(CCCO2)C)OC1C(C)CC
    (C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C
    6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)
    O)O; O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/
    C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C
    )C5OC4(OCCCC4C)CCC5C)CC6)C)C(O)CC7    		 (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid;
    DINOPHYSISTOXIN-1
    43396
    XT2
    ZINC000098209619    		 1 C44 H68 O13 InChI=1S/C44H68O13/c1-25-
    21-35(56-44(23-25)36(46)1
    4-13-31(54-44)24-41(6,50)
    40(48)49)26(2)11-12-30-15
    -18-42(53-30)19-16-34-39(
    57-42)37(47)29(5)38(52-34
    )32(45)22-27(3)33-10-7-17
    -43(55-33)28(4)9-8-20-51-
    43/h11-12,23,26-28,30-39,
    45-47,50H,5,7-10,13-22,24
    H2,1-4,6H3,(H,48,49)/b12-
    11+/t26-,27+,28+,30+,31+,
    32+,33+,34-,35+,36-,37-,3
    8+,39-,41-,42-,43-,44-/m1
    /s1;
    BRFKTXCAUCYQBT-AKHROESGSA-N    		 CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3
    )CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CC
    C(O7)CC(C)(C(=O)O)O)O)C)O)O; C[C@@H](C[C
    @H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3
    )\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@@H
    ](CC[C@H]5O)C[C@@](C)(O)C(O)=O)O4)C)O[C@
    H]2[C@H](O)C1=C)[C@@H]6CCC[C@@]7(OCCC[C@
    @H]7C)O6; O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)
    C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O
    )CC(C)C5OC4(OCCCC4C)CCC5)CC6)C)C(O)CC7;
    C[CH](C[CH](O)[CH]1O[CH]2CC[C]3(CC[CH](O
    3)C=C[CH](C)[CH]4CC(=C[C]5(O[CH](CC[CH]5
    O)C[C](C)(O)C(O)=O)O4)C)O[CH]2[CH](O)C1=
    C)[CH]6CCC[C]7(OCCC[CH]7C)O6; C[C@H]1CCC
    O[C@@]12CCC[C@H](O2)[C@@H](C)C[C@@H]([C@
    @H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4
    )CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[
    C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O
    )O)O)O)C)O)O    		 (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[( 2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]p yran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid;
    DINOPHYSISTOXIN-2
    43397
    XT3
    ZINC000584905735    		 8 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c23-1
    3-18-8-4-5-9-21(18)28-22-
    11-10-16(12-20(22)27)14-2
    6-15-19(24-25-26)17-6-2-1
    -3-7-17/h4-5,8-12,15,17,2
    7H,1-3,6-7,14H2;
    IXUICFFBXXUCFL-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4C
    CCCC4; Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4c
    cccc4C#N    		 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
    43398
    XT4    		 1 C37 H47 F3 N6 O9 S InChI=1S/C37H47F3N6O9S/c1
    -34(2,3)55-33(50)43-25-12
    -10-8-6-7-9-11-21-19-36(2
    1,32(49)45-56(51,52)35(4)
    15-16-35)44-29(47)27-18-2
    3(20-46(27)31(25)48)54-30
    -28(37(38,39)40)41-26-17-
    22(53-5)13-14-24(26)42-30
    /h9,11,13-14,17,21,23,25,
    27H,6-8,10,12,15-16,18-20
    H2,1-5H3,(H,43,50)(H,44,4
    7)(H,45,49)/b11-9-/t21-,2
    3-,25+,27+,36-/m1/s1;
    IYYDCFFQTJJOBE-NTPKMKHWSA-N    		 CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=
    C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O
    )N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)
    OC(C)(C)C; COc1ccc2nc(O[C@@H]3C[C@@H]4N(
    C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC
    4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C
    )(C)C)c(nc2c1)C(F)(F)F; C15CC1(NC(C4CC(O
    c3nc2c(cc(cc2)OC)nc3C(F)(F)F)CN4C(C(NC(O
    C(C)(C)C)=O)CCCCCC=C5)=O)=O)C(NS(C6(C)CC
    6)(=O)=O)=O; CC1(CC1)S(=O)(=O)NC(=O)C23C
    C2C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc
    6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC(C)(C)C;
    COc1ccc2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CC
    CCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)
    C6(C)CC6)NC(=O)OC(C)(C)C)c(nc2c1)C(F)(F)
    F    		 tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
    43399
    XT5
    ZINC000584905757    		 7 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-13
    -4-2-3-5-18(13)24-19-9-6-
    14(10-17(19)23)11-22-12-1
    6(20-21-22)15-7-8-15/h2-6
    ,9-10,12,15,23H,7-8,11H2,
    1H3;
    VWPWFFSOJLWTDA-UHFFFAOYSA-N    		 Cc1ccccc1Oc2ccc(Cn3cc(nn3)C4CC4)cc2O; Cc
    1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)C4CC4    		 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
    43400
    XT7
    CHEMBL5079592    		 2 C29 H36 N4 O2 S InChI=1S/C29H36N4O2S/c1-1
    8-6-7-23(33-24-15-30-16-2
    4)14-27(18)29(35)32-19(2)
    20-4-3-5-21(12-20)28-11-1
    0-26(36-28)17-31-22-8-9-2
    5(34)13-22/h3-7,10-12,14,
    19,22,24-25,30-31,33-34H,
    8-9,13,15-17H2,1-2H3,(H,3
    2,35)/t19-,22+,25-/m1/s1;
    IGVYCVBUHQMNRZ-RZTXVSJASA-N    		 CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c5
    ccc(CNC4CC(CC4)O)s5; Cc1ccc(cc1C(=O)NC(C
    )c2cccc(c2)c3ccc(s3)CNC4CCC(C4)O)NC5CNC5
    ; Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3cc
    c(s3)CN[C@H]4CC[C@H](C4)O)NC5CNC5; C[CH]
    (NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc
    (CN[CH]5CC[CH](O)C5)cc4; C[C@@H](NC(=O)c
    1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@H]
    5CC[C@@H](O)C5)cc4    		 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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