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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
    25401
    JXF
    ZINC000001621018    		 4 C16 H20 N2 O6 S InChI=1S/C16H20N2O6S/c1-1
    6(2)12(15(22)23)18-13(25-
    16)11(14(20)21)17-10(19)8
    -24-9-6-4-3-5-7-9/h3-7,11
    -13,18H,8H2,1-2H3,(H,17,1
    9)(H,20,21)(H,22,23)/t11-
    ,12-,13+/m0/s1;
    FJTUHYOOCYRLJI-RWMBFGLXSA-N    		 CC1(C(NC(S1)C(C(=O)O)NC(=O)COc2ccccc2)C(
    =O)O)C; CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC
    (=O)COc2ccccc2)C(O)=O; CC1([C@@H](N[C@H]
    (S1)[C@@H](C(=O)O)NC(=O)COc2ccccc2)C(=O)
    O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N
    C(=O)COc2ccccc2)C(O)=O    		 (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid
    25402
    JXG    		 1 C8 H13 N3 O6 S InChI=1S/C8H13N3O6S/c1-5-
    2-6(10-17-18(14,15)16)3-1
    1(4-12)7(5)8(9)13/h2,4,6-
    7,10H,3H2,1H3,(H2,9,13)(H
    ,14,15,16)/t6-,7+/m1/s1;
    DDVLLOCREWHCBP-RQJHMYQMSA-N    		 CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(
    =O)O; CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)
    O; OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O
    ; CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(
    =O)=O; CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)N
    O[S](O)(=O)=O    		 (2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide;
    ETX2514 bound form
    25403
    JXH    		 1 C10 H12 Br N5 O InChI=1S/C10H12BrN5O/c11-
    10-15-7-8(12)13-5-14-9(7)
    16(10)6-3-1-2-4-17-6/h5-6
    H,1-4H2,(H2,12,13,14)/t6-
    /m1/s1;
    FIUISBLUSBJAII-ZCFIWIBFSA-N    		 Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12; Nc1ncnc
    2n([C@H]3CCCCO3)c(Br)nc12; c1nc(c2c(n1)n
    (c(n2)Br)[C@H]3CCCCO3)N; c1nc(c2c(n1)n(c
    (n2)Br)C3CCCCO3)N    		 8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine
    25404
    JXI    		 4 C18 H22 N6 O InChI=1S/C18H22N6O/c1-23-
    11-14(12-6-4-3-5-7-12)20-
    16(23)9-8-15-21-17-13(18(
    25)22-15)10-19-24(17)2/h3
    -7,14,19H,8-11H2,1-2H3,(H
    ,21,22,25)/t14-/m0/s1;
    YWNHEXXUQYGDSR-AWEZNQCLSA-N    		 CN1C[C@H](N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c
    4ccccc4; CN1CC(N=C1CCC=1NC(=O)C=2CNN(C)C
    =2N=1)c1ccccc1; CN1C[CH](N=C1CCC2=NC3=C(
    CNN3C)C(=O)N2)c4ccccc4; CN1CC(N=C1CCC2=N
    C3=C(CNN3C)C(=O)N2)c4ccccc4    		 1-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-1,2,3,5-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    25405
    JXJ    		 2 C14 H19 N5 O9 S2 InChI=1S/C14H19N5O9S2/c1-
    13(2,19-28-30(24,25)26)8(
    5-20)17-10(21)9(7-6-29-12
    (15)16-7)18-27-14(3-4-14)
    11(22)23/h5-6,8,19H,3-4H2
    ,1-2H3,(H2,15,16)(H,17,21
    )(H,22,23)(H,24,25,26)/b1
    8-9-/t8-/m1/s1;
    IGCRMLSJLQPZRL-ZWJKEBRUSA-N    		 CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(
    CC1)C(O)=O)c2csc(N)n2)C=O; CC(C)([C@@H](
    C=O)NC(=O)/C(=N\OC1(CC1)C(=O)O)/c2csc(n2
    )N)NOS(=O)(=O)O; CC(C)(C(C=O)NC(=O)C(=NO
    C1(CC1)C(=O)O)c2csc(n2)N)NOS(=O)(=O)O; C
    C(C)(NO[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC
    1(CC1)C(O)=O)c2csc(N)n2)C=O    		 1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
    25406
    JXK    		 1 C8 H11 Br N6 InChI=1S/C8H11BrN6/c9-8-1
    4-5-6(11)12-4-13-7(5)15(8
    )3-1-2-10/h4H,1-3,10H2,(H
    2,11,12,13);
    PUSZSAUISWVTAT-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCN)N; NCCCn1c(Br
    )nc2c(N)ncnc12    		 9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
    25407
    JXL    		 6 C5 H6 B F3 N2 O2 InChI=1S/C5H6BF3N2O2/c1-1
    1-4(6(12)13)2-3(10-11)5(7
    ,8)9/h2,12-13H,1H3;
    XPUNXPPXMANQGF-UHFFFAOYSA-N    		 B(c1cc(nn1C)C(F)(F)F)(O)O; Cn1nc(cc1B(O)
    O)C(F)(F)F    		 [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid
    25408
    JXM
    CHEMBL4536755
    ZINC000114867562    		 1 C20 H23 F3 N4 O3 InChI=1S/C20H23F3N4O3/c21
    -20(22,23)16-6-7-26-18(29
    )12-17(25-8-10-30-11-9-25
    )24-19(26)27(16)13-15(28)
    14-4-2-1-3-5-14/h1-5,12,1
    5-16,28H,6-11,13H2/t15-,1
    6-/m0/s1;
    PZFUMOISBVVUGC-HOTGVXAUSA-N    		 O[CH](CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC
    3)C(F)(F)F)c4ccccc4; c1ccc(cc1)C(CN2C(CC
    N3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O; FC(F
    )(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O
    )c4ccccc4; O[C@@H](CN1[C@@H](CCN2C(=O)C=
    C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4; c1cc
    c(cc1)[C@H](CN2[C@@H](CCN3C2=NC(=CC3=O)N
    4CCOCC4)C(F)(F)F)O    		 (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
    25409
    JXN
    CHEMBL468633    		 1 C7 H8 Br N5 InChI=1S/C7H8BrN5/c1-2-13
    -6-4(12-7(13)8)5(9)10-3-1
    1-6/h3H,2H2,1H3,(H2,9,10,
    11);
    GACDSQLJMZANKT-UHFFFAOYSA-N    		 CCn1c(Br)nc2c(N)ncnc12; CCn1c2c(c(ncn2)N
    )nc1Br    		 8-bromanyl-9-ethyl-purin-6-amine
    25410
    JXO    		 4 C8 H6 Cl N3 InChI=1S/C8H6ClN3/c9-5-1-
    2-6-7(3-5)11-4-8(10)12-6/
    h1-4H,(H2,10,12);
    OBVIIEVSLRCJSF-UHFFFAOYSA-N    		 Nc1cnc2cc(Cl)ccc2n1; c1cc2c(cc1Cl)ncc(n2
    )N; Clc1ccc2nc(N)cnc2c1    		 6-chloroquinoxalin-2-amine
    25411
    JXP
    CHEMBL4582838    		 1 C18 H13 Cl F N5 O InChI=1S/C18H13ClFN5O/c19
    -14-5-4-11(10-2-1-3-13(20
    )7-10)6-12(14)9-26-15-8-1
    6(21)22-18-17(15)23-25-24
    -18/h1-8H,9H2,(H3,21,22,2
    3,24,25);
    ZMHGTFZMJCIDLN-UHFFFAOYSA-N    		 c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4n
    nn3)N; Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c
    4[nH]nnc4n1; c1cc(cc(c1)F)c2ccc(c(c2)COc
    3cc(nc4c3[nH]nn4)N)Cl    		 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    25412
    JXQ    		 1 C11 H13 N5 InChI=1S/C11H13N5/c1-2-3-
    4-5-6-16-8-15-9-10(12)13-
    7-14-11(9)16/h1,7-8H,3-6H
    2,(H2,12,13,14);
    VJWZTRUHTCSPRU-UHFFFAOYSA-N    		 Nc1ncnc2n(CCCCC#C)cnc12; C#CCCCCn1cnc2c1
    ncnc2N    		 9-hex-5-ynylpurin-6-amine
    25413
    JXS
    CHEMBL4443052    		 6 C16 H15 N7 O InChI=1S/C16H15N7O/c1-23-
    6-5-12(21-23)11-4-2-3-10(
    7-11)9-24-13-8-14(17)18-1
    6-15(13)19-22-20-16/h2-8H
    ,9H2,1H3,(H3,17,18,19,20,
    22);
    WGMJNFFLMIILAZ-UHFFFAOYSA-N    		 c3c(COc2cc(nc1nnnc12)N)cccc3c4ccn(C)n4;
    Cn1ccc(n1)c2cccc(COc3cc(N)nc4nn[nH]c34)c
    2; Cn1ccc(n1)c2cccc(c2)COc3cc(nc4c3[nH]n
    n4)N    		 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    25414
    JXT    		 1 C10 H10 Br N5 InChI=1S/C10H10BrN5/c1-2-
    3-4-5-16-9-7(15-10(16)11)
    8(12)13-6-14-9/h1,6H,3-5H
    2,(H2,12,13,14);
    WCMPBWUQKLZDKB-UHFFFAOYSA-N    		 Nc1ncnc2n(CCCC#C)c(Br)nc12; C#CCCCn1c2c(
    c(ncn2)N)nc1Br    		 8-bromanyl-9-pent-4-ynyl-purin-6-amine
    25415
    JXV    		 4 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c24-1
    7(14-4-2-1-3-5-14)12-21-2
    0-11-16(22-13-23-20)15-6-
    7-18-19(10-15)26-9-8-25-1
    8/h1-7,10-11,13,17,24H,8-
    9,12H2,(H,21,22,23)/t17-/
    m0/s1;
    GLHLIDXOLIDWKE-KRWDZBQOSA-N    		 c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4
    )O; O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c
    4ccccc4; O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c
    2)c4ccccc4; c1(ccc2c(c1)OCCO2)c3cc(ncn3)
    NCC(O)c4ccccc4; c1ccc(cc1)[C@H](CNc2cc(n
    cn2)c3ccc4c(c3)OCCO4)O    		 (1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
    25416
    JXW    		 1 C8 H10 Cl N5 InChI=1S/C8H10ClN5/c1-5-1
    3-6-7(10)11-4-12-8(6)14(5
    )3-2-9/h4H,2-3H2,1H3,(H2,
    10,11,12);
    XOAPLONMSUKXAM-UHFFFAOYSA-N    		 Cc1nc2c(N)ncnc2n1CCCl; Cc1nc2c(ncnc2n1CC
    Cl)N    		 9-(2-chloroethyl)-8-methyl-purin-6-amine
    25417
    JXX
    ZINC000003219793    		 4 C12 H12 Cl N3 O InChI=1S/C12H12ClN3O/c13-
    12-14-10-4-2-1-3-9(10)11(
    15-12)16-5-7-17-8-6-16/h1
    -4H,5-8H2;
    NJBDGZVAZRMIFM-UHFFFAOYSA-N    		 Clc1nc(N2CCOCC2)c2ccccc2n1; Clc1nc2ccccc
    2c(n1)N3CCOCC3; c1ccc2c(c1)c(nc(n2)Cl)N3
    CCOCC3    		 2-chloro-4-(morpholin-4-yl)quinazoline
    25418
    JXY
    CHEMBL507611
    ZINC000004098306    		 1 C17 H16 O5 InChI=1S/C17H16O5/c1-8-15
    (20)9(2)17-14(16(8)21)12(
    19)7-13(22-17)10-3-5-11(1
    8)6-4-10/h3-6,13,18,20-21
    H,7H2,1-2H3/t13-/m0/s1;
    DYHOLQACRGJEHX-ZDUSSCGKSA-N    		 Cc1c(c(c2c(c1O)C(=O)C[C@H](O2)c3ccc(cc3)
    O)C)O; Cc1c(O)c(C)c2O[CH](CC(=O)c2c1O)c3
    ccc(O)cc3; Cc1c(O)c(C)c2O[C@@H](CC(=O)c2
    c1O)c3ccc(O)cc3; Cc1c(c(c2c(c1O)C(=O)CC(
    O2)c3ccc(cc3)O)C)O    		 (2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one;
    Farrerol
    25419
    JXZ    		 1 C8 H11 N5 O InChI=1S/C8H11N5O/c1-5-12
    -6-7(9)10-4-11-8(6)13(5)2
    -3-14/h4,14H,2-3H2,1H3,(H
    2,9,10,11);
    JSYNJZZGNMUJED-UHFFFAOYSA-N    		 Cc1nc2c(N)ncnc2n1CCO; Cc1nc2c(ncnc2n1CCO
    )N    		 2-(6-azanyl-8-methyl-purin-9-yl)ethanol
    25420
    JY
    ZINC000033821377    		 2 C28 H38 O2 InChI=1S/C28H38O2/c1-19-9
    -12-25(30)18-23(19)11-10-
    22-7-5-15-28(3)26(13-14-2
    7(22)28)20(2)16-21-6-4-8-
    24(29)17-21/h4,6,8,10-11,
    17,20,25-27,29-30H,1,5,7,
    9,12-16,18H2,2-3H3/b22-10
    +,23-11-/t20-,25+,26-,27+
    ,28-/m1/s1;
    FUULLJKQLABNSA-YPMWTJJSSA-N    		 CC(Cc1cccc(c1)O)C2CCC3C2(CCCC3=CC=C4CC(C
    CC4=C)O)C; OC4CC(=C/C=C2\CCCC3(C)C(C(C)C
    c1cccc(O)c1)CCC23)/C(=C)CC4; C[C@H](Cc1c
    ccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/
    C=C4/C[C@@H](O)CCC4=C; C[CH](Cc1cccc(O)c
    1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)
    CCC4=C; C[C@H](Cc1cccc(c1)O)[C@H]2CC[C@@
    H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](CCC4=C)O)
    C    		 3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL;
    22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
    25421
    JY0    		 1 C23 H35 N3 O6 InChI=1S/C23H35N3O6/c1-15
    (32-23(2,3)4)19(26-22(30)
    31-14-16-8-6-5-7-9-16)21(
    29)25-18(13-27)12-17-10-1
    1-24-20(17)28/h5-9,15,17-
    19,27H,10-14H2,1-4H3,(H,2
    4,28)(H,25,29)(H,26,30)/t
    15-,17-,18-,19-/m0/s1;
    DCDIPOZOXMQJTA-WNHJNPCNSA-N    		 C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(
    =O)N[CH](CO)C[CH]2CCNC2=O; CC(C)(C)OC(C)
    C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
    ; C[C@@H]([C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C; CC(
    C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
    )OC(C)(C)C; C[C@H](OC(C)(C)C)[C@H](NC(=O
    )OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2
    =O    		 benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate
    25422
    JY1    		 4 C36 H74 N6 O6 P4 Rh InChI=1S/2C13H24N3O3P.2C5
    H13P.Rh/c2*1-3-20(4-2)10-
    14-9-11(17)15-7-8-16-12(1
    8)5-6-13(16)19;2*1-4-6(3)
    5-2;/h2*14H,3-10H2,1-2H3,
    (H,15,17);2*4-5H2,1-3H3;/
    q;;;;-4/p+4;
    WBSWUPZUVFVXQZ-UHFFFAOYSA-R    		 [Rh].CCP(C)CC.CCP(C)CC.CCP(CC)CNCC(=O)NC
    CN1C(=O)CCC1=O.CCP(CC)CNCC(=O)NCCN2C(=O)
    CCC2=O; C(C)P(CC)(CNCC(NCCN1C(CCC1=O)=O)
    =O)[Rh](P(CC)(CC)C)(P(CC)(CC)CNCC(NCCN2C
    (CCC2=O)=O)=O)P(C)(CC)CC; CC[P](C)(CC)[R
    h]([P](C)(CC)CC)([P](CC)(CC)CNCC(=O)NCCN
    1C(=O)CCC1=O)[P](CC)(CC)CNCC(=O)NCCN2C(=
    O)CCC2=O    		 bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium
    25423
    JY2    		 1 C11 H13 N5 InChI=1S/C11H13N5/c1-3-4-
    5-6-16-8(2)15-9-10(12)13-
    7-14-11(9)16/h1,7H,4-6H2,
    2H3,(H2,12,13,14);
    XNRGOKLMAXATIA-UHFFFAOYSA-N    		 Cc1nc2c(N)ncnc2n1CCCC#C; Cc1nc2c(ncnc2n1
    CCCC#C)N    		 8-methyl-9-pent-4-ynyl-purin-6-amine
    25424
    JY3    		 4 C18 H18 N4 O S2 InChI=1S/C18H18N4OS2/c1-1
    0(2)23-15-6-12(19-7-11(15
    )3)8-24-18-21-13-4-5-14-1
    7(16(13)22-18)25-9-20-14/
    h4-7,9-10H,8H2,1-3H3,(H,2
    1,22);
    RSRICYKFVYNWJI-UHFFFAOYSA-N    		 CC(C)Oc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1
    ; CC(C)Oc1cc(CSc2[nH]c3c(ccc4ncsc34)n2)n
    cc1C; Cc1cnc(cc1OC(C)C)CSc2[nH]c3c(n2)cc
    c4c3scn4    		 7-[({5-methyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methyl)sulfanyl]-8H-imidazo[4,5-g][1,3]benzothiazole
    25425
    JY4
    CHEMBL4534373
    ZINC000009060386    		 1 C12 H12 N4 O2 InChI=1S/C12H12N4O2/c1-6-
    11-7-4-9(17-2)10(18-3)5-8
    (7)14-16-12(11)15-13-6/h4
    -5H,1-3H3,(H,13,15,16);
    NOAZBIGPIKIKDQ-UHFFFAOYSA-N    		 c23c1c(cc(c(c1)OC)OC)nnc2nnc3C; COc1cc2n
    nc3n[nH]c(C)c3c2cc1OC; Cc1c2c3cc(c(cc3nn
    c2n[nH]1)OC)OC    		 7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline
    25426
    JY5    		 1 C13 H15 N5 O2 InChI=1S/C13H15N5O2/c14-1
    2-11-13(16-8-15-12)18(9(1
    7-11)4-3-6-19)10-5-1-2-7-
    20-10/h8,10,19H,1-2,5-7H2
    ,(H2,14,15,16)/t10-/m1/s1;
    AVGMEYBYAVAZNQ-SNVBAGLBSA-N    		 Nc1ncnc2n([C@H]3CCCCO3)c(nc12)C#CCO; c1n
    c(c2c(n1)n(c(n2)C#CCO)C3CCCCO3)N; Nc1ncn
    c2n([CH]3CCCCO3)c(nc12)C#CCO; c1nc(c2c(n
    1)n(c(n2)C#CCO)[C@H]3CCCCO3)N    		 3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
    25427
    JY6
    CHEMBL1276127
    ZINC000018825333    		 1 C16 H10 N2 O2 InChI=1S/C16H10N2O2/c19-1
    5-10-6-2-4-8-12(10)17-14(
    15)13-9-5-1-3-7-11(9)18-1
    6(13)20/h1-8,17H,(H,18,20
    )/b14-13-;
    CRDNMYFJWFXOCH-YPKPFQOOSA-N    		 c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2;
    c1ccc2c(c1)/C(=C/3\C(=O)c4ccccc4N3)/C(=
    O)N2; O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O; O
    =C1Nc2ccccc2\C1=C/3Nc4ccccc4C/3=O    		 (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one;
    indirubin
    25428
    JY7
    CHEMBL4456157    		 2 C17 H14 F N5 O InChI=1S/C17H14FN5O/c1-9-
    8-19-5-4-11(9)16-14-12-6-
    10(18)7-13(24-3)15(12)20-
    21-17(14)23(2)22-16/h4-8H
    ,1-3H3;
    BEHIYTQDLXFKJV-UHFFFAOYSA-N    		 COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23;
    Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F;
    n1nc3n(nc(c3c2cc(cc(c12)OC)F)c4ccncc4C)C    		 8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline
    25429
    JY8    		 1 C8 H11 N5 InChI=1S/C8H11N5/c1-3-13-
    5(2)12-6-7(9)10-4-11-8(6)
    13/h4H,3H2,1-2H3,(H2,9,10
    ,11);
    XTIWXGMLCTZPOO-UHFFFAOYSA-N    		 CCn1c(nc2c1ncnc2N)C; CCn1c(C)nc2c(N)ncnc
    12    		 9-ethyl-8-methyl-purin-6-amine
    25430
    JYA
    CHEMBL1086265
    ZINC000049053563    		 4 C15 H15 N5 O InChI=1S/C15H15N5O/c1-4-5
    -12-17-9(2)14-11(8-16)18-
    10-6-7-13(21-3)19-15(10)2
    0(12)14/h6-7H,4-5H2,1-3H3;
