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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    24601 JA3
    CHEMBL2178291
    ZINC000043200327    		 8 C13 H11 F2 N O2 InChI=1S/C13H11F2NO2/c1-2
    -8-6-10(17)12(7-9(8)14)18
    -11-4-3-5-16-13(11)15/h3-
    7,17H,2H2,1H3;
    BJEMGBNLIALWCL-UHFFFAOYSA-N    		 Fc2ncccc2Oc1cc(F)c(cc1O)CC; CCc1cc(O)c(O
    c2cccnc2F)cc1F; CCc1cc(c(cc1F)Oc2cccnc2F
    )O    		 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
    24602 JA4 1 C25 H22 Cl N3 O7 S2 InChI=1S/C25H22ClN3O7S2/c
    1-36-20-7-3-2-6-17(20)24(
    25(33)29(14-23(31)32)13-1
    6-5-4-10-37-16)28-38(34,3
    5)21-11-15-8-9-22(30)27-1
    9(15)12-18(21)26/h2-12,24
    ,28H,13-14H2,1H3,(H,27,30
    )(H,31,32)/t24-/m1/s1;
    AZINZNCYZJSBMU-XMMPIXPASA-N    		 C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C
    (=O)N(CC(=O)O)Cc4cccs4)(=O)=O; COc1ccccc
    1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3c
    c4c(cc3Cl)NC(=O)C=C4; COc1ccccc1[C@@H](N
    [S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(
    CC(O)=O)Cc4sccc4; COc1ccccc1[CH](N[S](=O
    )(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=
    O)Cc4sccc4; COc1ccccc1[C@H](C(=O)N(Cc2cc
    cs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O
    )C=C4    		 N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine
    24603 JA5 1 C9 H9 N O3 S InChI=1S/C9H9NO3S/c1-13-9
    (12)7-3-5-2-6(4-11)14-8(5
    )10-7/h2-3,10-11H,4H2,1H3;
    FJDCCIDVLHNLOW-UHFFFAOYSA-N    		 COC(=O)c1[nH]c2sc(CO)cc2c1; COC(=O)c1cc2
    cc(sc2[nH]1)CO    		 methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate
    24604 JA6 1 C18 H23 F N2 O2 InChI=1S/C18H23FN2O2/c1-1
    2(22)21(16-10-11-16)17(13
    -6-8-14(19)9-7-13)18(23)2
    0-15-4-2-3-5-15/h6-9,15-1
    7H,2-5,10-11H2,1H3,(H,20,
    23)/t17-/m1/s1;
    WMTNJDDVDAMKPW-QGZVFWFLSA-N    		 CC(=O)N(C1CC1)[C@H](c2ccc(cc2)F)C(=O)NC3
    CCCC3; CC(=O)N(C1CC1)[CH](C(=O)NC2CCCC2)
    c3ccc(F)cc3; CC(=O)N(C1CC1)[C@@H](C(=O)N
    C2CCCC2)c3ccc(F)cc3; CC(=O)N(C1CC1)C(c2c
    cc(cc2)F)C(=O)NC3CCCC3    		 (2R)-N-cyclopentyl-2-[cyclopropyl(ethanoyl)amino]-2-(4-fluorophenyl)ethanamide
    24605 JA7 1 C29 H29 N3 O9 S2 InChI=1S/C29H29N3O9S2/c33
    -25-13-10-19-16-21(11-12-
    23(19)30-25)43(39,40)31-2
    8(29(38)32(18-27(36)37)17
    -20-6-5-15-42-20)22-7-1-2
    -8-24(22)41-14-4-3-9-26(3
    4)35/h1-2,5-8,10-13,15-16
    ,28,31H,3-4,9,14,17-18H2,
    (H,30,33)(H,34,35)(H,36,3
    7)/t28-/m1/s1;
    VMCJXXUCJJAXMA-MUUNZHRXSA-N    		 OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2cc
    c3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4;
    OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c
    2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4scc
    c4; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O
    )NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(
    =O)O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)C
    C(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)O
    CCCCC(=O)O; c3(S(NC(c1c(cccc1)OCCCCC(O)=
    O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(
    =O)C=Cc4c3    		 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
    24606 JA8
    ZINC000012959084    		 1 C7 H5 Br N2 S InChI=1S/C7H5BrN2S/c8-4-1
    -2-6-5(3-4)10-7(9)11-6/h1
    -3H,(H2,9,10);
    ZPUJTWBWSOOMRP-UHFFFAOYSA-N    		 c1cc2c(cc1Br)nc(s2)N; Nc1sc2ccc(Br)cc2n1 5-bromanyl-1,3-benzothiazol-2-amine
    24607 JA9
    CHEMBL1086440
    DB12245
    ZINC000001444556    		 2 C14 H9 Cl3 N2 O S InChI=1S/C14H9Cl3N2OS/c1-
    21-14-18-9-5-8(16)12(6-10
    (9)19-14)20-11-4-2-3-7(15
    )13(11)17/h2-6H,1H3,(H,18
    ,19);
    NQPDXQQQCQDHHW-UHFFFAOYSA-N    		 CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1;
    CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl    		 6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole;
    Triclabendazole
    24608 JAA
    CHEMBL449572
    ZINC000004492883    		 23 C12 H18 O3 InChI=1S/C12H18O3/c1-2-3-
    4-5-10-9(8-12(14)15)6-7-1
    1(10)13/h3-4,9-10H,2,5-8H
    2,1H3,(H,14,15)/b4-3-/t9-
    ,10-/m1/s1;
    ZNJFBWYDHIGLCU-HWKXXFMVSA-N    		 CCC=CC[CH]1[CH](CCC1=O)CC(O)=O; CC/C=C\C
    [C@@H]1[C@H](CCC1=O)CC(=O)O; CC\C=C/C[C@
    @H]1[C@H](CCC1=O)CC(O)=O; CCC=CCC1C(CCC1
    =O)CC(=O)O; O=C1C(C(CC(=O)O)CC1)C\C=C/CC    		 {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
    24609 JAB
    ZINC000002565045    		 2 C4 H4 N2 O S InChI=1S/C4H4N2OS/c5-4(8)
    3-1-2-6-7-3/h1-2H,(H2,5,8
    );
    CEDRGDFENMZKCQ-UHFFFAOYSA-N    		 c1cnoc1C(=S)N; NC(=S)c1oncc1 1,2-oxazole-5-carbothioamide
    24610 JAC
    CHEMBL1649681
    ZINC000066113012    		 3 C18 H18 F3 N3 O2 InChI=1S/C18H18F3N3O2/c19
    -18(20,21)17-14-11-26-9-7
    -15(14)24(22-17)13-5-3-12
    (4-6-13)10-23-8-1-2-16(23
    )25/h3-6H,1-2,7-11H2;
    URIDIEFPWLZYEF-UHFFFAOYSA-N    		 O=C1N(CCC1)Cc4ccc(n2nc(c3c2CCOC3)C(F)(F)
    F)cc4; c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C(
    F)(F)F)COCC4; FC(F)(F)c1nn(c2CCOCc12)c3c
    cc(CN4CCCC4=O)cc3    		 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE
    24611 JAD
    CHEMBL3326454
    ZINC000146592897    		 1 C15 H16 Cl N3 O2 InChI=1S/C15H16ClN3O2/c1-
    8-10(4-3-9(7-17)12(8)16)1
    3-15(21-2)14-11(20)5-6-19
    (14)18-13/h3-4,11,14-15,2
    0H,5-6H2,1-2H3/t11-,14-,1
    5+/m0/s1;
    RJZJEPYCJHLWQR-TUKIKUTGSA-N    		 Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O; Cc
    1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@
    @H]2OC)O; N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(
    c3Cl)C; CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc
    (C#N)c(Cl)c3C; CO[C@H]1[C@@H]2[C@@H](O)C
    CN2N=C1c3ccc(C#N)c(Cl)c3C    		 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
    24612 JAE
    ZINC000000332484    		 2 C7 H6 N2 S InChI=1S/C7H6N2S/c8-5-1-2
    -6-7(3-5)10-4-9-6/h1-4H,8
    H2;
    FAYAYUOZWYJNBD-UHFFFAOYSA-N    		 c1cc2c(cc1N)scn2; Nc1ccc2ncsc2c1 1,3-benzothiazol-6-amine
    24613 JAF
    CHEMBL2440218
    ZINC000000193558    		 1 C15 H17 N O4 S InChI=1S/C15H17NO4S/c1-10
    -8-12(17)9-11(2)15(10)16-
    21(18,19)14-6-4-13(20-3)5
    -7-14/h4-9,16-17H,1-3H3;
    UXSFANIQULVRMS-UHFFFAOYSA-N    		 Cc1cc(cc(c1NS(=O)(=O)c2ccc(cc2)OC)C)O; C
    Oc1ccc(cc1)[S](=O)(=O)Nc2c(C)cc(O)cc2C;
    O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccc(OC)cc2    		 N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
    24614 JAG 1 C23 H20 F3 N O3 InChI=1S/C23H20F3NO3/c1-1
    4-21(22(28)19-4-2-3-5-20(
    19)27-14)15-6-8-16(9-7-15
    )29-17-10-12-18(13-11-17)
    30-23(24,25)26/h6-13,21H,
    2-5H2,1H3/t21-/m1/s1;
    VUKDUSVBXDIIJP-OAQYLSRUSA-N    		 CC1=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(O
    C(F)(F)F)cc4)cc3; CC1=NC2=C(CCCC2)C(=O)C
    1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F; CC1=NC2
    =C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F
    )F)cc4)cc3    		 2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one
    24615 JAH
    ZINC000012370167    		 3 C12 H12 N2 InChI=1S/C12H12N2/c13-8-1
    0-6-7-12(14-9-10)11-4-2-1
    -3-5-11/h1-7,9H,8,13H2;
    YXWLMYSYKQXBQE-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cn2)CN; NCc1ccc(nc1)c2cc
    ccc2    		 (6-phenylpyridin-3-yl)methanamine
    24616 JAI
    ZINC000033922584    		 1 C18 H29 N O4 InChI=1S/C18H29NO4/c1-4-6
    -7-8-14-13(9-10-15(14)20)
    11-16(21)19-17(18(22)23)1
    2(3)5-2/h6-7,12-14,17H,4-
    5,8-11H2,1-3H3,(H,19,21)(
    H,22,23)/b7-6-/t12-,13+,1
    4+,17-/m0/s1;
    IBZYPBGPOGJMBF-QRHMYKSGSA-N    		 O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/C
    C; CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O
    )O; CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[
    C@@H]([C@@H](C)CC)C(O)=O; CCC=CC[CH]1[CH
    ](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O; C
    C/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]
    ([C@@H](C)CC)C(=O)O    		 N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
    24617 JAJ 1 C28 H27 N3 O9 S2 InChI=1S/C28H27N3O9S2/c32
    -24-12-9-18-15-20(10-11-2
    2(18)29-24)42(38,39)30-27
    (21-6-1-2-7-23(21)40-13-3
    -8-25(33)34)28(37)31(17-2
    6(35)36)16-19-5-4-14-41-1
    9/h1-2,4-7,9-12,14-15,27,
    30H,3,8,13,16-17H2,(H,29,
    32)(H,33,34)(H,35,36)/t27
    -/m1/s1;
    XMWFXIHFGQHVEA-HHHXNRCGSA-N    		 OC(=O)CCCOc1ccccc1[C@@H](N[S](=O)(=O)c2c
    cc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
    ; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)N
    S(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCC(=O)
    O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=
    O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCC
    C(=O)O; N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2
    cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4
    )(=O)=O; OC(=O)CCCOc1ccccc1[CH](N[S](=O)
    (=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)C
    c4sccc4    		 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
    24618 JAK
    CHEMBL2159141
    ZINC000095577907    		 5 C14 H17 N5 InChI=1S/C14H17N5/c1-9-18
    -12-8-17-14-11(4-7-16-14)
    13(12)19(9)10-2-5-15-6-3-
    10/h4,7-8,10,15H,2-3,5-6H
    2,1H3,(H,16,17);
    XTQACRIFOIASKV-UHFFFAOYSA-N    		 Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3; Cc1nc2
    cnc3[nH]ccc3c2n1C4CCNCC4; n4c1nccc1c2c(n
    c(n2C3CCNCC3)C)c4    		 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    24619 JAL
    CHEMBL33845
    DB11396
    ZINC000000056435    		 2 C13 H10 Cl2 O2 InChI=1S/C13H10Cl2O2/c14-
    10-1-3-12(16)8(6-10)5-9-7
    -11(15)2-4-13(9)17/h1-4,6
    -7,16-17H,5H2;
    MDNWOSOZYLHTCG-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O; Oc1ccc(Cl
    )cc1Cc2cc(Cl)ccc2O    		 4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol;
    Dichlorophen
    24620 JAN
    CHEMBL289228
    DB04960
    ZINC000024809155    		 4 C27 H22 Cl2 N4 O InChI=1S/C27H22Cl2N4O/c1-
    32-16-31-15-25(32)27(30,1
    8-6-9-20(28)10-7-18)19-8-
    11-24-23(13-19)22(14-26(3
    4)33(24)2)17-4-3-5-21(29)
    12-17/h3-16H,30H2,1-2H3/t
    27-/m1/s1;
    PLHJCIYEEKOWNM-HHHXNRCGSA-N    		 Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC
    (=O)N4C)c5cccc(c5)Cl)N; Clc1cccc(c1)C=3c
    2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc
    (Cl)cc5; Cn1cncc1[C](N)(c2ccc(Cl)cc2)c3c
    cc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3; Cn1cn
    cc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)
    C=C(c5cccc(Cl)c5)c4c3; Cn1cncc1[C@@](c2c
    cc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5ccc
    c(c5)Cl)N    		 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE;
    R115777;
    TIPIFARNIB
    24621 JAO 2 C18 H38 O InChI=1S/C18H38O/c1-3-4-5
    -6-7-8-9-10-11-12-13-14-1
    5-16-18(2)17-19/h18-19H,3
    -17H2,1-2H3/t18-/m0/s1;
    DMNPDGLMNXDSPT-SFHVURJKSA-N    		 CCCCCCCCCCCCCCC[C@H](C)CO; CCCCCCCCCCCCC
    CC[CH](C)CO; CCCCCCCCCCCCCCCC(C)CO; OCC(
    CCCCCCCCCCCCCCC)C    		 (2S)-2-methylheptadecan-1-ol
    24622 JAP 4 C16 H21 F N8 InChI=1S/C16H21FN8/c1-10-
    8-18-11(2)15-19-13(21-25(
    10)15)4-5-14-20-16(22-23(
    14)3)24-7-6-12(17)9-24/h8
    ,12H,4-7,9H2,1-3H3;
    AAQDTTZBZQZYLT-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC
    1; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C
    H](F)C4; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4
    CCC(C4)F)C; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3
    n2)N4CC[C@@H](F)C4; Cc1cnc(c2n1nc(n2)CCc
    3nc(nn3C)N4CC[C@H](C4)F)C    		 (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    24623 JAQ 1 C27 H31 N7 S InChI=1S/C27H31N7S/c1-19-
    3-6-22(21-7-4-20(5-8-21)1
    0-12-34-15-13-33(2)14-16-
    34)17-23(19)30-27-31-24(1
    8-35-27)26-29-11-9-25(28)
    32-26/h3-9,11,17-18H,10,1
    2-16H2,1-2H3,(H,30,31)(H2
    ,28,29,32);
    YEHUGDAOBVLFAB-UHFFFAOYSA-N    		 CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(
    n4)c5nccc(N)n5)c3; Cc1ccc(cc1Nc2nc(cs2)c
    3nccc(n3)N)c4ccc(cc4)CCN5CCN(CC5)C    		 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
    24624 JAR
    CHEMBL572517
    ZINC000044713305    		 2 C20 H25 N5 O InChI=1S/C20H25N5O/c1-13(
    2)25-19-16(9-21-25)20(26)
    23-18(22-19)17-12-24(10-1
    4(17)3)11-15-7-5-4-6-8-15
    /h4-9,13-14,17H,10-12H2,1
    -3H3,(H,22,23,26)/t14-,17
    -/m1/s1;
    PUGMRQMXTZPAIZ-RHSMWYFYSA-N    		 CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H
    ]3C)Cc4ccccc4; C[C@@H]1C[N@@](C[C@H]1C2=
    Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4; CC(C)n
    1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4cc
    ccc4; O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc
    3ccccc3)C4; CC1CN(CC1C2=Nc3c(cnn3C(C)C)C
    (=O)N2)Cc4ccccc4    		 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    24625 JAS
    DB03850
    ZINC000263621129    		 1 C44 H64 N4 O13 InChI=1S/C44H64N4O13/c1-2
    6-12-9-10-14-40-45-33(23-
    58-40)43-47-34(24-60-43)4
    4-46-32(22-59-44)42(57-8)
    29(4)36(53)19-30(50)18-31
    (51)20-41(54)61-39(26)21-
    38(56-7)27(2)15-16-35(52)
    28(3)37(55-6)13-11-17-48(
    5)25-49/h10-11,14,17,22-2
    4,26-31,37-39,42,49-51H,9
    ,12-13,15-16,18-21,25H2,1
    -8H3/b14-10+,17-11+/t26-,
    27+,28+,29+,30+,31+,37-,3
    8+,39+,42+/m1/s1;
    VMTDLKOWOZYTPX-RZKNNNBGSA-N    		 CC1CCC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C
    (C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C
    (CC=CN(C)CO)OC)OC)O)O)C)OC; C[C@@H]1CC\C
    =C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C
    @H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C
    @@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=
    C\N(C)CO)OC)OC)O)O)C)OC; CO[CH](CC=CN(C)
    CO)[CH](C)C(=O)CC[CH](C)[CH](C[CH]1OC(=O
    )C[CH](O)C[CH](O)CC(=O)[CH](C)[CH](OC)c2
    coc(n2)c3coc(n3)c4coc(C=CCC[CH]1C)n4)OC;
    O=C(C(C)C(OC)C\C=C\N(C)CO)CCC(C)C(OC)CC
    4OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c1nc(oc1
    )c2nc(oc2)c3nc(oc3)C=CCCC4C; CO[C@H](C/C
    =C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](
    C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[
    C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(
    /C=C/CC[C@H]1C)n4)OC    		 JASPISAMIDE A
    24626 JAT
    ZINC000006535543    		 3 C8 H11 N O3 S InChI=1S/C8H11NO3S/c9-6-5
    -7-1-3-8(4-2-7)13(10,11)1
    2/h1-4H,5-6,9H2,(H,10,11,
    12);
    RYBFWJVHZIKGQJ-UHFFFAOYSA-N    		 NCCc1ccc(cc1)[S](O)(=O)=O; c1cc(ccc1CCN)
    S(=O)(=O)O    		 4-(2-azanylethyl)benzenesulfonic acid
    24627 JAU
