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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
    39001 UVV
    ZINC000082164531    		 1 C7 H10 N2 O InChI=1S/C7H10N2O/c1-5-3-
    4-6(8)7(10)9(5)2/h3-4H,8H
    2,1-2H3;
    VFLVYBUNQQTDOV-UHFFFAOYSA-N    		 N1(C(C)=CC=C(C1=O)N)C; CC1=CC=C(C(=O)N1C
    )N; CN1C(=CC=C(N)C1=O)C    		 3-amino-1,6-dimethylpyridin-2(1H)-one
    39002 UVW
    DB02897
    ZINC000003869379    		 36 C2 H5 O5 P InChI=1S/C2H5O5P/c1-2(3)7
    -8(4,5)6/h1H3,(H2,4,5,6);
    LIPOUNRJVLNBCD-UHFFFAOYSA-N    		 CC(=O)O[P](O)(O)=O; CC(=O)OP(=O)(O)O; O=
    C(OP(=O)(O)O)C    		 ACETYLPHOSPHATE
    39003 UVX
    ZINC000064437274    		 0 C12 H15 N2 O8 P InChI=1S/C12H15N2O8P/c1-6
    -4-12(5-21-23(18,19)20)9(
    16)8(6)10(22-12)14-3-2-7(
    15)13-11(14)17/h2-3,8-10,
    16H,1,4-5H2,(H,13,15,17)(
    H2,18,19,20)/t8-,9+,10-,1
    2-/m1/s1;
    OJPKMNNCEVWWCI-DTHBNOIPSA-N    		 C=C1CC2(C(C1C(O2)N3C=CC(=O)NC3=O)O)COP(=
    O)(O)O; O[CH]1[CH]2[CH](O[C]1(CO[P](O)(O
    )=O)CC2=C)N3C=CC(=O)NC3=O; C=C1C[C@]2([C
    @H]([C@@H]1[C@@H](O2)N3C=CC(=O)NC3=O)O)C
    OP(=O)(O)O; O[C@H]1[C@@H]2[C@@H](O[C@@]1
    (CO[P](O)(O)=O)CC2=C)N3C=CC(=O)NC3=O; O=
    P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(=C)
    \C2)C3O    		 [(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
    39004 UVY
    ZINC000053751892    		 1 C7 H12 N2 O InChI=1S/C7H12N2O/c1-2-9-
    6-7(3-4-10)5-8-9/h5-6,10H
    ,2-4H2,1H3;
    GQXSHPZGPIOSHQ-UHFFFAOYSA-N    		 CCn1cc(CCO)cn1; CCn1cc(cn1)CCO; n1cc(CCO
    )cn1CC    		 2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol
    39005 UVZ 1 C16 H14 Cl N O3 S InChI=1S/C16H14ClNO3S/c17
    -14-5-8-16-13(10-14)2-1-9
    -18(16)22(20,21)15-6-3-12
    (11-19)4-7-15/h3-8,10-11H
    ,1-2,9H2;
    DUQPZLJNAYHRKH-UHFFFAOYSA-N    		 c1cc(ccc1C=O)S(=O)(=O)N2CCCc3c2ccc(c3)Cl
    ; Clc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O
    )cc3    		 4-[(6-chloranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
    39006 UW0 4 C19 H24 N O5 P InChI=1S/C19H24NO5P/c21-1
    9(20(22)15-7-10-16-8-3-1-
    4-9-16)14-13-18(26(23,24)
    25)17-11-5-2-6-12-17/h1-6
    ,8-9,11-12,18,22H,7,10,13
    -15H2,(H2,23,24,25)/t18-/
    m0/s1;
    RTIJODKNBIFSGN-SFHVURJKSA-N    		 ON(CCCc1ccccc1)C(=O)CC[CH](c2ccccc2)[P](
    O)(O)=O; c1ccc(cc1)CCCN(C(=O)CC[C@@H](c2
    ccccc2)P(=O)(O)O)O; ON(CCCc1ccccc1)C(=O)
    CC[C@@H](c2ccccc2)[P](O)(O)=O; c1ccc(cc1
    )CCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O    		 [(1~{S})-4-oxidanylidene-4-[oxidanyl(3-phenylpropyl)amino]-1-phenyl-butyl]phosphonic acid
    39007 UW1
    CHEMBL3109011    		 1 C19 H23 N5 O2 InChI=1S/C19H23N5O2/c1-5-
    26-13-7-6-11-8-12(10-22-1
    4(11)9-13)16-15(18(21)25)
    17(20)24(23-16)19(2,3)4/h
    6-10H,5,20H2,1-4H3,(H2,21
    ,25);
    XZLFLNWUBLMFQW-UHFFFAOYSA-N    		 CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N
    )C(=O)N; CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C
    (N)=O)C(C)(C)C; O=C(c3c(N)n(nc3c1cnc2c(c
    1)ccc(OCC)c2)C(C)(C)C)N    		 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
    39008 UW2
    CHEMBL4536241
    ZINC000098209515    		 1 C21 H22 N6 O2 InChI=1S/C21H22N6O2/c1-21
    (2,28)10-27-20-17(19(22)2
    3-11-24-20)18(26-27)13-3-
    7-15-12(9-13)4-8-16(25-15
    )29-14-5-6-14/h3-4,7-9,11
    ,14,28H,5-6,10H2,1-2H3,(H
    2,22,23,24);
    NJEBVFDXJAFAGB-UHFFFAOYSA-N    		 CC(C)(Cn1c2c(c(n1)c3ccc4c(c3)ccc(n4)OC5C
    C5)c(ncn2)N)O; n1c(c2c(nc1)n(nc2c5cc4ccc
    (OC3CC3)nc4cc5)CC(O)(C)C)N; CC(C)(O)Cn1n
    c(c2ccc3nc(OC4CC4)ccc3c2)c5c(N)ncnc15    		 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
    39009 UW3
    ZINC000212415323    		 1 C23 H27 N5 O2 InChI=1S/C23H27N5O2/c24-2
    2-20(23(25)29)21(27-28(22
    )16-5-2-1-3-6-16)15-11-14
    -9-10-18(12-19(14)26-13-1
    5)30-17-7-4-8-17/h9-13,16
    -17H,1-8,24H2,(H2,25,29);
    AJQKERUGIYLYDN-UHFFFAOYSA-N    		 NC(=O)c1c(N)n(nc1c2cnc3cc(OC4CCC4)ccc3c2
    )C5CCCCC5; c1cc(cc2c1cc(cn2)c3c(c(n(n3)C
    4CCCCC4)N)C(=O)N)OC5CCC5; O=C(c1c(N)n(nc
    1c3cc4ccc(OC2CCC2)cc4nc3)C5CCCCC5)N    		 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide
    39010 UW4
    CHEMBL3769990
    ZINC000221703526    		 1 C21 H25 N5 O2 InChI=1S/C21H25N5O2/c1-21
    (2,3)26-19(22)17(20(23)27
    )18(25-26)13-7-9-15-12(11
    -13)8-10-16(24-15)28-14-5
    -4-6-14/h7-11,14H,4-6,22H
    2,1-3H3,(H2,23,27);
    BTTULLMSRICKGC-UHFFFAOYSA-N    		 O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC
    4CCC4)N)N; CC(C)(C)n1nc(c2ccc3nc(OC4CCC4
    )ccc3c2)c(C(N)=O)c1N; CC(C)(C)n1c(c(c(n1
    )c2ccc3c(c2)ccc(n3)OC4CCC4)C(=O)N)N    		 5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
    39011 UW5
    CHEMBL4571877    		 1 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-22
    (2,28)11-27-21-18(20(23)2
    4-12-25-21)19(26-27)15-4-
    3-14-10-17(29-16-7-8-16)6
    -5-13(14)9-15/h3-6,9-10,1
    2,16,28H,7-8,11H2,1-2H3,(
    H2,23,24,25);
    NYCAEKAKFOSFFT-UHFFFAOYSA-N    		 CC(C)(O)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c5c
    (N)ncnc15; CC(C)(Cn1c2c(c(n1)c3ccc4cc(cc
    c4c3)OC5CC5)c(ncn2)N)O; OC(Cn2c1ncnc(c1c
    (n2)c3ccc4c(c3)ccc(c4)OC5CC5)N)(C)C    		 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol;
    UW1553
    39012 UW6
    ZINC000017108644    		 1 C5 H6 N2 O InChI=1S/C5H6N2O/c1-4-2-5
    (8)7-6-3-4/h2-3H,1H3,(H,7
    ,8);
    MMDFKVYPOQFQHP-UHFFFAOYSA-N    		 CC1=CC(=O)NN=C1; O=C1C=C(C)C=NN1 5-methylpyridazin-3(2H)-one
    39013 UW7
    ZINC000082396043    		 1 C8 H11 N3 O2 InChI=1S/C8H11N3O2/c1-11-
    7-4-5(8(12)13)2-3-6(7)9-1
    0-11/h5H,2-4H2,1H3,(H,12,
    13)/t5-/m0/s1;
    KSSGMJJRJZLREA-YFKPBYRVSA-N    		 Cn1nnc2CC[CH](Cc12)C(O)=O; n2n(c1CC(C(O)
    =O)CCc1n2)C; Cn1nnc2CC[C@@H](Cc12)C(O)=O
    ; Cn1c2c(nn1)CCC(C2)C(=O)O; Cn1c2c(nn1)C
    C[C@@H](C2)C(=O)O    		 (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid
    39014 UW8 6 C18 H18 O21 Ti InChI=1S/3C6H7O7.Ti/c3*7-
    3(8)1-6(13,5(11)12)2-4(9)
    10;/h3*1-2H2,(H,7,8)(H,9,
    10)(H,11,12);/q3*-1;+6/p-
    3;
    MTEIPJBPJJNUGP-UHFFFAOYSA-K    		 C(C(=O)O)C1(C(=O)O[Ti]23(O1)(OC(=O)C(O2)