    GQYPTVVKCVYXLX-UHFFFAOYSA-N    		 CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C#N)C; COc1
    ccc2nc(C#N)c3c(C)nc(CCC)n3c2n1; CCCc1nc(
    C)c2n1c3nc(OC)ccc3nc2C#N    		 (10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile
    25431
    JYB    		 1 C9 H9 N5 InChI=1S/C9H9N5/c1-3-6-13
    -7-8(10)11-5-12-9(7)14(6)
    4-2/h1,5H,4H2,2H3,(H2,10,
    11,12);
    AZRUGQVPCIZUAB-UHFFFAOYSA-N    		 CCn1c(nc2c1ncnc2N)C#C; CCn1c(nc2c(N)ncnc
    12)C#C    		 9-ethyl-8-ethynyl-purin-6-amine
    25432
    JYD
    CHEMBL1741823
    ZINC000004692839    		 6 C4 H6 O4 S InChI=1S/C4H6O4S/c5-3(6)1
    -2(9)4(7)8/h2,9H,1H2,(H,5
    ,6)(H,7,8)/t2-/m0/s1;
    NJRXVEJTAYWCQJ-REOHCLBHSA-N    		 C([C@@H](C(=O)O)S)C(=O)O; C(C(=O)O)C(S)C
    (O)=O; C(C(C(=O)O)S)C(=O)O; OC(=O)C[C@H]
    (S)C(O)=O; OC(=O)C[CH](S)C(O)=O    		 (2S)-2-sulfanylbutanedioic acid;
    thiomalate
    25433
    JYE    		 1 C8 H9 Br N8 InChI=1S/C8H9BrN8/c9-8-15
    -5-6(10)12-4-13-7(5)17(8)
    3-1-2-14-16-11/h4H,1-3H2,
    (H2,10,12,13);
    MCUGUHUWEQYYKC-UHFFFAOYSA-N    		 Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12; c1nc
    (c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N    		 9-(3-azidopropyl)-8-bromanyl-purin-6-amine
    25434
    JYF
    CHEMBL1441128
    ZINC000008220708    		 2 C2 H2 Cl2 InChI=1S/C2H2Cl2/c3-1-2-4
    /h1-2H/b2-1-;
    KFUSEUYYWQURPO-UPHRSURJSA-N    		 C(=CCl)Cl; C(=C\Cl)\Cl; ClC=CCl; Cl\C=C/
    Cl    		 (~{Z})-1,2-bis(chloranyl)ethene
    25435
    JYG
    CHEMBL4568404    		 1 C23 H25 N5 O2 InChI=1S/C23H25N5O2/c1-12
    -17-15(19(29)24-12)11-16(
    25-17)13-5-4-6-14-18(13)2
    6-21(27-22(2)7-8-22)28(20
    (14)30)23(3)9-10-23/h4-6,
    11-12,25H,7-10H2,1-3H3,(H
    ,24,29)(H,26,27)/t12-/m1/
    s1;
    WPKXXVMGORDACP-GFCCVEGCSA-N    		 C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(
    C(=Nc34)NC5(C)CC5)C6(C)CC6; CC1NC(c2c1nc
    (c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC
    6)C)=O)=O; C[C@@H]1c2c(cc([nH]2)c3cccc4c
    3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1;
    C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C
    (=Nc34)NC5(C)CC5)C6(C)CC6; CC1c2c(cc([nH
    ]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)
    C)C(=O)N1    		 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
    25436
    JYH
    ZINC000098209058    		 2 C24 H17 N O3 InChI=1S/C24H17NO3/c26-23
    (25-20-13-11-18(12-14-20)
    24(27)28)19-10-9-17-7-4-8
    -21(22(17)15-19)16-5-2-1-
    3-6-16/h1-15H,(H,25,26)(H
    ,27,28);
    BVFVCDJTSNPOPW-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc3c2cc(cc3)C(=O)Nc4ccc(cc
    4)C(=O)O; OC(=O)c1ccc(NC(=O)c2ccc3cccc(c
    4ccccc4)c3c2)cc1; O=C(Nc1ccc(cc1)C(=O)O)
    c4cc3c(c2ccccc2)cccc3cc4    		 4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid
    25437
    JYI
    ZINC000065731567    		 2 C27 H23 Cl O2 InChI=1S/C27H23ClO2/c1-27
    (2)15-14-22(19-6-4-3-5-7-
    19)23-16-18(9-13-24(23)27
    )8-10-20-11-12-21(26(29)3
    0)17-25(20)28/h3-14,16-17
    H,15H2,1-2H3,(H,29,30)/b1
    0-8+;
    FRTYVAKGTFXRNY-CSKARUKUSA-N    		 CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)
    O)c4ccccc4)C; CC1(CC=C(c2c1ccc(c2)/C=C/c
    3ccc(cc3Cl)C(=O)O)c4ccccc4)C; CC1(C)CC=C
    (c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc
    13; CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(
    cc4Cl)C(O)=O)ccc13; O=C(O)c1ccc(c(Cl)c1)
    \C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4    		 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
    25438
    JYJ
    ZINC000095365203    		 1 C19 H19 Cl N2 O2 S InChI=1S/C19H19ClN2O2S/c2
    0-16-3-1-2-15(12-16)19(5-
    6-19)18(24)22-9-7-21(8-10
    -22)17(23)14-4-11-25-13-1
    4/h1-4,11-13H,5-10H2;
    QLLWPYBYUHWDTN-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O
    )c4ccsc4; Clc1cccc(c1)C2(CC2)C(=O)N3CCN(
    CC3)C(=O)c4cscc4; C1C(C1)(C(N2CCN(CC2)C(
    =O)c3ccsc3)=O)c4cccc(c4)Cl    		 {4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
    25439
    JYK    		 1 C7 H7 Br N8 InChI=1S/C7H7BrN8/c8-7-14
    -4-5(9)11-3-12-6(4)16(7)2
    -1-13-15-10/h3H,1-2H2,(H2
    ,9,11,12);
    LMIPSSRPSGTFEB-UHFFFAOYSA-N    		 Nc1ncnc2n(CCN=[N+]=[N-])c(Br)nc12; c1nc(
    c2c(n1)n(c(n2)Br)CCN=[N+]=[N-])N    		 9-(2-azidoethyl)-8-bromanyl-purin-6-amine
    25440
    JYL    		 4 C22 H24 N6 O InChI=1S/C22H24N6O/c1-15(
    2)20-25-26-21-17(10-7-13-
    28(20)21)22(29)23-12-11-1
    9-24-18(14-27(19)3)16-8-5
    -4-6-9-16/h4-10,13-15H,11
    -12H2,1-3H3,(H,23,29);
    CQOQVKFNKUQNCP-UHFFFAOYSA-N    		 Cn1cc(nc1CCNC(=O)c1cccn2c1nnc2C(C)C)c1cc
    ccc1; CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3
    C)c4ccccc4    		 (4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
    25441
    JYM
    CHEMBL3110222
    ZINC000095920870    		 2 C13 H16 F3 N5 O InChI=1S/C13H16F3N5O/c14-
    13(15,16)11-18-8-9(19-11)
    20-12(17)21-10(8)22-6-7-4
    -2-1-3-5-7/h7H,1-6H2,(H3,
    17,18,19,20,21);
    DMTNMDIKSMRUDA-UHFFFAOYSA-N    		 C1CCC(CC1)COc2c3c([nH]c(n3)C(F)(F)F)nc(n
    2)N; Nc1nc2[nH]c(nc2c(OCC3CCCCC3)n1)C(F)
    (F)F; FC(F)(F)c3nc2c(nc(nc2OCC1CCCCC1)N)
    n3    		 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine
    25442
    JYN    		 1 C9 H12 N8 InChI=1S/C9H12N8/c10-8-7-
    9(13-5-12-8)17(6-14-7)4-2
    -1-3-15-16-11/h5-6H,1-4H2
    ,(H2,10,12,13);
    HVEKFLZTZQALAB-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(cn2)CCCCN=[N+]=[N-])N; Nc1
    ncnc2n(CCCCN=[N+]=[N-])cnc12    		 9-(4-azidobutyl)purin-6-amine
    25443
    JYO
    CHEMBL3981107    		 1 C22 H20 F3 N3 O2 InChI=1S/C22H20F3N3O2/c23
    -22(24,25)30-17-8-4-7-15(
    11-17)18-12-19-21(29)27-1
    3-16(9-10-26)28(19)20(18)
    14-5-2-1-3-6-14/h1-8,11-1
    2,16H,9-10,13,26H2,(H,27,
    29)/t16-/m0/s1;
    WTGCKCDNZFLRCX-INIZCTEOSA-N    		 c1ccc(cc1)c2c(cc3n2[C@H](CN=C3O)CCN)c4cc
    cc(c4)OC(F)(F)F; NCC[C@H]1CN=C(O)c2cc(c3
    cccc(OC(F)(F)F)c3)c(n12)c4ccccc4; c1ccc(
    cc1)c2c(cc3n2C(CN=C3O)CCN)c4cccc(c4)OC(F
    )(F)F; NCC[CH]1CN=C(O)c2cc(c3cccc(OC(F)(
    F)F)c3)c(n12)c4ccccc4    		 (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
    25444
    JYP    		 4 C16 H26 N5 O18 P3 InChI=1S/C16H26N5O18P3/c1
    7-13-7-14(19-3-18-13)21(4
    -20-7)15-12(39-42(31,32)3
    3)9(5(1-22)34-15)36-16-8(
    24)11(38-41(28,29)30)10(6
    (2-23)35-16)37-40(25,26)2
    7/h3-6,8-12,15-16,22-24H,
    1-2H2,(H2,17,18,19)(H2,25
    ,26,27)(H2,28,29,30)(H2,3
    1,32,33)/t5-,6+,8+,9+,10+
    ,11-,12-,15-,16-/m1/s1;
    RENVITLQVBEFDT-YFPOSXHWSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@
    H](O3)CO)O[C@@H]4[C@H]([C@H]([C@H]([C@@H
    ](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O
    )O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]
    (O[CH]4O[CH](CO)[CH](O[P](O)(O)=O)[CH](O
    [P](O)(O)=O)[CH]4O)[CH]3O[P](O)(O)=O; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O[C
    @H]4O[C@@H](CO)[C@H](O[P](O)(O)=O)[C@H](
    O[P](O)(O)=O)[C@@H]4O)[C@H]3O[P](O)(O)=O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OC4C(C
    (C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O
    )(O)O)N    		 Adenophostin A;
    [(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]oxy-oxolan-3-yl] dihydrogen phosphate
    25445
    JYQ
    ZINC000219016733    		 1 C11 H15 N5 O S InChI=1S/C11H15N5OS/c1-8(
    17)18-5-3-2-4-16-7-15-9-1
    0(12)13-6-14-11(9)16/h6-7
    H,2-5H2,1H3,(H2,12,13,14);
    MLUWWHOQAYWORL-UHFFFAOYSA-N    		 CC(=O)SCCCCn1cnc2c(N)ncnc12; CC(=O)SCCCC
    n1cnc2c1ncnc2N    		 ~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate
    25446
    JYR
    ZINC000034475824    		 1 C10 H7 N O5 S InChI=1S/C10H7NO5S/c1-16-
    10(13)9-8(12)6-4-5(11(14)
    15)2-3-7(6)17-9/h2-4,12H,
    1H3;
    GYYAQCMJASDSIH-UHFFFAOYSA-N    		 COC(=O)c1sc2ccc(cc2c1O)[N+]([O-])=O; COC
    (=O)c1c(c2cc(ccc2s1)[N+](=O)[O-])O    		 methyl 3-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1-benzothiophene-2-carboxylate
    25447
    JYS
    CHEMBL524048
    ZINC000003591429    		 2 C21 H17 Br F N3 O3 InChI=1S/C21H17BrFN3O3/c2
    2-15-6-7-16(23)18-17(15)1
    4(12-24-18)19(27)21(29)26
    -10-8-25(9-11-26)20(28)13
    -4-2-1-3-5-13/h1-7,12,24H
    ,8-11H2;
    FHPUNKHJTFLQMK-UHFFFAOYSA-N    		 c1cc(c2c(c1F)ncc2C(=O)C(N3CCN(CC3)C(=O)c
    4ccccc4)=O)Br; c1ccc(cc1)C(=O)N2CCN(CC2)
    C(=O)C(=O)c3c[nH]c4c3c(ccc4F)Br; Fc1ccc(
    Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c
    4ccccc4    		 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
    25448
    JYT
    CHEMBL475455
    ZINC000040914316    		 1 C8 H10 Br N5 O InChI=1S/C8H10BrN5O/c9-8-
    13-5-6(10)11-4-12-7(5)14(
    8)2-1-3-15/h4,15H,1-3H2,(
    H2,10,11,12);
    MUZYIFHIQGFDMZ-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCO)N; Nc1ncnc2n(
    CCCO)c(Br)nc12    		 3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol
    25449
    JYU    		 4 C26 H26 N6 O2 S InChI=1S/C26H26N6O2S/c1-1
    7-14-22(32(29-17)26(2,3)4
    )28-24(33)21-15-19-20(16-
    34-23-12-8-9-13-27-23)30-
    31(25(19)35-21)18-10-6-5-
    7-11-18/h5-15H,16H2,1-4H3
    ,(H,28,33);
    LSJMZKRQOHLGQC-UHFFFAOYSA-N    		 CC(C)(C)n1nc(C)cc1NC(=O)c1cc2c(nn(c3cccc
    c3)c2s1)COc1ccccn1; Cc1cc(NC(=O)c2sc3n(n
    c(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
    ; Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3
    s2)c4ccccc4)COc5ccccn5    		 N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide
    25450
    JYV
    CHEMBL5171580    		 1 C33 H39 N7 O3 S InChI=1S/C33H39N7O3S/c1-3
    8(2)13-8-14-39(3)20-28-37
    -26(21-44-28)30-31-29(27(
    43-4)19-36-30)25(18-35-31
    )32(41)33(42)40-15-11-23(
    12-16-40)24(17-34)22-9-6-
    5-7-10-22/h5-7,9-10,18-19
    ,21,23-24,35H,8,11-16,20H
    2,1-4H3/t24-/m0/s1;
    SZUBSUMMJMHMJF-DEOSSOPVSA-N    		 COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(
    C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)
    c13; COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[n
    H]cc(C(=O)C(=O)N4CCC(CC4)[CH](C#N)c5cccc
    c5)c13; CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[
    nH]3)C(=O)C(=O)N4CCC(CC4)C(C#N)c5ccccc5)
    c(cn2)OC; C1CC(CCN1C(C(c4c3c(c(c2csc(CN(
    CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc
    5)C#N; CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[n
    H]3)C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccc
    cc5)c(cn2)OC    		 (2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
    25451
    JYW    		 1 C9 H12 Br N5 O InChI=1S/C9H12BrN5O/c10-9
    -14-6-7(11)12-5-13-8(6)15
    (9)3-1-2-4-16/h5,16H,1-4H
    2,(H2,11,12,13);
    XPHFIISDJKTZOQ-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCCO)N; Nc1ncnc2n
    (CCCCO)c(Br)nc12    		 4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol
    25452
    JYX
    CHEMBL5194111
    ZINC000082583534    		 1 C8 H10 N4 InChI=1S/C8H10N4/c1-2-12-
    7-6(11-8(12)9)4-3-5-10-7/
    h3-5H,2H2,1H3,(H2,9,11);
    XJMMDEAXMWKQMW-UHFFFAOYSA-N    		 CCn1c2c(cccn2)nc1N; CCn1c(N)nc2cccnc12 3-ethylimidazo[4,5-b]pyridin-2-amine
    25453
    JYY    		 1 C29 H28 N6 O5 S InChI=1S/C29H28N6O5S/c1-4
    0-22-15-33-24(21-16-41-28
    (34-21)27(38)31-9-12-36)2
    5-23(22)20(14-32-25)26(37
    )29(39)35-10-7-18(8-11-35
    )19(13-30)17-5-3-2-4-6-17
    /h2-6,14-16,18-19,32,36H,
    7-12H2,1H3,(H,31,38)/t19-
    /m0/s1;
    IVWFZQGHUWBXDU-IBGZPJMESA-N    		 C4(CCN(C(C(c3c2c(c(c1csc(C(NCCO)=O)n1)nc
    c2OC)nc3)=O)=O)CC4)C(c5ccccc5)C#N; COc1c
    nc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[C@@H](C
    #N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO; COc1
    cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C
    #N)c4ccccc4)c5csc(n5)C(=O)NCCO; COc1cnc(
    c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[CH](C#N)c4
    ccccc4)c12)c5csc(n5)C(=O)NCCO    		 4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
    25454
    JYZ
    CHEMBL4776391
    ZINC000000141749    		 1 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c1-23
    -16-9-11(6-7-15(16)21)8-1
    2(10-18)17(22)19-13-4-2-3
    -5-14(13)20/h2-9,20-21H,1
    H3,(H,19,22)/b12-8+;
    UJFGQFJVAPMCHZ-XYOKQWHBSA-N    		 COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2ccccc2O;
    COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O; C
    Oc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2ccccc2O    		 (~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
    25455
    JZ0
    CHEMBL46931
    ZINC000000901022    		 6 C7 H8 O InChI=1S/C7H8O/c1-6-4-2-3
    -5-7(6)8/h2-5,8H,1H3;
    QWVGKYWNOKOFNN-UHFFFAOYSA-N    		 Cc1ccccc1O o-cresol;
    ortho-cresol,2-methylphenol
    25456
    JZ1
    CHEMBL321029
    ZINC000001706027    		 1 C8 H10 O InChI=1S/C8H10O/c1-2-7-5-
    3-4-6-8(7)9/h3-6,9H,2H2,1
    H3;
    IXQGCWUGDFDQMF-UHFFFAOYSA-N    		 CCc1ccccc1O 2-ethylphenol
    25457
    JZ2
    ZINC000000158233    		 1 C7 H7 Cl O InChI=1S/C7H7ClO/c1-5-2-3
    -6(8)4-7(5)9/h2-4,9H,1H3;
    KKFPXGXMSBBNJI-UHFFFAOYSA-N    		 Cc1ccc(Cl)cc1O; Clc1cc(O)c(cc1)C; Cc1ccc
    (cc1O)Cl    		 5-chloro-2-methylphenol
    25458
    JZ3
    CHEMBL13766
    DB11359
    ZINC000013512224    		 22 C7 H8 O2 InChI=1S/C7H8O2/c1-9-7-5-
    3-2-4-6(7)8/h2-5,8H,1H3;
    LHGVFZTZFXWLCP-UHFFFAOYSA-N    		 COc1ccccc1O; Oc1ccccc1OC Guaiacol;
    2-methoxyphenol
    25459
    JZ4
    CHEMBL225569
    ZINC000001692499    		 1 C9 H12 O InChI=1S/C9H12O/c1-2-5-8-
    6-3-4-7-9(8)10/h3-4,6-7,1
    0H,2,5H2,1H3;
    LCHYEKKJCUJAKN-UHFFFAOYSA-N    		 CCCc1ccccc1O 2-propylphenol
    25460
    JZ5
    ZINC000100035990    		 1 C5 H5 N O S InChI=1S/C5H5NOS/c7-6-4-5
    -2-1-3-8-5/h1-4,7H/b6-4-;
    GASLBPLHYRZLLT-XQRVVYSFSA-N    		 O\N=C/c1sccc1; c1cc(sc1)/C=N\O; ON=Cc1sc
    cc1; c1cc(sc1)C=NO    		 (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine;
    (Z)-thiophene-2-carboxaldoxime
    25461
    JZ6
    ZINC000001049758    		 2 C3 H3 Cl N2 InChI=1S/C3H3ClN2/c4-3-1-
    5-6-2-3/h1-2H,(H,5,6);
    BADSZRMNXWLUKO-UHFFFAOYSA-N    		 c1c(cn[nH]1)Cl; Clc1c[nH]nc1 4-chloro-1H-pyrazole
    25462
    JZ7
    ZINC000003875718    		 1 C7 H12 O2 InChI=1S/C7H12O2/c1-2-8-7
    -5-3-4-6-9-7/h4,6-7H,2-3,
    5H2,1H3/t7-/m0/s1;
    VZJFPIXCMVSTID-ZETCQYMHSA-N    		 CCOC1CCC=CO1; CCO[CH]1CCC=CO1; CCO[C@@H]