    CHEMBL5076986    		 1 C28 H36 Cl2 N7 O P InChI=1S/C28H36Cl2N7OP/c1
    -35-14-16-36(17-15-35)21-
    10-12-37(13-11-21)25-9-8-
    20(18-22(25)29)32-28-31-1
    9-23(30)27(34-28)33-24-6-
    4-5-7-26(24)39(2,3)38/h4-
    9,18-19,21H,10-17H2,1-3H3
    ,(H2,31,32,33,34);
    YVGYDPFKZQBIRJ-UHFFFAOYSA-N    		 CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(
    c(n4)Nc5ccccc5P(=O)(C)C)Cl; CN1CCN(CC1)C
    2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](
    C)(C)=O)n4)cc3Cl    		 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
    24628 JAV 1 C20 H17 F N2 O4 S InChI=1S/C20H17FN2O4S/c1-
    13-10-15(14-6-3-2-4-7-14)
    11-18(19(13)21)20(25)22-2
    3-28(26,27)17-9-5-8-16(24
    )12-17/h2-12,23-24H,1H3,(
    H,22,25);
    KVJFJJXCBRSCDY-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O
    )c3ccccc3; c1(cc(ccc1)O)S(NNC(c2cc(cc(C)
    c2F)c3ccccc3)=O)(=O)=O; Cc1cc(cc(C(=O)NN
    [S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3    		 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
    24629 JAW
    CHEMBL1435541
    ZINC000013816304    		 5 C9 H8 N2 O InChI=1S/C9H8N2O/c10-9(12
    )7-1-2-8-6(5-7)3-4-11-8/h
    1-5,11H,(H2,10,12);
    GQMYQEAXTITUAE-UHFFFAOYSA-N    		 NC(=O)c1ccc2[nH]ccc2c1; c1cc2c(cc[nH]2)c
    c1C(=O)N    		 1~{H}-indole-5-carboxamide
    24630 JAX 1 C12 H11 N O3 InChI=1S/C12H11NO3/c1-7(1
    1(14)12(15)16)9-6-13-10-5
    -3-2-4-8(9)10/h2-6,13-14H
    ,1H3,(H,15,16)/b11-7+;
    PPGRYTGRWGDNAP-YRNVUSSQSA-N    		 C/C(=C(/C(=O)O)\O)/c1c[nH]c2c1cccc2; C\C
    (=C(O)\C(O)=O)c1c[nH]c2ccccc12; CC(=C(C(
    =O)O)O)c1c[nH]c2c1cccc2; CC(=C(O)C(O)=O)
    c1c[nH]c2ccccc12    		 (E)-3-(1H-indol-3-yl)-2-oxidanyl-but-2-enoic acid
    24631 JAY
    CHEMBL4090695    		 1 C35 H33 F2 N5 O2 InChI=1S/C35H33F2N5O2/c36
    -28-13-5-1-9-24(28)32-38-
    30-15-7-3-11-26(30)34(43)
    41(32)22-21-40-19-17-23(1
    8-20-40)42-33(25-10-2-6-1
    4-29(25)37)39-31-16-8-4-1
    2-27(31)35(42)44/h1-16,23
    ,32-33,38-39H,17-22H2/t32
    -,33-/m1/s1;
    ZMXNWFRGUZJFLG-CZNDPXEESA-N    		 Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC
    4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F; c1ccc(
    c(c1)C2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5C(N
    c6ccccc6C5=O)c7ccccc7F)F; Fc1ccccc1[C@@H
    ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N
    c6ccccc6C5=O)c7ccccc7F; c1ccc(c(c1)[C@@H
    ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N
    c6ccccc6C5=O)c7ccccc7F)F    		 (2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
    24632 JAZ 6 C7 H15 O9 P InChI=1S/C7H15O9P/c8-3-2(
    1-16-17(13,14)15)4(9)6(11
    )7(12)5(3)10/h2-12H,1H2,(
    H2,13,14,15)/t2-,3-,4-,5+
    ,6+,7-/m1/s1;
    UJSILGAUEGUBGA-NYLBLOMBSA-N    		 C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)
    O)OP(=O)(O)O; O[CH]1[CH](O)[CH](O)[CH](C
    O[P](O)(O)=O)[CH](O)[CH]1O; O[C@@H]1[C@@
    H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@@H]1O; C(C1C(C(C(C(C1O)O)O)O)O)OP(
    =O)(O)O    		 6-PHOSPHOCYCLOPHELLITOL
    24633 JB0 6 C55 H74 O22 InChI=1S/C55H74O22/c1-21-
    14-28-16-32(59)47-49(45(2
    8)31(58)15-21)53(65)46-30
    (57)8-10-36(48(46)52(47)6
    4)73-42-18-34(61)55(27(7)
    71-42)77-44-20-38(51(63)2
    5(5)69-44)75-40-13-11-35(
    23(3)67-40)72-41-17-33(60
    )54(26(6)70-41)76-43-19-3
    7(50(62)24(4)68-43)74-39-
    12-9-29(56)22(2)66-39/h8,
    10,14-15,22-27,29,32-35,3
    7-44,50-51,54-63H,9,11-13
    ,16-20H2,1-7H3/t22-,23-,2
    4+,25+,26+,27+,29-,32+,33
    +,34+,35-,37-,38+,39-,40-
    ,41-,42-,43-,44-,50-,51+,
    54+,55+/m0/s1;
    YMSZNAXJMXNNPT-HUUHVTJASA-N    		 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H]
    (O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H
    ](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C
    @@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@
    H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C
    9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c7
    8; Cc1cc2c(c(c1)O)C3=C([C@@H](C2)O)C(=O)
    c4c(ccc(c4C3=O)O)O[C@H]5C[C@H]([C@@H]([C
    @H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C
    )O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[
    C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C
    @H]([C@H](O9)C)O)O[C@H]1CC[C@@H]([C@@H](
    O1)C)O)O)O; C[CH]1O[CH](CC[CH]1O)O[CH]2C
    [CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O
    [CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH](
    O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6
    C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C)
    cc(O)c9%10)C(=O)c78; Cc1cc2c(c(c1)O)C3=C
    (C(C2)O)C(=O)c4c(ccc(c4C3=O)O)OC5CC(C(C(
    O5)C)OC6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8C
    C(C(C(O8)C)OC9CC(C(C(O9)C)O)OC1CCC(C(O1)
    C)O)O)O    		 (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione
    24634 JB1
    CHEMBL454123
    ZINC000033965072    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-5-6-
    8-21(14-16-29)19(2)25-12-
    13-26-22(9-7-15-28(25,26)
    4)10-11-23-17-24(30)18-27
    (31)20(23)3/h10-11,19,21,
    24-27,29-31H,3,5-9,12-18H
    2,1-2,4H3/b22-10+,23-11-/
    t19-,21+,24-,25-,26+,27+,
    28-/m1/s1;
    MBUIFNPNESWHQQ-LGKYDQOKSA-N    		 CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C
    (CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C
    3=C; OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(
    CCCC)CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[
    C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\
    C=C/3\C[C@H](C[C@@H](C3=C)O)O)C; CCCC[CH
    ](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC
    =C3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C
    1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    24635 JB2
    ZINC000096095134    		 4 C16 H26 N6 O14 P2 InChI=1S/C16H26N6O14P2/c1
    -4-6(17)9(24)11(26)15(33-
    4)35-38(30,31)36-37(28,29
    )32-2-5-8(23)10(25)14(34-
    5)22-3-19-7-12(22)20-16(1
    8)21-13(7)27/h3-6,8-11,14
    -15,23-26H,2,17H2,1H3,(H,
    28,29)(H,30,31)(H3,18,20,
    21,27)/t4-,5-,6-,8-,9+,10
    -,11+,14-,15-/m1/s1;
    PMFIPWCEUCAMAY-YVXBHLEUSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(
    =O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)N; C[C
    H]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)
    [CH](O)[CH](O)[CH]1N; C[C@H]1O[C@H](O[P]
    (O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O
    )[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O
    )[C@@H](O)[C@@H]1N; CC1C(C(C(C(O1)OP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4
    =O)N)O)O)O)O)N; O=C4NC(=Nc1c4ncn1C2OC(C(
    O)C2O)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C
    )O)O)N    		 GDP-perosamine
    24636 JB3
    ZINC000096095135    		 1 C18 H28 N6 O15 P2 InChI=1S/C18H28N6O15P2/c1
    -5-8(21-6(2)25)11(27)13(2
    9)17(36-5)38-41(33,34)39-
    40(31,32)35-3-7-10(26)12(
    28)16(37-7)24-4-20-9-14(2
    4)22-18(19)23-15(9)30/h4-
    5,7-8,10-13,16-17,26-29H,
    3H2,1-2H3,(H,21,25)(H,31,
    32)(H,33,34)(H3,19,22,23,
    30)/t5-,7-,8-,10-,11+,12-
    ,13+,16-,17-/m1/s1;
    QYYLCPNKZRMSFL-XEDXKBCUSA-N    		 C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C
    @H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)N
    C(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NC(C)
    =O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2
    C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC(
    =O)C; O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(
    =O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O
    )N; C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1
    )OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](
    [C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC
    (=O)C; C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)N
    C(=Nc34)N)[CH](O)[CH](O)[CH]1NC(C)=O    		 GDP-N-acetylperosamine
    24637 JB5
    CHEMBL3353658
    ZINC000000158699    		 2 C8 H7 N3 InChI=1S/C8H7N3/c9-6-1-2-
    7-8(5-6)11-4-3-10-7/h1-5H
    ,9H2;
    MSGRFBKVMUKEGZ-UHFFFAOYSA-N    		 c1cc2c(cc1N)nccn2; Nc1ccc2nccnc2c1 quinoxalin-6-amine
    24638 JB6 2 C24 H34 N10 O13 P2 S2 InChI=1S/C24H34N10O13P2S2
    /c25-19-13-21(29-6-27-19)
    33(8-31-13)23-17(38)15(36
    )11(46-23)1-2-42-48(40,50
    )43-3-10(35)4-44-49(41,51
    )45-5-12-16(37)18(39)24(4
    7-12)34-9-32-14-20(26)28-
    7-30-22(14)34/h6-12,15-18
    ,23-24,35-39H,1-5H2,(H,40
    ,50)(H,41,51)(H2,25,27,29
    )(H2,26,28,30)/t10-,11+,1
    2+,15+,16+,17+,18+,23+,24
    +,48+,49-/m0/s1;
    OABPMBSLNAAXBR-CZUYOEIMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CCO[P@](=O)(OC[C@@H](CO[P@@](=O)(
    OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5n
    cnc6N)O)O)S)O)S)O)O)N; c1nc(c2c(n1)n(cn2
    )C3C(C(C(O3)CCOP(=O)(OCC(COP(=O)(OCC4C(C
    (C(O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC
    [CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[
    CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=
    O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]
    ([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H
    ](O)[C@H]3O
    24639 JB7
    CHEMBL3309678
    ZINC000098209039    		 1 C21 H28 Br N3 O8 InChI=1S/C21H28BrN3O8/c1-
    13(26)25(12-14-5-7-15(22)
    8-6-14)11-3-2-4-16(19(29)
    30)23-21(33)24-17(20(31)3
    2)9-10-18(27)28/h5-8,16-1
    7H,2-4,9-12H2,1H3,(H,27,2
    8)(H,29,30)(H,31,32)(H2,2
    3,24,33)/t16-,17-/m0/s1;
    ARLQMQGVVFXZCW-IRXDYDNUSA-N    		 CC(=O)N(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(
    O)=O)C(O)=O)Cc1ccc(Br)cc1; CC(=O)N(CCCC[
    C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=
    O)Cc1ccc(Br)cc1; Brc1ccc(cc1)CN(C(=O)C)C
    CCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O; CC
    (=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=
    O)O)Cc1ccc(cc1)Br; CC(=O)N(CCCC[C@@H](C(
    =O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1cc
    c(cc1)Br    		 N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid;
    (S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid
    24640 JB8
    CHEMBL4071778
    ZINC000169743962    		 2 C8 H8 B N O2 InChI=1S/C8H8BNO2/c11-9(1
    2)7-2-1-6-3-4-10-8(6)5-7/
    h1-5,10-12H;
    ZVMHOIWRCCZGPZ-UHFFFAOYSA-N    		 B(c1ccc2cc[nH]c2c1)(O)O; OB(O)c1ccc2cc[n
    H]c2c1    		 1~{H}-indol-6-ylboronic acid
    24641 JB9 2 C31 H45 N7 O11 InChI=1S/C31H45N7O11/c1-3
    -10-45-29-23(35-17(2)41)2
    5(43)27(22(15-40)48-29)49
    -30-26(44)28(24(42)21(14-
    39)47-30)46-16-20-13-38(3
    7-36-20)12-19-7-4-6-18(11
    -19)8-5-9-34-31(32)33/h3-
    8,11,13,21-30,39-40,42-44
    H,1,9-10,12,14-16H2,2H3,(
    H,35,41)(H4,32,33,34)/b8-
    5-/t21-,22-,23-,24+,25-,2
    6-,27-,28+,29-,30+/m1/s1;
    WAFWFCVAGPTDEW-ORJNFUHYSA-N    		 CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2
    )CO)O)OCc3cn(nn3)Cc4cccc(c4)C=CCN=C(N)N)
    O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H
    ]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc
    (\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO)
    O[C@H]1OCC=C; CC(=O)N[C@@H]1[C@H]([C@@H]
    ([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@
    H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4ccc
    c(c4)/C=C\CN=C(N)N)O)O; CC(=O)N[CH]1[CH]
    (O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3c
    n(Cc4cccc(C=CCN=C(N)N)c4)nn3)[CH]2O)[CH]
    (CO)O[CH]1OCC=C    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide;
    JB97
    24642 JBA
    CHEMBL4437188    		 1 C19 H22 N2 O6 S InChI=1S/C19H22N2O6S/c1-1
    9(17(22)20-24,28(2,25)26)
    11-16-12-21(18(23)27-16)1
    5-9-7-14(8-10-15)6-5-13-3
    -4-13/h7-10,13,16,24H,3-4
    ,11-12H2,1-2H3,(H,20,22)/
    t16-,19+/m0/s1;
    ZXMGACHEILAVEA-QFBILLFUSA-N    		 CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=
    O)NO)S(=O)(=O)C; O=S(=O)(C)C(C)(CC3OC(N(
    c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O; C[C@@]
    (C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C
    (=O)NO)S(=O)(=O)C; C[C@@](C[C@H]1CN(C(=O
    )O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=
    O)=O; C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#
    CC3CC3)(C(=O)NO)[S](C)(=O)=O    		 (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
    24643 JBB
    ZINC000000124714    		 3 C12 H10 O2 S2 InChI=1S/C12H10O2S2/c13-1
    2(14)10-4-1-3-9(7-10)8-16
    -11-5-2-6-15-11/h1-7H,8H2
    ,(H,13,14);
    WSMPZJFCOIZVQR-UHFFFAOYSA-N    		 OC(=O)c1cccc(CSc2sccc2)c1; c1cc(cc(c1)C(
    =O)O)CSc2cccs2    		 3-(thiophen-2-ylsulfanylmethyl)benzoic acid
    24644 JBC
    CHEMBL425
    DB01250
    ZINC000003812865    		 2 C14 H10 N2 O6 InChI=1S/C14H10N2O6/c17-1
    1-3-1-7(5-9(11)13(19)20)1
    5-16-8-2-4-12(18)10(6-8)1
    4(21)22/h1-6,17-18H,(H,19
    ,20)(H,21,22)/b16-15+;
    QQBDLJCYGRGAKP-FOCLMDBBSA-N    		 OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O;
    c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)O)O)C(=O
    )O)O; c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C
    (=O)O)O    		 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
    24645 JBD 2 C14 H14 Cl2 N6 O2 S InChI=1S/C14H14Cl2N6O2S/c
    1-17-12-11-13(20-14(16)19
    -12)22(7-18-11)6-8-5-9(15
    )3-4-10(8)21-25(2,23)24/h
    3-5,7,21H,6H2,1-2H3,(H,17
    ,19,20);
    VFTMKZXKNIRBJR-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(
    =O)C)Cl; CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S
    ](C)(=O)=O)cnc12    		 ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
    24646 JBE
    ZINC000019596908    		 1 C5 H5 N3 O2 InChI=1S/C5H5N3O2/c6-5-4(
    8(9)10)2-1-3-7-5/h1-3H,(H
    2,6,7);
    BPYHGTCRXDWOIQ-UHFFFAOYSA-N    		 Nc1ncccc1[N+]([O-])=O; c1cc(c(nc1)N)[N+]
    (=O)[O-]    		 3-nitropyridin-2-amine
    24647 JBF
    CHEMBL256997
    DB05016
    ZINC000013831791    		 6 C15 H9 F N2 O3 InChI=1S/C15H9FN2O3/c16-1
    2-7-2-1-6-11(12)14-17-13(
    18-21-14)9-4-3-5-10(8-9)1
    5(19)20/h1-8H,(H,19,20);
    OOUGLTULBSNHNF-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F;
    OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F    		 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
    24648 JBG 2 C23 H27 Cl2 N3 O5 InChI=1S/C23H27Cl2N3O5/c1
    -27-7-9-28(10-8-27)11-12-
    33-21-17(24)14-16(20(29)1
    9(21)25)22(30)26-18(23(31
    )32)13-15-5-3-2-4-6-15/h2
    -6,14,18,29H,7-13H2,1H3,(
    H,26,30)(H,31,32)/t18-/m0
    /s1;
    XEBIFCYTYHBFTB-SFHVURJKSA-N    		 CN1CCN(CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3cccc
    c3)C(O)=O)c(O)c2Cl)CC1; C1CN(CCN1C)CCOc3