    (CC(=O)O)CC(=O)O)OC(=O)C(O3)(CC(=O)O)CC(
    =O)O)CC(=O)O; OC(=O)CC1(CC(O)=O)O[Ti]23(
    OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O
    )C(CC(O)=O)(CC(O)=O)O3    		 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid
    39015 UW9
    CHEMBL2078801
    ZINC000084689110    		 1 C24 H30 N6 O InChI=1S/C24H30N6O/c1-6-3
    1-19-10-9-16-11-18(8-7-17
    (16)12-19)22-21-23(25)26-
    14-27-24(21)30(28-22)13-2
    0(15(2)3)29(4)5/h7-12,14-
    15,20H,6,13H2,1-5H3,(H2,2
    5,26,27)/t20-/m1/s1;
    UPGKXNICLSVZDA-HXUWFJFHSA-N    		 CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC(C(
    C)C)N(C)C)N; CCOc1ccc2cc(ccc2c1)c3nn(C[C
    @H](C(C)C)N(C)C)c4ncnc(N)c34; CCOc1ccc2c
    c(ccc2c1)c3nn(C[CH](C(C)C)N(C)C)c4ncnc(N
    )c34; n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3c
    c4)CC(N(C)C)C(C)C)N; CCOc1ccc2cc(ccc2c1)
    c3c4c(ncnc4n(n3)C[C@H](C(C)C)N(C)C)N    		 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    39016 UWA
    ZINC000212415121    		 1 C21 H23 N5 O InChI=1S/C21H23N5O/c1-4-2
    7-17-8-7-14-5-6-15(9-16(1
    4)10-17)19-18-20(22)23-12
    -24-21(18)26(25-19)11-13(
    2)3/h5-10,12-13H,4,11H2,1
    -3H3,(H2,22,23,24);
    AEVLTZJWDLNUCI-UHFFFAOYSA-N    		 CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)
    c34; n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc
    4)CC(C)C)N; CCOc1ccc2ccc(cc2c1)c3c4c(ncn
    c4n(n3)CC(C)C)N    		 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    39017 UWB
    ZINC000212415225    		 1 C23 H26 N6 O InChI=1S/C23H26N6O/c1-2-3
    0-19-6-5-16-3-4-17(11-18(
    16)12-19)21-20-22(24)26-1
    4-27-23(20)29(28-21)13-15
    -7-9-25-10-8-15/h3-6,11-1
    2,14-15,25H,2,7-10,13H2,1
    H3,(H2,24,26,27);
    KMHCRQINFJTBPW-UHFFFAOYSA-N    		 CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC5CC
    NCC5)N; CCOc1ccc2ccc(cc2c1)c3nn(CC4CCNCC
    4)c5ncnc(N)c35; n1c(c2c(nc1)n(nc2c4cc3cc
    (OCC)ccc3cc4)CC5CCNCC5)N    		 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    39018 UWC 1 C27 H32 N8 O5 InChI=1S/C27H32N8O5/c1-3-
    34-23-22(25(37)32-27(34)3
    9)35(21(31-23)12-18-15-33
    -10-5-4-9-20(33)30-18)14-
    16-7-6-8-17(11-16)24(36)2
    9-13-19(28)26(38)40-2/h6-
    8,11,15,19H,3-5,9-10,12-1
    4,28H2,1-2H3,(H,29,36)(H,
    32,37,39)/t19-/m0/s1;
    OQKHEXPFNSCIHH-IBGZPJMESA-N    		 CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[C@
    H](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12; CCN1
    c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5cccc(c5)C
    (=O)NCC(C(=O)OC)N)C(=O)NC1=O; CCN1C(=O)N
    C(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)O
    C)c(Cc4cn5CCCCc5n4)nc12; CCN1c2c(n(c(n2)
    Cc3cn4c(n3)CCCC4)Cc5cccc(c5)C(=O)NC[C@@H
    ](C(=O)OC)N)C(=O)NC1=O    		 methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
    39019 UWD
    ZINC000019507445    		 2 C8 H10 N4 InChI=1S/C8H10N4/c1-9-6-8
    -11-10-7-4-2-3-5-12(7)8/h
    2-5,9H,6H2,1H3;
    UQXCTICEXNDHAR-UHFFFAOYSA-N    		 CNCc1nnc2ccccn12; CNCc1nnc2n1cccc2; n2c(
    n1ccccc1n2)CNC    		 N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
    39020 UWE 2 C Ni O InChI=1S/CO.Ni/c1-2;/q+1;;
    IBXNIJKRMDYAOR-UHFFFAOYSA-N    		 [Ni]C#[O+]; C(#[O+])[Ni] $l^{3}-oxidanylidynemethylnickel
    39021 UWG
    ZINC000054724265    		 1 C10 H16 N2 O InChI=1S/C10H16N2O/c1-8(1
    3)9-6-11-12(7-9)10-4-2-3-
    5-10/h6-8,10,13H,2-5H2,1H
    3/t8-/m0/s1;
    TUZCKTQECDPISK-QMMMGPOBSA-N    		 C[C@H](O)c1cnn(c1)C2CCCC2; CC(c1cnn(c1)C
    2CCCC2)O; C[C@@H](c1cnn(c1)C2CCCC2)O; C[
    CH](O)c1cnn(c1)C2CCCC2; n1(cc(C(C)O)cn1)
    C2CCCC2    		 (1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol
    39022 UWH 1 C14 H20 N2 O4 S InChI=1S/C14H20N2O4S/c1-2
    0-11-10-15-6-8-16(9-7-15)
    21(18,19)14-4-2-13(12-17)
    3-5-14/h2-5,12H,6-11H2,1H
    3;
    BLJXFQSWMIPUOV-UHFFFAOYSA-N    		 COCCN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O; CO
    CCN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2    		 4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde
    39023 UWI
    ZINC000012471322    		 1 C6 H11 N O2 InChI=1S/C6H11NO2/c7-6(8)
    5-1-3-9-4-2-5/h5H,1-4H2,(
    H2,7,8);
    DGOYLVBDCVINQZ-UHFFFAOYSA-N    		 NC(=O)C1CCOCC1; C1COCCC1C(=O)N oxane-4-carboxamide
    39024 UWJ 0 C11 H17 N2 O8 P Se InChI=1S/C11H17N2O8PSe/c1
    -5-3-13(11(16)12-9(5)15)1
    0-8(23-2)7(14)6(21-10)4-2
    0-22(17,18)19/h3,6-8,10,1
    4H,4H2,1-2H3,(H,12,15,16)
    (H2,17,18,19)/t6-,7-,8+,1
    0-/m1/s1;
    KLYIIOBIPBBIGV-BDNRQGISSA-N    		 C1(NC(C(=CN1C2OC(COP(=O)(O)O)C(O)C2[Se]C
    )C)=O)=O; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)C
    OP(=O)(O)O)O)[Se]C; C[Se][CH]1[CH](O)[CH
    ](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
    ; C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=
    O)O[C@H]1N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O
    )NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)[Se]C    		 5-methyl-1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    39025 UWK 1 C13 H17 N O4 S InChI=1S/C13H17NO4S/c1-18
    -12-3-2-8-14(9-12)19(16,1
    7)13-6-4-11(10-15)5-7-13/
    h4-7,10,12H,2-3,8-9H2,1H3
    /t12-/m1/s1;
    LBMUPTIJLJCKCH-GFCCVEGCSA-N    		 CO[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc
    2; CO[C@@H]1CCCN(C1)S(=O)(=O)c2ccc(cc2)C
    =O; CO[CH]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)
    cc2; COC1CCCN(C1)S(=O)(=O)c2ccc(cc2)C=O    		 4-[(3~{R})-3-methoxypiperidin-1-yl]sulfonylbenzaldehyde
    39026 UWL 1 C26 H28 Cl F N4 O2 InChI=1S/C26H28ClFN4O2/c1
    -3-20-22(10-7-16(2)29-20)
    34-15-24(33)32-13-11-21-2
    6(31-12-5-4-6-23(31)30-21
    )25(32)18-9-8-17(27)14-19
    (18)28/h7-10,14,25H,3-6,1
    1-13,15H2,1-2H3/t25-/m0/s
    1;
    DWIGWIZFMAXRAR-VWLOTQADSA-N    		 CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[C@
    @H]2c5ccc(Cl)cc5F; CCc1c(ccc(n1)C)OCC(=O
    )N2CCc3c(n4c(n3)CCCC4)C2c5ccc(cc5F)Cl; C
    Cc1c(ccc(n1)C)OCC(=O)N2CCc3c(n4c(n3)CCCC
    4)[C@@H]2c5ccc(cc5F)Cl; CCc1nc(C)ccc1OCC
    (=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F    		 1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