    1CCC=CO1    		 (2S)-2-ethoxy-3,4-dihydro-2H-pyran
    25463
    JZ8    		 2 C16 H15 N5 InChI=1S/C16H13N5/c1-11-8
    -15(21-16(19-11)17-10-18-
    21)20-14-7-6-12-4-2-3-5-1
    3(12)9-14/h2-10H,1H3,(H,1
    7,18,19,20)/p+2;
    GNJXIZOPHGMAQW-UHFFFAOYSA-P    		 n1c(cc([n+]2c1[nH+]cn2)Nc4cc3ccccc3cc4)C
    ; Cc1cc([n+]2c(n1)[nH+]c[nH]2)Nc3ccc4ccc
    cc4c3; Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[
    nH+]c4n1    		 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium
    25464
    JZ9
    ZINC000004521854    		 1 C8 H11 N InChI=1S/C8H11N/c1-2-4-8-
    7(3-1)5-6-9-8/h5-6,9H,1-4
    H2;
    KQBVVLOYXDVATK-UHFFFAOYSA-N    		 c1c[nH]c2c1CCCC2; C1CCc2cc[nH]c2C1 4,5,6,7-tetrahydro-1H-indole
    25465
    JZA
    ZINC000058649754    		 2 C7 H12 N2 O4 S InChI=1S/C7H12N2O4S/c10-7
    (8-1-4-13-5-2-8)9-3-6-14(
    9,11)12/h1-6H2;
    FLIYHWNBIOGIBH-UHFFFAOYSA-N    		 C1COCCN1C(=O)N2CCS2(=O)=O; O=C(N1CCOCC1)
    N2CCS2(=O)=O; O=C(N1CCOCC1)N2CC[S]2(=O)=
    O    		 4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholine;
    beta-sultam
    25466
    JZB
    CHEMBL564932
    ZINC000101847308    		 1 C24 H29 Cl N2 O6 InChI=1S/C24H29ClN2O6/c25
    -23-18-14-17(26-33-16-21(
    30)27-11-7-5-8-12-27)10-6
    -3-1-2-4-9-13-32-24(31)22
    (18)19(28)15-20(23)29/h2,
    4,6,10,15,28-29H,1,3,5,7-
    9,11-14,16H2/b4-2+,10-6+,
    26-17-;
    XNRNAVTUUGISQH-VCKBHWIVSA-N    		 c1c(c2c(c(c1O)Cl)CC(=NOCC(=O)N3CCCCC3)C=
    CCCC=CCCOC2=O)O; O=C2OCCC=CCCC=C\C(=N\OC
    C(=O)N1CCCCC1)Cc3c2c(O)cc(O)c3Cl; c1c(c2
    c(c(c1O)Cl)C/C(=N\OCC(=O)N3CCCCC3)/C=C/C
    C/C=C/CCOC2=O)O; Oc1cc(O)c2C(=O)OCCC=CCC
    C=CC(Cc2c1Cl)=NOCC(=O)N3CCCCC3; Oc1cc(O)
    c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1Cl)=N/OCC(=
    O)N3CCCCC3    		 (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]
    25467
    JZC
    CHEMBL564698
    ZINC000043121571    		 1 C24 H30 N2 O6 InChI=1S/C24H30N2O6/c27-2
    0-15-18-14-19(25-32-17-22
    (29)26-11-7-5-8-12-26)10-
    6-3-1-2-4-9-13-31-24(30)2
    3(18)21(28)16-20/h2,4,6,1
    0,15-16,27-28H,1,3,5,7-9,
    11-14,17H2/b4-2+,10-6+,25
    -19-;
    NHVOTZLAUSUFLW-LUHBRQSQSA-N    		 c1c(cc(c2c1CC(=NOCC(=O)N3CCCCC3)C=CCCC=C
    CCOC2=O)O)O; Oc1cc(O)c2C(=O)OCC\C=C\CC/C
    =C/C(Cc2c1)=N/OCC(=O)N3CCCCC3; c1c(cc(c2
    c1C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCO
    C2=O)O)O; Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc
    2c1)=NOCC(=O)N3CCCCC3; O=C2OCCC=CCCC=C\C
    (=N\OCC(=O)N1CCCCC1)Cc3cc(O)cc(O)c23    		 (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]
    25468
    JZD
    ZINC000098209059    		 4 C37 H38 Cl4 N2 O6 InChI=1S/C37H38Cl4N2O6/c3
    8-28-20-24(42-32-16-10-8-
    14-26(32)36(44)45)21-29(3
    9)34(28)48-18-12-6-4-2-1-
    3-5-7-13-19-49-35-30(40)2
    2-25(23-31(35)41)43-33-17
    -11-9-15-27(33)37(46)47/h
    8-11,14-17,20-23,42-43H,1
    -7,12-13,18-19H2,(H,44,45
    )(H,46,47);
    GZMGFINVSIBSLS-UHFFFAOYSA-N    		 Clc3cc(cc(Cl)c3OCCCCCCCCCCCOc2c(Cl)cc(Nc
    1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O; c1c
    cc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCC
    CCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl;
    OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCCCCCOc3
    c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2    		 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
    25469
    JZE
    CHEMBL1233782
    ZINC000058649755    		 2 C33 H30 Cl4 N2 O6 InChI=1S/C33H30Cl4N2O6/c3
    4-24-16-20(38-28-12-6-4-1
    0-22(28)32(40)41)17-25(35
    )30(24)44-14-8-2-1-3-9-15
    -45-31-26(36)18-21(19-27(
    31)37)39-29-13-7-5-11-23(
    29)33(42)43/h4-7,10-13,16
    -19,38-39H,1-3,8-9,14-15H
    2,(H,40,41)(H,42,43);
    PVJQFPTYHVNSAO-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl
    )cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2; c1ccc
    (c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3
    c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl; Clc3cc
    (cc(Cl)c3OCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=
    O)O)cc2Cl)Nc4ccccc4C(=O)O    		 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
    25470
    JZF
    CHEMBL333448    		 1 C19 H29 N O6 InChI=1S/C19H29NO6/c1-4-2
    6-18(24)10-20-16(22)8-13(
    9-17(20)23)7-15(21)14-6-1
    1(2)5-12(3)19(14)25/h11-1
    5,21H,4-10H2,1-3H3/t11-,1
    2-,14-,15+/m0/s1;
    KWCVNASRVVSXHH-NZBPQXDJSA-N    		 CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@
    @H](C)C[C@H](C)C2=O)CC1=O; CCOC(=O)CN1C(
    =O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O; CCOC(
    =O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H]
    (C[C@@H](C2=O)C)C)O; CCOC(=O)CN1C(=O)CC(
    C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O;
    O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)
    CC(=O)OCC    		 ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate
    25471
    JZG
    CHEMBL590043    		 1 C33 H27 N5 O4 InChI=1S/C33H27N5O4/c1-37
    -28-19-29(39)26(33(41)42)
    18-25(28)31(32(37)23-10-6
    -3-7-11-23)27-20-38(36-35
    -27)17-16-30(40)34-24-14-
    12-22(13-15-24)21-8-4-2-5
    -9-21/h2-15,18-20,39H,16-
    17H2,1H3,(H,34,40)(H,41,4
    2);
    RATFAFAWIWHLMR-UHFFFAOYSA-N    		 O=C(Nc2ccc(c1ccccc1)cc2)CCn3nnc(c3)c6c4c
    c(C(=O)O)c(O)cc4n(c6c5ccccc5)C; Cn1c2cc(
    O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5
    )nn3)c1c6ccccc6)C(O)=O; Cn1c2cc(c(cc2c(c
    1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6c
    cccc6)C(=O)O)O    		 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
    25472
    JZH
    ZINC000043196199    		 1 C21 H15 N3 O2 InChI=1S/C21H15N3O2/c25-1
    3-7-5-12(6-8-13)18-16-11-
    23-20-19(16)15(9-10-22-20
    )14-3-1-2-4-17(14)24-21(1
    8)26/h1-11,18,25H,(H,22,2
    3)(H,24,26)/t18-/m0/s1;
    LGIBDQRYOFBMTC-SFHVURJKSA-N    		 Oc1ccc(cc1)[CH]2C(=O)Nc3ccccc3c4ccnc5[nH
    ]cc2c45; c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)[
    C@@H](C(=O)N2)c5ccc(cc5)O; c1ccc2c(c1)-c
    3ccnc4c3c(c[nH]4)C(C(=O)N2)c5ccc(cc5)O;
    Oc1ccc(cc1)[C@@H]2C(=O)Nc3ccccc3c4ccnc5[
    nH]cc2c45; O=C5Nc1ccccc1c2c3c(ncc2)ncc3C
    5c4ccc(O)cc4    		 (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one
    25473
    JZI
    CHEMBL1090714
    ZINC000044717227    		 2 C22 H19 N O3 InChI=1S/C22H19NO3/c24-21
    (19-14-13-17-10-4-5-11-18
    (17)15-19)23-20(22(25)26)
    12-6-9-16-7-2-1-3-8-16/h1
    -11,13-15,20H,12H2,(H,23,
    24)(H,25,26)/b9-6+/t20-/m
    1/s1;
    OOTIJYFZZMIZHN-AQDCRGGLSA-N    		 c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc
    3ccccc3c2; OC(=O)[C@@H](C/C=C/c1ccccc1)N
    C(=O)c2ccc3ccccc3c2; O=C(O)C(NC(=O)c2ccc
    1c(cccc1)c2)C\C=C\c3ccccc3; c1ccc(cc1)C=
    CCC(C(=O)O)NC(=O)c2ccc3ccccc3c2; OC(=O)[
    CH](CC=Cc1ccccc1)NC(=O)c2ccc3ccccc3c2    		 (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
    25474
    JZJ
    CHEMBL1233784
    ZINC000058649758    		 1 C18 H16 Br N3 InChI=1S/C18H16BrN3/c19-1
    5-7-5-12(6-8-15)17-11-21-
    18(22-17)16-9-13-3-1-2-4-
    14(13)10-20-16/h1-8,11,16
    ,20H,9-10H2,(H,21,22)/t16
    -/m0/s1;
    ZBOUSWQJXIKQSX-INIZCTEOSA-N    		 Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4
    CN3; c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc
    (cc4)Br; Brc1ccc(cc1)c2nc(nc2)C4NCc3cccc
    c3C4; c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)
    c4ccc(cc4)Br; Brc1ccc(cc1)c2c[nH]c(n2)[C
    H]3Cc4ccccc4CN3    		 (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
    25475
    JZK
    CHEMBL1086880
    ZINC000049089365    		 1 C22 H25 Cl N4 O InChI=1S/C22H25ClN4O/c23-
    18-9-5-4-8-17(18)13-25-22
    -26-19-12-16(21(24)28)10-
    11-20(19)27(22)14-15-6-2-
    1-3-7-15/h4-5,8-12,15H,1-
    3,6-7,13-14H2,(H2,24,28)(
    H,25,26);
    DGENNQRBHYDWGG-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=
    O)N)Cl; NC(=O)c1ccc2n(CC3CCCCC3)c(NCc4cc
    ccc4Cl)nc2c1; Clc1ccccc1CNc3nc2cc(ccc2n3
    CC4CCCCC4)C(=O)N    		 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide
    25476
    JZL
    ZINC000051047944    		 2 C23 H28 Cl N5 O2 InChI=1S/C23H28ClN5O2/c24
    -17-8-5-4-6-14(17)12-27-2
    3-28-19-11-16(22(26)31)10
    -18(25)21(19)29(23)13-15-
    7-2-1-3-9-20(15)30/h4-6,8
    ,10-11,15,20,30H,1-3,7,9,
    12-13,25H2,(H2,26,31)(H,2
    7,28)/t15-,20-/m0/s1;
    AQAQDMCJHAROPH-YWZLYKJASA-N    		 c1ccc(c(c1)CNc2nc3cc(cc(c3n2CC4CCCCCC4O)
    N)C(=O)N)Cl; c1ccc(c(c1)CNc2nc3cc(cc(c3n
    2C[C@@H]4CCCCC[C@@H]4O)N)C(=O)N)Cl; Clc1
    ccccc1CNc3nc2cc(cc(c2n3CC4CCCCCC4O)N)C(=
    O)N; NC(=O)c1cc(N)c2n(C[C@@H]3CCCCC[C@@H
    ]3O)c(NCc4ccccc4Cl)nc2c1; NC(=O)c1cc(N)c
    2n(C[CH]3CCCCC[CH]3O)c(NCc4ccccc4Cl)nc2c
    1    		 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide
    25477
    JZM
    CHEMBL310759    		 1 C14 H11 Cl N4 S InChI=1S/C14H11ClN4S/c15-
    8-4-6-9(7-5-8)20-11-3-1-2
    -10-12(11)13(16)19-14(17)
    18-10/h1-7H,(H4,16,17,18,
    19);
    AVRPDIOCAAWICH-UHFFFAOYSA-N    		 c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N; C
    lc3ccc(Sc2c1c(nc(nc1N)N)ccc2)cc3; Nc1nc(
    N)c2c(Sc3ccc(Cl)cc3)cccc2n1    		 5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
    25478
    JZN
    CHEMBL1233786
    ZINC000044718952    		 3 C34 H37 F4 N5 O4 InChI=1S/C34H37F4N5O4/c1-
    20-13-26(40-19-33(46,34(3
    6,37)38)18-32(2,3)25-16-2
    2(35)10-11-29(25)47-4)24-
    17-41-43(28(24)14-20)23-8
    -5-7-21(15-23)31(45)42-12
    -6-9-27(42)30(39)44/h5,7-
    8,10-11,13-17,27,40,46H,6
    ,9,12,18-19H2,1-4H3,(H2,3
    9,44)/t27-,33-/m1/s1;
    AKJCJJOQRAGWOW-ZORMNXRFSA-N    		 COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc2cc(C)c
    c3n(ncc23)c4cccc(c4)C(=O)N5CCC[C@@H]5C(N
    )=O)C(F)(F)F; Fc1cc(c(OC)cc1)C(C)(C)CC(O
    )(C(F)(F)F)CNc2cc(cc3c2cnn3c5cc(C(=O)N4C
    (C(=O)N)CCC4)ccc5)C; Cc1cc(c2cnn(c2c1)c3
    cccc(c3)C(=O)N4CCC[C@@H]4C(=O)N)NC[C@](C
    C(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O; Cc1cc(
    c2cnn(c2c1)c3cccc(c3)C(=O)N4CCCC4C(=O)N)
    NCC(CC(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O; C
    Oc1ccc(F)cc1C(C)(C)C[C](O)(CNc2cc(C)cc3n
    (ncc23)c4cccc(c4)C(=O)N5CCC[CH]5C(N)=O)C
    (F)(F)F    		 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide
    25479
    JZO
    CHEMBL606919
    ZINC000044460338    		 5 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-24
    -20(16-7-8-17-18(12-16)23
    -10-9-22-17)19(21(26)25(2
    4)2)15-6-4-5-14(11-15)13-
    27-3/h4-12H,13H2,1-3H3;
    OWJLLMXRMBEWIM-UHFFFAOYSA-N    		 COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4ncc
    nc4c3; O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c
    4cccc(c4)COC; CN1C(=C(C(=O)N1C)c2cccc(c2
    )COC)c3ccc4c(c3)nccn4    		 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one
    25480
    JZP
    CHEMBL510300
    ZINC000049899614    		 2 C33 H35 Cl2 N3 O6 S InChI=1S/C33H35Cl2N3O6S/c
    1-33(2)30(31(42)37-27-21-
    12-7-6-11-20(21)16-25(27)
    39)38(18-45-33)32(43)28(4
    1)24(15-19-9-4-3-5-10-19)
    36-26(40)17-44-29-22(34)1
    3-8-14-23(29)35/h3-14,24-
    25,27-28,30,39,41H,15-18H
    2,1-2H3,(H,36,40)(H,37,42
    )/t24-,25+,27-,28-,30+/m0
    /s1;
    XMAMZSZKRBFNLW-UPZHSWQNSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)COc3c(cccc3Cl)Cl)O)C(=O)N[C@H]4
    c5ccccc5C[C@H]4O)C; O=C(NC2c1ccccc1CC2O)
    C5N(C(=O)C(O)C(NC(=O)COc3c(Cl)cccc3Cl)Cc
    4ccccc4)CSC5(C)C; CC1(C(N(CS1)C(=O)C(C(C
    c2ccccc2)NC(=O)COc3c(cccc3Cl)Cl)O)C(=O)N
    C4c5ccccc5CC4O)C; CC1(C)SCN([CH]1C(=O)N[
    CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](C
    c4ccccc4)NC(=O)COc5c(Cl)cccc5Cl; CC1(C)S
    CN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc2
    3)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)CO
    c5c(Cl)cccc5Cl    		 (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10074
    25481
    JZQ
    CHEMBL509191
    ZINC000049899605    		 2 C33 H35 F2 N3 O6 S InChI=1S/C33H35F2N3O6S/c1
    -33(2)30(31(42)37-27-21-1
    2-7-6-11-20(21)16-25(27)3
    9)38(18-45-33)32(43)28(41
    )24(15-19-9-4-3-5-10-19)3
    6-26(40)17-44-29-22(34)13
    -8-14-23(29)35/h3-14,24-2
    5,27-28,30,39,41H,15-18H2
    ,1-2H3,(H,36,40)(H,37,42)
    /t24-,25+,27-,28-,30+/m0/
    s1;
    KCNWMHBIZSWXTB-UPZHSWQNSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)COc3c(cccc3F)F)O)C(=O)N[C@H]4c5
    ccccc5C[C@H]4O)C; O=C(NC2c1ccccc1CC2O)C5
    N(C(=O)C(O)C(NC(=O)COc3c(F)cccc3F)Cc4ccc
    cc4)CSC5(C)C; CC1(C)SCN([C@@H]1C(=O)N[C@
    @H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@
    H](Cc4ccccc4)NC(=O)COc5c(F)cccc5F; CC1(C
    )SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C
    (=O)[CH](O)[CH](Cc4ccccc4)NC(=O)COc5c(F)
    cccc5F; CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)N
    C(=O)COc3c(cccc3F)F)O)C(=O)NC4c5ccccc5CC
    4O)C    		 (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10265
    25482
    JZR
    ZINC000004521560    		 33 C12 H24 O6 InChI=1S/C12H24O6/c1-2-3-
    4-5-6-17-12-11(16)10(15)9
    (14)8(7-13)18-12/h8-16H,2
    -7H2,1H3/t8-,9-,10+,11-,1
    2-/m1/s1;
    JVAZJLFFSJARQM-RMPHRYRLSA-N    		 CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O
    1)CO)O)O)O; CCCCCCOC1C(C(C(C(O1)CO)O)O)O
    ; CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@H]1O; CCCCCCO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O    		 hexyl beta-D-glucopyranoside;
    hexyl beta-D-glucoside;
    hexyl D-glucoside;
    hexyl glucoside
    25483
    JZS
    ZINC000058649742    		 2 C22 H21 F6 N5 O3 InChI=1S/C22H21F6N5O3/c1-
    11-6-16(30-10-20(36,21(23
    ,24)25)22(26,27)28)15-9-3
    1-33(17(15)7-11)14-5-3-4-
    13(8-14)19(35)32-12(2)18(
    29)34/h3-9,12,30,36H,10H2
    ,1-2H3,(H2,29,34)(H,32,35
    )/t12-/m1/s1;
    SDBGIXABAWIVLY-GFCCVEGCSA-N    		 Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N[C@H](C
    )C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O; Cc1cc(
    c2cnn(c2c1)c3cccc(c3)C(=O)NC(C)C(=O)N)NC
    C(C(F)(F)F)(C(F)(F)F)O; C[CH](NC(=O)c1cc
    cc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)c
    c(C)cc23)C(N)=O; C[C@@H](NC(=O)c1cccc(c1
    )n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)c