    c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)C
    l; CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)NC
    (Cc3ccccc3)C(=O)O)Cl; CN1CCN(CC1)CCOc2c(
    cc(c(c2Cl)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)
    O)Cl; CN1CCN(CCOc2c(Cl)cc(C(=O)N[CH](Cc3
    ccccc3)C(O)=O)c(O)c2Cl)CC1    		 N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
    24649 JBH 2 C8 H8 N2 O InChI=1S/C8H8N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    ,8,11H,(H,9,10)/t8-/m1/s1;
    RFXUVQZRJWPTLS-MRVPVSSYSA-N    		 O[C@H]1NC=Nc2ccccc12; O[CH]1NC=Nc2ccccc1
    2; c1ccc2c(c1)C(NC=N2)O    		 3,4-dihydroquinazolin-4-ol
    24650 JBI
    CHEMBL1946325
    ZINC000035997549    		 1 C23 H23 F N6 O InChI=1S/C23H23FN6O/c1-31
    -17-12-10-15(11-13-17)26-
    22-25-14-20-21(29-22)30(1
    6-6-2-3-7-16)23(28-20)27-
    19-9-5-4-8-18(19)24/h4-5,
    8-14,16H,2-3,6-7H2,1H3,(H
    ,27,28)(H,25,26,29);
    IMFVPVKPQOQCBY-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4
    F)C5CCCC5; COc1ccc(Nc2ncc3nc(Nc4ccccc4F)
    n(C5CCCC5)c3n2)cc1; Fc1ccccc1Nc3nc2cnc(n
    c2n3C4CCCC4)Nc5ccc(OC)cc5    		 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine
    24651 JBJ 17 C29 H26 F N5 O3 S InChI=1S/C29H26FN5O3S/c30
    -21-5-8-25(36)24(16-21)26
    (27(37)33-29-32-11-14-39-
    29)35-17-20-2-1-19(15-23(
    20)28(35)38)18-3-6-22(7-4
    -18)34-12-9-31-10-13-34/h
    1-8,11,14-16,26,31,36H,9-
    10,12-13,17H2,(H,32,33,37
    )/t26-/m1/s1;
    VHQVOTINPRYDAO-AREMUKBSSA-N    		 Oc1ccc(F)cc1[CH](N2Cc3ccc(cc3C2=O)c4ccc(
    cc4)N5CCNCC5)C(=O)Nc6sccn6; C(C(N4C(c1c(
    ccc(c1)c3ccc(N2CCNCC2)cc3)C4)=O)c5c(ccc(
    c5)F)O)(Nc6nccs6)=O; c1cc(ccc1c2ccc3c(c2
    )C(=O)N(C3)C(c4cc(ccc4O)F)C(=O)Nc5nccs5)
    N6CCNCC6; c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)
    [C@H](c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC
    6; Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c
    4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6    		 (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
    24652 JBK
    ZINC000004272219    		 2 C6 H6 N2 O3 InChI=1S/C6H6N2O3/c7-6-4(
    8(10)11)2-1-3-5(6)9/h1-3,
    9H,7H2;
    KUCWUAFNGCMZDB-UHFFFAOYSA-N    		 Nc1c(O)cccc1[N+]([O-])=O; c1cc(c(c(c1)O)
    N)[N+](=O)[O-]    		 2-azanyl-3-nitro-phenol
    24653 JBL
    CHEMBL550348
    DB01609
    ZINC000001481815    		 1 C21 H15 N3 O4 InChI=1S/C21H15N3O4/c25-1
    7-7-3-1-5-15(17)19-22-20(
    16-6-2-4-8-18(16)26)24(23
    -19)14-11-9-13(10-12-14)2
    1(27)28/h1-12,25-26H,(H,2
    7,28);
    BOFQWVMAQOTZIW-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4
    ccccc4O)O; OC(=O)c1ccc(cc1)n2nc(nc2c3ccc
    cc3O)c4ccccc4O    		 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
    24654 JBN
    ZINC000002565041    		 2 C4 H4 N2 O2 InChI=1S/C4H4N2O2/c5-4(7)
    3-1-2-6-8-3/h1-2H,(H2,5,7
    );
    DSIBSRXKQRYPJP-UHFFFAOYSA-N    		 c1cnoc1C(=O)N; NC(=O)c1oncc1 1,2-oxazole-5-carboxamide
    24655 JBO
    CHEMBL1617398
    DB11518
    ZINC000000001467    		 2 C14 H11 F3 N2 O2 InChI=1S/C14H11F3N2O2/c1-
    8-10(14(15,16)17)5-2-6-11
    (8)19-12-9(13(20)21)4-3-7
    -18-12/h2-7H,1H3,(H,18,19
    )(H,20,21);
    NOOCSNJCXJYGPE-UHFFFAOYSA-N    		 Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F; Cc
    1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F    		 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
    24656 JBQ 3 C8 H7 F N2 O InChI=1S/C8H7FN2O/c9-5-2-
    1-3-6-7(5)8(12)11-4-10-6/
    h1-4,8,12H,(H,10,11)/t8-/
    m0/s1;
    VBPXEKJPOHSJCA-QMMMGPOBSA-N    		 c1cc2c(c(c1)F)C(NC=N2)O; O[CH]1NC=Nc2ccc
    c(F)c12; O[C@@H]1NC=Nc2cccc(F)c12    		 5-fluoranyl-3,4-dihydroquinazolin-4-ol
    24657 JBR
    CHEMBL177880
    ZINC000000538152    		 14 C23 H16 O6 InChI=1S/C23H16O6/c24-20-
    16(14-7-3-1-5-12(14)9-18(
    20)22(26)27)11-17-15-8-4-
    2-6-13(15)10-19(21(17)25)
    23(28)29/h1-10,24-25H,11H
    2,(H,26,27)(H,28,29);
    WLJNZVDCPSBLRP-UHFFFAOYSA-N    		 OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C
    (O)=O)c1O; c1ccc2c(c1)cc(c(c2Cc3c4ccccc4
    cc(c3O)C(=O)O)O)C(=O)O    		 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
    24658 JBS
    CHEMBL4749664    		 1 C30 H32 N6 O3 InChI=1S/C30H32N6O3/c1-19
    -27(20(2)39-34-19)22-10-1
    1-25-24(14-22)29(36-12-13
    -38-17-26(36)21-8-6-5-7-9
    -21)33-28(32-25)23-15-31-
    35(16-23)18-30(3,4)37/h5-
    11,14-16,26,37H,12-13,17-
    18H2,1-4H3/t26-/m1/s1;
    SUFVOUWYHJXPBW-AREMUKBSSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4
    )CC(C)(C)O)N5CCOCC5c6ccccc6; Cc1c(c(on1)
    C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)
    N5CCOC[C@@H]5c6ccccc6; Cc1onc(C)c1c2ccc3
    nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(C
    C(C)(C)O)c6; Cc1onc(C)c1c2ccc3nc(nc(N4CC
    OC[CH]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6;
    O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)
    n3)c4c(C)onc4C)C(C5)c6ccccc6    		 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
    24659 JBT 1 C39 H64 N13 O30 P5 S InChI=1S/C39H64N13O30P5S/
    c1-15-20(24(55)26(57)37(7
    6-15)80-87(71,72)82-85(67
    ,68)73-9-17-23(54)25(56)3
    5(77-17)52-14-47-22-32(52
    )49-38(41)50-33(22)60)48-
    16(2)88-8-7-42-19(53)5-6-
    43-34(61)29(59)39(3,4)11-
    75-86(69,70)81-84(65,66)7
    4-10-18-28(79-83(62,63)64
    )27(58)36(78-18)51-13-46-
    21-30(40)44-12-45-31(21)5
    1/h12-18,20,23-29,35-37,4
    8,54-59H,5-11H2,1-4H3,(H,
    42,53)(H,43,61)(H,65,66)(
    H,67,68)(H,69,70)(H,71,72
    )(H2,40,44,45)(H2,62,63,6
    4)(H3,41,49,50,60)/t15-,1
    6+,17-,18-,20-,23-,24+,25
    -,26+,27-,28-,29+,35-,36-
    ,37-/m1/s1;
    JPJUGYYIHUXJRE-NLBQBQJKSA-N    		 C[CH](N[CH]1[CH](C)O[CH](O[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4
    C(=O)NC(=Nc34)N)[CH](O)[CH]1O)SCCNC(=O)C
    CNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)
    (=O)OC[CH]5O[CH]([CH](O)[CH]5O[P](O)(O)=
    O)n6cnc7c(N)ncnc67; CC1C(C(C(C(O1)OP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4
    =O)N)O)O)O)O)NC(C)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cn
    c7c6ncnc7N)O)OP(=O)(O)O)O; O=P(O)(O)OC1C
    (O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)
    C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)
    (OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)
    O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6; C[C@@H]1
    [C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP
    (=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3
    cnc4c3N=C(NC4=O)N)O)O)O)O)N[C@H](C)SCCNC
    (=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=
    O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cn
    c7c6ncnc7N)O)OP(=O)(O)O)O; C[C@@H](N[C@@
    H]1[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O
    )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C
    (=O)NC(=Nc34)N)[C@@H](O)[C@H]1O)SCCNC(=O
    )CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P
    ](O)(O)=O)n6cnc7c(N)ncnc67    		 GDP-N-acetylperosamine-coenzyme A
    24660 JBU
    ZINC000001532569    		 8 C6 H10 O6 InChI=1S/C6H10O6/c7-2-5(1
    0)3(8)1-4(9)6(11)12/h3,5,
    7-8,10H,1-2H2,(H,11,12)/t
    3-,5-/m1/s1;
    WPAMZTWLKIDIOP-NQXXGFSBSA-N    		 C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O; OC[CH
    ](O)[CH](O)CC(=O)C(O)=O; OC[C@@H](O)[C@H
    ](O)CC(=O)C(O)=O; C(C(C(CO)O)O)C(=O)C(=O
    )O    		 (4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
    24661 JBV
    CHEMBL3899676    		 4 C17 H22 F2 N8 InChI=1S/C17H22F2N8/c1-10
    -8-20-11(2)16-21-13(23-27
    (10)16)4-5-14-22-17(24-25
    (14)3)26-7-6-12(9-26)15(1
    8)19/h8,12,15H,4-7,9H2,1-
    3H3;
    CWMLTXRCWAKBSJ-UHFFFAOYSA-N    		 Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](
    C4)C(F)F; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1
    )N1CC(CC1)C(F)F; Cn1nc(nc1CCc2nn3c(C)cnc
    (C)c3n2)N4CC[C@@H](C4)C(F)F; Cc1cnc(c2n1
    nc(n2)CCc3nc(nn3C)N4CCC(C4)C(F)F)C; Cc1c
    nc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C
    (F)F)C    		 (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    24662 JBW
    CHEMBL2012958
    ZINC000068247513    		 2 C17 H14 N4 O S InChI=1S/C17H14N4OS/c1-10
    -19-16-11(9-18)3-2-4-13(1
    6)21(10)15-8-7-14(23-15)1
    7(22)20-12-5-6-12/h2-4,7-
    8,12H,5-6H2,1H3,(H,20,22);
    XRXYHTFKWSMTFI-UHFFFAOYSA-N    		 N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)
    C; Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C
    #N; Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)
    C#N    		 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide
    24663 JBY 0 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-8(
    14(20)21)17-12(7-15)16-11
    (13(17)19)6-9-2-4-10(18)5
    -3-9/h2-6,8,18H,7,15H2,1H
    3,(H,20,21)/b11-6-/t8-/m0
    /s1;
    KZUMQCZIDYKIEK-OITNDJBGSA-N    		 C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/
    C1=O)CN; C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1=
    O)CN)C(O)=O; C[C@H](N1C(=NC(=C\c2ccc(O)c
    c2)/C1=O)CN)C(O)=O; C1(=NC(\C(=O)N1C(C(=
    O)O)C)=C/c2ccc(O)cc2)CN; CC(C(=O)O)N1C(=
    NC(=Cc2ccc(cc2)O)C1=O)CN    		 (2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid;
    Gly-Ala-Try Chromophore
    24664 JBZ
    ZINC000000340142    		 2 C9 H7 N O3 S InChI=1S/C9H7NO3S/c1-13-5
    -2-3-6-7(4-5)14-8(10-6)9(
    11)12/h2-4H,1H3,(H,11,12);
    JDKMYJZEGZZJOH-UHFFFAOYSA-N    		 COc1ccc2nc(sc2c1)C(O)=O; COc1ccc2c(c1)sc
    (n2)C(=O)O    		 6-methoxy-1,3-benzothiazole-2-carboxylic acid
    24665 JC1
    CHEMBL454124
    ZINC000039714764    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-5-6-
    8-21(14-16-29)19(2)25-12-
    13-26-22(9-7-15-28(25,26)
    4)10-11-23-17-24(30)18-27
    (31)20(23)3/h10-11,19,21,
    24-27,29-31H,3,5-9,12-18H
    2,1-2,4H3/b22-10+,23-11-/
    t19-,21-,24+,25+,26-,27-,
    28+/m0/s1;
    MBUIFNPNESWHQQ-LZGZZAKVSA-N    		 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)
    CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[C@H](
    C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\
    C[C@H](C[C@@H](C3=C)O)O)C; CCCC[C@@H](CC
    O)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C
    \C=C3\C[C@@H](O)C[C@H](O)C3=C; CCCC[CH](
    CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C
    3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C1C
    CC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    24666 JC2
    CHEMBL4062580    		 1 C19 H31 N4 O7 P InChI=1S/C19H31N4O7P/c1-1
    3(2)10-16(17(24)22-15(8-9
    -20)18(25)26)23-31(28,29)
    12-21-19(27)30-11-14-6-4-
    3-5-7-14/h3-7,13,15-16H,8
    -12,20H2,1-2H3,(H,21,27)(
    H,22,24)(H,25,26)(H2,23,2
    8,29)/t15-,16-/m0/s1;
    MUFQKMHBCUDSGW-HOTGVXAUSA-N    		 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1
    )C(=O)N[C@@H](CCN)C(O)=O; CC(C)CC(C(=O)N
    C(CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O;
    CC(C)C[C@@H](C(=O)N[C@@H](CCN)C(=O)O)NP
    (=O)(CNC(=O)OCc1ccccc1)O; CC(C)C[CH](N[P
    ](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN
    )C(O)=O    		 (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
    24667 JC3
    CHEMBL4846718    		 6 C20 H26 N4 O InChI=1S/C20H26N4O/c1-23-
    12-15(14-7-4-3-5-8-14)11-
    16(13-23)21-20-22-18-10-6
    -9-17(18)19(25)24(20)2/h3
    -5,7-8,15-16H,6,9-13H2,1-
    2H3,(H,21,22)/t15-,16+/m0
    /s1;
    PUACXQJMNIDQMB-JKSUJKDBSA-N    		 CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC
    4)C(=O)N3C; CN1C[C@H](C[C@H](C1)NC2=NC3=
    C(CCC3)C(=O)N2C)c4ccccc4; CN1CC(CC(C1)NC
    2=NC3=C(CCC3)C(=O)N2C)c4ccccc4; CN1C[C@@
    H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(
    =O)N3C    		 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
    24668 JC4
    CHEMBL4546828    		 2 C19 H19 N O10 InChI=1S/C19H19NO10/c21-8
    -14-15(22)16(23)17(24)19(
    30-14)29-13-4-2-1-3-12(13
    )9-5-10(18(25)26)7-11(6-9
    )20(27)28/h1-7,14-17,19,2
    1-24H,8H2,(H,25,26)/t14-,
    15+,16+,17-,19-/m1/s1;
    GCARVRRYRBFOAI-DIKXUDHVSA-N    		 c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)
    O)OC3C(C(C(C(O3)CO)O)O)O; c3cc(c1cc([N+]
    (=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O
    )O)O)cc3; OC[C@H]1O[C@@H](Oc2ccccc2c3cc(
    cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H]
    (O)[C@H]1O; OC[CH]1O[CH](Oc2ccccc2c3cc(c
    c(c3)[N+]([O-])=O)C(O)=O)[CH](O)[CH](O)[
    CH]1O; c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-
    ])C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H]
    (O3)CO)O)O)O    		 2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
    24669 JC5
    CHEMBL4552020    		 1 C20 H27 N3 O2 InChI=1S/C20H27N3O2/c1-24
    -20-18(12-22)9-15(11-21)1
    0-19(20)25-8-4-7-23-13-16
    -5-2-3-6-17(16)14-23/h2-3
    ,5-6,9-10H,4,7-8,11-14,21
    -22H2,1H3;
    XQQZNYFJATXWON-UHFFFAOYSA-N    		 COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2; COc
    1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN    		 [3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
    24670 JC6
    DB12434    		 1 C32 H50 O13 InChI=1S/C32H50O13/c1-15-
    11-31-9-5-18-29(2,7-4-8-3
    0(18,3)28(40)41)19(31)6-1
    0-32(15,14-31)45-27-25(23
    (38)21(36)17(13-34)43-27)
    44-26-24(39)22(37)20(35)1
    6(12-33)42-26/h16-27,33-3
    9H,1,4-14H2,2-3H3,(H,40,4
    1)/t16-,17-,18+,19+,20-,2
    1-,22+,23+,24-,25-,26+,27
    +,29-,30-,31-,32+/m1/s1;
    OMHUCGDTACNQEX-OSHKXICASA-N    		 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[
    C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([
    C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O; CC12C
    CCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(
    O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O
    )O; C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C
    ](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH
    ](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[C
    H]6O)C(O)=O; C[C@@]12CCC[C@](C)([C@H]1CC
    [C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5
    O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]
    6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)
    =O    		 Steviolbioside
    24671 JC7
    CHEMBL4546725    		 1 C22 H25 F3 N2 O8 S InChI=1S/C22H25F3N2O8S/c1
    -11(29)26-18-20(31)19(30)
    16(10-28)35-21(18)34-15-8
    -4-7-14(22(23,24)25)17(15
    )12-5-3-6-13(9-12)27-36(2
    ,32)33/h3-9,16,18-21,27-2
    8,30-31H,10H2,1-2H3,(H,26
    ,29)/t16-,18-,19+,20-,21-
    /m1/s1;
    RPOJFLNPFLSKOB-QNDFHXLGSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)