    39027 UWM
    CHEMBL4459585
    DB18709    		 1 C20 H17 N9 InChI=1S/C20H17N9/c1-27-1
    1-15(9-24-27)17-13-28-18(
    2-5-23-28)19(26-17)16-10-
    25-29(12-16)20(3-4-21)6-1
    4(7-20)8-22/h2,5,9-14H,3,
    6-7H2,1H3/t14-,20-;
    XPLZTJWZDBFWDE-OYOVHJISSA-N    		 Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C]5(C
    C#N)C[CH](C5)C#N; Cn1cc(cn1)c2cn3nccc3c(
    n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N;
    Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(C
    C(C5)C#N)CC#N; n1c(cn4c(c1c2cnn(c2)C3(CC
    #N)CC(C#N)C3)ccn4)c5cn(nc5)C    		 trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
    39028 UWN
    CHEMBL2426364
    ZINC000083253967    		 5 C32 H43 N5 O2 InChI=1S/C32H43N5O2/c38-3
    1(36-20-12-27(13-21-36)34
    -16-4-5-17-34)25-10-11-29
    (30(24-25)33-26-8-2-1-3-9
    -26)32(39)37-22-14-28(15-
    23-37)35-18-6-7-19-35/h1-
    3,8-11,24,27-28,33H,4-7,1
    2-23H2;
    PQOOIERVZAXHBP-UHFFFAOYSA-N    		 O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[CH
    ](CC4)N5CCCC5)c(Nc6ccccc6)c3; O=C(N1CCC(
    CC1)N2CCCC2)c3ccc(C(=O)N4CC[C@H](CC4)N5C
    CCC5)c(Nc6ccccc6)c3; O=C(N2CCC(N1CCCC1)C
    C2)c4ccc(c(Nc3ccccc3)c4)C(=O)N6CCC(N5CCC
    C5)CC6; c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(C
    C3)N4CCCC4)C(=O)N5CCC(CC5)N6CCCC6    		 [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
    39029 UWO 1 C24 H21 F3 N2 O4 InChI=1S/C24H21F3N2O4/c1-
    13(30)29-19-11-8-15(23(32
    )33-2)12-18(19)28-17-4-3-
    5-20(31)21(17)22(29)14-6-
    9-16(10-7-14)24(25,26)27/
    h6-12,22,28H,3-5H2,1-2H3/
    t22-/m1/s1;
    JYNGJASZTLERPY-JOCHJYFZSA-N    		 CC(=O)N1c2ccc(cc2NC3=C([C@H]1c4ccc(cc4)C
    (F)(F)F)C(=O)CCC3)C(=O)OC; CC(=O)N1c2ccc
    (cc2NC3=C(C1c4ccc(cc4)C(F)(F)F)C(=O)CCC3
    )C(=O)OC; COC(=O)c1ccc2N([CH](c3ccc(cc3)
    C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O; COC(
    =O)c1ccc2N([C@H](c3ccc(cc3)C(F)(F)F)C4=C
    (CCCC4=O)Nc2c1)C(C)=O    		 methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
    39030 UWP
    CHEMBL4778704    		 4 C20 H18 F3 N9 InChI=1S/C20H18F3N9/c1-29
    -8-14(6-26-29)16-10-31-17
    (2-5-25-31)18(28-16)15-7-
    27-32(9-15)19(3-4-24)11-3
    0(12-19)13-20(21,22)23/h2
    ,5-10H,3,11-13H2,1H3;
    CVWIGSVNTPFWIS-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#
    N)CN(CC(F)(F)F)C5; n15c(c(nc(c1)c2cnn(C)
    c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
    ; Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5
    (CN(C5)CC(F)(F)F)CC#N    		 [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
    39031 UWQ 1 C13 H17 N O4 S InChI=1S/C13H17NO4S/c1-18
    -12-6-8-14(9-7-12)19(16,1
    7)13-4-2-11(10-15)3-5-13/
    h2-5,10,12H,6-9H2,1H3;
    UXSLYFUIGKMHEK-UHFFFAOYSA-N    		 COC1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2; CO
    C1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O    		 4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde
    39032 UWR
    ZINC000020173836    		 2 C8 H7 Cl N2 InChI=1S/C8H7ClN2/c9-7-3-
    1-2-6(4-7)8(11)5-10/h1-4,
    8H,11H2/t8-/m0/s1;
    MHUPYXJSGAMNFY-QMMMGPOBSA-N    		 c1cc(cc(c1)Cl)[C@H](C#N)N; NC(C#N)c1cc(C
    l)ccc1; c1cc(cc(c1)Cl)C(C#N)N; N[CH](C#N
    )c1cccc(Cl)c1; N[C@@H](C#N)c1cccc(Cl)c1    		 (2R)-amino(3-chlorophenyl)acetonitrile
    39033 UWS
    ZINC000067747599    		 5 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-7-
    3-4-10(14)13(11-7)6-9-5-8
    (2)12-15-9/h3-5H,6H2,1-2H
    3;
    PLCLGFAKZPXQFY-UHFFFAOYSA-N    		 Cc1cc(on1)CN2C(=O)C=CC(=N2)C; CC1=NN(Cc2
    onc(C)c2)C(=O)C=C1; N=2N(Cc1cc(C)no1)C(C
    =CC=2C)=O    		 6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one
    39034 UWT
    ZINC000080360618    		 1 C9 H20 O4 InChI=1S/C9H20O4/c1-7(11)
    5-12-9(3)6-13-8(2)4-10/h7
    -11H,4-6H2,1-3H3/t7-,8+,9
    -/m0/s1;
    LCZVSXRMYJUNFX-YIZRAAEISA-N    		 C[CH](O)CO[CH](C)CO[CH](C)CO; CC(CO)OCC(
    C)OCC(C)O; C[C@H](O)CO[C@@H](C)CO[C@H](C
    )CO; C[C@H](CO)OC[C@H](C)OC[C@H](C)O    		 (2R)-2-[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]propan-1-ol;
    (2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol
    39035 UWU
    ZINC000000146729    		 2 C15 H9 Cl O3 InChI=1S/C15H9ClO3/c16-12
    -6-11-10(9-4-2-1-3-5-9)7-
    15(18)19-14(11)8-13(12)17
    /h1-8,17H;
    TUQNFQUMZKUALD-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)Cl; Oc
    1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl; Clc2c(O)
    cc1OC(=O)C=C(c1c2)c3ccccc3    		 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one
    39036 UWV
    ZINC000020350772    		 3 C10 H10 F N3 InChI=1S/C10H10FN3/c11-9-
    3-1-2-4-10(9)12-7-8-5-6-1
    3-14-8/h1-6,12H,7H2,(H,13
    ,14);
    IREDHAFKGFKXRR-UHFFFAOYSA-N    		 n2nc(CNc1ccccc1F)cc2; c1ccc(c(c1)NCc2cc[
    nH]n2)F; Fc1ccccc1NCc2cc[nH]n2    		 2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline
    39037 UWX
    CHEMBL1360726
    ZINC000008604825    		 2 C24 H30 N4 O5 S InChI=1S/C24H30N4O5S/c1-1
    6(2)13-17-5-7-18(8-6-17)3
    4(31,32)25-19-14-21-22(27
    (4)24(30)23(29)26(21)3)15
    -20(19)28-9-11-33-12-10-2
    8/h5-8,14-16,25H,9-13H2,1
    -4H3;
    ITKWKFDZJCBVEW-UHFFFAOYSA-N    		 CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CC
    OCC4)N(C(=O)C(=O)N3C)C; CC(C)Cc1ccc(cc1)
    [S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2
    N4CCOCC4    		 ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
    39038 UWY
    ZINC000058393643    		 2 C11 H17 N3 O InChI=1S/C11H17N3O/c1-2-1
    4-8-10(7-12-14)13-11(15)9
    -5-3-4-6-9/h7-9H,2-6H2,1H
    3,(H,13,15);
    GXDSBWMCMQHCOL-UHFFFAOYSA-N    		 CCn1cc(cn1)NC(=O)C2CCCC2; N(c1cnn(c1)CC)
    C(=O)C2CCCC2; CCn1cc(NC(=O)C2CCCC2)cn1    		 N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide
    39039 UWZ
    CHEMBL4779479    		 1 C20 H23 F2 N5 O4 InChI=1S/C20H23F2N5O4/c1-
    23-16(28)12-27(11-13-6-2-
    3-7-15(13)31-20(21)22)18(
    29)14-10-24-17(25-14)19(3
    0)26-8-4-5-9-26/h2-3,6-7,
    10,20H,4-5,8-9,11-12H2,1H
    3,(H,23,28)(H,24,25);
    UHBFOFSFPSKTRS-UHFFFAOYSA-N    		 CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c2c[nH]c(