    c23)C(N)=O    		 N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino}-1H-indazol-1-yl)benzamide
    25484
    JZT
    ZINC000058649759    		 1 C39 H64 N6 O7 InChI=1S/C39H64N6O7/c1-9-
    19-40-34(50)32(48)25-17-1
    5-13-11-10-12-14-16-18-26
    (35(51)45-22-24-30(39(24,
    7)8)31(45)33(49)41-25)42-
    36(52)43-27(37(2,3)4)23-4
    4-28(46)20-38(5,6)21-29(4
    4)47/h9,24-27,30-32,48H,1
    ,10-23H2,2-8H3,(H,40,50)(
    H,41,49)(H2,42,43,52)/t24
    -,25-,26-,27+,30-,31-,32+
    /m0/s1;
    OCBUWZICDFQHBN-MHXQYHMZSA-N    		 CC(C)(C)[CH](CN1C(=O)CC(C)(C)CC1=O)NC(=O
    )N[CH]2CCCCCCCCC[CH](NC(=O)[CH]3[CH]4[CH
    ](CN3C2=O)C4(C)C)[CH](O)C(=O)NCC=C; CC1(
    CC(=O)N(C(=O)C1)CC(C(C)(C)C)NC(=O)NC2CCC
    CCCCCCC(NC(=O)C3C4C(C4(C)C)CN3C2=O)C(C(=
    O)NCC=C)O)C; CC1(CC(=O)N(C(=O)C1)C[C@H](
    C(C)(C)C)NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(
    =O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C2=O)[
    C@H](C(=O)NCC=C)O)C; CC(C)(C)[C@@H](CN1C
    (=O)CC(C)(C)CC1=O)NC(=O)N[C@H]2CCCCCCCCC
    [C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)
    C4(C)C)[C@@H](O)C(=O)NCC=C    		 (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide
    25485
    JZU
    ZINC000058639144    		 3 C10 H15 N7 O5 S InChI=1S/C10H15N7O5S/c11-
    8-5-9(14-2-13-8)17(3-15-5
    )10-7(19)6(18)4(22-10)1-1
    6-23(12,20)21/h2-4,6-7,10
    ,16,18-19H,1H2,(H2,11,13,
    14)(H2,12,20,21)/t4-,6-,7
    -,10-/m1/s1;
    RCHUICYCIUKUIY-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](N)(=O)=
    O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CN[S](N)(=O)=O)[C@@H](O)[C@H]3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)
    N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)CNS(=O)(=O)N)O)O)N    		 5'-deoxy-5'-(sulfamoylamino)adenosine
    25486
    JZV    		 2 C20 H19 F3 N2 O4 InChI=1S/C20H19F3N2O4/c1-
    13(14-8-6-9-16(11-14)20(2
    1,22)23)24-29-12-15-7-4-5
    -10-17(15)18(25-28-3)19(2
    6)27-2/h4-11H,12H2,1-3H3/
    b24-13-,25-18+;
    ONCZDRURRATYFI-KEEMFBDKSA-N    		 CON=C(C(=O)OC)c1ccccc1CON=C(C)c2cccc(c2)
    C(F)(F)F; C/C(=N/OCc1ccccc1/C(=N\OC)/C(=
    O)OC)/c2cccc(c2)C(F)(F)F; CC(=NOCc1ccccc
    1C(=NOC)C(=O)OC)c2cccc(c2)C(F)(F)F; CO\N
    =C(C(=O)OC)/c1ccccc1CO\N=C(C)/c2cccc(c2)
    C(F)(F)F    		 methyl (2E)-(methoxyimino)(2-{[({(1Z)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoate
    25487
    JZW
    CHEMBL1085160
    ZINC000044460362    		 1 C23 H29 N5 O4 S2 InChI=1S/C23H29N5O4S2/c1-
    34(30,31)28-7-5-26(6-8-28
    )15-19-14-20-21(33-19)23(
    27-9-11-32-12-10-27)25-22
    (24-20)18-4-2-3-17(13-18)
    16-29/h2-4,13-14,29H,5-12
    ,15-16H2,1H3;
    UTNWCQOGZIRULH-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c
    4cccc(c4)CO)N5CCOCC5; C[S](=O)(=O)N1CCN(
    CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)
    c5    		 [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
    25488
    JZX
    CHEMBL1083810
    ZINC000044460363    		 1 C21 H27 N7 O3 S2 InChI=1S/C21H27N7O3S2/c1-
    33(29,30)28-6-4-26(5-7-28
    )14-16-12-17-19(32-16)21(
    27-8-10-31-11-9-27)25-20(
    24-17)15-2-3-18(22)23-13-
    15/h2-3,12-13H,4-11,14H2,
    1H3,(H2,22,23);
    JEHTXQHLTKVUGY-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c
    4ccc(nc4)N)N5CCOCC5; C[S](=O)(=O)N1CCN(C
    C1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5    		 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine
    25489
    JZY
    CHEMBL1085177
    ZINC000044460364    		 1 C21 H28 N8 O3 S2 InChI=1S/C21H28N8O3S2/c1-
    14-16(12-23-21(22)24-14)1
    9-25-17-11-15(13-27-3-5-2
    9(6-4-27)34(2,30)31)33-18
    (17)20(26-19)28-7-9-32-10
    -8-28/h11-12H,3-10,13H2,1
    -2H3,(H2,22,23,24);
    XAZDYPNMXGDMSA-UHFFFAOYSA-N    		 Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O
    )=O)sc3c(n2)N5CCOCC5; Cc1c(cnc(n1)N)c2nc
    3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O
    )C    		 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
    25490
    JZZ
    ZINC000058650913    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-20
    (2,3)12-11-14-9-10-15-7-6
    -8-17(16(15)13-14)23-18(2
    5-5)21-22(4)19(23)24/h6-1
    0,13H,1-5H3;
    XLOATFKILHMZGY-UHFFFAOYSA-N    		 CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)
    C)OC; COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C
    #CC(C)(C)C    		 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    25491
    K
    CHEMBL1233793
    DB01345    		 729 K InChI=1S/K/q+1;
    NPYPAHLBTDXSSS-UHFFFAOYSA-N    		 [K+] POTASSIUM ION
    25492
    K00    		 0 C9 H15 F O8 InChI=1S/C9H15FO8/c10-3-5
    (14)6(15)8(4(13)2(12)1-11
    )18-7(3)9(16)17/h2-8,11-1
    5H,1H2,(H,16,17)/t2-,3-,4
    -,5+,6-,7+,8+/m1/s1;
    LYONSLFAVFDWPW-KVCYNOHXSA-N    		 C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([
    C@H](O1)C(=O)O)F)O)O)O)O)O; C(C(C(C1C(C(
    C(C(O1)C(=O)O)F)O)O)O)O)O; OC[C@@H](O)[C
    @@H](O)[C@@H]1O[C@@H]([C@H](F)[C@H](O)[C
    @H]1O)C(O)=O; OC[CH](O)[CH](O)[CH]1O[CH]
    ([CH](F)[CH](O)[CH]1O)C(O)=O    		 (2R,3R,4R,5R,6S)-3-FLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID
    25493
    K01
    CHEMBL228369
    DB08032
    ZINC000000953703    		 2 C18 H22 N2 O2 S2 InChI=1S/C18H22N2O2S2/c1-
    3-20(4-2)18(22)15-12-8-5-
    6-9-13(12)24-17(15)19-16(
    21)14-10-7-11-23-14/h7,10
    -11H,3-6,8-9H2,1-2H3,(H,1
    9,21);
    NZTHBWHANVWSRX-UHFFFAOYSA-N    		 O=C(c1c3c(sc1NC(=O)c2sccc2)CCCC3)N(CC)CC
    ; CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc
    13; CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)C
    CCC2    		 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    25494
    K02
    DB08033
    ZINC000016052555    		 2 C19 H24 N2 O2 S2 InChI=1S/C19H24N2O2S2/c1-
    4-21(5-2)19(23)16-13-11-1
    2(3)8-9-14(13)25-18(16)20
    -17(22)15-7-6-10-24-15/h6
    -7,10,12H,4-5,8-9,11H2,1-
    3H3,(H,20,22)/t12-/m1/s1;
    UQKSYQYWUHUIEH-GFCCVEGCSA-N    		 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H
    ](C)Cc13; O=C(c1c3c(sc1NC(=O)c2sccc2)CCC
    (C3)C)N(CC)CC; CCN(CC)C(=O)c1c(NC(=O)c2s
    ccc2)sc3CC[CH](C)Cc13; CCN(CC)C(=O)c1c2c
    (sc1NC(=O)c3cccs3)CCC(C2)C; CCN(CC)C(=O)
    c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C    		 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    25495
    K03
    CHEMBL390721
    ZINC000016052557    		 2 C20 H26 N2 O2 S2 InChI=1S/C20H26N2O2S2/c1-
    5-22(6-2)19(24)16-13-12-2
    0(3,4)10-9-14(13)26-18(16
    )21-17(23)15-8-7-11-25-15
    /h7-8,11H,5-6,9-10,12H2,1
    -4H3,(H,21,23);
    BCQPPORYBRTCLZ-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C
    2)(C)C; CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc
    3CCC(C)(C)Cc13; O=C(c1c3c(sc1NC(=O)c2scc
    c2)CCC(C3)(C)C)N(CC)CC    		 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    25496
    K04
    ZINC000225578152    		 6 C8 H11 N3 O2 S InChI=1S/C8H11N3O2S/c1-5-
    2-3-13-7(5)8(12)10-6-4-9-
    11-14-6/h4-5,7H,2-3H2,1H3
    ,(H,10,12)/t5-,7-/m0/s1;
    OAYBAYPFIGUPDE-FSPLSTOPSA-N    		 C[C@H]1CCO[C@@H]1C(=O)Nc2cnns2; C[CH]1CC
    O[CH]1C(=O)Nc2snnc2; C[C@H]1CCO[C@@H]1C(
    =O)Nc2snnc2; CC1CCOC1C(=O)Nc2cnns2; n2cc
    (NC(C1OCCC1C)=O)sn2    		 (2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)
    25497
    K05
    CHEMBL1233795
    DB08034
    ZINC000000074303    		 1 C19 H16 N2 O4 InChI=1S/C19H16N2O4/c1-25
    -18-9-7-12-4-2-3-5-14(12)
    15(18)11-20-21-19(24)13-6
    -8-16(22)17(23)10-13/h2-1
    1,22-23H,1H3,(H,21,24)/b2
    0-11+;
    TVOPERZEGKBKAY-RGVLZGJSSA-N    		 COc1ccc2ccccc2c1C=NNC(=O)c3ccc(O)c(O)c3;
    COc1ccc2ccccc2c1/C=N/NC(=O)c3ccc(O)c(O)
    c3; COc1ccc2ccccc2c1C=NNC(=O)c3ccc(c(c3)
    O)O; COc1ccc2ccccc2c1\C=N\NC(=O)c3ccc(c(
    c3)O)O; O=C(c1cc(O)c(O)cc1)N/N=C/c3c2ccc
    cc2ccc3OC    		 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE
    25498
    K06    		 1 C27 H29 N3 O3 InChI=1S/C27H29N3O3/c1-3-
    13-30-22-14-21(18-7-5-4-6
    -8-18)24(29-25(22)33-15-2
    3(30)31)19-9-11-20(12-10-
    19)27(28)16-26(2,32)17-27
    /h4-12,14,32H,3,13,15-17,
    28H2,1-2H3/t26-,27-;
    TVEPNGFDBLRHKR-MCZWQBSQSA-N    		 CCCN1C(=O)COc2nc(c3ccc(cc3)[C@@]4(N)C[C@
    @](C)(O)C4)c(cc12)c5ccccc5; CCCN1C(=O)CO
    c2nc(c3ccc(cc3)[C]4(N)C[C](C)(O)C4)c(cc1
    2)c5ccccc5; CCCN1c2cc(c(nc2OCC1=O)c3ccc(
    cc3)C4(CC(C4)(C)O)N)c5ccccc5    		 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one
    25499
    K07
    ZINC000097166125    		 5 C10 H14 Cl N3 O InChI=1S/C10H14ClN3O/c1-1
    4(5-8-2-3-15-6-8)10-9(11)
    4-12-7-13-10/h4,7-8H,2-3,
    5-6H2,1H3/t8-/m1/s1;
    OYKZBUOZAYBEHE-MRVPVSSYSA-N    		 CN(CC1CCOC1)c2c(cncn2)Cl; CN(C[C@H]1CCOC
    1)c2ncncc2Cl; n2c(N(CC1COCC1)C)c(cnc2)Cl
    ; CN(C[C@H]1CCOC1)c2c(cncn2)Cl; CN(C[CH]
    1CCOC1)c2ncncc2Cl    		 5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine
    25500
    K08
    CHEMBL4531596
    ZINC000098209060    		 2 C23 H24 N4 InChI=1S/C23H24N4/c1-15(2
    )18-10-8-17(9-11-18)14-22
    -16(3)19(12-13-23-24-26-2
    7-25-23)20-6-4-5-7-21(20)
    22/h4-11,14-15H,12-13H2,1
    -3H3,(H,24,25,26,27)/b22-
    14-;
    QSWFMFNUTKAURC-HMAPJEAMSA-N    		 CC\1=C(c2ccccc2/C1=C\c3ccc(cc3)C(C)C)CCc
    4[nH]nnn4; CC(C)c1ccc(cc1)/C=C2/C(=C(CCc
    3[nH]nnn3)c4ccccc24)C; CC(C)c1ccc(cc1)C=
    C2C(=C(CCc3[nH]nnn3)c4ccccc24)C; n1nnnc1
    CCC3=C(\C(=C\c2ccc(cc2)C(C)C)c4ccccc34)C
    ; CC1=C(c2ccccc2C1=Cc3ccc(cc3)C(C)C)CCc4
    [nH]nnn4    		 5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
    25501
    K09
    CHEMBL4520775
    ZINC000098209061    		 2 C23 H23 F N4 InChI=1S/C23H23FN4/c1-14(
    2)17-6-4-16(5-7-17)12-21-
    15(3)19(10-11-23-25-27-28
    -26-23)22-13-18(24)8-9-20
    (21)22/h4-9,12-14H,10-11H
    2,1-3H3,(H,25,26,27,28)/b
    21-12-;
    XBRDZHUUARVXDN-MTJSOVHGSA-N    		 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)
    CCc4[nH]nnn4; CC(C)c1ccc(cc1)C=C2C(=C(CC
    c3[nH]nnn3)c4cc(F)ccc24)C; CC(C)c1ccc(cc
    1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
    ; Fc4ccc2c(C(=C(\C2=C\c1ccc(cc1)C(C)C)C)
    CCc3nnnn3)c4; CC1=C(c2cc(ccc2C1=Cc3ccc(c
    c3)C(C)C)F)CCc4[nH]nnn4    		 5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
    25502
    K0A
    ZINC000082264779    		 8 C10 H14 N2 O S InChI=1S/C10H14N2OS/c1-7-
    9(11-8(2)14-7)10(13)12-5-
    3-4-6-12/h3-6H2,1-2H3;
    BRAPKXFMPGACJU-UHFFFAOYSA-N    		 Cc1sc(C)c(n1)C(=O)N2CCCC2; Cc1c(nc(s1)C)
    C(=O)N2CCCC2; N1(CCCC1)C(=O)c2c(sc(n2)C)
    C    		 (2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone
    25503
    K0B    		 1 C27 H22 F2 N8 O InChI=1S/C27H22F2N8O/c28-
    19-7-8-20-23(22(19)29)33-
    21(32-20)14-30-25-24-26(3
    5-27(34-25)36-9-11-38-12-
    10-36)37(15-31-24)18-6-5-
    16-3-1-2-4-17(16)13-18/h1
    -8,13,15H,9-12,14H2,(H,32
    ,33)(H,30,34,35);
    DOPHVIBXJOSQHB-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)n3cnc4c3nc(nc4NCc5[nH]c6
    ccc(c(c6n5)F)F)N7CCOCC7; Fc1ccc2[nH]c(CN
    c3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)
    nc2c1F    		 ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
    25504
    K0C    		 4 C19 H18 N4 O S InChI=1S/C19H18N4OS/c1-11
    -9-21-16(12(2)18(11)24-3)
    10-25-19-22-15-7-6-14-13(
    17(15)23-19)5-4-8-20-14/h
    4-9H,10H2,1-3H3,(H,22,23);
    ZCTVXZKHWUMYFI-UHFFFAOYSA-N    		 COc1c(C)cnc(CSc2[nH]c3c(ccc4ncccc34)n2)c
    1C; Cc1cnc(c(c1OC)C)CSc2[nH]c3c4cccnc4cc
    c3n2; Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncccc3c
    2[NH]1    		 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-f]quinoline
    25505
    K0D
    ZINC000049090219    		 11 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-6-
    5-14-7(2)4-12(6)9(13)8-3-
    10-15-11-8/h3,6-7H,4-5H2,
    1-2H3/t6-,7+/m0/s1;
    IKMQGCCZPWFVJE-NKWVEPMBSA-N    		 CC1CN(C(CO1)C)C(=O)c2cnsn2; n2cc(C(N1C(C
    )COC(C)C1)=O)ns2; C[C@@H]1CN([C@H](CO1)C
    )C(=O)c2cnsn2; C[CH]1CN([CH](C)CO1)C(=O)
    c2cnsn2; C[C@@H]1CN([C@@H](C)CO1)C(=O)c2
    cnsn2    		 [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
    25506
    K0E
    CHEMBL4211454
    ZINC000202060564    		 1 C23 H19 F3 N8 O InChI=1S/C23H19F3N8O/c24-
    13-2-1-3-14(10-13)34-12-2
    8-20-21(31-23(32-22(20)34
    )33-6-8-35-9-7-33)27-11-1
    7-29-16-5-4-15(25)18(26)1
    9(16)30-17/h1-5,10,12H,6-
    9,11H2,(H,29,30)(H,27,31,
    32);
    CEBMEQPREMCWOL-UHFFFAOYSA-N    		 Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc
    5n4)nc(nc23)N6CCOCC6; c1cc(cc(c1)F)n2cnc
    3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOC
    C6    		 ~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
    25507
    K0F    		 0 C29 H29 N2 O4 InChI=1S/C29H29N2O4/c1-32
    -25-8-7-21-22(6-4-3-5-19-
    9-12-30-13-10-19)28-23-16
    -27-26(34-18-35-27)15-20(
    23)11-14-31(28)17-24(21)2
    9(25)33-2/h7-10,12-13,15-
    17H,3-6,11,14,18H2,1-2H3/
    q+1;
    YAGGXYGFEKMOOG-UHFFFAOYSA-N    		 COc1ccc2c(c1OC)c[n+]3c(c2CCCCc4ccncc4)-c
    5cc6c(cc5CC3)OCO6; COc1ccc2c(CCCCc3ccncc
    3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC    		 16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene;
    Berberine
    25508
    K0G
    CHEMBL1412642
    ZINC000000037406    		 22 C12 H11 N3 O InChI=1S/C12H11N3O/c16-12
    (14-10-5-2-1-3-6-10)15-11
    -7-4-8-13-9-11/h1-9H,(H2,
    14,15,16);
    WBKYYDBHEGTTON-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)Nc2cccnc2; c1ccc(cc1)NC(=O
    )Nc2cccnc2; N(c1cccnc1)C(Nc2ccccc2)=O    		 N-phenyl-N'-pyridin-3-ylurea
    25509
    K0H    		 1 C36 H44 Cl N5 O7 InChI=1S/C36H44ClN5O7/c1-
    4-25-11-10-23-15-19-39(31
    (23)34(47)40(25)21-30(44)
    49-3)33(46)29-13-12-26-14
    -17-36(35(48)42(26)29)16-
    7-18-41(36)32(45)28(38-22
    (2)43)20-24-8-5-6-9-27(24
    )37/h5-6,8-11,14,17,23,25
    -26,28-29,31H,4,7,12-13,1
    5-16,18-21H2,1-3H3,(H,38,
    43)/t23-,25+,26-,28-,29-,
    31-,36+/m0/s1;
    VSCCVWMHHYBOGJ-WZYZTGQKSA-N    		 CCC1C=CC2CCN(C2C(=O)N1CC(=O)OC)C(=O)C3CC
    C4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=
    O)C)C=C4; CC[C@@H]1C=C[C@H]2CCN([C@@H]2C
    (=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@H]4C=C[C
    @]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)
    C(=O)N34; CC[CH]1C=C[CH]2CCN([CH]2C(=O)N