    CO)O)O; CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cc
    cc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O; c3ccc
    (OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(
    =O)(=O)C)ccc2)c3C(F)(F)F; CC(=O)N[C@@H]1
    [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc
    cc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F; C
    C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O
    c2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)
    F    		 N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
    24672 JC8 20 C17 H17 F N4 O InChI=1S/C17H17FN4O/c18-1
    6-13(14-3-1-9(7-20-14)17(
    19)23)5-10(8-21-16)12-6-1
    1-2-4-15(12)22-11/h1,3,5,
    7-8,11-12,15,22H,2,4,6H2,
    (H2,19,23)/t11-,12+,15+/m
    0/s1;
    OTLVFRDBKUDQLP-YWPYICTPSA-N    		 c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4;
    NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]
    4CC[C@H]3N4; NC(=O)c1ccc(nc1)c2cc(cnc2F)
    [CH]3C[CH]4CC[CH]3N4; c1cc(ncc1C(=O)N)c2
    cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4    		 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide
    24673 JC9
    CHEMBL395091
    DB11823
    ZINC000035999642    		 1 C13 H16 Cl N O InChI=1S/C13H16ClNO/c1-15
    -13(9-5-4-8-12(13)16)10-6
    -2-3-7-11(10)14/h2-3,6-7,
    15H,4-5,8-9H2,1H3/t13-/m0
    /s1;
    YQEZLKZALYSWHR-ZDUSSCGKSA-N    		 CNC1(CCCCC1=O)c2ccccc2Cl; CN[C]1(CCCCC1=
    O)c2ccccc2Cl; CN[C@@]1(CCCCC1=O)c2ccccc2
    Cl    		 (2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one;
    Esketamine
    24674 JCA 2 C27 H30 N8 O S InChI=1S/C27H30N8OS/c1-18
    -3-8-21(15-22(18)31-27-32
    -23(17-37-27)25-29-10-9-2
    4(28)33-25)30-26(36)20-6-
    4-19(5-7-20)16-35-13-11-3
    4(2)12-14-35/h3-10,15,17H
    ,11-14,16H2,1-2H3,(H,30,3
    6)(H,31,32)(H2,28,29,33);
    SDIGAJDSJRTLLI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4
    ccc(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(
    cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n
    5)c3    		 N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    24675 JCB
    CHEMBL1084600
    ZINC000002573385    		 0 C15 H13 N O2 S InChI=1S/C15H13NO2S/c1-12
    -6-8-14(9-7-12)19(17,18)1
    6-11-10-13-4-2-3-5-15(13)
    16/h2-11H,1H3;
    JNRRPYFLDADLJW-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23; O=S
    (=O)(c1ccc(cc1)C)n3c2ccccc2cc3; Cc1ccc(c
    c1)S(=O)(=O)n2ccc3c2cccc3    		 N-(P-TOLUENESULFONYL)-INDOLE
    24676 JCD
    CHEMBL4461841    		 2 C21 H22 N2 O10 InChI=1S/C21H22N2O10/c1-1
    0(25)22-17-19(27)18(26)16
    (9-24)33-21(17)32-15-5-3-
    2-4-14(15)11-6-12(20(28)2
    9)8-13(7-11)23(30)31/h2-8
    ,16-19,21,24,26-27H,9H2,1
    H3,(H,22,25)(H,28,29)/t16
    -,17-,18+,19-,21-/m1/s1;
    MUERTXQUUVQXJH-GQUPQBGVSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)C
    O)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO
    )O[CH]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)
    C(O)=O; [N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(
    C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-];
    CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cc(cc(c3)[N
    +](=O)[O-])C(=O)O)CO)O)O; CC(=O)N[C@@H]1
    [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc
    ccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O    		 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
    24677 JCE
    CHEMBL4572807    		 2 C17 H15 N5 InChI=1S/C17H15N5/c18-17-
    10-15(20-21-17)13-5-4-12-
    6-8-22(16(12)9-13)11-14-3
    -1-2-7-19-14/h1-10H,11H2,
    (H3,18,20,21);
    QCOOOKJAGFXTOZ-UHFFFAOYSA-N    		 c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N;
    Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2    		 5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine
    24678 JCF
    CHEMBL3916938
    ZINC000263620327    		 1 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c1-6-
    2-3-7-4-8(11(12)15)5-9(14
    )10(7)13-6/h2-5,14H,1H3,(
    H2,12,15);
    CTRBRVRHXAPYCD-UHFFFAOYSA-N    		 Cc1ccc2cc(cc(O)c2n1)C(N)=O; Cc1ccc2cc(cc
    (c2n1)O)C(=O)N; O=C(c1cc(O)c2nc(ccc2c1)C
    )N    		 8-hydroxy-2-methylquinoline-6-carboxamide
    24679 JCG 1 C24 H25 F N2 O6 S InChI=1S/C24H25FN2O6S/c1-
    24(23(29)26-30,34(2,31)32
    )11-13-27-12-10-18(14-22(
    27)28)20-9-8-19(15-21(20)
    25)33-16-17-6-4-3-5-7-17/
    h3-10,12,14-15,30H,11,13,
    16H2,1-2H3,(H,26,29)/t24-
    /m1/s1;
    RPIBMYVEZQVKQW-XMMPIXPASA-N    		 C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3cc
    ccc3)(C(=O)NO)S(=O)(=O)C; C[C](CCN1C=CC(
    =CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S
    ](C)(=O)=O; C[C@@](CCN1C=CC(=CC1=O)c2ccc
    (OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O;
    CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3
    )(C(=O)NO)S(=O)(=O)C; C3(C=C(c2c(F)cc(OC
    c1ccccc1)cc2)C=CN3CCC(C)(S(C)(=O)=O)C(=O
    )NO)=O    		 (2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    24680 JCH
    CHEMBL4474548    		 2 C19 H18 N4 O InChI=1S/C19H18N4O/c1-24-
    16-6-2-13(3-7-16)12-23-9-
    8-14-4-5-15(10-18(14)23)1
    7-11-19(20)22-21-17/h2-11
    H,12H2,1H3,(H3,20,21,22);
    OQIZQMWQHPDPIM-UHFFFAOYSA-N    		 COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)
    N; COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4
    )cc1    		 3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24681 JCI 1 C19 H18 N6 O4 S InChI=1S/C19H18N6O4S/c1-3
    -24(2)9-16-21-15(10-30-16
    )19(26)8-13(20-11-19)18-2
    2-17(23-29-18)12-6-4-5-7-
    14(12)25(27)28/h1,4-7,10,
    13,20,26H,8-9,11H2,2H3/t1
    3-,19-/m1/s1;
    MEVOALTZQOOEHC-BFUOFWGJSA-N    		 CN(Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4
    N(=O)=O)O)C#C; CN(Cc1scc(n1)[C@]2(O)CN[C
    @H](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C; C
    N(Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c
    4ccccc4N(=O)=O)O)C#C; CN(Cc1scc(n1)[C]2(
    O)CN[CH](C2)c3onc(n3)c4ccccc4[N](=O)=O)C
    #C    		 (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    24682 JCJ 4 C18 H12 Br N5 O InChI=1S/C18H12BrN5O/c19-
    13-2-1-3-15(12-13)24-16(6
    -10-21-24)18-17(25)7-11-2
    3(22-18)14-4-8-20-9-5-14/
    h1-12H;
    YVZCBIBNWBUADR-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4c
    cncc4; Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)
    c4ccncc4; O=C1C=CN(N=C1c1ccnn1c1cc(Br)cc
    c1)c1ccncc1    		 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
    24683 JCK
    CHEMBL4537643    		 2 C24 H24 N6 InChI=1S/C24H24N6/c25-14-
    21-23(27-28-24(21)26)20-8
    -7-19-9-12-30(22(19)13-20
    )16-18-5-3-17(4-6-18)15-2
    9-10-1-2-11-29/h3-9,12-13
    H,1-2,10-11,15-16H2,(H3,2
    6,27,28);
    IWWBYCSSMDZNIG-UHFFFAOYSA-N    		 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N)CN5CCCC5; Nc1[nH]nc(c2ccc3ccn(Cc4ccc
    (CN5CCCC5)cc4)c3c2)c1C#N    		 5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24684 JCL
    CHEMBL500082
    DB08016
    ZINC000040976115    		 5 C8 H12 Cl N2 O6 P InChI=1S/C8H12ClN2O6P/c9-
    6-5(7(12)11-8(13)10-6)3-1
    -2-4-17-18(14,15)16/h1-4H
    2,(H2,14,15,16)(H2,10,11,
    12,13);
    DAUATIBSDSXXHA-UHFFFAOYSA-N    		 C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl; ClC
    1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O; O[P](O
    )(=O)OCCCCC1=C(Cl)NC(=O)NC1=O    		 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
    24685 JCM 1 C30 H37 N7 S InChI=1S/C30H37N7S/c1-4-1
    4-37(30-33-26(21-38-30)29
    -32-13-11-28(31)34-29)27-
    20-25(8-5-22(27)2)24-9-6-
    23(7-10-24)12-15-36-18-16
    -35(3)17-19-36/h5-11,13,2
    0-21H,4,12,14-19H2,1-3H3,
    (H2,31,32,34);
    QNERPEQPKFYEGH-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)
    c4nc(cs4)c5nccc(n5)N; CCCN(c1scc(n1)c2nc
    cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)c
    c4    		 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine
    24686 JCO
    ZINC000010063720    		 1 C16 H22 N2 O3 S InChI=1S/C16H22N2O3S/c1-2
    -18-15-9-8-13(10-12(15)11
    -16(18)19)17-22(20,21)14-
    6-4-3-5-7-14/h8-10,14,17H
    ,2-7,11H2,1H3;
    OTQKWYLWWLILAL-UHFFFAOYSA-N    		 CCN1C(=O)Cc2cc(N[S](=O)(=O)C3CCCCC3)ccc1
    2; CCN1c2ccc(cc2CC1=O)NS(=O)(=O)C3CCCCC3    		 N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide;
    N-(1-ethyl-2-oxoindolin-5-yl)cyclohexanesulfonamide
    24687 JCP
    CHEMBL2180403
    ZINC000095579303    		 4 C20 H19 N7 O2 InChI=1S/C20H19N7O2/c1-21
    -19(28)14-6-7-22-10-17(14
    )27-20(29)18-16(25-13-8-2
    3-11-24-9-13)5-4-15(26-18
    )12-2-3-12/h4-12,25H,2-3H
    2,1H3,(H,21,28)(H,27,29);
    QJUBZPIVEQSLKB-UHFFFAOYSA-N    		 CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc
    4cncnc4; CNC(=O)c1ccncc1NC(=O)c2nc(ccc2N
    c3cncnc3)C4CC4; O=C(Nc1cnccc1C(=O)NC)c1n
    c(ccc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24688 JCQ
    CHEMBL4583556    		 6 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-16
    -11-4-2-3-9(5-11)8-17-12(
    15)10-6-13-14-7-10/h2-7H,
    8H2,1H3,(H,13,14);
    FPKSPQNXHHFSNA-UHFFFAOYSA-N    		 COc1cccc(c1)COC(=O)c2c[nH]nc2; COc1cccc(
    COC(=O)c2c[nH]nc2)c1    		 (3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
    24689 JCR
    CHEMBL5169479    		 1 C22 H20 N6 O2 InChI=1S/C22H20N6O2/c1-2-
    27-20-19(21(29)26-22(27)3
    0)28(13-14-8-4-3-5-9-14)1
    8(25-20)12-17-23-15-10-6-
    7-11-16(15)24-17/h3-11H,2
    ,12-13H2,1H3,(H,23,24)(H,
    26,29,30);
    KRRLVHYAVVYHJV-UHFFFAOYSA-N    		 CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5
    ccccc5n4)nc12; CCN1c2c(n(c(n2)Cc3[nH]c4c
    cccc4n3)Cc5ccccc5)C(=O)NC1=O    		 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione
    24690 JCT 1 C29 H28 N5 O5 Ru S InChI=1S/C24H29N5O4S.C5H5
    .H2O.Ru/c30-21(8-4-3-7-20
    -22-18(14-34-20)26-24(33)
    27-22)29-11-9-28(10-12-29
    )19-13-17(23(31)32)25-16-
    6-2-1-5-15(16)19;1-2-4-5-
    3-1;;/h1-2,5-6,13,18,20,2
    2H,3-4,7-12,14H2,(H,31,32
    )(H2,26,27,33);1-5H;1H2;/
    q;;;+2/p-2/t18-,20-,22-;;
    ;/m0.../s1;
    CQAGRAKHOFYKGA-XRCFJZOASA-L    		 c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[
    C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)C
    CCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2; O.[R
    u]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3S
    C[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC
    6; c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C
    ]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=
    O)CCCCC1C2C(CS1)NC(=O)N2; O.[Ru]OC(=O)c1
    cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)
    N[CH]34)c5ccccc5n1.C6CCCC6    		 biotinylated ruthenium cyclopentadienide
    24691 JCU 4 C11 H13 N3 InChI=1S/C11H13N3/c1-13-7
    -9-4-2-3-8-5-6-14(10(8)9)
    11(13)12/h2-4,12H,5-7H2,1
    H3/b12-11-;
    QHQIGFVXRSNTKN-QXMHVHEDSA-N    		 CN1Cc2cccc3CCN(C1=N)c23; [H]/N=C\1/N(Cc2
    cccc3c2N1CC3)C; CN1Cc2cccc3c2N(C1=N)CC3    		 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
    24692 JCV 71 C98 H193 O19 P InChI=1S/C98H193O19P/c1-7
    0-29-17-33-74(5)41-25-49-
    82(13)57-61-110-66-86(68-
    114-98-96(107)90(101)89(1
    00)88(65-99)116-98)112-63
    -59-84(15)51-27-43-76(7)3
    5-19-31-72(3)39-23-47-80(
    11)55-56-81(12)48-24-40-7
    3(4)32-20-36-77(8)44-28-5
    2-85(16)60-64-113-87(69-1
    15-118(108,109)117-97-94(
    105)92(103)91(102)93(104)
    95(97)106)67-111-62-58-83
    (14)50-26-42-75(6)34-18-3
    0-71(2)38-22-46-79(10)54-
    53-78(9)45-21-37-70/h70-1
    07H,17-69H2,1-16H3,(H,108
    ,109)/t70-,71-,72-,73-,74
    +,75+,76+,77+,78-,79-,80-
    ,81-,82+,83+,84+,85+,86-,
    87-,88+,89+,90-,91-,92-,9
    3+,94+,95+,96+,97-,98+/m0
    /s1;
    JZJZIEMIUITWCY-BEAKYOBHSA-N    		 C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C
    )CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO
    C[C@@H](CO[P](O)(=O)O[C@H]2[C@H](O)[C@@H
    ](O)[C@H](O)[C@@H](O)[C@H]2O)OCC[C@H](C)
    CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H
    ](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)
    CCO[C@@H](COCC[C@H](C)CCC1)CO[C@@H]3O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]3O; CC1CCCC(
    CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(
    CCCC(CCCC(CCOC(COCCC(CCCC(CCCC(CCCC(CCC(
    CCC1)C)C)C)C)C)COP(=O)(O)OC2C(C(C(C(C2O)
    O)O)O)O)C)C)C)C)C)C)C)C)COC3C(C(C(C(O3)C
    O)O)O)O)C)C; C[C@H]1CCC[C@H](CCC[C@H](CC
    OC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CC
    C[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@
    H](CCO[C@@H](COCC[C@@H](CCC[C@@H](CCC[C@
    @H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)COP
    (=O)(O)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O
    )O)O)O)C)C)C)C)C)C)C)C)CO[C@H]3[C@@H]([C
    @H]([C@@H]([C@H](O3)CO)O)O)O)C)C; C[CH]1
    CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)C
    CC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)
    O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O
    )OCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C
    )CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)
    CCO[CH](COCC[CH](C)CCC1)CO[CH]3O[CH](CO)
    [CH](O)[CH](O)[CH]3O    		 [(2~{S},7~{R},11~{R},15~{S},19~{S},22~{S},26~{S},30~{R},34~{R},39~{S},43~{R},47~{R},51~{S},55~{S},58~{S},62~{S},66~{R},70~{R})-39-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] hydrogen phosphate
    24693 JCW 20 C17 H17 F N4 O InChI=1S/C17H17FN4O/c18-1
    6-13(15-6-9(17(19)23)3-4-
    20-15)5-10(8-21-16)12-7-1
    1-1-2-14(12)22-11/h3-6,8,
    11-12,14,22H,1-2,7H2,(H2,
    19,23)/t11-,12+,14+/m0/s1;
    FQBYLVVJPBRDCG-OUCADQQQSA-N    		 NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]
    4CC[C@H]3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F)
    C3CC4CCC3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F)
    [C@H]3C[C@@H]4CC[C@H]3N4; NC(=O)c1ccnc(c
    1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4    		 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
    24694 JCX
    ZINC000000406112    		 2 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7(9
    (11)10(12)13)8-5-3-2-4-6-
    8/h2-7,9H,11H2,1H3,(H,12,
    13)/t7-,9+/m1/s1;
    IRZQDMYEJPNDEN-APPZFPTMSA-N    		 CC(c1ccccc1)C(C(=O)O)N; C[C@H](c1ccccc1)
    [C@@H](C(=O)O)N; C[C@@H]([C@H](N)C(O)=O)
    c1ccccc1; C[CH]([CH](N)C(O)=O)c1ccccc1    		 (2S,3R)-2-azanyl-3-phenyl-butanoic acid
    24695 JCY 6 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-16
    -20(17(2)30(5)27-16)11-12
    -32-25-14-19(26)8-9-21(25