    n2)C(=O)N3CCCC3    		 ~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide
    39040 UX0
    ZINC000584905715    		 1 C15 H19 N3 O4 InChI=1S/C15H19N3O4/c1-22
    -11-4-2-3-9-12(11)15(17-7
    -16-9)18-10-5-8(6-19)13(2
    0)14(10)21/h2-4,7-8,10,13
    -14,19-21H,5-6H2,1H3,(H,1
    6,17,18)/t8-,10-,13-,14+/
    m1/s1;
    VWYRWNYOVVVFRV-NKBRHBOISA-N    		 COc1cccc2c1c(ncn2)NC3CC(C(C3O)O)CO; COc1
    cccc2ncnc(N[CH]3C[CH](CO)[CH](O)[CH]3O)c
    12; COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@
    H](O)[C@H]3O)c12; COc1cccc2c1c(ncn2)N[C@
    @H]3C[C@@H]([C@H]([C@H]3O)O)CO    		 (1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL
    39041 UX1
    ZINC000335883577    		 3 C12 H14 F N O InChI=1S/C12H14FNO/c1-14-
    11(15)12(6-7-12)8-9-4-2-3
    -5-10(9)13/h2-5H,6-8H2,1H
    3,(H,14,15);
    KIJYNTMPXZUXEI-UHFFFAOYSA-N    		 CNC(=O)C1(CC1)Cc2ccccc2F; c1(c(cccc1)F)C
    C2(CC2)C(NC)=O    		 1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
    39042 UX2
    CHEMBL16687
    ZINC000003872013    		 4 C13 H8 Cl N5 O InChI=1S/C13H8ClN5O/c14-7
    -3-4-9-8(6-7)12-17-11(10-
    2-1-5-20-10)18-19(12)13(1
    5)16-9/h1-6H,(H2,15,16);
    MSJODEOZODDVGW-UHFFFAOYSA-N    		 Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4; c1cc(
    oc1)c2nc3c4cc(ccc4nc(n3n2)N)Cl    		 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
    39043 UX3 1 C28 H28 N6 O2 InChI=1S/C28H28N6O2/c1-2-
    33-26-25(27(35)31-28(33)3
    6)34(17-19-11-13-21(14-12
    -19)20-8-4-3-5-9-20)24(30
    -26)16-22-18-32-15-7-6-10
    -23(32)29-22/h3-5,8-9,11-
    14,18H,2,6-7,10,15-17H2,1
    H3,(H,31,35,36);
    ADTIQGKCZQHSQW-UHFFFAOYSA-N    		 CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccc(c
    c5)c6ccccc6)C(=O)NC1=O; CCN1C(=O)NC(=O)c
    2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)
    nc12    		 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
    39044 UX4
    ZINC000004111000    		 3 C21 H29 N5 O4 S InChI=1S/C21H29N5O4S/c1-4
    -30-21(29)25-11-9-24(10-1
    2-25)20(28)23-17-14(3)16-
    18(31-17)22-15-6-5-13(2)7
    -8-26(15)19(16)27/h13H,4-
    12H2,1-3H3,(H,23,28)/t13-
    /m1/s1;
    XBHQVTSPEFNYKC-CYBMUJFWSA-N    		 O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C
    (=N3)CCC(C)CC4)=O; CCOC(=O)N1CCN(CC1)C(=
    O)Nc2c(c3c(s2)N=C4CC[C@H](CCN4C3=O)C)C;
    CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[C@@H
    ](C)CCN4C(=O)c3c2C; CCOC(=O)N1CCN(CC1)C(
    =O)Nc2c(c3c(s2)N=C4CCC(CCN4C3=O)C)C; CCO
    C(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[CH](C)C
    CN4C(=O)c3c2C    		 ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
    39045 UX5 1 C15 H15 N5 O2 InChI=1S/C15H15N5O2/c1-9-
    12(8-17-13-6-14(21)19-20(
    9)13)15(22)18-7-10-2-4-11
    (16)5-3-10/h2-6,8H,7,16H2
    ,1H3,(H,18,22)(H,19,21);
    KOARMAYNUOYQCO-UHFFFAOYSA-N    		 CC1=C(C=NC2=CC(=O)NN12)C(=O)NCc3ccc(cc3)
    N; CC1=C(C=NC2=CC(=O)NN12)C(=O)NCc3ccc(N
    )cc3    		 N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
    ~{N}-[(4-aminophenyl)methyl]-7-methyl-2-oxidanylidene-1,6-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
    39046 UX7
    CHEMBL4459388
    ZINC000000419826    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c1-1
    6-8-4-5-9-10(6-8)17-12(13
    -9)14-11(15)7-2-3-7/h4-7H
    ,2-3H2,1H3,(H,13,14,15);
    TYZQOTDNVBPGAW-UHFFFAOYSA-N    		 N(C(=O)C1CC1)c2sc3c(n2)ccc(OC)c3; COc1cc
    c2nc(NC(=O)C3CC3)sc2c1; COc1ccc2c(c1)sc(
    n2)NC(=O)C3CC3    		 N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
    39047 UX8 0 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-9
    (11(15)16)10(14)7-5-13-8-
    4-2-1-3-6(7)8/h1-5,9-10,1
    3-14H,12H2,(H,15,16)/t9-,
    10+/m0/s1;
    ITFHGBKXKUVKBW-VHSXEESVSA-N    		 c1ccc2c(c1)c(c[nH]2)[C@H]([C@@H](C(=O)O)
    N)O; N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=
    O; c1ccc2c(c1)c(c[nH]2)C(C(C(=O)O)N)O; N
    [C@@H]([C@H](O)c1c[nH]c2ccccc12)C(O)=O    		 (2~{S},3~{R})-2-azanyl-3-(1~{H}-indol-3-yl)-3-oxidanyl-propanoic acid
    39048 UX9
    CHEMBL2030954
    ZINC000084652260    		 2 C42 H49 N5 O6 InChI=1S/C42H49N5O6/c1-41
    (2,3)37(44-40(52)53-4)38(
    50)45-46(26-29-14-16-30(1
    7-15-29)31-18-21-43-22-19
    -31)23-20-42(25-28-10-6-5
    -7-11-28)35(49)27-47(39(4
    2)51)36-33-13-9-8-12-32(3
    3)24-34(36)48/h5-19,21-22
    ,34-37,48-49H,20,23-27H2,
    1-4H3,(H,44,52)(H,45,50)/
    t34-,35-,36+,37-,42+/m1/s
    1;
    UUCOHTKAVQHJKS-IQEGRXIQSA-N    		 CC(C)(C)[C@@H](C(=O)NN(CC[C@@]1([C@@H](C
    N(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccccc
    4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC; COC(=O)N
    [CH](C(=O)NN(CC[C]1(Cc2ccccc2)[CH](O)CN(
    [CH]3[CH](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c
    6ccncc6)C(C)(C)C; CC(C)(C)C(C(=O)NN(CCC1
    (C(CN(C1=O)C2c3ccccc3CC2O)O)Cc4ccccc4)Cc
    5ccc(cc5)c6ccncc6)NC(=O)OC; COC(=O)N[C@H
    ](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([
    C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5
    )c6ccncc6)C(C)(C)C; O=C(OC)NC(C(=O)NN(Cc
    2ccc(c1ccncc1)cc2)CCC5(C(=O)N(C4c3c(cccc
    3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C    		 methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
    39049 UXA
    ZINC000002737565    		 5 C11 H11 N O3 InChI=1S/C11H11NO3/c13-11
    (12-8-2-3-8)7-1-4-9-10(5-
    7)15-6-14-9/h1,4-5,8H,2-3
    ,6H2,(H,12,13);
    OUGQMSXIPFSZBI-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NC3CC3)OCO2; c1(cc2c(cc1)
    OCO2)C(NC3CC3)=O; O=C(NC1CC1)c2ccc3OCOc3
    c2    		 ~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide
    39050 UXB
    ZINC000004089510    		 1 C9 H12 Cl N O InChI=1S/C9H12ClNO/c10-8-
    3-1-2-7(6-8)9(11)4-5-12/h
    1-3,6,9,12H,4-5,11H2/t9-/
    m0/s1;
    YQMOQQKIRFWPQL-VIFPVBQESA-N    		 N[C@@H](CCO)c1cccc(Cl)c1; NC(CCO)c1cc(Cl
    )ccc1; N[CH](CCO)c1cccc(Cl)c1; c1cc(cc(c
    1)Cl)[C@H](CCO)N; c1cc(cc(c1)Cl)C(CCO)N    		 (3S)-3-amino-3-(3-chlorophenyl)propan-1-ol
    39051 UXC 1 C18 H20 N6 O3 S InChI=1S/C18H20N6O3S/c1-3
    -23-15-14(16(25)21-17(23)