    1CC(=O)OC)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5
    C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34;
    CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=
    O)OC)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(
    CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4    		 methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate
    25510
    K0I
    CHEMBL3188597
    ZINC000095616592    		 7 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c28-2
    1(29)8-12-24-19-15-20(26-
    22(25-19)18-7-3-4-11-23-1
    8)27-13-9-16-5-1-2-6-17(1
    6)10-14-27/h1-7,11,15H,8-
    10,12-14H2,(H,28,29)(H,24
    ,25,26);
    AVZCPICCWKMZDT-UHFFFAOYSA-N    		 OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc
    4CC3; c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4cc
    ccn4)NCCC(=O)O; O=C(O)CCNc2nc(c1ncccc1)n
    c(c2)N3CCc4c(CC3)cccc4    		 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid;
    3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
    25511
    K0J
    ZINC000070190771    		 7 C5 H8 N4 O InChI=1S/C5H8N4O/c1-2-6-5
    (10)4-3-7-9-8-4/h3H,2H2,1
    H3,(H,6,10)(H,7,8,9);
    VTJBQJOBKLNCDW-UHFFFAOYSA-N    		 n1nnc(c1)C(NCC)=O; CCNC(=O)c1c[nH]nn1 N-ethyl-1H-1,2,3-triazole-4-carboxamide
    25512
    K0K    		 1 C35 H42 Cl N5 O7 InChI=1S/C35H42ClN5O7/c1-
    3-24-10-9-22-14-18-38(30(
    22)33(47)39(24)20-29(43)4
    4)32(46)28-12-11-25-13-16
    -35(34(48)41(25)28)15-6-1
    7-40(35)31(45)27(37-21(2)
    42)19-23-7-4-5-8-26(23)36
    /h4-5,7-10,13,16,22,24-25
    ,27-28,30H,3,6,11-12,14-1
    5,17-20H2,1-2H3,(H,37,42)
    (H,43,44)/t22-,24+,25-,27
    -,28-,30-,35+/m0/s1;
    VKBPCLAGXRQASF-TUFUIHJKSA-N    		 CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=
    O)O)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(C
    CCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4;
    CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(
    O)=O)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C
    (=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34;
    CCC1C=CC2CCN(C2C(=O)N1CC(=O)O)C(=O)C3CCC
    4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O
    )C)C=C4; CC[CH]1C=C[CH]2CCN([CH]2C(=O)N1
    CC(O)=O)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(
    =O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34    		 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid
    25513
    K0L    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-6-3
    -8(11)4-7(2)10(6)14-5-9(1
    2)13/h3-4H,5,11H2,1-2H3,(
    H,12,13);
    VBBVKAACCNVDOH-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCC(=O)O)C)N; Cc1cc(N)cc(C)c1
    OCC(O)=O; O=C(O)COc1c(cc(cc1C)N)C    		 (4-amino-2,6-dimethylphenoxy)acetic acid
    25514
    K0M
    ZINC000024475473    		 8 C9 H10 N4 O2 InChI=1S/C9H10N4O2/c1-6-5
    -7(15-12-6)9(14)10-8-3-4-
    13(2)11-8/h3-5H,1-2H3,(H,
    10,11,14);
    DMCIRIFKONIQNK-UHFFFAOYSA-N    		 Cn1ccc(NC(=O)c2onc(C)c2)n1; N(c1nn(cc1)C
    )C(c2onc(C)c2)=O; Cc1cc(on1)C(=O)Nc2ccn(
    n2)C    		 3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide
    25515
    K0N
    CHEMBL4778120    		 1 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c1-1
    7(2,3)15-20-21-16(25-15)1
    9-14(23)11(9-18)7-10-5-6-
    12(22)13(8-10)24-4/h5-8,2
    2H,1-4H3,(H,19,21,23)/b11
    -7+;
    QETDAIRBSSGKBC-YRNVUSSQSA-N    		 CC(C)(C)c1nnc(s1)NC(=O)C(=Cc2ccc(c(c2)OC
    )O)C#N; COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(
    nn2)C(C)(C)C; CC(C)(C)c1nnc(s1)NC(=O)/C(
    =C/c2ccc(c(c2)OC)O)/C#N; COc1cc(ccc1O)\C
    =C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C    		 (~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
    25516
    K0P
    ZINC000000355878    		 5 C12 H14 N4 O InChI=1S/C12H14N4O/c1-2-1
    6-9-10(7-15-16)6-14-12(17
    )11-4-3-5-13-8-11/h3-5,7-
    9H,2,6H2,1H3,(H,14,17);
    BMMWLPQUDGCRRJ-UHFFFAOYSA-N    		 CCn1cc(CNC(=O)c2cccnc2)cn1; N(Cc1cnn(c1)
    CC)C(c2cnccc2)=O; CCn1cc(cn1)CNC(=O)c2cc
    cnc2    		 N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
    25517
    K0Q
    CHEMBL4455738    		 1 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c21-1
    5-6-3-9-20(17(15)23)11-16
    (22)18-8-7-12-10-19-14-5-
    2-1-4-13(12)14/h1-6,9-10,
    19,21H,7-8,11H2,(H,18,22);
    NRCSONGNAATKNC-UHFFFAOYSA-N    		 OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O
    ; c1ccc2c(c1)c(c[nH]2)CCNC(=O)CN3C=CC=C(
    C3=O)O    		 ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide
    25518
    K0R    		 1 C18 H15 Cl N6 O InChI=1S/C18H15ClN6O/c1-1
    1-15(19)16(24(2)23-11)17(
    26)21-14-8-9-25-10-13(20-
    18(25)22-14)12-6-4-3-5-7-
    12/h3-10H,1-2H3,(H,20,21,
    22,26);
    GWSNRQDCTSDALC-UHFFFAOYSA-N    		 Clc1c(C(=O)Nc2ccn3cc(nc3n2)c2ccccc2)n(C)
    nc1C; Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2
    )c4ccccc4)Cl; Cn1nc(C)c(Cl)c1C(=O)Nc2ccn
    3cc(nc3n2)c4ccccc4    		 4-chloro-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    25519
    K0S
    ZINC000000115413    		 5 C11 H12 N4 O S InChI=1S/C11H12N4OS/c1-2-
    5-9-14-15-11(17-9)13-10(1
    6)8-6-3-4-7-12-8/h3-4,6-7
    H,2,5H2,1H3,(H,13,15,16);
    YLIXOWXKFVUKRS-UHFFFAOYSA-N    		 CCCc1sc(NC(=O)c2ccccn2)nn1; CCCc1nnc(s1)
    NC(=O)c2ccccn2; n1nc(CCC)sc1NC(c2ncccc2)
    =O    		 N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
    25520
    K0T
    CHEMBL4636775    		 1 C34 H45 N7 O6 S InChI=1S/C34H45N7O6S/c1-4
    0(2)28-17-8-14-25-24(28)1
    3-9-18-30(25)48(46,47)41-
    22-7-6-16-29(41)32(43)38-
    26(20-19-23-11-4-3-5-12-2
    3)31(42)39-27(33(44)45)15
    -10-21-37-34(35)36/h3-5,8
    -9,11-14,17-18,26-27,29H,
    6-7,10,15-16,19-22H2,1-2H
    3,(H,38,43)(H,39,42)(H,44
    ,45)(H4,35,36,37)/t26-,27
    -,29-/m0/s1;
    MKNCAFDCRIGOAN-YCVJPRETSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N3CCCCC3C(=O
    )NC(CCc4ccccc4)C(=O)NC(CCCNC(=N)N)C(=O)O
    ; CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[C
    @H]3C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H]
    (CCCNC(N)=N)C(O)=O; CN(C)c1cccc2c1cccc2[
    S](=O)(=O)N3CCCC[CH]3C(=O)N[CH](CCc4cccc
    c4)C(=O)N[CH](CCCNC(N)=N)C(O)=O; [H]/N=C
    (/N)\NCCC[C@@H](C(=O)O)NC(=O)[C@H](CCc1c
    cccc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c3cccc
    4c3cccc4N(C)C    		 (2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid
    25521
    K0U    		 3 C11 H11 Cl3 O2 S InChI=1S/C11H11Cl3O2S/c1-
    5(2)10(11(15)16)17-9-4-7(
    13)6(12)3-8(9)14/h3-5,10H
    ,1-2H3,(H,15,16)/t10-/m1/
    s1;
    NZZHJGDJZXXDGX-SNVBAGLBSA-N    		 CC(C)[CH](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O; Cl
    c1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl; CC(C)[C
    @@H](C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl; CC(C)[C
    @@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O; CC(C)C(
    C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl    		 (2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
    25522
    K0V
    CHEMBL1469026
    ZINC000000800871    		 9 C12 H22 N2 O3 InChI=1S/C12H22N2O3/c1-12
    (2,3)13-11(16)14-7-5-9(6-
    8-14)10(15)17-4/h9H,5-8H2
    ,1-4H3,(H,13,16);
    YNDIZCMKDPECRX-UHFFFAOYSA-N    		 COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C; N(C(C)(
    C)C)C(=O)N1CCC(CC1)C(OC)=O; CC(C)(C)NC(=
    O)N1CCC(CC1)C(=O)OC    		 methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
    25523
    K0W    		 4 C6 H20 O30 P8 InChI=1S/C6H20O30P8/c7-37
    (8,9)29-1-2(30-38(10,11)1
    2)4(32-40(16,17)18)6(34-4
    4(27,28)36-42(22,23)24)5(
    3(1)31-39(13,14)15)33-43(
    25,26)35-41(19,20)21/h1-6
    H,(H,25,26)(H,27,28)(H2,7
    ,8,9)(H2,10,11,12)(H2,13,
    14,15)(H2,16,17,18)(H2,19
    ,20,21)(H2,22,23,24)/t1-,
    2-,3+,4+,5-,6+/m0/s1;
    GXPFHIDIIMSLOF-FTYOSCRSSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)OP(=O)(
    O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O; O[P](O)(=O)O[C@H]1[C@H
    ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]
    (O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(=
    O)O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O; O[P]
    (O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[C
    H](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(
    O)=O; [C@@H]1([C@@H]([C@H]([C@@H]([C@@H]
    ([C@@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O
    P(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O    		 [(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
    25524
    K0X
    CHEMBL4290493
    ZINC000205636120    		 2 C24 H34 F N7 O2 InChI=1S/C24H34FN7O2/c25-
    18-10-8-17(9-11-18)15-30-
    22(33)19-16-31-24-29-14-5
    -2-1-4-13-28-23(34)20(26)
    7-3-6-12-27-21(19)32-24/h
    8-11,16,20H,1-7,12-15,26H
    2,(H,28,34)(H,30,33)(H2,2
    7,29,31,32)/t20-/m0/s1;
    ONIHBIZGUJZDHG-FQEVSTJZSA-N    		 c1cc(ccc1CNC(=O)c2cnc3nc2NCCCCC(C(=O)NCC
    CCCCN3)N)F; c1cc(ccc1CNC(=O)c2cnc3nc2NCC
    CC[C@@H](C(=O)NCCCCCCN3)N)F; N[C@H]1CCCC
    Nc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc
    3; C1CCCNC(=O)C(N)CCCCNc2c(cnc(NCC1)n2)C
    (=O)NCc3ccc(cc3)F; N[CH]1CCCCNc2nc(NCCCC
    CCNC1=O)ncc2C(=O)NCc3ccc(F)cc3    		 (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide;
    UNC2541
    25525
    K0Y
    ZINC000000128548    		 6 C8 H10 N2 O4 InChI=1S/C8H10N2O4/c1-5-3
    -6(10-14-5)8(12)9-4-7(11)
    13-2/h3H,4H2,1-2H3,(H,9,1
    2);
    FPAQMEYCJIMDCC-UHFFFAOYSA-N    		 COC(=O)CNC(=O)c1cc(C)on1; Cc1cc(no1)C(=O
    )NCC(=O)OC; n1c(C(NCC(OC)=O)=O)cc(C)o1    		 methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate
    25526
    K0Z
    CHEMBL4795023    		 1 C13 H9 Br N4 O3 S InChI=1S/C13H9BrN4O3S/c1-
    21-10-5-7(2-3-9(10)19)4-8
    (6-15)11(20)16-13-18-17-1
    2(14)22-13/h2-5,19H,1H3,(
    H,16,18,20)/b8-4+;
    IOTWDUPCILVATH-XBXARRHUSA-N    		 COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2nnc(s2)B
    r; COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(Br)nn
    2; COc1cc(ccc1O)C=C(C#N)C(=O)Nc2nnc(s2)B
    r; COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(Br)
    nn2    		 (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
    25527
    K10
    CHEMBL411930
    DB08035
    ZINC000029050717    		 1 C18 H23 N5 InChI=1S/C18H23N5/c1-11-6
    -7-12(2)13(8-11)9-14-15-1
    6(19)20-10-21-17(15)23(22
    -14)18(3,4)5/h6-8,10H,9H2
    ,1-5H3,(H2,19,20,21);
    QUPXEJURIFFVSX-UHFFFAOYSA-N    		 Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c
    1; Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C
    )N)C; n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C
    )(C)C)N    		 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
    25528
    K11
    CHEMBL463323
    ZINC000039205007    		 1 C28 H20 F3 N7 O InChI=1S/C28H20F3N7O/c1-3
    2-26-34-14-12-21(35-26)19
    -7-4-13-33-25(19)39-24-11
    -10-20(17-5-2-3-6-18(17)2
    4)36-27-37-22-9-8-16(28(2
    9,30)31)15-23(22)38-27/h2
    -15H,1H3,(H,32,34,35)(H2,
    36,37,38);
    VIHXUAKPZPXVSW-UHFFFAOYSA-N    		 CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5
    [nH]c6cc(ccc6n5)C(F)(F)F; FC(F)(F)c6cc1c
    (nc(n1)Nc5c2ccccc2c(Oc4ncccc4c3nc(ncc3)N
    C)cc5)cc6; CNc1nccc(n1)c2cccnc2Oc3ccc(Nc
    4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36    		 N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
    25529
    K12
    ZINC000066156892    		 0 C12 H27 O5 P InChI=1S/C12H27O5P/c13-11
    -9-7-5-3-1-2-4-6-8-10-12-
    17-18(14,15)16/h13H,1-12H
    2,(H2,14,15,16);
    QDHWEQVVRFFGKU-UHFFFAOYSA-N    		 OCCCCCCCCCCCCO[P](O)(O)=O; C(CCCCCCOP(=O
    )(O)O)CCCCCO; O=P(OCCCCCCCCCCCCO)(O)O    		 12-hydroxydodecyl dihydrogen phosphate
    25530
    K13
    ZINC000098209062    		 10 C28 H39 N3 O7 S InChI=1S/C28H39N3O7S/c1-3
    -19(2)16-31(39(34,35)22-1
    1-9-21(29)10-12-22)17-25(
    32)24(15-20-7-5-4-6-8-20)
    30-28(33)38-26-18-37-27-2
    3(26)13-14-36-27/h4-12,19
    ,23-27,32H,3,13-18,29H2,1
    -2H3,(H,30,33)/t19-,23-,2
    4-,25+,26-,27+/m0/s1;
    NKLRQHQHYBFPSD-DRMLODCJSA-N    		 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N
    C(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(
    =O)c4ccc(N)cc4; CC[C@H](C)C[N@@](C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C
    @H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CC[CH](
    C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2
    CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4;
    O=S(=O)(c1ccc(N)cc1)N(CC(C)CC)CC(O)C(NC
    (=O)OC2COC3OCCC23)Cc4ccccc4; CCC(C)CN(CC
    (C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)
    (=O)c4ccc(cc4)N    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
    25531
    K14
    ZINC000098209063    		 6 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-4
    -20(2)17-31(40(34,35)23-1
    2-10-22(36-3)11-13-23)18-
    26(32)25(16-21-8-6-5-7-9-
    21)30-29(33)39-27-19-38-2
    8-24(27)14-15-37-28/h5-13
    ,20,24-28,32H,4,14-19H2,1
    -3H3,(H,30,33)/t20-,24-,2
    5-,26+,27-,28+/m0/s1;
    CXUFZTSMYKDYRK-QKULBLGOSA-N    		 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc
    (OC)cc4; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc
    1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23
    )[S](=O)(=O)c4ccc(OC)cc4; O=S(=O)(c1ccc(
    OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCC
    C23)Cc4ccccc4; CCC(C)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)
    OC; CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccc
    cc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S
    (=O)(=O)c4ccc(cc4)OC    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate
    25532
    K15
    CHEMBL1290526
    ZINC000064549627    		 1 C20 H33 N7 O5 InChI=1S/C20H33N7O5/c1-2-
    3-4-5-7-26(8-6-12(21)20(3
    0)31)9-13-15(28)16(29)19(
    32-13)27-11-25-14-17(22)2
    3-10-24-18(14)27/h10-13,1
    5-16,19,28-29H,2-9,21H2,1
    H3,(H,30,31)(H2,22,23,24)
    /t12-,13+,15+,16+,19+/m0/
    s1;
    PUFLVFWUSGLSNL-BPAMBQHCSA-N    		 CCCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCC
    N(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(N)
    CCN(CCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O; CCCCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O; CCCCCCN(CC[CH](N)C(O)=O)