    )18-7-10-24-22(13-18)23(1
    5-29(3)4)28-31(24)6/h7-10
    ,13-14H,11-12,15H2,1-6H3;
    YEOAAQMCKFJWKF-UHFFFAOYSA-N    		 CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4
    c(C)nn(C)c4C; Cc1c(c(n(n1)C)C)CCOc2cc(cc
    c2c3ccc4c(c3)c(nn4C)CN(C)C)F; c1c4c(cc(c
    1)c2c(cc(cc2)F)OCCc3c(n(C)nc3C)C)c(CN(C)
    C)nn4C    		 1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
    24696 JCZ
    CHEMBL4475938    		 2 C11 H10 N4 InChI=1S/C11H10N4/c12-11-
    6-10(14-15-11)8-2-1-7-3-4
    -13-9(7)5-8/h1-6,13H,(H3,
    12,14,15);
    WGNBSWSUVHVDSW-UHFFFAOYSA-N    		 c1cc(cc2c1cc[nH]2)c3cc([nH]n3)N; Nc1[nH]
    nc(c1)c2ccc3cc[nH]c3c2    		 3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
    24697 JD1
    CHEMBL2088338
    ZINC000084742447    		 1 C15 H20 N2 O7 P2 InChI=1S/C15H20N2O7P2/c1-
    10(2)24-14-5-3-11(4-6-14)
    12-7-13(9-16-8-12)17-15(2
    5(18,19)20)26(21,22)23/h3
    -10,15,17H,1-2H3,(H2,18,1
    9,20)(H2,21,22,23);
    AEYMCQCOKHXTEC-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P
    (=O)(O)O; CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P
    (=O)(O)O)P(=O)(O)O; CC(C)Oc1ccc(cc1)c2cn
    cc(NC([P](O)(O)=O)[P](O)(O)=O)c2    		 [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
    24698 JD2
    CHEMBL4454013    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-10-
    15-17(22-23-18(15)20)13-5
    -4-12-6-8-24(16(12)9-13)1
    1-14-3-1-2-7-21-14/h1-9H,
    11H2,(H3,20,22,23);
    OGAVRMBWGWENPE-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N
    ; c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4
    )N)C#N    		 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24699 JD3
    ZINC000001601575    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7(
    11(13)12(15)16)9-6-14-10-
    5-3-2-4-8(9)10/h2-7,11,14
    H,13H2,1H3,(H,15,16)/t7-,
    11+/m1/s1;
    CZSQAYAIWDEOSA-HQJQHLMTSA-N    		 CC(c1c[nH]c2c1cccc2)C(C(=O)O)N; C[C@H](c
    1c[nH]c2c1cccc2)[C@@H](C(=O)O)N; C[C@@H]
    ([C@H](N)C(O)=O)c1c[nH]c2ccccc12; C[CH](
    [CH](N)C(O)=O)c1c[nH]c2ccccc12    		 (2S,3R)-2-azanyl-3-(1H-indol-3-yl)butanoic acid
    24700 JD5
    CHEMBL2088339
    ZINC000084739116    		 3 C15 H18 N2 O7 P2 InChI=1S/C15H18N2O7P2/c18
    -25(19,20)15(26(21,22)23)
    17-12-7-11(8-16-9-12)10-1
    -3-13(4-2-10)24-14-5-6-14
    /h1-4,7-9,14-15,17H,5-6H2
    ,(H2,18,19,20)(H2,21,22,2
    3);
    QCLQOQRSHDMFKS-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)
    O)OC3CC3; O[P](O)(=O)C(Nc1cncc(c1)c2ccc(
    OC3CC3)cc2)[P](O)(O)=O; O=P(O)(O)C(Nc1cc
    (cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O    		 [({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
    24701 JD6
    CHEMBL4548867
    ZINC000000169546    		 4 C10 H11 N3 InChI=1S/C10H11N3/c1-6-7(
    2)13-10-5-8(11)3-4-9(10)1
    2-6/h3-5H,11H2,1-2H3;
    QBZGAULXCVZXFL-UHFFFAOYSA-N    		 Nc1cc2nc(C)c(C)nc2cc1; Cc1c(nc2cc(ccc2n1
    )N)C; Cc1nc2ccc(N)cc2nc1C    		 2,3-dimethylquinoxalin-6-amine
    24702 JD7
    CHEMBL31215
    ZINC000000006398    		 2 C14 H13 N3 InChI=1S/C14H13N3/c15-8-1
    1-4-6-12(7-5-11)14-3-1-2-
    13-9-16-10-17(13)14/h4-7,
    9-10,14H,1-3H2/t14-/m0/s1;
    CLPFFLWZZBQMAO-AWEZNQCLSA-N    		 c1cc(ccc1C#N)C2CCCc3n2cnc3; c1cc(ccc1C#N
    )[C@@H]2CCCc3n2cnc3; C1Cc3n(C(C1)c2ccc(c
    c2)C#N)cnc3; N#Cc1ccc(cc1)[C@@H]2CCCc3cn
    cn23; N#Cc1ccc(cc1)[CH]2CCCc3cncn23    		 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile;
    fadrozole
    24703 JD8 2 C19 H22 N6 InChI=1S/C19H22N6/c1-24-8
    -3-2-4-15(24)12-25-9-7-13
    -5-6-14(10-17(13)25)18-16
    (11-20)19(21)23-22-18/h5-
    7,9-10,15H,2-4,8,12H2,1H3
    ,(H3,21,22,23)/t15-/m1/s1;
    SXMWJVDDIHQQEA-OAHLLOKOSA-N    		 CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N; CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]
    c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3ccc(cc23
    )c4n[nH]c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3
    c2cc(cc3)c4c(c([nH]n4)N)C#N    		 5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24704 JD9 2 C29 H28 O10 InChI=1S/C29H28O10/c1-10(
    30)6-12-18-19-13(7-11(2)3
    1)29(39-5)27(36)22-16(34)
    9-17(37-3)23(25(19)22)20-
    14(32)8-15(33)21(24(18)20
    )26(35)28(12)38-4/h8-11,3
    0-34H,6-7H2,1-5H3/t10-,11
    -/m1/s1;
    SZXDWEFJNLPCTA-GHMZBOCLSA-N    		 CC(CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5
    C(=O)C(=C4CC(C)O)OC)O)OC)O)O)OC)O; COc1c
    c(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)
    C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)
    OC; C[C@H](CC1=C(C(=O)c2c(cc(c3c2c1c4c5c
    3c(cc(c5C(=O)C(=C4C[C@@H](C)O)OC)O)OC)O)
    O)OC)O; COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c
    3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C
    [CH](C)O)OC    		 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione
    24705 JDA
    CHEMBL3182437
    ZINC000098023188    		 3 C23 H24 N6 InChI=1S/C23H24N6/c1-16(2
    )20-6-4-5-7-21(20)23-24-1
    4-17(3)22(27-23)25-15-18-
    8-10-19(11-9-18)29-13-12-
    26-28-29/h4-14,16H,15H2,1
    -3H3,(H,24,25,27);
    VUIRVWPJNKZOSS-UHFFFAOYSA-N    		 CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccn
    n4)n2; Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4c
    cccc4C(C)C    		 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
    24706 JDB
    CHEMBL3991216
    ZINC000098209040    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -13-6-5-11-4-2-10(8-12(11
    )9-13)3-7-14-15(17(22)23)
    19-18(24)20-16(14)21/h2,4
    -6,8-9H,3,7H2,1H3,(H,22,2
    3)(H2,19,20,21,24);
    BIZXBPHEWFJZCA-UHFFFAOYSA-N    		 COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=
    O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(
    OC)ccc2cc3; COc1ccc2ccc(CCC3=C(NC(=O)NC3
    =O)C(O)=O)cc2c1    		 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    24707 JDC
    CHEMBL415247
    ZINC000003940643    		 4 C28 H39 N3 O3 InChI=1S/C28H39N3O3/c1-18
    (2)26(30-27(34)25-13-20-8
    -9-24(33)12-21(20)15-29-2
    5)17-31-11-10-28(4,19(3)1
    6-31)22-6-5-7-23(32)14-22
    /h5-9,12,14,18-19,25-26,2
    9,32-33H,10-11,13,15-17H2
    ,1-4H3,(H,30,34)/t19-,25+
    ,26+,28+/m0/s1;
    ZLVXBBHTMQJRSX-VMGNSXQWSA-N    		 CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O)
    C3Cc4ccc(cc4CN3)O; C[C@H]1CN(CC[C@@]1(C)
    c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4
    ccc(cc4CN3)O; O=C(NC(CN2CCC(c1cccc(O)c1)
    (C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4; CC(C)
    [CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)N
    C(=O)[CH]3Cc4ccc(O)cc4CN3; CC(C)[C@@H](C
    N1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=
    O)[C@H]3Cc4ccc(O)cc4CN3    		 (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
    24708 JDD
    CHEMBL4163218
    ZINC000584905575    		 1 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-25
    -23(31)18-29(20-10-15-28(
    16-11-20)22-5-2-3-12-26-2
    2)24(32)17-19-6-8-21(9-7-
    19)30-14-4-13-27-30/h2-9,
    12-14,20H,10-11,15-18H2,1
    H3,(H,25,31);
    YEXLLXYWKQMRML-UHFFFAOYSA-N    		 CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc
    (cc3)n4cccn4    		 N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
    24709 JDE
    CHEMBL4447182    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-22
    -16-6-12(11-23-17(21)15-9
    -19-20-10-15)5-14(7-16)13
    -3-2-4-18-8-13/h2-10H,11H
    2,1H3,(H,19,20);
    JWEGKKOSKAIWMV-UHFFFAOYSA-N    		 COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3;
    COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3    		 (3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
    24710 JDF
    ZINC000140302291    		 1 C26 H40 O8 InChI=1S/C26H40O8/c1-14-1
    1-25-9-5-16-23(2,17(25)6-
    10-26(14,32)13-25)7-4-8-2
    4(16,3)22(31)34-21-20(30)
    19(29)18(28)15(12-27)33-2
    1/h15-21,27-30,32H,1,4-13
    H2,2-3H3/t15-,16+,17+,18-
    ,19+,20-,21+,23-,24-,25-,
    26+/m1/s1;
    OQPOFZJZPYRNFF-CULFPKEHSA-N    		 C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[
    C@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]5O; C[C]12CCC[
    C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23)
    C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH
    ]5O; C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H
    ]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O[C@H]5[C
    @@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O; CC1
    2CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O
    )OC5C(C(C(C(O5)CO)O)O)O    		 steviol-19-o-glucoside
    24711 JDG
    CHEMBL4454542    		 7 C31 H49 N5 O2 InChI=1S/C31H49N5O2/c1-23
    (2)36-17-12-25(13-18-36)3
    3-31-26-20-29(37-3)30(38-
    19-9-16-35-14-7-8-15-35)2
    1-27(26)34-28(22-32-31)24
    -10-5-4-6-11-24/h20-21,23
    -25H,4-19,22H2,1-3H3,(H,3
    2,33);
    CEYUGMZUIYBLTQ-UHFFFAOYSA-N    		 COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC
    4)NC5CCN(CC5)C(C)C; C1N(CCC1)CCCOc5c(cc2
    c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)
    OC; CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3
    )OCCCN4CCCC4)OC)C5CCCCC5    		 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
    24712 JDH
    CHEMBL4457380    		 2 C25 H27 N7 InChI=1S/C25H27N7/c1-30-1
    0-12-31(13-11-30)16-18-2-
    4-19(5-3-18)17-32-9-8-20-
    6-7-21(14-23(20)32)24-22(
    15-26)25(27)29-28-24/h2-9
    ,14H,10-13,16-17H2,1H3,(H
    3,27,28,29);
    DTFOFBCTICVEIL-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5
    c(c([nH]n5)N)C#N; CN1CCN(CC1)Cc2ccc(Cn3c
    cc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2    		 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24713 JDJ 1 C30 H54 O9 InChI=1S/C30H54O9/c1-29(2
    ,3)26-30(4,5)27-6-8-28(9-
    7-27)39-25-24-38-23-22-37
    -21-20-36-19-18-35-17-16-
    34-15-14-33-13-12-32-11-1
    0-31/h6-9,31H,10-26H2,1-5
    H3;
    OJLRAIOADFIRJN-UHFFFAOYSA-N    		 CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCC
    OCCO)C)(C)C; CC(C)(C)CC(C)(C)c1ccc(cc1)O
    CCOCCOCCOCCOCCOCCOCCOCCO; CC(C)(C)CC(C)(
    C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1    		 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol;
    Anapoe-X-114
    24714 JDK
    CHEMBL4459768    		 2 C24 H27 N5 InChI=1S/C24H27N5/c25-24-
    15-22(26-27-24)21-9-8-20-
    10-13-29(23(20)14-21)17-1
    9-6-4-18(5-7-19)16-28-11-
    2-1-3-12-28/h4-10,13-15H,
    1-3,11-12,16-17H2,(H3,25,
    26,27);
    VDYQWEHGAZCAGH-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)
    cc4)c3c2; c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc(
    [nH]n4)N)CN5CCCCC5    		 3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24715 JDL 4 C11 H12 F N3 InChI=1S/C11H12FN3/c1-14-
    6-8-5-9(12)4-7-2-3-15(10(
    7)8)11(14)13/h4-5,13H,2-3
    ,6H2,1H3/b13-11-;
    FHPIUPDPCMWKJY-QBFSEMIESA-N    		 CN1Cc2cc(cc3c2N(C1=N)CC3)F; CN1Cc2cc(F)c
    c3CCN(C1=N)c23; [H]/N=C\1/N(Cc2cc(cc3c2N
    1CC3)F)C    		 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
    24716 JDM
    CHEMBL3990421
    ZINC000098209041    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c17-7
    -9-4-2-1-3-8(9)5-6-10-11(
    13(19)20)15-14(21)16-12(1
    0)18/h1-4,17H,5-7H2,(H,19
    ,20)(H2,15,16,18,21);
    MDVINTUDORARNK-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)CO;
    OCc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O; O=
    C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2CO    		 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    24717 JDN
    CHEMBL342460
    ZINC000169743260    		 1 C8 H8 B N O2 InChI=1S/C8H8BNO2/c11-9(1
    2)7-1-2-8-6(5-7)3-4-10-8/
    h1-5,10-12H;
    VHADYSUJZAPXOW-UHFFFAOYSA-N    		 B(c1ccc2c(c1)cc[nH]2)(O)O; OB(O)c1ccc2[n
    H]ccc2c1    		 1~{H}-indol-5-ylboronic acid
    24718 JDO
    CHEMBL3286747    		 1 C50 H80 O28 InChI=1S/C50H80O28/c1-18-
    11-49-9-5-24-47(2,7-4-8-4
    8(24,3)46(68)77-44-39(34(
    64)29(59)22(15-54)72-44)7
    5-42-36(66)32(62)27(57)20
    (13-52)70-42)25(49)6-10-5
    0(18,17-49)78-45-40(76-43
    -37(67)33(63)28(58)21(14-
    53)71-43)38(30(60)23(16-5
    5)73-45)74-41-35(65)31(61
    )26(56)19(12-51)69-41/h19
    -45,51-67H,1,4-17H2,2-3H3
    /t19-,20-,21-,22-,23-,24+
    ,25+,26-,27-,28-,29-,30-,
    31+,32+,33+,34+,35-,36-,3
    7-,38+,39-,40-,41+,42+,43
    +,44+,45+,47-,48-,49-,50+
    /m1/s1;
    RPYRMTHVSUWHSV-CUZJHZIBSA-N    		 C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[
    C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@
    @H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[
    C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C@@H]8O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]9O; C[C@@]
    12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3
    )(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@
    H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C
    @H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@
    H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@
    H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[
    C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O; CC
    12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C
    (C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C
    (C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)C
    O)O)O)OC9C(C(C(C(O9)CO)O)O)O; C[C]12CCC[
    C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4
    )O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](
    CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH]
    (CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH
    ](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[
    CH](O)[CH](O)[CH]9O    		 rebaudioside D
    24719 JDP
    CHEMBL3747513
    DB16874
    ZINC000208076131    		 36 C24 H23 N5 O2 InChI=1S/C24H23N5O2/c1-15
    -12-18-17(22(25)30)8-5-9-
    21(18)29(15)24-27-20-10-1
    1-31-14-19(20)23(28-24)26
    -13-16-6-3-2-4-7-16/h2-9,
    12H,10-11,13-14H2,1H3,(H2
    ,25,30)(H,26,27,28);
    RDALZZCKQFLGJP-UHFFFAOYSA-N    		 c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4
    c3COCC4)c5; Cc1cc2c(cccc2C(N)=O)n1c3nc4C
    COCc4c(NCc5ccccc5)n3; Cc1cc2c(cccc2n1c3n
    c4c(c(n3)NCc5ccccc5)COCC4)C(=O)N    		 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
    24720 JDQ
    CHEMBL4537315    		 2 C18 H16 N4 InChI=1S/C18H16N4/c19-18-
    11-16(20-21-18)15-7-6-14-
    8-9-22(17(14)10-15)12-13-
    4-2-1-3-5-13/h1-11H,12H2,
    (H3,19,20,21);
    IXGUTMYAJBKSPV-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N;
    Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2    		 3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine
    24721 JDR
    CHEMBL1233735
    ZINC000058649837    		 1 C13 H13 Cl N4 O3 S2 InChI=1S/C13H13ClN4O3S2/c
    1-22-13-17-11(14)10(7-19)
    12(18-13)16-6-8-2-4-9(5-3
    -8)23(15,20)21/h2-5,7H,6H
    2,1H3,(H2,15,20,21)(H,16,
    17,18);
    NPWLBLGDDVPXFE-UHFFFAOYSA-N    		 CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O)
    =O)n1; O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc(
    Cl)c2C=O; CSc1nc(c(c(n1)Cl)C=O)NCc2ccc(c
    c2)S(=O)(=O)N    		 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide;
    4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide
    24722 JDS 2 C23 H25 Cl N4 O2 InChI=1S/C23H25ClN4O2/c24
    -15-8-10-20-18(13-15)23(1
    7-6-1-2-7-19(17)28-20)25-
    12-4-3-5-16-9-11-22(29)21
    (27-16)14-26-30/h8-11,13-
    14,29-30H,1-7,12H2,(H,25,
    28)/b26-14-;
    AEGVBHAVNJPGMI-WGARJPEWSA-N    		 ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)c
    cc1O; O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(C
    l)cc24)ccc1O; c1cc2c(cc1Cl)c(c3c(n2)CCCC
    3)NCCCCc4ccc(c(n4)/C=N\O)O; c1cc2c(cc1Cl
    )c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O    		 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
    24723 JDT 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-2
    -6-4-13(11(16)12-10(6)15)
    9-3-7(14)8(21-9)5-20-22(1
    7,18)19/h4,7-9,14H,2-3,5H
    2,1H3,(H,12,15,16)(H2,17,
    18,19)/t7-,8+,9+/m0/s1;
    PKJQLAZOOFOCPH-DJLDLDEBSA-N    		 CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O
    2)COP(=O)(O)O)O; CCC1=CN([C@H]2C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; O=P(
    O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O;
    CCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)
    O2)C(=O)NC1=O; CCC1=CN(C(=O)NC1=O)C2CC(C
    (O2)COP(=O)(O)O)O    		 2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
    24724 JDU 2 C22 H19 N5 O3 InChI=1S/C22H19N5O3/c1-15
    -19(26-21(30-15)16-6-3-2-
    4-7-16)9-11-27-10-5-8-18(
    22(27)29)20(28)25-17-12-2
    3-14-24-13-17/h2-8,10,12-
    14H,9,11H2,1H3,(H,25,28);
    PWKJVHWKTQIQLJ-UHFFFAOYSA-N    		 Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O)
    c4ccccc4; O=C(Nc1cncnc1)C1=CC=CN(CCc2nc(
    oc2C)c2ccccc2)C1=O; Cc1c(nc(o1)c2ccccc2)
    CCN3C=CC=C(C3=O)C(=O)Nc4cncnc4    		 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide
    24725 JDV 3 C33 H41 F N4 O7 S2 InChI=1S/C33H41FN4O7S2/c1
    -18(2)14-38(47(41,42)23-9
    -10-26-29(13-23)46-32(36-
    26)35-22-7-8-22)15-28(39)
    27(11-19-3-5-21(34)6-4-19
    )37-33(40)45-30-20-12-24-
    25(30)17-44-31(24)43-16-2
    0/h3-6,9-10,13,18,20,22,2
    4-25,27-28,30-31,39H,7-8,
    11-12,14-17H2,1-2H3,(H,35
    ,36)(H,37,40)/t20-,24-,25
    -,27+,28-,30+,31+/m1/s1;
    VBIMXFCGAZTEQB-LZEUUTFHSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)
    O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3
    )O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(
    C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[C
    H]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O
    )c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1
    ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O
    )(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[
    C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2
    [C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(
    =O)c5ccc6nc(NC7CC7)sc6c5; C21OCC3C(C(CO1
    )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(
    s5)NC6CC6)(=O)=O)O)Cc7ccc(F)cc7)=O    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
    24726 JDW
    CHEMBL134361
    ZINC000027419987    		 1 C23 H24 N2 InChI=1S/C23H24N2/c1-3-24
    -20(15-13-18-9-5-7-11-22(
    18)24)17-21-16-14-19-10-6
    -8-12-23(19)25(21)4-2/h5-
    16H,3-4,17H2,1-2H3/q+2;
    LVEPVOGKAJXFDF-UHFFFAOYSA-N    		 CC[n+]1c(ccc2c1cccc2)Cc3ccc4ccccc4[n+]3C
    C; CC[n+]1c(Cc2ccc3ccccc3[n+]2CC)ccc4ccc
    cc14    		 1-ethyl-2-[(1-ethylquinolin-2-yl)methyl]quinoline
    24727 JDX
    ZINC000095921394    		 4 C26 H28 N2 O5 InChI=1S/C26H28N2O5/c1-28
    (17-20-8-6-10-23(33-3)24(
    20)26(30)31)16-19-7-4-5-9
    -22(19)25(29)27-15-18-11-
    13-21(32-2)14-12-18/h4-14
    H,15-17H2,1-3H3,(H,27,29)
    (H,30,31);
    OZXTYFPVKCOLRF-UHFFFAOYSA-N    		 CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc(
    c3C(=O)O)OC; COc1ccc(CNC(=O)c2ccccc2CN(C
    )Cc3cccc(OC)c3C(O)=O)cc1; O=C(NCc1ccc(OC
    )cc1)c2ccccc2CN(C)Cc3cccc(OC)c3C(=O)O    		 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid
    24728 JDY 3 C33 H41 F N4 O7 S2 InChI=1S/C33H41FN4O7S2/c1
    -18(2)14-38(47(41,42)23-8
    -9-26-29(13-23)46-32(36-2
    6)35-22-6-7-22)15-28(39)2
    7(11-19-4-3-5-21(34)10-19
    )37-33(40)45-30-20-12-24-
    25(30)17-44-31(24)43-16-2
    0/h3-5,8-10,13,18,20,22,2
    4-25,27-28,30-31,39H,6-7,
    11-12,14-17H2,1-2H3,(H,35
    ,36)(H,37,40)/t20-,24-,25
    -,27+,28-,30+,31+/m1/s1;
    JQZKWUOMGKUWLH-LZEUUTFHSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O)
    O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)
    (=O)c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(C[C@@
    H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@
    H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)
    c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1c
    ccc(c1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)
    (=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[C
    @H]([C@H](Cc1cccc(c1)F)NC(=O)O[C@H]2[C@@
    H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O
    )c5ccc6c(c5)sc(n6)NC7CC7; C21OCC3C(C(CO1
    )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(
    s5)NC6CC6)(=O)=O)O)Cc7cccc(c7)F)=O    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
    24729 JE0
    CHEMBL5200009    		 1 C14 H14 Cl N3 O2 InChI=1S/C14H14ClN3O2/c1-
    7(12-13(19)18-14(16-2)20-
    12)8-6-17-10-5-3-4-9(15)1
    1(8)10/h3-7,12,17H,1-2H3,
    (H,16,18,19)/t7-,12+/m1/s
    1;
    YMXVJMTTWGZCKW-KRTXAFLBSA-N    		 CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(
    Cl)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c
    [nH]c3cccc(Cl)c23; C[C@H](c1c[nH]c2c1c(c
    cc2)Cl)[C@H]3C(=O)N=C(O3)NC; CC(c1c[nH]c
    2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC    		 (5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
    24730 JE1
    CHEMBL4523033    		 2 C17 H20 F3 N5 O S InChI=1S/C17H20F3N5OS/c1-
    16(10-21)4-7-25(8-5-16)15
    -23-9-12(14(26)24-15)27-1
    1-3-2-6-22-13(11)17(18,19
    )20/h2-3,6,9H,4-5,7-8,10,
    21H2,1H3,(H,23,24,26);
    OWJVXNYVTUXGIY-UHFFFAOYSA-N    		 C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(
    CN)(C)CC3)=O; CC1(CN)CCN(CC1)C2=NC=C(Sc3
    cccnc3C(F)(F)F)C(=O)N2; CC1(CCN(CC1)C2=N
    C=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN    		 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one
    24731 JE2
    CHEMBL300891
    DB02668    		 8 C32 H37 N3 O5 S InChI=1S/C32H37N3O5S/c1-2
    0-11-8-9-14-23(20)18-33-3
    0(39)28-32(3,4)41-19-35(2
    8)31(40)27(37)25(17-22-12
    -6-5-7-13-22)34-29(38)24-
    15-10-16-26(36)21(24)2/h5
    -16,25,27-28,36-37H,17-19
    H2,1-4H3,(H,33,39)(H,34,3
    8)/t25-,27-,28+/m0/s1;
    CUFQBQOBLVLKRF-RZDMPUFOSA-N    		 Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C
    @@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
    C; Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@
    H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)
    (C)C; Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(
    =O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)
    c4C; Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc
    3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C; O=C(N
    Cc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O
    )c2C)Cc3ccccc3)CSC4(C)C    		 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide;
    JE-2147;
    AG1776;
    KNI-764
    24732 JE3
    CHEMBL5197708    		 1 C14 H14 F N3 O2 InChI=1S/C14H14FN3O2/c1-7
    (12-13(19)18-14(16-2)20-1
    2)8-6-17-10-5-3-4-9(15)11
    (8)10/h3-7,12,17H,1-2H3,(
    H,16,18,19)/t7-,12+/m1/s1;
    RPLLAXTXYOESKS-KRTXAFLBSA-N    		 CC(c1c[nH]c2c1c(ccc2)F)C3C(=O)N=C(O3)NC;
    CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc
    (F)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c
    [nH]c3cccc(F)c23; C[C@H](c1c[nH]c2c1c(cc
    c2)F)[C@H]3C(=O)N=C(O3)NC    		 (5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
    24733 JE4
    CHEMBL4469071    		 2 C18 H20 Cl2 N6 O InChI=1S/C18H20Cl2N6O/c1-
    18(21)6-8-26(9-7-18)17-22
    -15-12(16(27)25(17)2)14(2
    3-24-15)10-4-3-5-11(19)13
    (10)20/h3-5H,6-9,21H2,1-2
    H3,(H,23,24);
    MSUDNEADKNPNRJ-UHFFFAOYSA-N    		 CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4
    CCC(C)(N)CC4; CC1(CCN(CC1)C2=Nc3c(c(n[nH
    ]3)c4cccc(c4Cl)Cl)C(=O)N2C)N; c13c(nnc1c
    2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC
    4)N    		 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    24734 JE5 4 C32 H40 F N6 O9 S InChI=1S/C32H39FN6O9S/c33
    -24-18-26-28(40)20-29(32(
    42)36-21-22-4-2-1-3-5-22)
    48-30(26)27(19-24)38-49(4
    3,44)25-8-6-23(7-9-25)31(
    41)35-10-12-45-14-16-47-1
    7-15-46-13-11-37-39-34/h6
    -9,18-20,22,34,38H,1-5,10
    -17,21H2,(H-,35,36,41,42)
    /p+1;
    ZRZFXVZOMQBHDA-UHFFFAOYSA-O    		 Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCO
    CCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4
    CCCCC4; c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]
    =N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NC
    C4CCCCC4)F    		 8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
    24735 JE6 16 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c1-15
    -11-18(26-10-9-22(14-23,2
    1(26)28)17-7-8-17)13-19(2
    4-15)25-20(27)12-16-5-3-2
    -4-6-16/h2-6,11,13,17H,7-
    10,12H2,1H3,(H,24,25,27)/
    t22-/m1/s1;
    FLWLQSFDWRRFDA-JOCHJYFZSA-N    		 Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#
    N)(C4CC4)C3=O; Cc1cc(cc(NC(=O)Cc2ccccc2)
    n1)N3CC[C](C#N)(C4CC4)C3=O; Cc1cc(cc(n1)
    NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4; C
    c1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3=
    O)(C#N)C4CC4    		 ~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
    24736 JE7
    CHEMBL4514244    		 2 C12 H8 Cl2 N4 S InChI=1S/C12H8Cl2N4S/c13-
    6-2-1-3-8(10(6)14)19-9-5-
    4-7-11(17-9)18-12(15)16-7
    /h1-5H,(H3,15,16,17,18);
    CYJMENLWUXOKNT-UHFFFAOYSA-N    		 c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3; Nc1
    [nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1; c1cc(c(
    c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N    		 5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
    24737 JE8 2 C19 H22 N6 InChI=1S/C19H22N6/c1-24-7
    -2-3-13(11-24)12-25-8-6-1
    4-4-5-15(9-17(14)25)18-16
    (10-20)19(21)23-22-18/h4-
    6,8-9,13H,2-3,7,11-12H2,1
    H3,(H3,21,22,23)/t13-/m0/
    s1;
    AJRDTQMINSKQOE-ZDUSSCGKSA-N    		 CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N
    )c4C#N; CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)
    c4n[nH]c(N)c4C#N; CN1CCCC(C1)Cn2ccc3c2cc
    (cc3)c4c(c([nH]n4)N)C#N; CN1CCC[C@@H](C1
    )Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N    		 5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24738 JE9
    CHEMBL5192803    		 1 C27 H26 F N5 O5 InChI=1S/C27H26FN5O5/c1-1
    5(35)23-11-21(24-10-19(6-
    7-32(23)24)38-27(37)31(2)
    3)26(36)30-22-9-16(14-34)
    8-20(25(22)28)17-12-29-33
    (13-17)18-4-5-18/h6-13,18
    ,34H,4-5,14H2,1-3H3,(H,30
    ,36);
    UMURGYUDULFAPH-UHFFFAOYSA-N    		 CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)N
    c3cc(cc(c3F)c4cnn(c4)C5CC5)CO; CN(C)C(=O
    )Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(
    c4)C5CC5)c2c1)C(C)=O    		 3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
    24739 JEA
    CHEMBL4439006    		 2 C23 H29 Cl N8 O2 InChI=1S/C23H29ClN8O2/c1-
    12-18(25)23(11-34-12)6-9-
    32(10-7-23)22-28-19-15(21
    (33)31(22)2)17(29-30-19)1
    4-5-8-26-20(16(14)24)27-1
    3-3-4-13/h5,8,12-13,18H,3
    -4,6-7,9-11,25H2,1-2H3,(H
    ,26,27)(H,29,30)/t12-,18+
    /m0/s1;
    URUPFUYPXLMTMT-KPZWWZAWSA-N    		 CC1C(C2(CCN(CC2)C3=Nc4c(c([nH]n4)c5ccnc(
    c5Cl)NC6CC6)C(=O)N3C)CO1)N; c12nnc(c1C(=
    O)N(C)C(=N2)N4CCC3(C(C(OC3)C)N)CC4)c5ccn
    c(c5Cl)NC6CC6; C[C@@H]1OCC2(CCN(CC2)C3=N
    c4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[
    C@@H]1N; C[CH]1OCC2(CCN(CC2)C3=Nc4n[nH]c
    (c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[CH]1N; C
    [C@H]1[C@H](C2(CCN(CC2)C3=Nc4c(c([nH]n4)
    c5ccnc(c5Cl)NC6CC6)C(=O)N3C)CO1)N    		 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    24740 JEB
    CHEMBL4583591    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-9-1
    5-17(22-23-18(15)20)14-4-
    3-13-5-7-24(16(13)8-14)11
    -12-2-1-6-21-10-12/h1-8,1
    0H,11H2,(H3,20,22,23);
    LBFCIYHKVAYEJG-UHFFFAOYSA-N    		 c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N
    )C#N; Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2
    )c1C#N    		 5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24741 JEC
    CHEMBL2334255
    ZINC000095590893    		 1 C25 H21 Br N2 O3 InChI=1S/C25H21BrN2O3/c26
    -19-12-14-20(15-13-19)28-
    23(18-7-2-1-3-8-18)17-22(
    27-28)21-9-4-5-10-24(21)3
    1-16-6-11-25(29)30/h1-5,7
    -10,12-15,17H,6,11,16H2,(
    H,29,30);
    WXZVIQMWLYGTHW-UHFFFAOYSA-N    		 OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3
    )c4ccccc4; c1ccc(cc1)c2cc(nn2c3ccc(cc3)B
    r)c4ccccc4OCCCC(=O)O    		 4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
    24742 JED
    CHEMBL4548850
    ZINC000020492084    		 2 C20 H14 Br N3 O2 InChI=1S/C20H14BrN3O2/c1-
    11-2-4-12(5-3-11)16-10-15
    (20(25)26)17-18(23-24-19(
    17)22-16)13-6-8-14(21)9-7
    -13/h2-10H,1H3,(H,25,26)(
    H,22,23,24);
    ZSKVLMBZFPQPHV-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)
    Br)C(=O)O; c13c(nnc1c2ccc(Br)cc2)nc(cc3C
    (O)=O)c4ccc(C)cc4; Cc1ccc(cc1)c2cc(C(O)=
    O)c3c([nH]nc3c4ccc(Br)cc4)n2    		 3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    24743 JEE
    CHEMBL4434796    		 2 C24 H24 N6 O InChI=1S/C24H24N6O/c25-14
    -21-23(27-28-24(21)26)20-
    6-5-19-7-8-30(22(19)13-20
    )16-18-3-1-17(2-4-18)15-2
    9-9-11-31-12-10-29/h1-8,1
    3H,9-12,15-16H2,(H3,26,27
    ,28);
    UYOMCTXSEJZTSM-UHFFFAOYSA-N    		 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N)CN5CCOCC5; Nc1[nH]nc(c2ccc3ccn(Cc4cc