    26)24(6-11-8-27-9-11)13(2
    0-15)4-12-7-22-5-10(2)28-
    18(22)19-12/h5,7,11H,3-4,
    6,8-9H2,1-2H3,(H,21,25,26
    );
    FJDRFUYWOVFIPP-UHFFFAOYSA-N    		 CCN1c2c(n(c(n2)Cc3cn4cc(sc4n3)C)CC5COC5)
    C(=O)NC1=O; CCN1C(=O)NC(=O)c2n(CC3COC3)c
    (Cc4cn5cc(C)sc5n4)nc12    		 3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione
    39052 UXD
    ZINC000036164724    		 2 C8 H11 N3 O InChI=1S/C8H11N3O/c12-8(7
    -5-9-10-6-7)11-3-1-2-4-11
    /h5-6H,1-4H2,(H,9,10);
    ZCTYYKNBCKBIMR-UHFFFAOYSA-N    		 O=C(N1CCCC1)c2c[nH]nc2; n1cc(cn1)C(N2CCC
    C2)=O; c1c(cn[nH]1)C(=O)N2CCCC2    		 (1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone
    39053 UXE
    CHEMBL5091512    		 1 C30 H41 N7 O InChI=1S/C30H41N7O/c1-29(
    2)10-14-36(15-11-29)21-26
    -9-8-25(20-31-26)33-22-30
    (38)12-16-37(17-13-30)28-
    18-27(34-23-35-28)32-19-2
    4-6-4-3-5-7-24/h3-9,18,20
    ,23,33,38H,10-17,19,21-22
    H2,1-2H3,(H,32,34,35);
    GTLDMCHZRAFXCB-UHFFFAOYSA-N    		 CC1(CCN(CC1)Cc2ccc(cn2)NCC3(CCN(CC3)c4cc
    (ncn4)NCc5ccccc5)O)C; CC1(C)CCN(CC1)Cc2c
    cc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)c
    n2    		 4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol
    39054 UXG
    CHEMBL3763552
    ZINC000000133425    		 7 C16 H17 N O InChI=1S/C16H17NO/c18-15-
    11-17(12-15)16(13-7-3-1-4
    -8-13)14-9-5-2-6-10-14/h1
    -10,15-16,18H,11-12H2;
    MMAJXKGUZYDTHV-UHFFFAOYSA-N    		 c1(ccccc1)C(c2ccccc2)N3CC(C3)O; c1ccc(cc
    1)C(c2ccccc2)N3CC(C3)O; OC1CN(C1)C(c2ccc
    cc2)c3ccccc3    		 1-(diphenylmethyl)azetidin-3-ol
    39055 UXH
    CHEMBL1945406
    ZINC000082151302    		 4 C12 H10 Cl N5 O2 InChI=1S/C12H10ClN5O2/c1-
    18-10-5-3(12(18)20)2-4(11
    (16)19)17-9(5)7(14)6(13)8
    (10)15/h2H,14-15H2,1H3,(H
    2,16,19);
    HWRGTOQGZGTNID-UHFFFAOYSA-N    		 Clc3c(c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N)
    N; CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1
    =O; CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C
    (N)=O    		 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
    39056 UXJ
    ZINC000036901516    		 1 C11 H12 F N3 InChI=1S/C11H12FN3/c1-8-9
    (7-14-15-8)6-13-11-5-3-2-
    4-10(11)12/h2-5,7,13H,6H2
    ,1H3,(H,14,15);
    PPJRDGIYQROBCH-UHFFFAOYSA-N    		 Cc1n[nH]cc1CNc2ccccc2F; Cc1c(c[nH]n1)CNc
    2ccccc2F; n2cc(CNc1ccccc1F)c(n2)C    		 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline
    39057 UXK
    CHEMBL5077723    		 1 C32 H43 N7 O InChI=1S/C32H43N7O/c1-31(
    2)10-14-37(15-11-31)23-27
    -8-9-28(22-33-27)39-18-19
    -40-32(24-39)12-16-38(17-
    13-32)30-20-29(35-25-36-3
    0)34-21-26-6-4-3-5-7-26/h
    3-9,20,22,25H,10-19,21,23
    -24H2,1-2H3,(H,34,35,36);
    RJEWLHZZXYDBNT-UHFFFAOYSA-N    		 CC1(CCN(CC1)Cc2ccc(cn2)N3CCOC4(C3)CCN(CC
    4)c5cc(ncn5)NCc6ccccc6)C; CC1(C)CCN(CC1)
    Cc2ccc(cn2)N3CCOC4(CCN(CC4)c5cc(NCc6cccc
    c6)ncn5)C3    		 6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(phenylmethyl)pyrimidin-4-amine
    39058 UXL 1 C20 H26 N6 O2 InChI=1S/C20H26N6O2/c1-2-
    25-18-17(19(27)23-20(25)2
    8)26(11-13-6-5-7-13)16(22
    -18)10-14-12-24-9-4-3-8-1
    5(24)21-14/h12-13H,2-11H2
    ,1H3,(H,23,27,28);
    XTQKTGYWGJOGNR-UHFFFAOYSA-N    		 CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc
    5n4)nc12; CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC
    4)CC5CCC5)C(=O)NC1=O    		 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
    39059 UXM 0 C22 H24 N6 O S InChI=1S/C22H24N6OS/c1-2-
    16-17(12-23)21(28-10-8-15
    (25)9-11-28)27-22(18(16)1
    3-24)30-19(20(26)29)14-6-
    4-3-5-7-14/h3-7,15,19H,2,
    8-11,25H2,1H3,(H2,26,29)/
    t19-/m1/s1;
    KNKHRZYILDZLRE-LJQANCHMSA-N    		 C(C(c1ccccc1)Sc3c(c(CC)c(c(N2CCC(CC2)N)n
    3)C#N)C#N)(N)=O; CCc1c(C#N)c(S[CH](C(N)=
    O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N; CCc1c(C
    #N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)
    CC3)c1C#N; CCc1c(c(nc(c1C#N)SC(c2ccccc2)
    C(=O)N)N3CCC(CC3)N)C#N; CCc1c(c(nc(c1C#N
    )S[C@H](c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N    		 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide
    39060 UXN 1 C13 H17 N O4 S InChI=1S/C13H17NO4S/c1-14
    (12-6-8-18-9-7-12)19(16,1
    7)13-4-2-11(10-15)3-5-13/
    h2-5,10,12H,6-9H2,1H3;
    AUXFBNNXAJNXJJ-UHFFFAOYSA-N    		 CN(C1CCOCC1)[S](=O)(=O)c2ccc(C=O)cc2; CN
    (C1CCOCC1)S(=O)(=O)c2ccc(cc2)C=O    		 4-methanoyl-N-methyl-N-(oxan-4-yl)benzenesulfonamide;
    4-methanoyl-~{N}-methyl-~{N}-(oxan-4-yl)benzenesulfonamide
    39061 UXP
    ZINC000169702556    		 8 C17 H22 N8 O InChI=1S/C17H22N8O/c26-9-
    11-3-1-2-6-25(11)17-20-15
    (12-8-18-24-16(12)21-17)1
    9-14-7-13(22-23-14)10-4-5
    -10/h7-8,10-11,26H,1-6,9H
    2,(H3,18,19,20,21,22,23,2
    4)/t11-/m1/s1;
    YKDFQYJWKSLGGG-LLVKDONJSA-N    		 c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4CCCCC4CO
    )C5CC5; c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4
    CCCC[C@@H]4CO)C5CC5; OC[CH]1CCCCN1c2nc(N
    c3cc([nH]n3)C4CC4)c5c[nH]nc5n2; OC[C@H]1
    CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5
    n2; C1CC1c2cc(nn2)Nc4nc(nc3c4cnn3)N5C(CO
    )CCCC5    		 [(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol
    39062 UXQ 0 C12 H15 Cl N2 O3 InChI=1S/C12H15ClN2O3/c13
    -6-11(16)15-7-9-3-1-8(2-4
    -9)5-10(14)12(17)18/h1-4,
    10H,5-7,14H2,(H,15,16)(H,
    17,18)/t10-/m0/s1;
    RWUOHIWHSADJQS-JTQLQIEISA-N    		 c1cc(ccc1CC(C(=O)O)N)CNC(=O)CCl; c1cc(cc
    c1C[C@@H](C(=O)O)N)CNC(=O)CCl; N[C@@H](C
    c1ccc(CNC(=O)CCl)cc1)C(O)=O; N[CH](Cc1cc
    c(CNC(=O)CCl)cc1)C(O)=O    		 (2S)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid
    39063 UXR
    ZINC000002008859    		 4 C3 H7 O5 P InChI=1S/C3H7O5P/c1-2(3(4
    )5)9(6,7)8/h2H,1H3,(H,4,5
    )(H2,6,7,8)/t2-/m0/s1;
    GUXRZQZCNOHHDO-REOHCLBHSA-N    		 C[CH](C(O)=O)[P](O)(O)=O; C[C@@H](C(O)=O
    )[P](O)(O)=O; CC(C(=O)O)P(=O)(O)O; C[C@@
    H](C(=O)O)P(=O)(O)O; O=C(O)C(C)P(=O)(O)O    		 (2S)-2-phosphonopropanoic acid
    39064 UXS
    ZINC000001694668    		 0 C5 H13 N O S InChI=1S/C5H13NOS/c1-8-3-
    2-5(6)4-7/h5,7H,2-4,6H2,1