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23    		 5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine
    25533
    K16
    CHEMBL255708
    ZINC000003871989    		 1 C28 H38 N2 O4 InChI=1S/C28H38N2O4/c1-5-
    17-16-30-9-7-19-13-27(33-
    3)28(34-4)15-22(19)24(30)
    11-20(17)10-23-21-14-26(3
    2-2)25(31)12-18(21)6-8-29
    -23/h12-15,17,20,23-24,29
    ,31H,5-11,16H2,1-4H3/t17-
    ,20-,23+,24-/m0/s1;
    DTGZHCFJNDAHEN-OZEXIGSWSA-N    		 CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[
    C@@H]4c5cc(c(cc5CCN4)O)OC)OC)OC; CC[C@H]
    1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C
    @H]4NCCc5cc(O)c(OC)cc45; CCC1CN2CCc3cc(c
    (cc3C2CC1CC4c5cc(c(cc5CCN4)O)OC)OC)OC; C
    C[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[
    CH]4NCCc5cc(O)c(OC)cc45    		 Cephaeline;
    (1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
    25534
    K17
    CHEMBL373937
    ZINC000002528524    		 6 C7 H2 Br4 N2 InChI=1S/C7H2Br4N2/c8-2-3
    (9)5(11)7-6(4(2)10)12-1-1
    3-7/h1H,(H,12,13);
    LOEIRDBRYBHAJB-UHFFFAOYSA-N    		 Brc1c(Br)c(Br)c2nc[nH]c2c1Br; c1[nH]c2c(
    n1)c(c(c(c2Br)Br)Br)Br; Brc2c1c(ncn1)c(B
    r)c(Br)c2Br    		 4,5,6,7-TETRABROMO-BENZIMIDAZOLE
    25535
    K18    		 4 C17 H20 N6 O InChI=1S/C17H20N6O/c1-13-
    12-14(2)22(21-13)11-10-18
    -17(24)20-16-8-9-19-23(16
    )15-6-4-3-5-7-15/h3-9,12H
    ,10-11H2,1-2H3,(H2,18,20,
    24);
    RCKSDRHRTDJTNW-UHFFFAOYSA-N    		 Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C; C
    c1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1; Cc
    1cc(C)nn1CCNC(=O)Nc1ccnn1c1ccccc1    		 N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
    25536
    K19
    ZINC000098209064    		 6 C29 H37 N3 O7 S2 InChI=1S/C29H37N3O7S2/c1-
    3-19(2)15-32(41(35,36)21-
    9-10-23-27(14-21)40-18-30
    -23)16-25(33)24(13-20-7-5
    -4-6-8-20)31-29(34)39-26-
    17-38-28-22(26)11-12-37-2
    8/h4-10,14,18-19,22,24-26
    ,28,33H,3,11-13,15-17H2,1
    -2H3,(H,31,34)/t19-,22-,2
    4-,25+,26-,28+/m0/s1;
    COTBSCQKHDXTHH-RPEWIUDZSA-N    		 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C
    CO3)O)S(=O)(=O)c4ccc5c(c4)scn5; O=C(OC1C
    2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(C)CC)S(
    =O)(=O)c4ccc5ncsc5c4; CC[C@H](C)CN(C[C@@
    H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H
    ]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4;
    CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)
    NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)
    (=O)c4ccc5c(c4)scn5; CC[CH](C)CN(C[CH](O
    )[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[C
    H]23)[S](=O)(=O)c4ccc5ncsc5c4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
    25537
    K1A
    ZINC000192455206    		 9 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-5-
    8(6(2)14-11-5)4-12-9(13)1
    5-7(3)10-12/h4H2,1-3H3;
    QMZRSGJUZDOFDN-UHFFFAOYSA-N    		 N1(C(SC(=N1)C)=O)Cc2c(C)noc2C; Cc1c(c(on
    1)C)CN2C(=O)SC(=N2)C; Cc1onc(C)c1CN2N=C(
    C)SC2=O    		 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one
    25538
    K1B
    CHEMBL4798710    		 1 C12 H6 Br N5 O4 S InChI=1S/C12H6BrN5O4S/c13
    -11-16-17-12(23-11)15-10(
    20)7(5-14)3-6-1-2-9(19)8(
    4-6)18(21)22/h1-4,19H,(H,
    15,17,20)/b7-3+;
    PPZONJBKAANLPU-XVNBXDOJSA-N    		 c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+]
    (=O)[O-])O; Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(
    Br)nn2)cc1[N+]([O-])=O; c1cc(c(cc1/C=C(\
    C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O; O
    c1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+](
    [O-])=O    		 (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
    25539
    K1C    		 1 C21 H24 F2 N10 O9 P2 InChI=1S/C21H24F2N10O9P2/
    c22-11-9(32-6-30-13-17(24
    )26-4-28-19(13)32)1-8-2-3
    8-43(34,35)42-16-10(3-39-
    44(36,37)41-15(8)11)40-21
    (12(16)23)33-7-31-14-18(2
    5)27-5-29-20(14)33/h4-12,
    15-16,21H,1-3H2,(H,34,35)
    (H,36,37)(H2,24,26,28)(H2
    ,25,27,29)/t8-,9-,10-,11+
    ,12-,15-,16-,21-/m1/s1;
    VVYHCAAXASVXER-PBMJJGOWSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O
    [CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]
    4[CH]3F)n6cnc7c(N)ncnc67; Nc1ncnc2n(cnc1
    2)[C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@@
    H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[
    C@H]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(c
    n2)[C@@H]3C[C@@H]4COP(=O)(O[C@@H]5[C@@H]
    (COP(=O)(O[C@H]4[C@H]3F)O)O[C@H]([C@@H]5
    F)n6cnc7c6ncnc7N)O)N; c1nc(c2c(n1)n(cn2)
    C3CC4COP(=O)(OC5C(COP(=O)(OC4C3F)O)OC(C5
    F)n6cnc7c6ncnc7N)O)N    		 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
    25540
    K1D
    ZINC000197371642    		 7 C8 H9 N5 InChI=1S/C8H9N5/c1-2-13(3
    -1)8-6-7(10-4-9-6)11-5-12
    -8/h4-5H,1-3H2,(H,9,10,11
    ,12);
    ACPXQMYLXLKGKU-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(ncn2)N3CCC3; n2cnc1ncnc1c
    2N3CCC3; C1CN(C1)c2ncnc3[nH]cnc23    		 6-(azetidin-1-yl)-9H-purine
    25541
    K1E
    CHEMBL4582624    		 2 C25 H32 N10 O2 InChI=1S/C25H32N10O2/c1-3
    3-16-19(15-27-33)30-24-31
    -21-8-5-18(9-10-26)28-22(
    21)23(32-24)29-17-3-6-20(
    7-4-17)34-11-13-35(14-12-
    34)25(36)37-2/h5,8,15-17,
    20H,3-4,6-7,9,11-14H2,1-2
    H3,(H2,29,30,31,32)/t17-,
    20-;
    RPGMSHCJIWHISY-IRJFHVNHSA-N    		 COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(N
    c4cnn(C)c4)nc5ccc(CC#N)nc35; COC(=O)N1CC
    N(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)
    c4)nc5ccc(CC#N)nc35; Cn1cc(cn1)Nc2nc3ccc
    (nc3c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)CC
    #N    		 methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
    25542
    K1F
    CHEMBL4174573    		 0 C10 H14 N3 O9 P InChI=1S/C10H14N3O9P/c11-
    8(16)5-9(17)13(2-1-12-5)1
    0-7(15)6(14)4(22-10)3-21-
    23(18,19)20/h1-2,4,6-7,10
    ,14-15H,3H2,(H2,11,16)(H2
    ,18,19,20)/t4-,6-,7-,10-/
    m1/s1;
    DZEZSGXCBIFRRE-KQYNXXCUSA-N    		 C1=CN(C(=O)C(=N1)C(=O)N)C2C(C(C(O2)COP(=
    O)(O)O)O)O; C1=CN(C(=O)C(=N1)C(=O)N)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
    ; NC(=O)C1=NC=CN([C@@H]2O[C@H](CO[P](O)(
    O)=O)[C@@H](O)[C@H]2O)C1=O; NC(=O)C1=NC=
    CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2
    O)C1=O    		 [(2R,3S,4R,5R)-5-(3-aminocarbonyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    Beta-D-riboruranosyl-3-oxo-2-pyrazinecarboxamide;
    T1106 nucleoside analogue
    25543
    K1G
    ZINC000001577349    		 6 C10 H15 N5 InChI=1S/C10H15N5/c1-7(2)
    14(3)9-8-5-13-15(4)10(8)1
    2-6-11-9/h5-7H,1-4H3;
    ACQZDWVVKAKBAO-UHFFFAOYSA-N    		 n1cnc2n(C)ncc2c1N(C)C(C)C; CC(C)N(C)c1nc
    nc2n(C)ncc12; CC(C)N(C)c1c2cnn(c2ncn1)C    		 N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    25544
    K1H
    CHEMBL4455718    		 2 C21 H26 N6 O2 InChI=1S/C21H26N6O2/c1-29
    -21(28)27-10-8-26(9-11-27
    )17-5-3-16(4-6-17)25-20-1
    8-12-15(13-22)2-7-19(18)2
    3-14-24-20/h2,7,12,14,16-
    17H,3-6,8-11H2,1H3,(H,23,
    24,25)/t16-,17-;
    YCFRZMCRPHNZOC-QAQDUYKDSA-N    		 COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3n
    cnc4ccc(cc34)C#N; COC(=O)N1CCN(CC1)[CH]2
    CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N; COC(=O)
    N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N    		 methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
    25545
    K1I    		 4 C21 H14 F2 N4 O5 S InChI=1S/C21H14F2N4O5S/c1
    -33(29,30)14-5-2-4-13(12-
    14)26-11-9-17(28)19(25-26
    )15-8-10-24-27(15)16-6-3-
    7-18-20(16)32-21(22,23)31
    -18/h2-12H,1H3;
    AXMCJHYRGLVVQS-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3cc
    nn3c4cccc5c4OC(O5)(F)F; CS(=O)(=O)c1cccc
    (c1)N1C=CC(=O)C(=N1)c1ccnn1c1cccc2OC(F)(
    F)Oc12; C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)
    C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45    		 3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
    25546
    K1J
    ZINC000107525208    		 2 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-6-7
    (2)13-5-4-12(6)9-10-8(3)1
    1-14-9/h6-7H,4-5H2,1-3H3/
    t6-,7+/m1/s1;
    ZYTILAVGDCNHRS-RQJHMYQMSA-N    		 Cc1nc(sn1)N2CCO[C@H]([C@H]2C)C; C[CH]1OC
    CN([CH]1C)c2snc(C)n2; C[C@@H]1OCCN([C@@H
    ]1C)c2snc(C)n2; Cc1nc(sn1)N2CCOC(C2C)C;
    n1c(snc1C)N2C(C)C(C)OCC2    		 (2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
    25547
    K1L    		 2 C21 H24 F N9 O11 P2 InChI=1S/C21H24FN9O11P2/c
    22-11-16-10(40-21(11)31-7
    -28-12-17(23)24-4-25-18(1
    2)31)3-39-44(36,37)41-15-
    8(2-38-43(34,35)42-16)1-9
    (14(15)32)30-6-29-13-19(3
    0)26-5-27-20(13)33/h4-11,
    14-16,21,32H,1-3H2,(H,34,
    35)(H,36,37)(H2,23,24,25)
    (H,26,27,33)/t8-,9-,10-,1
    1-,14+,15-,16-,21-/m1/s1;
    SOEFHQXFHXZBEJ-FAWVPDCCSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O
    [CH]5[CH](O)[CH](C[CH]5CO[P](O)(=O)O[CH]
    4[CH]3F)n6cnc7C(=O)N=CNc67; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C
    @@H](O)[C@@H](C[C@@H]5CO[P](O)(=O)O[C@H]
    4[C@H]3F)n6cnc7C(=O)N=CNc67; c1nc(c2c(n1
    )n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5O)n6
    cnc7c6NC=NC7=O)COP(=O)(O4)O)O)F)N; c1nc(
    c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3
    )COP(=O)(O[C@@H]5[C@H](C[C@H]([C@@H]5O)n
    6cnc7c6NC=NC7=O)COP(=O)(O4)O)O)F)N    		 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
    25548
    K1N    		 2 C35 H40 Cl N5 O7 InChI=1S/C35H40ClN5O7/c1-
    20(42)37-26(19-22-5-2-3-6
    -25(22)36)30(43)39-17-4-1
    5-35(39)16-13-24-9-11-27(
    41(24)34(35)48)31(44)38-1
    8-14-21-7-8-23-10-12-28(3
    3(46)47)40(23)32(45)29(21
    )38/h2-3,5-8,13,16,21,23-
    24,26-29H,4,9-12,14-15,17
    -19H2,1H3,(H,37,42)(H,46,
    47)/t21-,23-,24-,26-,27-,
    28-,29-,35+/m0/s1;
    AYDUPBNKBXOHLZ-QHVDBZGRSA-N    		 CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C
    =C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[C
    H]7CC[CH](N7C(=O)[CH]56)C(O)=O; CC(=O)NC
    (Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=
    O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=C6;
    CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@
    ]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@
    @H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O
    )=O; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC
    C[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5C
    C[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O
    )C=C6    		 (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    25549
    K1O    		 2 C14 H12 Cl N9 InChI=1S/C14H12ClN9/c1-16
    -12-10-13(19-14(15)18-12)
    24(7-17-10)6-8-3-2-4-9(5-
    8)11-20-22-23-21-11/h2-5,
    7H,6H2,1H3,(H,16,18,19)(H
    ,20,21,22,23);
    VMNFBTLKOSIOSF-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]
    nnn4; CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nn
    n4)cnc12    		 2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine
    25550
    K1P
    ZINC000071790410    		 5 C8 H14 N4 S InChI=1S/C8H14N4S/c1-7-10
    -8(13-11-7)12-5-2-3-9-4-6
    -12/h9H,2-6H2,1H3;
    MZKLTZIEMSVRMI-UHFFFAOYSA-N    		 Cc1nc(sn1)N2CCCNCC2; Cc1nsc(n1)N2CCCNCC2
    ; n1c(snc1C)N2CCNCCC2    		 1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
    25551
    K1Q
    CHEMBL4443772    		 2 C29 H30 F N3 O3 InChI=1S/C29H30FN3O3/c1-1
    9(2)33-29(35)24-10-6-5-9-
    23(24)28(32-33)22-12-14-2
    6(36-3)21(18-22)13-15-27(
    34)31-17-16-20-8-4-7-11-2
    5(20)30/h4-8,11-12,14,18-
    19,23-24H,9-10,16-17H2,1-
    3H3,(H,31,34)/t23-,24+/m0
    /s1;
    UAIXEGFVIVPDNH-BJKOFHAPSA-N    		 COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(
    C)C)C(=O)[C@@H]4CC=CC[C@H]34; CC(C)N1C(=
    O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc
    4ccccc4F)OC; COc1ccc(cc1C#CC(=O)NCCc2ccc
    cc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34;
    CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3c
    cc(c(c3)C#CC(=O)NCCc4ccccc4F)OC    		 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide
    25552
    K1R    		 0 C7 H15 N3 O5 S2 InChI=1S/C7H15N3O5S2/c8-4
    (6(11)12)1-2-17(15)10-16-
    3-5(9)7(13)14/h4-5,10H,1-
    3,8-9H2,(H,11,12)(H,13,14
    )/t4-,5-,17+/m0/s1;
    DHJNYCBDPASKIW-QJBRIOCBSA-N    		 N[CH](CC[S](=O)NSC[CH](N)C(O)=O)C(O)=O;
    N[C@@H](CC[S@@](=O)NSC[C@H](N)C(O)=O)C(O
    )=O; C(C[S@@](=O)NSC[C@@H](C(=O)O)N)[C@@
    H](C(=O)O)N; C(CS(=O)NSCC(C(=O)O)N)C(C(=
    O)O)N; O=S(NSCC(N)C(=O)O)CCC(C(=O)O)N    		 (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID;
    N-THIOSULFOXIMIDE
    25553
    K1S
    CHEMBL132767
    DB09283
    ZINC000000002202    		 7 C10 H15 N5 InChI=1S/C10H15N5/c1-4-14
    (5-2)9-6-8(3)13-10-11-7-1
    2-15(9)10/h6-7H,4-5H2,1-3
    H3;
    GSNOZLZNQMLSKJ-UHFFFAOYSA-N    		 CCN(CC)c1cc(C)nc2ncnn12; CCN(CC)c1cc(nc2
    n1ncn2)C; n1c(cc(n2ncnc12)N(CC)CC)C    		 N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    25554
    K1T
    ZINC000095921001    		 4 C19 H28 N2 O5 InChI=1S/C19H28N2O5/c1-12
    (2)8-13(10-21-16(22)4-3-7
    -20)9-14-5-6-15-18(26-11-
    25-15)17(14)19(23)24/h5-6
    ,12-13H,3-4,7-11,20H2,1-2
    H3,(H,21,22)(H,23,24)/t13
    -/m0/s1;
    RVKWMXPCIVFAJW-ZDUSSCGKSA-N    		 CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(
    O)=O; CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC
    (=O)CCCN; O=C(O)c1c(ccc2OCOc12)CC(CC(C)C
    )CNC(=O)CCCN; CC(C)C[CH](CNC(=O)CCCN)Cc1
    ccc2OCOc2c1C(O)=O; CC(C)C[C@@H](Cc1ccc2c
    (c1C(=O)O)OCO2)CNC(=O)CCCN    		 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
    25555
    K1U    		 7 C19 H18 O4 S InChI=1S/C19H18O4S/c20-17
    (15-9-5-2-6-10-15)13-24-1
    9(23)16(12-18(21)22)11-14
    -7-3-1-4-8-14/h1-10,16H,1
    1-13H2,(H,21,22)/t16-/m1/
    s1;
    XBDWLLDIBQGWMW-MRXNPFEDSA-N    		 c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2c
    cccc2; OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC(
    =O)c2ccccc2; OC(CC(Cc1ccccc1)C(=O)SCC(=O
    )c2ccccc2)=O; OC(=O)C[CH](Cc1ccccc1)C(=O
    )SCC(=O)c2ccccc2; c1ccc(cc1)CC(CC(=O)O)C