    c(CN5CCOCC5)cc4)c3c2)c1C#N    		 5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24744 JEF 29 C30 H63 N O10 InChI=1S/C30H63NO10/c1-22
    (31)13-33-14-23(2)35-16-2
    5(4)37-18-27(6)39-20-29(8
    )41-21-30(9)40-19-28(7)38
    -17-26(5)36-15-24(3)34-12
    -11-32-10/h22-30H,11-21,3
    1H2,1-10H3/t22?,23-,24?,2
    5-,26?,27+,28-,29+,30?/m1
    /s1;
    ICCXIDTYQFYPNV-RUMGZKRTSA-N    		 COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](
    C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N; O
    (C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C
    )COCC(N)C)CC(OCCOC)C; C[C@@H](COC[C@@H](
    C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)O
    C[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N;
    COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@
    @H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC
    C(C)N; CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C
    )OCC(C)OCC(C)OCC(C)OCCOC)N    		 O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500);
    JEFFAMINE
    24745 JEG
    CHEMBL1437288
    ZINC000100114054    		 2 C6 H9 N O4 InChI=1S/C6H9NO4/c7-6(5(1
    0)11)1-3(2-6)4(8)9/h3H,1-
    2,7H2,(H,8,9)(H,10,11)/t3
    -,6-;
    GGMYWPBNZXRMME-HSRNZHMGSA-N    		 N[C]1(C[CH](C1)C(O)=O)C(O)=O; N[C@@]1(C[
    C@H](C1)C(O)=O)C(O)=O; C1C(CC1(C(=O)O)N)
    C(=O)O; O=C(O)C1CC(C(=O)O)(N)C1    		 trans-1-aminocyclobutane-1,3-dicarboxylic acid
    24746 JEH
    CHEMBL4567409    		 2 C27 H31 N7 InChI=1S/C27H31N7/c1-19(2
    )33-13-11-32(12-14-33)17-
    20-3-5-21(6-4-20)18-34-10
    -9-22-7-8-23(15-25(22)34)
    26-24(16-28)27(29)31-30-2
    6/h3-10,15,19H,11-14,17-1
    8H2,1-2H3,(H3,29,30,31);
    ZLJXHHAUABPXJM-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc
    4)c5c(c([nH]n5)N)C#N; CC(C)N1CCN(CC1)Cc2
    ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2    		 5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24747 JEI 8 C15 H24 N6 O9 P2 InChI=1S/C15H24N6O9P2/c16
    -15-18-13-12(14(23)19-15)
    17-8-21(13)9-5-10(7-30-2-
    4-32(27,28)29)20(6-9)11(2
    2)1-3-31(24,25)26/h8-10H,
    1-7H2,(H2,24,25,26)(H2,27
    ,28,29)(H3,16,18,19,23)/t
    9-,10+/m1/s1;
    APDUDHYPFAMPGN-ZJUUUORDSA-N    		 c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCC
    P(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O
    )CC[P](O)(O)=O; c1nc2c(n1[C@@H]3C[C@H](N
    (C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(N
    C2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@
    @H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O
    )=O; O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O
    )O)n1cnc2c1N=C(N)NC2=O    		 (3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
    24748 JEJ
    CHEMBL4445754    		 2 C22 H20 Cl N3 O2 InChI=1S/C22H20ClN3O2/c1-
    25(2)13-14-8-10-15(11-9-1
    4)18-12-19-20(22(27)26(18
    )3)21(24-28-19)16-6-4-5-7
    -17(16)23/h4-12H,13H2,1-3
    H3;
    WXMDAZVVTXLFMQ-UHFFFAOYSA-N    		 c1cccc(c1Cl)c2c4c(on2)C=C(c3ccc(cc3)CN(C
    )C)N(C)C4=O; CN1C(=Cc2c(c(no2)c3ccccc3Cl
    )C1=O)c4ccc(cc4)CN(C)C; CN(C)Cc1ccc(cc1)
    C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C    		 3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
    24749 JEK
    CHEMBL4453792    		 2 C25 H26 N6 InChI=1S/C25H26N6/c26-15-
    22-24(28-29-25(22)27)21-9
    -8-20-10-13-31(23(20)14-2
    1)17-19-6-4-18(5-7-19)16-
    30-11-2-1-3-12-30/h4-10,1
    3-14H,1-3,11-12,16-17H2,(
    H3,27,28,29);
    OKTJXLZKXVWLTD-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4
    )c3c2)c1C#N; c1cc(ccc1Cn2ccc3c2cc(cc3)c4
    c(c([nH]n4)N)C#N)CN5CCCCC5    		 5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24750 JEL
    CHEMBL5081610    		 2 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c1-2-
    7-21-19(6-1)20-12-25(27-1
    4-22(20)28-21)26-13-16-4-
    3-5-17(10-16)31-18-8-9-23
    -24(11-18)30-15-29-23/h1-
    12,14,28H,13,15H2,(H,26,2
    7);
    AGUNDEAVRTZOAH-UHFFFAOYSA-N    		 C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)
    cn4)c3)cc2O1; c1ccc2c(c1)c3cc(ncc3[nH]2)
    NCc4cccc(c4)Oc5ccc6c(c5)OCO6    		 N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
    24751 JEN
    CHEMBL1233737
    DB08017    		 2 C16 H20 N4 O InChI=1S/C16H20N4O/c1-13-
    4-3-5-14(12-13)19-8-10-20
    (11-9-19)15-6-7-16(21-2)1
    8-17-15/h3-7,12H,8-11H2,1
    -2H3;
    DDOAUTHWSCUHQA-UHFFFAOYSA-N    		 COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3; Cc1cc
    cc(c1)N2CCN(CC2)c3ccc(nn3)OC; n1nc(ccc1O
    C)N3CCN(c2cc(ccc2)C)CC3    		 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
    24752 JEO 0 C21 H32 N2 O3 InChI=1S/C21H32N2O3/c1-20
    -7-5-13(23-26-10-9-22)11-
    17(20)18(24)12-14-15-3-4-
    19(25)21(15,2)8-6-16(14)2
    0/h14-17H,3-12,22H2,1-2H3
    /b23-13-/t14-,15-,16-,17-
    ,20+,21-/m0/s1;
    MPYLDWFDPHRTEG-RQMWLPRYSA-N    		 C[C@]12CC/C(=N/OCCN)/C[C@H]1C(=O)C[C@@H]
    3[C@@H]2CC[C@]4([C@H]3CCC4=O)C; CC12CCC(
    =NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C; C[C
    ]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[C
    H]3CCC4=O)=NOCCN; C[C@]12CCC(/C[C@H]1C(=
    O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
    )=N/OCCN    		 (3~{Z},5~{R},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
    24753 JEQ 3 C25 H26 N6 InChI=1S/C25H26N6/c26-14-
    22-24(28-29-25(22)27)21-9
    -8-20-10-12-31(23(20)13-2
    1)17-19-7-4-11-30(16-19)1
    5-18-5-2-1-3-6-18/h1-3,5-
    6,8-10,12-13,19H,4,7,11,1
    5-17H2,(H3,27,28,29)/t19-
    /m1/s1;
    RLAAKYCZJLWQDL-LJQANCHMSA-N    		 c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4
    )c5c(c([nH]n5)N)C#N; Nc1[nH]nc(c2ccc3ccn
    (C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N; N
    c1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5cccc
    c5)c3c2)c1C#N; c1ccc(cc1)CN2CCCC(C2)Cn3c
    cc4c3cc(cc4)c5c(c([nH]n5)N)C#N    		 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24754 JER
    CHEMBL4297505
    DB12705
    ZINC000167253016    		 1 C25 H31 N3 O5 InChI=1S/C25H31N3O5/c1-4-
    16-10-18(9-15(2)23(16)32-
    14-20(30)13-29)24-27-25(3
    3-28-24)19-11-21(17-7-5-6
    -8-17)26-22(12-19)31-3/h9
    -12,17,20,29-30H,4-8,13-1
    4H2,1-3H3/t20-/m0/s1;
    KJKKMMMRWISKRF-FQEVSTJZSA-N    		 CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(
    c3)OC)C4CCCC4; CCc1cc(cc(c1OC[C@H](CO)O)
    C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4; CCc1cc
    (cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)n
    c(c3)C4CCCC4; CCc1cc(cc(C)c1OC[CH](O)CO)
    c2noc(n2)c3cc(OC)nc(c3)C4CCCC4    		 (2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol
    24755 JET
    CHEMBL4541236    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-19
    -13(17)9-20-12-4-2-3-10(5
    -12)8-21-14(18)11-6-15-16
    -7-11/h2-7H,8-9H2,1H3,(H,
    15,16);
    HARZTHMZNXIIKQ-UHFFFAOYSA-N    		 COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2; CO
    C(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1    		 [3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
    24756 JEU
    CHEMBL3707247
    DB12612
    ZINC000116109867    		 1 C23 H24 N4 O3 InChI=1S/C23H24N4O3/c1-14
    (2)29-21-9-6-15(12-16(21)
    13-24)23-26-22(27-30-23)1
    9-5-3-4-18-17(19)7-8-20(1
    8)25-10-11-28/h3-6,9,12,1
    4,20,25,28H,7-8,10-11H2,1
    -2H3/t20-/m0/s1;
    XRVDGNKRPOAQTN-FQEVSTJZSA-N    		 CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CCC
    4NCCO; CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3ccc
    c4c3CC[C@@H]4NCCO; CC(C)Oc1ccc(cc1C#N)c2
    onc(n2)c3cccc4[CH](CCc34)NCCO; CC(C)Oc1c
    cc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NC
    CO    		 5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile
    24757 JEV
    CHEMBL1218
    DB00980
    ZINC000003960338    		 6 C16 H21 N O2 InChI=1S/C16H21NO2/c1-2-1
    5(18)17-9-7-12-4-3-11-5-6
    -14-13(16(11)12)8-10-19-1
    4/h5-6,12H,2-4,7-10H2,1H3
    ,(H,17,18)/t12-/m0/s1;
    YLXDSYKOBKBWJQ-LBPRGKRZSA-N    		 CCC(=O)NCCC1CCc2c1c3c(cc2)OCC3; CCC(=O)N
    CC[C@@H]1CCc2c1c3c(cc2)OCC3; CCC(=O)NCC[
    C@@H]1CCc2ccc3OCCc3c12; C(NC(CC)=O)CC3CC
    c2ccc1OCCc1c23; CCC(=O)NCC[CH]1CCc2ccc3O
    CCc3c12    		 N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide;
    Ramelteon
    24758 JEW
    CHEMBL4531919    		 2 C19 H15 N5 InChI=1S/C19H15N5/c20-11-
    15-3-1-2-4-16(15)12-24-8-
    7-13-5-6-14(9-18(13)24)17
    -10-19(21)23-22-17/h1-10H
    ,12H2,(H3,21,22,23);
    BIAUTOGYZPQBHF-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
    ; c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4
    )N)C#N    		 2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
    24759 JEX
    CHEMBL224720
    ZINC000002141876    		 1 C20 H10 F6 N2 O S InChI=1S/C20H10F6N2OS/c21
    -19(22,23)13-8-4-7-12(9-1
    3)17-27-18(29-28-17)15-10
    -14(11-5-2-1-3-6-11)16(30
    -15)20(24,25)26/h1-10H;
    OYMNPJXKQVTQTR-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4c
    cccc4)C(F)(F)F; c1ccc(cc1)c2cc(sc2C(F)(F
    )F)c3nc(no3)c4cccc(c4)C(F)(F)F    		 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
    24760 JEY
    CHEMBL15060
    ZINC000002568228    		 8 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c1-13
    (22)20-11-10-16-17-12-15(
    23-2)8-9-18(17)21-19(16)1
    4-6-4-3-5-7-14/h3-9,12,21
    H,10-11H2,1-2H3,(H,20,22);
    OFCLARYYBGKCHN-UHFFFAOYSA-N    		 C(c3c1cc(OC)ccc1nc3c2ccccc2)CNC(=O)C; CC
    (=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC; COc
    1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3    		 N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide;
    2-phenylmelatonin
    24761 JF0
    ZINC000098209043    		 1 C26 H29 N3 O2 InChI=1S/C26H29N3O2/c1-21
    -6-5-7-23(20-21)22-8-10-2
    5(11-9-22)31-19-4-2-3-16-
    28-17-18-29(26(28)30)24-1
    2-14-27-15-13-24/h5-15,20
    H,2-4,16-19H2,1H3;
    CVCFJWDRTKFPMW-UHFFFAOYSA-N    		 Cc1cccc(c1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4
    ccncc4; O=C2N(c1ccncc1)CCN2CCCCCOc4ccc(c
    3cccc(c3)C)cc4; Cc1cccc(c1)c2ccc(OCCCCCN
    3CCN(C3=O)c4ccncc4)cc2    		 1-(5-((3'-METHYL-[1,1'-BIPHENYL]-4-YL)OXY)PENTYL)-3-(
    24762 JF1 16 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-15-8-5-6-12(3)14(1
    5,4)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13-,14+/
    m0/s1;
    XJMHVRNRJICXTC-MELADBBJSA-O    		 C[C@H]1CCC[NH+]2[C@@]1(C[C@H](CC2)C(=C)C
    )C; C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C; CC1
    CCC[NH+]2C1(CC(CC2)C(=C)C)C; C[C@H]1CCC[
    NH+]2CC[C@@H](C[C@]12C)C(C)=C; C[CH]1CCC
    [NH+]2CC[CH](C[C]12C)C(C)=C    		 (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    24763 JF2 4 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-15-8-5-6-12(3)14(1
    5,4)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13-,14+/
    m1/s1;
    XJMHVRNRJICXTC-MCIONIFRSA-O    		 C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C; CC1CCC[
    NH+]2C1(CC(CC2)C(=C)C)C; C[CH]1CCC[NH+]2
    CC[CH](C[C]12C)C(C)=C; C[C@@H]1CCC[NH+]2
    CC[C@H](C[C@@]12C)C(C)=C; C[C@@H]1CCC[NH
    +]2[C@]1(C[C@@H](CC2)C(=C)C)C    		 (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    24764 JF4 4 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-14(4)8-5-6-12(3)15
    (14)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13+,14-/
    m1/s1;
    YWWMOEVECQBYFY-HZSPNIEDSA-O    		 CC1CCCC2([NH+]1CC(CC2)C(=C)C)C; C[C@@H]1
    CCC[C@]2([NH+]1C[C@H](CC2)C(=C)C)C; C=C(
    /C2CCC1(CCCC(C)[NH+]1C2)C)C; C[C@@H]1CCC
    [C@]2(C)CC[C@@H](C[NH+]12)C(C)=C; C[CH]1
    CCC[C]2(C)CC[CH](C[NH+]12)C(C)=C    		 (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    24765 JF5
    CHEMBL4536428    		 6 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-1
    1(10-6-12-13-7-10)15-8-9-
    4-2-1-3-5-9/h1-7H,8H2,(H,
    12,13);
    OZQCSFKTURXPAA-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)c2c[nH]nc2; O=C(OCc1ccc
    cc1)c2c[nH]nc2    		 (phenylmethyl) 1~{H}-pyrazole-4-carboxylate
    24766 JF6
    CHEMBL487818
    ZINC000000075651    		 1 C8 H7 N3 O InChI=1S/C8H7N3O/c9-8-7(1
    0-12-11-8)6-4-2-1-3-5-6/h
    1-5H,(H2,9,11);
    APGIIVSHRRCAPU-UHFFFAOYSA-N    		 Nc1nonc1c2ccccc2; n1onc(N)c1c2ccccc2; c1
    ccc(cc1)c2c(non2)N    		 4-PHENYL-1,2,5-OXADIAZOL-3-AMINE
    24767 JF8
    CHEMBL4548872    		 2 C12 H9 N5 InChI=1S/C12H9N5/c13-6-9-
    11(16-17-12(9)14)8-2-1-7-
    3-4-15-10(7)5-8/h1-5,15H,
    (H3,14,16,17);
    ALVYLOVBZSBJDI-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N; c1cc(c
    c2c1cc[nH]2)c3c(c([nH]n3)N)C#N    		 5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
    24768 JF9
    CHEMBL1970071
    ZINC000020428865    		 1 C19 H28 N2 O2 InChI=1S/C19H28N2O2/c22-1
    9(17-13-18(23-20-17)14-11
    -12-14)21(15-7-3-1-4-8-15
    )16-9-5-2-6-10-16/h13-16H
    ,1-12H2;
    NDKGACIWVAOUQH-UHFFFAOYSA-N    		 c1c(onc1C(=O)N(C2CCCCC2)C3CCCCC3)C4CC4;
    O=C(N(C1CCCCC1)C2CCCCC2)c3cc(on3)C4CC4    		 N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
    24769 JFA
    CHEMBL4744635    		 1 C18 H14 Cl2 N4 O InChI=1S/C18H14Cl2N4O/c19
    -12-6-5-11(14(20)8-12)7-1
    3-9-24(18(25)21-13)10-17-
    22-15-3-1-2-4-16(15)23-17
    /h1-6,8-9H,7,10H2,(H,21,2
    5)(H,22,23);
    ZHAMKWDXQMODPF-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CN3C=C(NC3=O)Cc4ccc(
    cc4Cl)Cl; Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4
    n3)C(=O)N2)c(Cl)c1; c4cc(CC=1NC(=O)N(C=1
    )Cc2nc3c(n2)cccc3)c(Cl)cc4Cl    		 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
    24770 JFB
    CHEMBL4576907    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-10-
    15-17(22-23-18(15)20)14-2
    -1-13-5-8-24(16(13)9-14)1
    1-12-3-6-21-7-4-12/h1-9H,
    11H2,(H3,20,22,23);
    MOYIETQNOXXROV-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
    ; c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N
    )C#N    		 5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24771 JFC 3 C22 H25 N3 O3 InChI=1S/C22H25N3O3/c1-2-
    28-22(26)21-16-19-15-18(1
    7-5-7-23-8-6-17)3-4-20(19
    )25(21)10-9-24-11-13-27-1
    4-12-24/h3-8,15-16H,2,9-1
    4H2,1H3;
    QBLOLELCAHJBDE-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CCN3CCOCC3)c4ccncc
    4    		 ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
    24772 JFD
    CHEMBL64909
    ZINC000000967243    		 3 C4 H4 Br N3 O2 InChI=1S/C4H4BrN3O2/c5-1-
    2(6)7-4(10)8-3(1)9/h(H4,6
    ,7,8,9,10);
    FSLBEEVCUZFKRL-UHFFFAOYSA-N    		 BrC=1C(=O)NC(=O)NC=1N; NC1=C(Br)C(=O)NC(