    H3/t5-/m0/s1;
    MIQJGZAEWQQAPN-YFKPBYRVSA-N    		 CSCC[CH](N)CO; C(C(N)CCSC)O; CSCC[C@@H](
    CO)N; CSCCC(CO)N; CSCC[C@H](N)CO    		 (2S)-2-amino-4-(methylsulfanyl)butan-1-ol
    39065 UXT
    CHEMBL5087497    		 1 C33 H43 N7 O InChI=1S/C33H43N7O/c1-32(
    2)12-16-38(17-13-32)22-27
    -8-10-28(11-9-27)40-23-31
    (41)37-33(24-40)14-18-39(
    19-15-33)30-20-29(35-25-3
    6-30)34-21-26-6-4-3-5-7-2
    6/h3-11,20,25H,12-19,21-2
    4H2,1-2H3,(H,37,41)(H,34,
    35,36);
    SMOMNPRYHLVUTG-UHFFFAOYSA-N    		 CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN
    (CC4)c5cc(NCc6ccccc6)ncn5)C3; CC1(CCN(CC
    1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5cc
    (ncn5)NCc6ccccc6)C    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39066 UXU
    CHEMBL4639113    		 1 C14 H10 F4 O3 S2 InChI=1S/C14H10F4O3S2/c1-
    23(20,21)13-10-9(5-14(17,
    18)12(10)19)11(22-13)6-2-
    7(15)4-8(16)3-6/h2-4,12,1
    9H,5H2,1H3/t12-/m0/s1;
    UWHUYKGCGHNLEP-LBPRGKRZSA-N    		 C[S](=O)(=O)c1sc(c2CC(F)(F)[CH](O)c12)c3
    cc(F)cc(F)c3; C[S](=O)(=O)c1sc(c2CC(F)(F
    )[C@@H](O)c12)c3cc(F)cc(F)c3; CS(=O)(=O)
    c1c2c(c(s1)c3cc(cc(c3)F)F)CC(C2O)(F)F; C
    S(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC([C
    @H]2O)(F)F    		 (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol
    39067 UXW
    CHEMBL5082067    		 1 C32 H42 N8 O InChI=1S/C32H42N8O/c1-31(
    2)10-14-38(15-11-31)21-26
    -8-9-27(20-33-26)40-22-30
    (41)37-32(23-40)12-16-39(
    17-13-32)29-18-28(35-24-3
    6-29)34-19-25-6-4-3-5-7-2
    5/h3-9,18,20,24H,10-17,19
    ,21-23H2,1-2H3,(H,37,41)(
    H,34,35,36);
    LSPKIAXMFJWAHQ-UHFFFAOYSA-N    		 CC1(C)CCN(CC1)Cc2ccc(cn2)N3CC(=O)NC4(CCN
    (CC4)c5cc(NCc6ccccc6)ncn5)C3; CC1(CCN(CC
    1)Cc2ccc(cn2)N3CC(=O)NC4(C3)CCN(CC4)c5cc
    (ncn5)NCc6ccccc6)C    		 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39068 UXY
    ZINC000005113470    		 0 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-2-1
    -4(9)3-5(8)6(10)11/h4-5,9
    H,1-3,7-8H2,(H,10,11)/t4-
    ,5+/m1/s1;
    ASYBZHICIMVQII-UHNVWZDZSA-N    		 C(CN)[C@H](C[C@@H](C(=O)O)N)O; NC(C(O)=O
    )CC(CCN)O; NCC[CH](O)C[CH](N)C(O)=O; NCC
    [C@@H](O)C[C@H](N)C(O)=O; C(CN)C(CC(C(=O
    )O)N)O    		 (4R)-4-hydroxy-L-lysine
    39069 UXZ
    CHEMBL5084812    		 1 C27 H39 N7 O InChI=1S/C27H39N7O/c1-26(
    2)8-12-32(13-9-26)17-21-4
    -6-22(7-5-21)34-18-25(35)
    31-27(19-34)10-14-33(15-1
    1-27)24-16-23(28-3)29-20-
    30-24/h4-7,16,20H,8-15,17
    -19H2,1-3H3,(H,31,35)(H,2
    8,29,30);
    JNZJZYBWYKPHFG-UHFFFAOYSA-N    		 CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CC
    N(CC4)c5cc(ncn5)NC)C; CNc1cc(ncn1)N2CCC3
    (CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)c
    c4    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39070 UY0 1 C27 H35 Cl N6 O3 S InChI=1S/C27H35ClN6O3S/c1
    -19-18-29-26(31-20-7-10-2
    2(11-8-20)37-16-15-34-13-
    5-6-14-34)32-25(19)30-21-
    9-12-23(28)24(17-21)33-38
    (35,36)27(2,3)4/h7-12,17-
    18,33H,5-6,13-16H2,1-4H3,
    (H2,29,30,31,32);
    NXXALGDHLYKANS-UHFFFAOYSA-N    		 Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(C
    l)c(N[S](=O)(=O)C(C)(C)C)c4; Cc1cnc(nc1N
    c2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(
    cc3)OCCN4CCCC4; CC(C)(C)S(=O)(=O)Nc1cc(c
    cc1Cl)Nc1nc(ncc1C)Nc1ccc(OCCN2CCCC2)cc1    		 N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
    39071 UY1 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    9-8-6(13)5(3-20-22(16,17)
    18)21-7(8)4-2-11-10(15)12
    -9(4)14/h2,5-8,13H,3H2,1H
    3,(H2,16,17,18)(H2,11,12,
    14,15)/t5-,6-,7+,8-/m1/s1;
    VLDJGRCZRDFORR-OOJXKGFFSA-N    		 CO[C@@H]1[C@@H]([C@H](O[C@H]1C2=CNC(=O)N
    C2=O)COP(=O)(O)O)O; CO[CH]1[CH](O)[CH](C
    O[P](O)(O)=O)O[CH]1C2=CNC(=O)NC2=O; CO[C
    @@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]
    1C2=CNC(=O)NC2=O; COC1C(C(OC1C2=CNC(=O)N
    C2=O)COP(=O)(O)O)O; C1(C(OC)C(O)C(O1)COP
    (=O)(O)O)C2C(=O)NC(N=C2)=O    		 2'-O-methylpseudouridine-5'-monophosphate
    39072 UY2
    CHEMBL5083959    		 1 C26 H37 N7 O InChI=1S/C26H37N7O/c1-25(
    2)8-12-31(13-9-25)17-20-4
    -6-21(7-5-20)33-18-26(30-
    24(33)34)10-14-32(15-11-2
    6)23-16-22(27-3)28-19-29-
    23/h4-7,16,19H,8-15,17-18
    H2,1-3H3,(H,30,34)(H,27,2
    8,29);
    JSLLBTAATPZHSC-UHFFFAOYSA-N    		 CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(
    CN5CCC(C)(C)CC5)cc4; CC1(CCN(CC1)Cc2ccc(
    cc2)N3CC4(CCN(CC4)c5cc(ncn5)NC)NC3=O)C    		 3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
    39073 UY3 1 C15 H12 F4 O3 S2 InChI=1S/C15H12F4O3S2/c1-
    24(21,22)14-11-10(2-3-15(
    18,19)13(11)20)12(23-14)7
    -4-8(16)6-9(17)5-7/h4-6,1
    3,20H,2-3H2,1H3/t13-/m0/s
    1;
    SSIWQCYLGHKCQZ-ZDUSSCGKSA-N    		 CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CCC(
    [C@H]2O)(F)F; C[S](=O)(=O)c1sc(c2CCC(F)(
    F)[C@@H](O)c12)c3cc(F)cc(F)c3; C[S](=O)(
    =O)c1sc(c2CCC(F)(F)[CH](O)c12)c3cc(F)cc(
    F)c3; CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)
    F)CCC(C2O)(F)F    		 (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol
    39074 UY4 0 C15 H21 N6 O11 P InChI=1S/C15H21N6O11P/c1-
    5(22)7(14(25)26)19-15(27)
    20-11-8-12(17-3-16-11)21(
    4-18-8)13-10(24)9(23)6(32
    -13)2-31-33(28,29)30/h3-7
    ,9-10,13,22-24H,2H2,1H3,(
    H,25,26)(H2,28,29,30)(H2,
    16,17,19,20,27)/t5-,6+,7-
    ,9+,10+,13+/m0/s1;
    BHFCEFYJTLMMEQ-SDZKHPBCSA-N    		 CC(C(C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)O)O)O; C[CH](O)[CH](N
    C(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]3O)C(O)=O; C[C@H](O)[C@
    H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O; c2
    3n(C1OC(C(C1O)O)COP(O)(=O)O)cnc2c(ncn3)N
    C(NC(C(=O)O)C(C)O)=O; C[C@@H]([C@@H](C(=
    O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O    		 (2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid
    39075 UY5
    CHEMBL5083998    		 1 C29 H43 N7 O InChI=1S/C29H43N7O/c1-22(
    2)32-25-17-26(31-21-30-25
    )35-15-11-29(12-16-35)20-
    36(19-27(37)33-29)24-7-5-
    23(6-8-24)18-34-13-9-28(3