    (=O)SCC(=O)c2ccccc2    		 (3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
    25556
    K1V
    ZINC000037387353    		 2 C8 H14 N2 O2 InChI=1S/C8H14N2O2/c1-6(1
    1)10-4-2-3-7(5-10)8(9)12/
    h7H,2-5H2,1H3,(H2,9,12)/t
    7-/m1/s1;
    MIFWTSLDLPGOCM-SSDOTTSWSA-N    		 NC(C1CCCN(C1)C(C)=O)=O; CC(=O)N1CCC[C@H]
    (C1)C(=O)N; CC(=O)N1CCC[CH](C1)C(N)=O; C
    C(=O)N1CCC[C@H](C1)C(N)=O; CC(=O)N1CCCC(
    C1)C(=O)N    		 (3R)-1-acetylpiperidine-3-carboxamide
    25557
    K1W
    CHEMBL4168600    		 1 C18 H21 N3 O3 S InChI=1S/C18H21N3O3S/c19-
    25(23,24)17-8-6-15(7-9-17
    )18(22)21-11-10-20-13-16(
    21)12-14-4-2-1-3-5-14/h1-
    9,16,20H,10-13H2,(H2,19,2
    3,24)/t16-/m1/s1;
    GRIQMCZUTORETQ-MRXNPFEDSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCNC[CH]2Cc
    3ccccc3; c1ccc(cc1)CC2CNCCN2C(=O)c3ccc(c
    c3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=
    O)N2CCNC[C@H]2Cc3ccccc3; c1ccc(cc1)C[C@@
    H]2CNCCN2C(=O)c3ccc(cc3)S(=O)(=O)N    		 4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
    25558
    K1X    		 4 C23 H14 F3 N5 O2 InChI=1S/C23H14F3N5O2/c24
    -23(25,26)33-16-5-3-4-15(
    14-16)30-13-10-21(32)22(2
    9-30)20-9-12-28-31(20)19-
    8-11-27-18-7-2-1-6-17(18)
    19/h1-14H;
    IRTJQLAEPPEAQZ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O
    )c5cccc(c5)OC(F)(F)F; FC(F)(F)Oc1cccc(c1
    )N1C=CC(=O)C(=N1)c1ccnn1c1ccnc2ccccc12;
    FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccn
    n3c4ccnc5ccccc45    		 3-[1-(quinolin-4-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    25559
    K1Y
    CHEMBL1874922
    ZINC000000323795    		 2 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c1-8
    -13-10(9-6-4-3-5-7-9)11(1
    7-8)14-12(15)16-2/h3-7H,1
    -2H3,(H,14,15);
    WVXKXRCDQRXTDH-UHFFFAOYSA-N    		 Cc1nc(c(s1)NC(=O)OC)c2ccccc2; n1c(C)sc(c
    1c2ccccc2)NC(OC)=O; COC(=O)Nc1sc(C)nc1c2
    ccccc2    		 methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
    25560
    K1Z    		 1 C23 H27 N10 O11 P InChI=1S/C23H27N10O11P/c2
    4-18-12-20(28-6-26-18)32(
    8-30-12)22-16(37)14(35)10
    (43-22)5-41-3-1-2-11-31-1
    3-19(25)27-7-29-21(13)33(
    11)23-17(44-45(38,39)40)1
    5(36)9(4-34)42-23/h6-10,1
    4-17,22-23,34-37H,3-5H2,(
    H2,24,26,28)(H2,25,27,29)
    (H2,38,39,40)/t9-,10-,14-
    ,15-,16-,17-,22-,23-/m1/s
    1;
    KWDXFYHXTKUVMJ-MKWZPUSRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(
    N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O[P](
    O)(O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc
    5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)C
    O)O)OP(=O)(O)O)N)O)O)N; c1nc(c2c(n1)n(cn
    2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C
    (O6)CO)O)OP(=O)(O)O)N)O)O)N; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n
    4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O[P](O)
    (O)=O)[C@@H](O)[C@H]3O    		 [(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate
    25561
    K20
    ZINC000098209065    		 6 C29 H38 N2 O9 S InChI=1S/C29H38N2O9S/c1-3
    -19(2)15-31(41(34,35)21-9
    -10-25-26(14-21)39-18-38-
    25)16-24(32)23(13-20-7-5-
    4-6-8-20)30-29(33)40-27-1
    7-37-28-22(27)11-12-36-28
    /h4-10,14,19,22-24,27-28,
    32H,3,11-13,15-18H2,1-2H3
    ,(H,30,33)/t19-,22-,23-,2
    4+,27-,28+/m0/s1;
    QQGKYOUYWIXTAU-VGOMVBHOSA-N    		 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)
    NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)
    (=O)c4ccc5c(c4)OCO5; CC[C@H](C)CN(C[C@@H
    ](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]
    3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4; C
    C[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)
    O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5
    OCOc5c4; O=S(=O)(c2cc1OCOc1cc2)N(CC(C)CC
    )CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5; C
    CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC
    O3)O)S(=O)(=O)c4ccc5c(c4)OCO5    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
    25562
    K21
    CHEMBL1233797
    DB02929
    ZINC000000600324    		 2 C25 H32 N2 O2 S InChI=1S/C25H32N2O2S/c1-2
    9-23-7-8-24-22(18-23)19-2
    7(15-16-30-24)25(28)11-14
    -26-12-9-21(10-13-26)17-2
    0-5-3-2-4-6-20/h2-8,18,21
    H,9-17,19H2,1H3;
    KCWGETCFOVJEPI-UHFFFAOYSA-N    		 COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc
    4ccccc4; COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC
    (CC3)Cc4ccccc4; O=C(N1Cc2c(SCC1)ccc(OC)c
    2)CCN4CCC(Cc3ccccc3)CC4    		 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE;
    K201
    25563
    K22
    CHEMBL608394
    ZINC000013858643    		 1 C7 H2 Br4 N2 S InChI=1S/C7H2Br4N2S/c8-1-
    2(9)4(11)6-5(3(1)10)12-7(
    14)13-6/h(H2,12,13,14);
    GYVCACUYQFXPLN-UHFFFAOYSA-N    		 c12c(c(c(c(c1Br)Br)Br)Br)NC(=S)N2; Brc1c
    (Br)c(Br)c2NC(=S)Nc2c1Br; Brc1c2c(c(Br)c
    (Br)c1Br)NC(=S)N2    		 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE
    25564
    K23
    CHEMBL1233798
    ZINC000044460259    		 1 C25 H17 Cl2 N3 O2 InChI=1S/C25H17Cl2N3O2/c2
    6-17-8-6-15(7-9-17)13-30-
    14-28-22(16-4-2-1-3-5-16)
    24(30)21-19-11-10-18(27)1
    2-20(19)29-23(21)25(31)32
    /h1-12,14,29H,13H2,(H,31,
    32);
    QZJRNGXHRQJBJH-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5cc
    c(cc5[nH]c4C(=O)O)Cl; OC(=O)c1[nH]c2cc(C
    l)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccccc5    		 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
    25565
    K24
    ZINC000047843666    		 3 C6 H8 N2 O S InChI=1S/C6H8N2OS/c1-4-8-
    3-5(10-4)6(9)7-2/h3H,1-2H
    3,(H,7,9);
    PUIJVJNJITYIIM-UHFFFAOYSA-N    		 Cc1ncc(s1)C(=O)NC; n1cc(C(NC)=O)sc1C; CN
    C(=O)c1sc(C)nc1    		 N,2-dimethyl-1,3-thiazole-5-carboxamide
    25566
    K25
    CHEMBL376505
    DB04719
    ZINC000008830553    		 8 C9 H7 Br4 N3 InChI=1S/C9H7Br4N3/c1-16(
    2)9-14-7-5(12)3(10)4(11)6
    (13)8(7)15-9/h1-2H3,(H,14
    ,15);
    SLPJGDQJLTYWCI-UHFFFAOYSA-N    		 CN(C)c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br; C
    N(C)c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1; Br
    c2c1nc(nc1c(Br)c(Br)c2Br)N(C)C    		 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE;
    DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE
    25567
    K26
    CHEMBL1233799
    ZINC000058661173    		 6 C25 H34 N3 O8 P InChI=1S/C25H34N3O8P/c1-4
    -15(2)23(26-16(3)29)25(33
    )27-21(13-17-5-9-19(30)10
    -6-17)24(32)28-22(37(34,3
    5)36)14-18-7-11-20(31)12-
    8-18/h5-12,15,21-23,30-31
    H,4,13-14H2,1-3H3,(H,26,2
    9)(H,27,33)(H,28,32)(H2,3
    4,35,36)/t15-,21-,22+,23-
    /m0/s1;
    ZFRNBYWFOLDQKG-FDMHNHSTSA-N    		 CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2
    ccc(cc2)O)P(=O)(O)O)NC(=O)C; CC[CH](C)[C
    H](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)
    N[CH](Cc2ccc(O)cc2)[P](O)(O)=O; CC[C@H](
    C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)
    N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C;
    CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1
    ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](
    O)(O)=O; O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O
    )cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C    		 N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID
    25568
    K27
    CHEMBL1185207
    ZINC000100071589    		 3 C15 H18 N4 O2 InChI=1S/C15H16N4O2/c16-1
    5(20)14-4-10-19(11-5-14)7
    -1-6-18-8-2-13(3-9-18)12-
    17-21/h2-5,8-12H,1,6-7H2,
    (H-,16,20)/p+2;
    KCCVYOKFPFWMQG-UHFFFAOYSA-P    		 O=C(c1cc[n+](cc1)CCC[n+]2ccc(\C=N\O)cc2)
    N; NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)C=NO)c
    c1; c1c[n+](ccc1C=NO)CCC[n+]2ccc(cc2)C(=
    O)N; c1c[n+](ccc1\C=N\O)CCC[n+]2ccc(cc2)
    C(=O)N; NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)/
    C=N/O)cc1    		 4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium
    25569
    K28    		 1 C24 H30 N11 O10 P InChI=1S/C24H30N11O10P/c1
    -33(5-10-15(37)17(39)23(4
    3-10)34-9-31-13-19(25)27-
    7-29-21(13)34)4-2-3-12-32
    -14-20(26)28-8-30-22(14)3
    5(12)24-18(45-46(40,41)42
    )16(38)11(6-36)44-24/h7-1
    1,15-18,23-24,36-39H,4-6H
    2,1H3,(H2,25,27,29)(H2,26
    ,28,30)(H2,40,41,42)/t10-
    ,11-,15-,16-,17-,18-,23-,
    24-/m1/s1;
    LZWZGJMZXMPLGZ-KRSQEUQLSA-N    		 CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)
    [C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H
    ]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56; CN(
    CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)
    (O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O; C
    N(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H](
    [C@H](O3)CO)O)OP(=O)(O)O)N)C[C@@H]4[C@H]
    ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O; CN(
    CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O
    )[CH]3O[P](O)(O)=O)C[CH]4O[CH]([CH](O)[C
    H]4O)n5cnc6c(N)ncnc56    		 [(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate
    25570
    K29
    CHEMBL4300822    		 1 C21 H18 N2 O3 S InChI=1S/C21H18N2O3S/c24-
    18-9-15(8-12-7-14-3-1-2-4
    -16(14)22-10-12)19(13-5-6
    -13)20-23(18)17(11-27-20)
    21(25)26/h1-4,7,9-10,13,1
    7H,5-6,8,11H2,(H,25,26)/t
    17-/m0/s1;
    UNLLRJXHYGIZSR-KRWDZBQOSA-N    		 OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4
    cnc5ccccc5c4; c1ccc2c(c1)cc(cn2)CC3=CC(=
    O)N4C(CSC4=C3C5CC5)C(=O)O; c1ccc2c(c1)cc
    (cn2)CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=
    O)O; OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)
    N12)Cc4cnc5ccccc5c4    		 (3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
    25571
    K2A
    CHEMBL4532385
    ZINC000098209066    		 6 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-3
    -20(2)16-31(40(35,36)23-1
    1-9-22(18-32)10-12-23)17-
    26(33)25(15-21-7-5-4-6-8-
    21)30-29(34)39-27-19-38-2
    8-24(27)13-14-37-28/h4-12
    ,20,24-28,32-33H,3,13-19H
    2,1-2H3,(H,30,34)/t20-,24
    -,25-,26+,27-,28+/m0/s1;
    ALWBGUNCNDFMFE-QKULBLGOSA-N    		 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C
    CO3)O)S(=O)(=O)c4ccc(cc4)CO; O=S(=O)(c1c
    cc(cc1)CO)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3
    OCCC23)Cc4ccccc4; CC[C@H](C)C[N@@](C[C@H
    ]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3
    [C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)CO; CC[C
    H](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO)
    cc4; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccc
    cc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S]
    (=O)(=O)c4ccc(CO)cc4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate
    25572
    K2B
    CHEMBL63243
    ZINC000100060554    		 19 C27 H44 O InChI=1S/C27H44O/c1-18(2)
    7-6-8-19(3)23-11-12-24-22
    -10-9-20-17-21(28)13-15-2
    6(20,4)25(22)14-16-27(23,
    24)5/h17-19,22-25H,6-16H2
    ,1-5H3/t19-,22+,23-,24+,2
    5+,26+,27-/m1/s1;
    NYOXRYYXRWJDKP-GYKMGIIDSA-N    		 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(
    =O)CC[C]4(C)[CH]3CC[C]12C; CC(C)CCC[C@@H
    ](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2
    CCC4=CC(=O)CC[C@]34C)C; CC(C)CCCC(C)C1CC
    C2C1(CCC3C2CCC4=CC(=O)CCC34C)C; CC(C)CCC
    [C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O
    )CC[C@]4(C)[C@H]3CC[C@]12C; O=C4C=C2C(C1
    CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4    		 (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
    25573
    K2C
    CHEMBL16958
    DB08036
    ZINC000002560264    		 2 C20 H13 N3 O InChI=1S/C20H13N3O/c24-20
    -17-12(9-21-20)15-10-5-1-
    3-7-13(10)22-18(15)19-16(
    17)11-6-2-4-8-14(11)23-19
    /h1-8,22-23H,9H2,(H,21,24
    );
    MEXUTNIFSHFQRG-UHFFFAOYSA-N    		 O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6cccc
    c6c25; O=C5c4c1c6c(nc1c3c(c2ccccc2n3)c4C
    N5)cccc6; c1ccc2c(c1)c3c4c(c5c6ccccc6[nH
    ]c5c3[nH]2)C(=O)NC4    		 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
    25574
    K2D
    ZINC000098209067    		 6 C30 H42 N2 O8 S InChI=1S/C30H42N2O8S/c1-4
    -21(5-2)18-32(41(35,36)24
    -13-11-23(37-3)12-14-24)1
    9-27(33)26(17-22-9-7-6-8-
    10-22)31-30(34)40-28-20-3
    9-29-25(28)15-16-38-29/h6
    -14,21,25-29,33H,4-5,15-2
    0H2,1-3H3,(H,31,34)/t25-,
    26-,27+,28-,29+/m0/s1;
    NTULOPNXUZKLEA-WNJKUOTESA-N    		 CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=
    O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)
    c4ccc(OC)cc4; O=S(=O)(c1ccc(OC)cc1)N(CC(
    CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4cccc
    c4; CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; CCC(CC
    )CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C
    O[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(OC)cc4;
    CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=
    O)c4ccc(cc4)OC    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate
    25575
    K2E
    ZINC000098209068    		 6 C30 H40 N2 O9 S InChI=1S/C30H40N2O9S/c1-3
    -20(4-2)16-32(42(35,36)22
    -10-11-26-27(15-22)40-19-
    39-26)17-25(33)24(14-21-8
    -6-5-7-9-21)31-30(34)41-2
    8-18-38-29-23(28)12-13-37
    -29/h5-11,15,20,23-25,28-
    29,33H,3-4,12-14,16-19H2,
    1-2H3,(H,31,34)/t23-,24-,
    25+,28-,29+/m0/s1;
    ZLBAIBYBEYCDIE-KTJDEMTHSA-N    		 CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(
    =O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O
    )c4ccc5c(c4)OCO5; CCC(CC)CN(C[C@@H](O)[C
    @H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C
    @@H]23)[S](=O)(=O)c4ccc5OCOc5c4; CCC(CC)
    CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO
    [CH]3OCC[CH]23)[S](=O)(=O)c4ccc5OCOc5c4;
    CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C
    2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5; O=S(=O
    )(c2cc1OCOc1cc2)N(CC(CC)CC)CC(O)C(NC(=O)
    OC3COC4OCCC34)Cc5ccccc5    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
    25576
    K2F    		 0 C13 H20 N5 O7 P S InChI=1S/C13H20N5O7PS/c1-
    22-2-3-23-10-9(19)7(4-24-
    26(20,21)27)25-13(10)18-6
    -17-8-11(14)15-5-16-12(8)
    18/h5-7,9-10,13,19H,2-4H2
    ,1H3,(H2,14,15,16)(H2,20,