    =O)N1; C1(=C(NC(=O)NC1=O)N)Br    		 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione;
    6-amino-5-bromopyrimidine-2,4(1H,3H)-dione
    24773 JFE
    CHEMBL4571359    		 2 C19 H18 N4 O InChI=1S/C19H18N4O/c1-24-
    16-4-2-3-13(9-16)12-23-8-
    7-14-5-6-15(10-18(14)23)1
    7-11-19(20)22-21-17/h2-11
    H,12H2,1H3,(H3,20,21,22);
    HOUGYQANDNDSLX-UHFFFAOYSA-N    		 COc1cccc(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)
    N; COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n
    4)c1    		 3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24774 JFF 3 C19 H26 Cl N5 O6 S InChI=1S/C19H26ClN5O6S/c2
    0-7-15(26)23-5-6-24-17(27
    )12-3-1-11(2-4-12)16(13(8
    -21)9-22)32-10-14(18(28)2
    9)25-19(30)31/h1-4,14,25H
    ,5-10,21-22H2,(H,23,26)(H
    ,24,27)(H,28,29)(H,30,31);
    SHRIZMDECXYRNC-UHFFFAOYSA-N    		 c1cc(ccc1C(=C(CN)CN)SCC(C(=O)O)NC(=O)O)C
    (=O)NCCNC(=O)CCl; NCC(CN)=C(SCC(NC(O)=O)
    C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl; c1cc
    (ccc1C(=C(CN)CN)SC[C@H](C(=O)O)NC(=O)O)C
    (=O)NCCNC(=O)CCl    		 (2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
    24775 JFG 4 C21 H18 N4 O InChI=1S/C21H18N4O/c1-14-
    8-9-15(2)22-20(14)21(26)2
    3-17-10-11-18-12-19(24-25
    (18)13-17)16-6-4-3-5-7-16
    /h3-13H,1-2H3,(H,23,26);
    SGINYCKQAHKPGN-UHFFFAOYSA-N    		 Cc1ccc(C)c(n1)C(=O)Nc2ccc3cc(nn3c2)c4ccc
    cc4; Cc1ccc(C)nc1C(=O)Nc1cn2nc(cc2cc1)c1
    ccccc1; Cc1ccc(nc1C(=O)Nc2ccc3cc(nn3c2)c
    4ccccc4)C    		 3,6-dimethyl-N-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-6-yl]pyridine-2-carboxamide
    24776 JFH
    CHEMBL4536748    		 2 C23 H25 N5 InChI=1S/C23H25N5/c24-23-
    14-21(25-26-23)20-8-7-19-
    9-12-28(22(19)13-20)16-18
    -5-3-17(4-6-18)15-27-10-1
    -2-11-27/h3-9,12-14H,1-2,
    10-11,15-16H2,(H3,24,25,2
    6);
    QHKSDDZUHNXXME-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)c
    c4)c3c2; c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([
    nH]n4)N)CN5CCCC5    		 3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24777 JFI 3 C19 H23 N3 O2 InChI=1S/C19H23N3O2/c23-1
    9(21-9-10-22-11-13-24-14-
    12-22)18-3-1-16(2-4-18)15
    -17-5-7-20-8-6-17/h1-8H,9
    -15H2,(H,21,23);
    ZOOXQEDPDUAHGO-UHFFFAOYSA-N    		 c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3; O=C
    (NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2    		 ~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide
    24778 JFJ
    CHEMBL1178161
    ZINC000000161986    		 4 C8 H10 Cl N InChI=1S/C8H10ClN/c1-10-6
    -7-3-2-4-8(9)5-7/h2-5,10H
    ,6H2,1H3;
    ZPNLAQVYPIAHTO-UHFFFAOYSA-N    		 CNCc1cccc(c1)Cl; CNCc1cccc(Cl)c1 1-(3-chlorophenyl)-N-methylmethanamine
    24779 JFK
    ZINC000095601094    		 1 C25 H29 N3 O7 S2 InChI=1S/C25H29N3O7S2/c1-
    33-21-9-6-17(14-22(21)34-
    2)35-13-12-27-11-10-16-4-
    3-5-20(24(27)29)28(16)37(
    31,32)18-7-8-19-23(15-18)
    36-25(30)26-19/h6-9,14-16
    ,20H,3-5,10-13H2,1-2H3,(H
    ,26,30)/t16-,20+/m1/s1;
    ZRLORMGNOHTVCB-UZLBHIALSA-N    		 COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)
    (=O)c4ccc5c(c4)SC(=O)N5; COc1ccc(cc1OC)O
    CCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=
    O)c4ccc5c(c4)SC(=O)N5; COc1ccc(OCCN2CC[C
    H]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c
    4)C2=O)cc1OC; COc1ccc(OCCN2CC[C@H]3CCC[C
    @H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)
    cc1OC; O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C
    2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5    		 (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    24780 JFL
    CHEMBL5205742    		 7 C32 H32 F N3 O4 InChI=1S/C32H32FN3O4/c1-1
    7-11-21(33)12-18(2)28(17)
    39-26-10-9-20(32(3,4)38)1
    3-22(26)24-16-36(5)31(37)
    23-14-27(40-29(23)24)25-1
    5-34-30(35-25)19-7-6-8-19
    /h9-16,19,38H,6-8H2,1-5H3
    ,(H,34,35);
    IIHWPMZRWLVJKK-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c
    5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O; Cc1cc
    (cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5c
    nc([nH]5)C6CCC6)C)C(C)(C)O)C)F    		 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    24781 JFM
    ZINC000000093607    		 9 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-13(
    11,12)10-8-7-9-5-3-2-4-6-
    9/h2-6,10H,7-8H2,1H3;
    JGDDFCYMSLNOGJ-UHFFFAOYSA-N    		 CS(=O)(=O)NCCc1ccccc1; c1cccc(CCNS(C)(=O
    )=O)c1; C[S](=O)(=O)NCCc1ccccc1    		 N-(2-phenylethyl)methanesulfonamide
    24782 JFN
    ZINC000004862149    		 19 C4 H11 N O InChI=1S/C4H11NO/c1-4(5)3
    -6-2/h4H,3,5H2,1-2H3/t4-/
    m1/s1;
    NXMXETCTWNXSFG-SCSAIBSYSA-N    		 CC(COC)N; COC[C@@H](C)N; COC[CH](C)N; C[
    C@H](COC)N; COCC(C)N    		 (2R)-1-methoxypropan-2-amine;
    jeffamine
    24783 JFO 4 C17 H14 Cl N5 O InChI=1S/C17H14ClN5O/c1-9
    -14-15(19)21-12-7-8-13(24
    -2)22-17(12)23(14)16(20-9
    )10-5-3-4-6-11(10)18/h3-8
    H,1-2H3,(H2,19,21);
    VZYHJJOJTOWJSO-UHFFFAOYSA-N    		 COc1ccc2nc(N)c3n(c2n1)c(nc3C)c4ccccc4Cl;
    Cc1c2c(nc3ccc(nc3n2c(n1)c4ccccc4Cl)OC)N
    ; Clc1ccccc1c1nc(C)c2c(N)nc3ccc(OC)nc3n2
    1    		 (10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-amine
    24784 JFP
    CHEMBL4096653
    ZINC000000069044    		 9 C7 H10 N2 O S InChI=1S/C7H10N2OS/c1-3-6
    (10)9-7-8-5(2)4-11-7/h4H,
    3H2,1-2H3,(H,8,9,10);
    AIOZNYOAFODHNA-UHFFFAOYSA-N    		 CCC(=O)Nc1scc(C)n1; CCC(=O)Nc1nc(cs1)C N-(4-methyl-1,3-thiazol-2-yl)propanamide
    24785 JFQ 9 C9 H21 N3 InChI=1S/C9H21N3/c10-6-1-
    7-12-9-4-2-8(11)3-5-9/h8-
    9,12H,1-7,10-11H2/t8-,9-;
    QIMPCSMJRMPRJC-KYZUINATSA-N    		 C1CC(CCC1N)NCCCN; NCCCN[C@@H]1CC[C@@H](N
    )CC1; NCCCN[CH]1CC[CH](N)CC1; N(CCCN)C1C
    CC(N)CC1    		 trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
    24786 JFR
    CHEMBL5206088    		 7 C33 H34 F N3 O4 InChI=1S/C33H34FN3O4/c1-1
    8-12-22(34)13-19(2)29(18)
    40-27-11-10-21(33(3,4)39)
    14-23(27)25-17-37(5)32(38
    )24-15-28(41-30(24)25)26-
    16-35-31(36-26)20-8-6-7-9
    -20/h10-17,20,39H,6-9H2,1
    -5H3,(H,35,36);
    QSRRNUBIKNVQHO-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCCC4)
    c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O; Cc1c
    c(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5
    cnc([nH]5)C6CCCC6)C)C(C)(C)O)C)F    		 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    24787 JFS
    ZINC000000168836    		 14 C14 H12 N2 O InChI=1S/C14H12N2O/c17-9-
    11-5-7-12(8-6-11)16-10-15
    -13-3-1-2-4-14(13)16/h1-8
    ,10,17H,9H2;
    IRZKUEWQJPIBJF-UHFFFAOYSA-N    		 c1(ccc(CO)cc1)n3c2ccccc2nc3; OCc1ccc(cc1
    )n2cnc3ccccc23; c1ccc2c(c1)ncn2c3ccc(cc3
    )CO    		 [4-(1H-benzimidazol-1-yl)phenyl]methanol
    24788 JFT
    CHEMBL4434680    		 2 C18 H13 Cl N6 InChI=1S/C18H13ClN6/c19-1
    5-10-25(9-11-2-1-5-22-8-1
    1)16-6-12(3-4-13(15)16)17
    -14(7-20)18(21)24-23-17/h
    1-6,8,10H,9H2,(H3,21,23,2
    4);
    AJLPROLDTQRMOM-UHFFFAOYSA-N    		 c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)
    N)C#N)Cl; Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4ccc
    nc4)c3c2)c1C#N    		 3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24789 JFU 8 C23 H23 F2 N5 O3 S InChI=1S/C23H23F2N5O3S/c1
    -3-30-18-6-5-17(27-34(32,
    33)19-7-4-14(24)12-16(19)
    25)22-21(18)15(23(30)31)1
    3-20(26-22)29-10-8-28(2)9
    -11-29/h4-7,12-13,27H,3,8
    -11H2,1-2H3;
    ZZUDTFPBUNVHFP-UHFFFAOYSA-N    		 CCN1c2ccc(c3c2c(cc(n3)N4CCN(CC4)C)C1=O)N
    S(=O)(=O)c5ccc(cc5F)F; CCN1C(=O)c2cc(nc3
    c(N[S](=O)(=O)c4ccc(F)cc4F)ccc1c23)N5CCN
    (C)CC5    		 ~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
    24790 JFV
    ZINC000000168899    		 2 C14 H13 N O3 InChI=1S/C14H13NO3/c1-17-
    14(16)12-4-2-3-5-13(12)18
    -11-8-6-10(15)7-9-11/h2-9
    H,15H2,1H3;
    FXHKMQZPYDWTCS-UHFFFAOYSA-N    		 COC(=O)c1ccccc1Oc2ccc(N)cc2; c2(Oc1ccc(c
    c1)N)c(C(OC)=O)cccc2; COC(=O)c1ccccc1Oc2
    ccc(cc2)N    		 methyl 2-(4-aminophenoxy)benzoate
    24791 JFW 4 C17 H16 N4 O S2 InChI=1S/C17H16N4OS2/c1-9
    -6-18-13(10(2)15(9)22-3)7
    -23-17-20-11-4-5-12-16(14
    (11)21-17)24-8-19-12/h4-6
    ,8H,7H2,1-3H3,(H,20,21);
    LPMHHSWQQOYDFY-UHFFFAOYSA-N    		 COc1c(C)cnc(CSc2[nH]c3c4scnc4ccc3n2)c1C;
    Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncsc3c2[NH]1
    ; Cc1cnc(c(c1OC)C)CSc2[nH]c3c(n2)ccc4c3s
    cn4    		 7-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole
    24792 JFX
    CHEMBL5181555    		 1 C12 H16 F N3 O2 S InChI=1S/C12H16FN3O2S/c1-
    9-11-8-10(4-5-12(11)15-14
    -9)16-19(17,18)7-3-2-6-13
    /h4-5,8,16H,2-3,6-7H2,1H3
    ,(H,14,15);
    AHVAAGWAEHSRBU-UHFFFAOYSA-N    		 Cc1n[nH]c2ccc(N[S](=O)(=O)CCCCF)cc12; Cc
    1c2cc(ccc2[nH]n1)NS(=O)(=O)CCCCF; Cc2c1c
    (ccc(c1)NS(CCCCF)(=O)=O)nn2    		 4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide
    24793 JFY
    ZINC000000029515    		 1 C11 H17 N O2 S InChI=1S/C11H17NO2S/c1-4-
    9(2)10-5-7-11(8-6-10)12-1
    5(3,13)14/h5-9,12H,4H2,1-
    3H3/t9-/m0/s1;
    VJWRIEFAIWFTHG-VIFPVBQESA-N    		 CC[CH](C)c1ccc(N[S](C)(=O)=O)cc1; c1c(C(
    CC)C)ccc(c1)NS(C)(=O)=O; CCC(C)c1ccc(cc1
    )NS(=O)(=O)C; CC[C@H](C)c1ccc(N[S](C)(=O
    )=O)cc1; CC[C@H](C)c1ccc(cc1)NS(=O)(=O)C    		 N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide
    24794 JFZ
    CHEMBL4877910
    ZINC000005752331    		 12 C12 H15 N O7 InChI=1S/C12H15NO7/c1-6-9
    (14)10(15)11(16)12(19-6)2
    0-8-4-2-7(3-5-8)13(17)18/
    h2-6,9-12,14-16H,1H3/t6-,
    9+,10+,11-,12-/m0/s1;
    YILIDCGSXCGACV-SQKFTNEHSA-N    		 CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O)
    O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1
    )Oc2ccc(cc2)[N+](=O)[O-])O)O)O; C[CH]1O[
    CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](
    O)[CH]1O; C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+
    ]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O    		 4-nitrophenyl 6-deoxy-alpha-L-galactopyranoside;
    4-nitrophenyl-alpha-L-fucose;
    4-nitrophenyl 6-deoxy-alpha-L-galactoside;
    4-nitrophenyl 6-deoxy-L-galactoside;
    4-nitrophenyl 6-deoxy-galactoside
    24795 JG0 2 C29 H48 N12 O5 InChI=1S/C29H48N12O5/c30-
    11-3-1-8-20-25(44)35-12-4
    -2-9-21(41-29(33)34)26(45
    )38-17-24(43)37-16-19-7-5
    -6-18(14-19)15-23(42)39-2
    2(27(46)40-20)10-13-36-28
    (31)32/h5-7,14,20-22H,1-4
    ,8-13,15-17,30H2,(H,35,44
    )(H,37,43)(H,38,45)(H,39,
    42)(H,40,46)(H4,31,32,36)
    (H4,33,34,41)/t20-,21+,22
    -/m0/s1;
    BLTNNRHGYHMJIZ-BDTNDASRSA-N    		 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(N
    C(=O)C(NC(=O)C2)CCNC(=N)N)CCCCN)NC(=N)N;
    NCCCC[CH]1NC(=O)[CH](CCNC(N)=N)NC(=O)Cc
    2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)
    =N)c2; [H]/N=C(/N)\NCC[C@H]1C(=O)N[C@H](
    C(=O)NCCCC[C@H](C(=O)NCC(=O)NCc2cccc(c2)
    CC(=O)N1)N/C(=N/[H])/N)CCCCN; NCCCC[C@@H
    ]1NC(=O)[C@H](CCNC(N)=N)NC(=O)Cc2cccc(CN
    C(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2    		 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    24796 JG1
    CHEMBL178398
    ZINC000028130119    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c24-1
    8(14-7-2-1-4-10-16-11-5-3
    -6-12-16)20-23-22-19(25-2
    0)17-13-8-9-15-21-17/h3,5
    -6,8-9,11-13,15H,1-2,4,7,
    10,14H2;
    BYQFWIOGPFHXFV-UHFFFAOYSA-N    		 c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3;
    O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3; O=
    C(c1nnc(o1)c2ncccc2)CCCCCCc3ccccc3    		 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
    24797 JG2
    ZINC000098209045    		 2 C20 H23 N3 O3 InChI=1S/C20H23N3O3/c24-2
    0(25,14-8-2-1-4-10-16-11-
    5-3-6-12-16)19-23-22-18(2
    6-19)17-13-7-9-15-21-17/h
    3,5-7,9,11-13,15,24-25H,1
    -2,4,8,10,14H2;
    KSJFCWCEVWDLIS-UHFFFAOYSA-N    		 OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3;
    c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O
    ; n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)ccc
    c3    		 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol;
    7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form
    24798 JG3
    ZINC000098209046    		 0 C15 H22 N2 O3 InChI=1S/C15H22N2O3/c16-1
    2(9-11-5-2-1-3-6-11)14(18
    )10-17-8-4-7-13(17)15(19)
    20/h1-3,5-6,12-14,18H,4,7
    -10,16H2,(H,19,20)/t12-,1
    3-,14-/m0/s1;
    NKKTYSQFSAXDJG-IHRRRGAJSA-N    		 N[C@@H](Cc1ccccc1)[C@@H](O)CN2CCC[C@H]2C
    (O)=O; N[CH](Cc1ccccc1)[CH](O)CN2CCC[CH]
    2C(O)=O; O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CC
    C2; c1ccc(cc1)CC(C(CN2CCCC2C(=O)O)O)N; c
    1ccc(cc1)C[C@@H]([C@H](C[N@]2CCC[C@H]2C(
    =O)O)O)N    		 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
    24799 JG4
    ZINC000000389924    		 5 C7 H6 N2 S InChI=1S/C7H6N2S/c1-2-6(1
    0-5-1)7-8-3-4-9-7/h1-5H,(
    H,8,9);
    UZLSJAUHCCPJMC-UHFFFAOYSA-N    		 c2cc(c1nccn1)sc2; c1cc(sc1)c2[nH]ccn2; [
    nH]1ccnc1c2sccc2    		 2-(thiophen-2-yl)-1H-imidazole
    24800 JG5 2 C51 H89 N11 O19 S InChI=1S/C51H89N11O19S/c1
    -38(63)52-26-16-15-18-39(
    49(70)71)56-47(68)36-80-3
    3-32-79-30-28-54-44(65)24
    -22-40(50(72)73)55-45(66)
    25-23-41(51(74)75)57-48(6
    9)37-81-34-31-78-29-27-53
    -43(64)21-17-35-82(76,77)
    60-46(67)20-14-12-10-8-6-
    4-2-3-5-7-9-11-13-19-42-5
    8-61-62-59-42/h39-41H,2-3
    7H2,1H3,(H,52,63)(H,53,64
    )(H,54,65)(H,55,66)(H,56,
    68)(H,57,69)(H,60,67)(H,7
    0,71)(H,72,73)(H,74,75)(H
    ,58,59,61,62)/t39-,40+,41
    -/m0/s1;
    FKEQBELVDINLPJ-HMVVSKLPSA-N    		 CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)COCCOCCNC
    (=O)CC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O
    )NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CC
    CCCCCCCCCCCCCc1n[nH]nn1; CC(=O)NCCCC[CH]
    (NC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CC[CH](
    NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)C
    CCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C
    (O)=O; CC(=O)NCCCCC(C(=O)O)NC(=O)COCCOCC
    NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)
    COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCC
    CCCCCCc1n[nH]nn1; CC(=O)NCCCC[C@H](NC(=O
    )COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(
    =O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCC
    CCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)
    =O    		 Somapacitan;
    (2S)-6-acetamido-2-[[2-[2-[2-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[2-[2-[2-[4-[16-(1H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
    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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