    ,4)10-14-34/h5-8,17,21-22
    H,9-16,18-20H2,1-4H3,(H,3
    3,37)(H,30,31,32);
    HJOBOVGEKZTYKP-UHFFFAOYSA-N    		 CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c
    4ccc(CN5CCC(C)(C)CC5)cc4; CC(C)Nc1cc(ncn
    1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(cc4)CN5CC
    C(CC5)(C)C    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39076 UY7
    ZINC000000895457    		 9 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-4
    (5(8)9)6-2-3/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4+/m0/s1;
    PMMYEEVYMWASQN-IUYQGCFVSA-N    		 C1C(O)CNC1C(O)=O; C1C(CNC1C(=O)O)O; O[CH
    ]1CN[CH](C1)C(O)=O; C1[C@@H](CN[C@H]1C(=
    O)O)O; O[C@@H]1CN[C@H](C1)C(O)=O    		 (4S)-4-hydroxy-D-proline
    39077 UY9 1 C31 H28 F3 N7 O2 InChI=1S/C31H28F3N7O2/c1-
    4-18-11-23-26(5-7-37-27(2
    3)24(12-18)29(42)35-2)41-
    9-6-20-21(25-16-39(3)38-2
    8(25)31(32,33)34)13-19(14
    -22(20)30(41)43)15-40-10-
    8-36-17-40/h5,7-8,10-14,1
    6-17H,4,6,9,15H2,1-3H3,(H
    ,35,42);
    SHGMSJNVTCKQHS-UHFFFAOYSA-N    		 CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc
    5)cc4c6cn(C)nc6C(F)(F)F)C3=O)c2c1; FC(F)
    (F)c1nn(C)cc1c1cc(Cn2ccnc2)cc2C(=O)N(CCc
    12)c1ccnc2c1cc(CC)cc2C(=O)NC; CCc1cc2c(c
    cnc2c(c1)C(=O)NC)N3CCc4c(cc(cc4C3=O)Cn5c
    cnc5)c6cn(nc6C(F)(F)F)C    		 6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide
    39078 UYA
    CHEMBL1229563
    ZINC000000895455    		 3 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-4
    (5(8)9)6-2-3/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4-/m1/s1;
    PMMYEEVYMWASQN-QWWZWVQMSA-N    		 C1C(CNC1C(=O)O)O; O[CH]1CN[CH](C1)C(O)=O
    ; N1CC(CC1C(O)=O)O; C1[C@H](CN[C@H]1C(=O
    )O)O; O[C@H]1CN[C@H](C1)C(O)=O    		 (4R)-4-hydroxy-D-proline
    39079 UYC
    ZINC000064622185    		 1 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7,13-15,19,34H,8-12H2
    ,1-6H3,(H,36,43)(H,37,42)
    (H,38,39)(H,40,41)/b20-7-
    ,26-13-,27-14-,29-15-/t19
    -/m1/s1;
    XAVVMXGLKJSJDU-NSNBCYBJSA-N    		 CCC1=C(C(=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)
    C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)CCC(=O)
    O)C)NC1=O)C; CCC1=C(C)C(NC1=O)=Cc2[nH]c(
    C=C3N=C(C=C4NC(=O)[CH](C)C4=CC)C(=C3CCC(
    O)=O)C)c(CCC(O)=O)c2C; CCC1=C(/C(=C/c2c(
    c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=CC
    )[C@H](C(=O)N4)C)C)CCC(=O)O)CCC(=O)O)C)/
    NC1=O)C; CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C
    =C3/N=C(\C=C\4NC(=O)[C@H](C)C\4=C/C)C(=C
    3CCC(O)=O)C)c(CCC(O)=O)c2C    		 3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    39080 UYD
    ZINC000169702567    		 8 C21 H26 N8 O InChI=1S/C21H26N8O/c1-21(
    2,3)16-10-17(28-29(16)4)2
    4-18-14-11-22-27-19(14)26
    -20(25-18)23-15(12-30)13-
    8-6-5-7-9-13/h5-11,15,30H
    ,12H2,1-4H3,(H3,22,23,24,
    25,26,27,28)/t15-/m0/s1;
    MOLGZLFXZJMRCB-HNNXBMFYSA-N    		 Cn1nc(Nc2nc(N[CH](CO)c3ccccc3)nc4[nH]ncc
    24)cc1C(C)(C)C; CC(C)(C)c1cc(nn1C)Nc2c3c
    n[nH]c3nc(n2)N[C@@H](CO)c4ccccc4; C(Nc3n
    c(Nc1nn(C)c(c1)C(C)(C)C)c2c(nnc2)n3)(CO)
    c4ccccc4; CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c
    3nc(n2)NC(CO)c4ccccc4; Cn1nc(Nc2nc(N[C@@
    H](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C    		 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
    39081 UYF 1 C14 H18 F2 O4 S2 InChI=1S/C14H18F2O4S2/c1-
    22(18,19)13-10-9(7-14(15,
    16)11(10)17)12(21-13)20-8
    -5-3-2-4-6-8/h8,11,17H,2-
    7H2,1H3/t11-/m0/s1;
    VVRLYNNVBDMZCH-NSHDSACASA-N    		 CS(=O)(=O)c1c2c(c(s1)OC3CCCCC3)CC(C2O)(F
    )F; CS(=O)(=O)c1c2c(c(s1)OC3CCCCC3)CC([C
    @H]2O)(F)F; C[S](=O)(=O)c1sc(OC2CCCCC2)c
    3CC(F)(F)[CH](O)c13; C[S](=O)(=O)c1sc(OC
    2CCCCC2)c3CC(F)(F)[C@@H](O)c13    		 (4~{S})-1-cyclohexyloxy-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol
    39082 UYG
    ZINC000001698124    		 2 C16 H19 N3 O2 InChI=1S/C16H19N3O2/c1-9(
    2)14-16(21)18-13(15(20)19
    -14)7-10-8-17-12-6-4-3-5-
    11(10)12/h3-6,8-9,13-14,1
    7H,7H2,1-2H3,(H,18,21)(H,
    19,20)/t13-,14-/m0/s1;
    WNWCQIPRIITCPM-KBPBESRZSA-N    		 c2cccc3c(CC1C(NC(C(=O)N1)C(C)C)=O)cnc23;
    CC(C)C1C(=O)NC(C(=O)N1)Cc2c[nH]c3c2cccc
    3; CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[n
    H]c3c2cccc3; CC(C)[CH]1NC(=O)[CH](Cc2c[n
    H]c3ccccc23)NC1=O; CC(C)[C@@H]1NC(=O)[C@
    H](Cc2c[nH]c3ccccc23)NC1=O    		 (3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
    39083 UYH
    ZINC000095612921    		 5 C45 H86 O10 InChI=1S/C45H86O10/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-40(47)52-
    36-38(37-53-45-44(51)43(5
    0)42(49)39(35-46)55-45)54
    -41(48)34-32-30-28-26-24-
    22-20-18-16-14-12-10-8-6-
    4-2/h38-39,42-46,49-51H,3
    -37H2,1-2H3/t38-,39-,42-,
    43+,44-,45-/m1/s1;
    DCLTVZLYPPIIID-KTXJEQRFSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1
    )CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H](
    [C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCC
    CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC
    [CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1
    O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@
    H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC
    CCCC    		 [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate
    39084 UYK
    CHEMBL4878439
    ZINC000149938083    		 1 C25 H30 N4 O4 InChI=1S/C25H30N4O4/c1-14
    (13-30-4)29-24-18-11-22(3
    1-5)19(23-15(2)28-33-16(2
    3)3)10-20(18)26-12-21(24)
    27-25(29)17-6-8-32-9-7-17
    /h10-12,14,17H,6-9,13H2,1
    -5H3/t14-/m1/s1;
    HYPXHDJBILNWLI-CQSZACIVSA-N    		 COC[C@@H](C)n1c(nc2cnc3cc(c(OC)cc3c12)c4
    c(C)onc4C)C5CCOCC5; Cc1c(c(on1)C)c2cc3c(
    cc2OC)c4c(cn3)nc(n4C(C)COC)C5CCOCC5; COC
    [CH](C)n1c(nc2cnc3cc(c(OC)cc3c12)c4c(C)o
    nc4C)C5CCOCC5; Cc1c(c(on1)C)c2cc3c(cc2OC
    )c4c(cn3)nc(n4[C@H](C)COC)C5CCOCC5    		 (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole;
    4-[8-methoxy-1-[(2~{R})-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;
    4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
    39085 UYL 1 C8 H12 N2 O InChI=1S/C8H12N2O/c11-7-4