    21,27)/t7-,9-,10-,13-/m1/
    s1;
    ZQSIUNNJVQJWJZ-QYVSTXNMSA-N    		 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S
    )O[C@H]1n2cnc3c(N)ncnc23; COCCOC1C(C(OC1
    n2cnc3c2ncnc3N)COP(=S)(O)O)O; COCCO[C@@H
    ]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP
    (=S)(O)O)O; COCCO[CH]1[CH](O)[CH](CO[P](
    O)(O)=S)O[CH]1n2cnc3c(N)ncnc23    		 2'-methoxyethyl-adenosine-5'-thiophosphate;
    (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol
    25577
    K2G
    ZINC000050121209    		 13 C8 H10 Cl N3 O InChI=1S/C8H10ClN3O/c1-4(
    2)8-11-3-5(9)6(12-8)7(10)
    13/h3-4H,1-2H3,(H2,10,13);
    PCWKLVQVDIXCTG-UHFFFAOYSA-N    		 n1c(c(cnc1C(C)C)Cl)C(=O)N; CC(C)c1ncc(c(
    n1)C(=O)N)Cl; CC(C)c1ncc(Cl)c(n1)C(N)=O    		 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
    25578
    K2H    		 1 C19 H21 N11 O3 InChI=1S/C19H21N11O3/c1-2
    9(4-2-3-10-27-11-15(20)22
    -6-24-17(11)28-10)5-9-13(
    31)14(32)19(33-9)30-8-26-
    12-16(21)23-7-25-18(12)30
    /h6-9,13-14,19,31-32H,4-5
    H2,1H3,(H2,21,23,25)(H3,2
    0,22,24,27,28)/t9-,13-,14
    -,19-/m1/s1;
    MNFDLXSVTTXDGC-NBKUUXFISA-N    		 CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)C[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; C
    N(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([C
    H](O)[CH]3O)n4cnc5c(N)ncnc45; CN(CC#Cc1[
    nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45; CN(CC#Cc1[nH]c
    2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5c4ncnc5
    N)O)O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
    25579
    K2I
    ZINC000000087596    		 4 C6 H2 Br2 O2 InChI=1S/C6H2Br2O2/c7-3-1
    -5(9)4(8)2-6(3)10/h1-2H;
    KNPAQJBQOIAPBP-UHFFFAOYSA-N    		 BrC1=CC(=O)C(=CC1=O)Br; C1=C(C(=O)C=C(C1
    =O)Br)Br    		 2,5-bis(bromanyl)cyclohexa-2,5-diene-1,4-dione
    25580
    K2J
    ZINC000039054512    		 5 C6 H9 N3 O InChI=1S/C6H9N3O/c1-7-6-8
    -4-3-5(9-6)10-2/h3-4H,1-2
    H3,(H,7,8,9);
    OPBJFWASRUHSHW-UHFFFAOYSA-N    		 CNc1nccc(n1)OC; n1ccc(OC)nc1NC; CNc1nccc
    (OC)n1    		 4-methoxy-N-methylpyrimidin-2-amine
    25581
    K2K    		 1 C19 H21 N11 O3 InChI=1S/C19H21N11O3/c20-
    15-11-17(25-6-23-15)29-10
    (28-11)3-1-2-4-22-5-9-13(
    31)14(32)19(33-9)30-8-27-
    12-16(21)24-7-26-18(12)30
    /h6-9,13-14,19,22,31-32H,
    2,4-5H2,(H2,21,24,26)(H3,
    20,23,25,28,29)/t9-,13-,1
    4-,19-/m1/s1;
    ZVZLLIKFDIWTQZ-NBKUUXFISA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4[nH]
    c5ncnc(N)c5n4)[CH](O)[CH]3O; c1nc(c2c(n1
    )[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4ncnc
    5N)O)O)N; c1nc(c2c(n1)[nH]c(n2)C#CCCNC[C
    @@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5
    N)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    NCCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]
    3O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol
    25582
    K2L    		 4 C17 H21 N7 O InChI=1S/C17H21N7O/c1-11-
    9-18-12(2)24-17(11)19-13(
    21-24)6-7-14-20-15(10-22(
    14)3)23-8-4-5-16(23)25/h9
    -10H,4-8H2,1-3H3;
    GIKLNBNHTSSEKI-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O
    ; Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O
    )C; O=C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)
    n(C)c1    		 1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one
    25583
    K2M
    CHEMBL1445241
    ZINC000000234851    		 9 C10 H13 N3 O3 InChI=1S/C10H13N3O3/c11-1
    0(15)13-5-3-12(4-6-13)9(1
    4)8-2-1-7-16-8/h1-2,7H,3-
    6H2,(H2,11,15);
    TWRIXENNPDTMSQ-UHFFFAOYSA-N    		 NC(=O)N1CCN(CC1)C(=O)c2occc2; N2(CCN(C(=
    O)c1occc1)CC2)C(N)=O; c1cc(oc1)C(=O)N2CC
    N(CC2)C(=O)N    		 4-(furan-2-carbonyl)piperazine-1-carboxamide
    25584
    K2N
    CHEMBL1233800
    ZINC000000004088    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-3-
    24-17(23)21-13-9-12-15(16
    (18)20-13)22-14(10(2)19-1
    2)11-7-5-4-6-8-11/h4-10,1
    9H,3H2,1-2H3,(H3,18,20,21
    ,23)/t10-/m0/s1;
    XXBDOTXPQDVHIP-JTQLQIEISA-N    		 CCOC(=O)Nc1cc2c(c(n1)N)N=C(C(N2)C)c3cccc
    c3; CCOC(=O)Nc1cc2N[CH](C)C(=Nc2c(N)n1)c
    3ccccc3; CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c
    (N)n1)c3ccccc3; O=C(OCC)Nc2nc(c3N=C(c1cc
    ccc1)C(Nc3c2)C)N; CCOC(=O)Nc1cc2c(c(n1)N
    )N=C([C@@H](N2)C)c3ccccc3    		 ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
    25585
    K2O    		 1 C13 H23 N5 O4 InChI=1S/C13H23N5O4/c1-9(
    13(22)17-11(8-19)10(2)20)
    16-12(21)6-4-3-5-7-15-18-
    14/h8-11,20H,3-7H2,1-2H3,
    (H,16,21)(H,17,22)/t9-,10
    -,11-/m1/s1;
    QSZPURBQGQCCCA-GMTAPVOTSA-N    		 C[C@H]([C@@H](C=O)NC(=O)[C@@H](C)NC(=O)C
    CCCCN=[N+]=[N-])O; C[CH](O)[CH](NC(=O)[C
    H](C)NC(=O)CCCCCN=[N+]=[N-])C=O; CC(C(C=
    O)NC(=O)C(C)NC(=O)CCCCCN=[N+]=[N-])O; C[
    C@@H](O)[C@H](NC(=O)[C@@H](C)NC(=O)CCCCC
    N=[N+]=[N-])C=O    		 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide;
    Beta-lactone antibacterial agent (open form)
    25586
    K2P
    ZINC000000167135    		 4 C8 H5 F3 O3 InChI=1S/C8H5F3O3/c9-8(10
    ,11)14-6-4-2-1-3-5(6)7(12
    )13/h1-4H,(H,12,13);
    JMYSPFGUBNENSE-UHFFFAOYSA-N    		 c1ccc(c(c1)OC(F)(F)F)C(O)=O; c1ccc(c(c1)
    C(=O)O)OC(F)(F)F; OC(=O)c1ccccc1OC(F)(F)
    F    		 2-(trifluoromethoxy)benzoic acid
    25587
    K2Q
    ZINC000095921358    		 3 C10 H12 O5 InChI=1S/C10H12O5/c11-8-7
    -4-6(9(12)13)5-10(8,14)2-
    1-3-15-7/h1-2,5,7-8,11,14
    H,3-4H2,(H,12,13)/t7-,8+,
    10-/m1/s1;
    RGHXALVTPJSFBL-KHQFGBGNSA-N    		 O=C(O)C1=CC2(O)C=CCOC(C1)C2O; C1C=CC2(C=
    C(CC(C2O)O1)C(=O)O)O; C1C=C[C@]2(C=C(C[C
    @H]([C@@H]2O)O1)C(=O)O)O; O[CH]1[CH]2CC(
    =C[C]1(O)C=CCO2)C(O)=O; O[C@H]1[C@H]2CC(
    =C[C@]1(O)C=CCO2)C(O)=O    		 (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid
    25588
    K2R    		 3 C19 H21 N4 O9 P InChI=1S/C19H21N4O9P/c24-
    13(25)5-4-10-2-1-3-11(6-1
    0)14-15-18(21-8-20-14)23(
    9-22-15)19-17(27)16(26)12
    (32-19)7-31-33(28,29)30/h
    1-3,6,8-9,12,16-17,19,26-
    27H,4-5,7H2,(H,24,25)(H2,
    28,29,30)/t12-,16-,17-,19
    -/m1/s1;
    OPBOIJBNPKQEFR-MYFFOXHASA-N    		 c1cc(cc(c1)c2c3c(ncn2)n(cn3)[C@H]4[C@@H]
    ([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CCC(=O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4; O[C@H]
    1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n
    2cnc3c2ncnc3c4cccc(CCC(O)=O)c4; c1cc(cc(
    c1)c2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O
    )O)O)O)CCC(=O)O    		 3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
    25589
    K2S
    ZINC000004206992    		 7 C7 H13 N3 O2 S InChI=1S/C7H13N3O2S/c1-5-
    7(6(2)9-8-5)13(11,12)10(3
    )4/h1-4H3,(H,8,9);
    YJCZGTAEFYFJRJ-UHFFFAOYSA-N    		 n1nc(C)c(c1C)S(N(C)C)(=O)=O; Cc1c(c(n[nH
    ]1)C)S(=O)(=O)N(C)C; CN(C)[S](=O)(=O)c1c
    (C)[nH]nc1C    		 N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide
    25590
    K2T
    CHEMBL94512
    ZINC000008581442    		 1 C8 H8 N2 S InChI=1S/C8H8N2S/c1-5-2-3
    -6-7(4-5)11-8(9)10-6/h2-4
    H,1H3,(H2,9,10);
    DZWTXWPRWRLHIL-UHFFFAOYSA-N    		 Cc1ccc2c(c1)sc(n2)N; Cc1ccc2nc(N)sc2c1;
    n1c2ccc(cc2sc1N)C    		 6-methyl-1,3-benzothiazol-2-amine
    25591
    K2U    		 6 C18 H20 O3 S InChI=1S/C18H20O3S/c19-17
    (20)12-16(11-14-7-3-1-4-8
    -14)18(21)22-13-15-9-5-2-
    6-10-15/h1-10,16,18,21H,1
    1-13H2,(H,19,20)/t16-,18-
    /m1/s1;
    OBXQOECJZPGJTO-SJLPKXTDSA-N    		 c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2; c1c
    cc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2
    ; O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2cc
    ccc2; O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2c
    cccc2    		 (3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
    25592
    K2V
    ZINC000052886561    		 4 C12 H13 N3 InChI=1S/C12H13N3/c1-9(13
    )10-2-4-11(5-3-10)12-6-14
    -8-15-7-12/h2-9H,13H2,1H3
    /t9-/m1/s1;
    AEJFWHRDKIKKDQ-SECBINFHSA-N    		 C[C@H](c1ccc(cc1)c2cncnc2)N; C[CH](N)c1c
    cc(cc1)c2cncnc2; CC(c1ccc(cc1)c2cncnc2)N
    ; C[C@@H](N)c1ccc(cc1)c2cncnc2; n2cc(c1c
    cc(cc1)C(N)C)cnc2    		 (1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
    25593
    K2W    		 1 C24 H29 N11 O7 InChI=1S/C24H29N11O7/c25-
    19-13-21(30-7-28-19)34(9-
    32-13)23-17(39)15(37)10(4
    1-23)5-27-4-2-1-3-12-33-1
    4-20(26)29-8-31-22(14)35(
    12)24-18(40)16(38)11(6-36
    )42-24/h7-11,15-18,23-24,
    27,36-40H,2,4-6H2,(H2,25,
    28,30)(H2,26,29,31)/t10-,
    11-,15-,16-,17-,18-,23-,2
    4-/m1/s1;
    HUYGUSYCJOKUJB-KRSQEUQLSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4nc5c
    (N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[C
    H](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CNCCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](
    CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC#Cc4nc5c
    (ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N; c1nc(
    c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O
    3)CNCCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@
    H]([C@H](O6)CO)O)O)N)O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol
    25594
    K2X    		 1 C24 H34 Cl N3 O5 S InChI=1S/C24H34ClN3O5S/c2
    5-18-8-4-7-16(11-18)14-33
    -24(32)28-19(12-15-5-2-1-
    3-6-15)22(30)27-20(23(31)
    34)13-17-9-10-26-21(17)29
    /h4,7-8,11,15,17,19-20,23
    ,31,34H,1-3,5-6,9-10,12-1
    4H2,(H,26,29)(H,27,30)(H,
    28,32)/t17-,19-,20-,23-/m
    0/s1;
    JHCCETMXTYSPGK-UDSSINMLSA-N    		 c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)C(=O)N
    C(CC3CCNC3=O)C(O)S; O[C@@H](S)[C@H](C[C@
    @H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)
    OCc3cccc(Cl)c3; c1cc(cc(c1)Cl)COC(=O)N[C
    @@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC
    3=O)[C@@H](O)S; O[CH](S)[CH](C[CH]1CCNC1
    =O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(C
    l)c3; Clc1cccc(c1)COC(=O)NC(CC1CCCCC1)C(
    =O)NC(CC1CCNC1=O)C(O)S    		 (3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    25595
    K2Y
    CHEMBL4538474
    ZINC000584905569    		 2 C6 H10 O16 P4 InChI=1S/C6H10O16P4/c7-23
    (8,9)19-3-1-4(20-24(10,11
    )12)6(22-26(16,17)18)2-5(
    3)21-25(13,14)15/h1-2H,(H
    2,7,8,9)(H2,10,11,12)(H2,
    13,14,15)(H2,16,17,18);
    OFSQKFMVBPORNX-UHFFFAOYSA-N    		 O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(
    O)=O)cc1O[P](O)(O)=O; c1c(c(cc(c1OP(=O)(
    O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O    		 (2,4,5-triphosphonooxyphenyl) dihydrogen phosphate
    25596
    K2Z
    ZINC000038970699    		 1 C27 H45 N5 O5 InChI=1S/C27H45N5O5/c1-5-
    22(24(33)26(35)28-12-9-13
    -32-16-14-31(4)15-17-32)2
    9-25(34)23(18-20(2)3)30-2
    7(36)37-19-21-10-7-6-8-11
    -21/h6-8,10-11,20,22-24,3
    3H,5,9,12-19H2,1-4H3,(H,2
    8,35)(H,29,34)(H,30,36)/t
    22-,23-,24-/m0/s1;
    SVPVAMXCDQANIT-HJOGWXRNSA-N    		 CC[C@@H]([C@@H](C(=O)NCCCN1CCN(CC1)C)O)N
    C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; O=C(
    OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCN2
    CCN(CC2)C)CC(C)C; CCC(C(C(=O)NCCCN1CCN(C
    C1)C)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2;
    CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc
    1)[CH](O)C(=O)NCCCN2CCN(C)CC2; CC[C@H](N
    C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H]
    (O)C(=O)NCCCN2CCN(C)CC2    		 benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate
    25597
    K30
    CHEMBL481931
    DB08037
    ZINC000014209414    		 2 C25 H28 F3 N3 O2 InChI=1S/C25H28F3N3O2/c1-
    29-11-10-23(22(28)15-29)3
    0(2)24(33)31-14-17(20-12-
    19(26)8-9-21(20)27)13-25(
    31,16-32)18-6-4-3-5-7-18/
    h3-9,12-13,22-23,32H,10-1
    1,14-16H2,1-2H3/t22-,23+,
    25-/m1/s1;
    MYBGWENAVMIGMM-GIFXNVAJSA-N    		 CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3cc
    ccc3)c4cc(ccc4F)F; C[N@]1CC[C@@H]([C@@H]
    (C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3
    )c4cc(ccc4F)F; CN1CC[CH]([CH](F)C1)N(C)C
    (=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F
    ; FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2c
    cccc2)CO)C)CCN(C)C4; CN1CC[C@@H]([C@H](F
    )C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c
    4cc(F)ccc4F    		 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
    25598
    K31
    ZINC000022175953    		 4 C11 H13 N3 InChI=1S/C11H13N3/c1-7-11
    (8(2)14-13-7)9-5-3-4-6-10
    (9)12/h3-6H,12H2,1-2H3,(H
    ,13,14);
    JYOXGDPYEUEAFQ-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)C)c2ccccc2N; Cc1[nH]nc(C)c
    1c2ccccc2N; n2nc(c(c1ccccc1N)c2C)C    		 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
    25599
    K32
    CHEMBL221360
    ZINC000013585914    		 7 C7 H2 Br4 N2 O InChI=1S/C7H2Br4N2O/c8-1-
    2(9)4(11)6-5(3(1)10)12-7(
    14)13-6/h(H2,12,13,14);
    BMVNFJCUHHTZQU-UHFFFAOYSA-N    		 Brc1c2c(c(Br)c(Br)c1Br)NC(=O)N2; Brc1c(B
    r)c(Br)c2NC(=O)Nc2c1Br; c12c(c(c(c(c1Br)
    Br)Br)Br)NC(=O)N2    		 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE
    25600
    K33    		 0 C26 H51 N O15 P2 InChI=1S/C26H51NO15P2/c1-
    2-3-4-5-6-7-8-9-10-11-12-
    13-21(30)27-23-24(31)25(4
    2-44(35,36)37)19(16-28)40
    -26(23)38-17-20-18(29)14-
    15-22(39-20)41-43(32,33)3
    4/h18-20,22-26,28-29,31H,
    2-17H2,1H3,(H,27,30)(H2,3
    2,33,34)(H2,35,36,37)/t18
    -,19+,20-,22+,23+,24-,25-
    ,26-/m1/s1;
    RLOUQIAPEYIPKB-RYYOIEMHSA-N    		 O=P(O)(O)OC1CCC(O)C(COC2OC(CO)C(OP(=O)(O
    )O)C(O)C2NC(=O)CCCCCCCCCCCCC)O1; CCCCCCC
    CCCCCCC(=O)N[CH]1[CH](O)[CH](O[P](O)(O)=
    O)[CH](CO)O[CH]1OC[CH]2O[CH](CC[CH]2O)O[
    P](O)(O)=O; CCCCCCCCCCCCCC(=O)N[C@H]1[C@
    @H](O)[C@H](O[P](O)(O)=O)[C@H](CO)O[C@H]
    1OC[C@H]2O[C@H](CC[C@H]2O)O[P](O)(O)=O;
    CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(CCC(
    O2)OP(=O)(O)O)O)CO)OP(=O)(O)O)O; CCCCCCC
    CCCCCCC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[
    C@H]1OC[C@@H]2[C@@H](CC[C@@H](O2)OP(=O)(
    O)O)O)CO)OP(=O)(O)O)O    		 2,3-dideoxy-6-O-[2-deoxy-4-O-phosphono-2-(tetradecanoylamino)-alpha-L-gulopyranosyl]-1-O-phosphono-beta-D-threo-hexopyranose
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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