    -8(6-10-7)2-1-3-9-5-8/h6,
    9H,1-5H2/t8-/m1/s1;
    JXAZNKVKSBLOCY-MRVPVSSYSA-N    		 O=C1C[C]2(CCCNC2)C=N1; O=C1C[C@@]2(CCCNC
    2)C=N1; C1C[C@@]2(CC(=O)N=C2)CNC1; C1CC2
    (CC(=O)N=C2)CNC1; O=C1N=CC2(C1)CCCNC2    		 (5R)-2,7-diazaspiro[4.5]dec-1-en-3-one
    39086 UYM
    CHEMBL191011
    ZINC000004073922    		 2 C22 H20 N4 O2 InChI=1S/C22H20N4O2/c27-2
    1-19(9-13-11-23-17-7-3-1-
    5-15(13)17)25-22(28)20(26
    -21)10-14-12-24-18-8-4-2-
    6-16(14)18/h1-8,11-12,19-
    20,23-24H,9-10H2,(H,25,28
    )(H,26,27)/t19-,20-/m0/s1;
    DNHODRZUCGXYKU-PMACEKPBSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C
    (=O)N3)Cc4c[nH]c5c4cccc5; n4cc(CC3C(NC(C
    c2c1c(cccc1)nc2)C(=O)N3)=O)c5c4cccc5; c1
    ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4
    c[nH]c5c4cccc5; O=C1N[C@@H](Cc2c[nH]c3cc
    ccc23)C(=O)N[C@H]1Cc4c[nH]c5ccccc45; O=C
    1N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH]1Cc4c
    [nH]c5ccccc45    		 (3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
    39087 UYN 1 C12 H21 N9 InChI=1S/C12H19N9/c1-6(18
    -20-11(14)15)8-3-9(5-10(1
    3)4-8)7(2)19-21-12(16)17/
    h3-5H,13H2,1-2H3,(H4,14,1
    5,20)(H4,16,17,21)/p+2/b1
    8-6+,19-7+;
    OJEQEZWXYYTFQK-JRGWAENISA-P    		 CC(=NNC(=[NH2+])N)c1cc(cc(c1)N)C(=NNC(=[
    NH2+])N)C; C/C(=N\NC(=[NH2+])N)/c1cc(cc(
    c1)/C(=N/NC(=[NH2+])N)/C)N; CC(=NNC(N)=[
    NH2+])c1cc(N)cc(c1)C(C)=NNC(N)=[NH2+]; C
    C(=N\NC(N)=[NH2+])/c1cc(N)cc(c1)\C(C)=N\
    NC(N)=[NH2+]    		 [[(2E)-2-[1-[3-[(E)-N-[[azaniumylidene(azanyl)methyl]amino]-C-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium;
    BEV241
    39088 UYO 1 C27 H43 N O4 InChI=1S/C27H43NO4/c1-18(
    8-6-14-26(3,4)28(31)32)23
    -12-13-24-20(9-7-15-27(23
    ,24)5)10-11-21-16-22(29)1
    7-25(30)19(21)2/h10-11,18
    ,22-25,29-30H,2,6-9,12-17
    H2,1,3-5H3/b20-10+,21-11-
    /t18-,22-,23-,24+,25+,27-
    /m1/s1;
    SSROHWHVGDBOBJ-NKMMMXOESA-N    		 C[C@H](CCCC(C)(C)[N](=O)=O)[C@H]1CC[C@H]
    2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](
    O)C\3=C; C[CH](CCCC(C)(C)[N](=O)=O)[CH]1
    CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O
    )C3=C; CC(CCCC(C)(C)N(=O)=O)C1CCC2C1(CCC
    C2=CC=C3CC(CC(C3=C)O)O)C; C[C@H](CCCC(C)
    (C)N(=O)=O)[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    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;
    25-nitro derivative of 1,25D3
    39089 UYQ 6 C10 H16 N8 InChI=1S/C10H14N8/c11-9(1
    2)17-15-5-7-1-2-8(4-3-7)6
    -16-18-10(13)14/h1-6H,(H4
    ,11,12,17)(H4,13,14,18)/p
    +2/b15-5+,16-6+;
    DJQYBCUFGZTQSR-IAGONARPSA-P    		 c1c(ccc(c1)/C=N/NC(=[NH2+])N)/C=N/NC(=[N
    H2+])N; c1cc(ccc1C=NNC(=[NH2+])N)C=NNC(=
    [NH2+])N; NC(=[NH2+])NN=Cc1ccc(cc1)C=NNC
    (N)=[NH2+]; NC(=[NH2+])N\N=C\c1ccc(cc1)\
    C=N\NC(N)=[NH2+]    		 [[(2E)-2-[[4-[(E)-[[azaniumylidene(azanyl)methyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]-azanyl-methylidene]azanium
    39090 UYR
    ZINC000005949525    		 1 C8 H6 N2 O S InChI=1S/C8H6N2OS/c9-4-7(
    8(10)11)3-6-1-2-12-5-6/h1
    -3,5H,(H2,10,11)/b7-3+;
    ZXICRUZKUISQPW-XVNBXDOJSA-N    		 NC(=O)C(=Cc1cscc1)C#N; c1cscc1C=C(C#N)C(
    =O)N; c1cscc1/C=C(\C#N)/C(=O)N; NC(=O)/C
    (=C/c1cscc1)C#N; O=C(N)C(=C/c1ccsc1)/C#N    		 (2E)-2-cyano-3-(thiophen-3-yl)prop-2-enamide
    39091 UYS
    CHEMBL5276282    		 0 C16 H17 N7 O InChI=1S/C16H17N7O/c1-23(
    2)14-11(9-8-10-6-4-3-5-7-
    10)20-12(13(17)21-14)15(2
    4)22-16(18)19/h3-7H,1-2H3
    ,(H2,17,21)(H4,18,19,22,2
    4);
    RQKKLGFFJIDEHC-UHFFFAOYSA-N    		 c1(c(N(C)C)nc(N)c(n1)C(\N=C(/N)N)=O)C#Cc
    2ccccc2; CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(
    =O)N=C(N)N; CN(C)c1c(nc(c(n1)N)C(=O)N=C(
    N)N)C#Cc2ccccc2    		 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
    39092 UYT 3 C9 H13 N4 InChI=1S/C9H12N4/c1-7(12-
    13-9(10)11)8-5-3-2-4-6-8/
    h2-6H,1H3,(H4,10,11,13)/p
    +1/b12-7+;
    MRKZNCISKCWGLP-KPKJPENVSA-O    		 CC(=NNC(=[NH2+])N)c1ccccc1; C/C(=N\NC(=[
    NH2+])N)/c1ccccc1; CC(=NNC(N)=[NH2+])c1c
    cccc1; C\C(=N/NC(N)=[NH2+])c1ccccc1    		 [azanyl-[(2E)-2-(1-phenylethylidene)hydrazinyl]methylidene]azanium;
    Diaminomethylidene-[(Z)-1-phenylethylideneamino]azanium;
    7377553
    39093 UYU 1 C27 H45 N O2 InChI=1S/C27H45NO2/c1-18(
    8-6-14-26(3,4)28)23-12-13
    -24-20(9-7-15-27(23,24)5)
    10-11-21-16-22(29)17-25(3
    0)19(21)2/h10-11,18,22-25
    ,29-30H,2,6-9,12-17,28H2,
    1,3-5H3/b20-10+,21-11-/t1
    8-,22-,23-,24+,25+,27-/m1
    /s1;
    HGOIEBJZJNYVQW-NKMMMXOESA-N    		 CC(CCCC(C)(C)N)C1CCC2C1(CCCC2=CC=C3CC(CC
    (C3=C)O)O)C; C[C@H](CCCC(C)(C)N)[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; C[C@H](CCCC(C)(C)N)[C@H
    ]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](
    O)C[C@H](O)C\3=C; C[CH](CCCC(C)(C)N)[CH]
    1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](
    O)C3=C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    39094 UYW 1 C15 H16 Cl N4 O InChI=1S/C15H15ClN4O/c16-
    13-7-5-11(6-8-13)10-21-14
    -4-2-1-3-12(14)9-19-20-15
    (17)18/h1-9H,10H2,(H4,17,
    18,20)/p+1/b19-9+;
    QLZIJPLTRJOVDN-DJKKODMXSA-O    		 c1ccc(c(c1)/C=N/NC(=[NH2+])N)OCc2ccc(cc2
    )Cl; NC(=[NH2+])NN=Cc1ccccc1OCc2ccc(Cl)c
    c2; c1ccc(c(c1)C=NNC(=[NH2+])N)OCc2ccc(c
    c2)Cl; NC(=[NH2+])N/N=C/c1ccccc1OCc2ccc(
    Cl)cc2    		 [azanyl-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]methylidene]azanium
    39095 UYX
    CHEMBL51
    DB12465
    ZINC000000537877    		 1 C22 H22 F N3 O3 InChI=1S/C22H22FN3O3/c23-
    17-7-5-15(6-8-17)20(27)16
    -9-11-25(12-10-16)13-14-2
    6-21(28)18-3-1-2-4-19(18)
    24-22(26)29/h1-8,16H,9-14
    H2,(H,24,29);
    FPCCSQOGAWCVBH-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N(C(=O)N2)CCN3CCC(CC3)C(
    =O)c4ccc(cc4)F; Fc1ccc(cc1)C(=O)C2CCN(CC
    2)CCN3C(=O)Nc4ccccc4C3=O    		 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione
    39096 UYY
    CHEMBL2436421
    ZINC000000410136    		 3 C8 H9 N O2 InChI=1S/C8H9NO2/c1-11-7-
    5-3-2-4-6(7)8(9)10/h2-5H,
    1H3,(H2,9,10);
    MNWSGMTUGXNYHJ-UHFFFAOYSA-N    		 COc1ccccc1C(=O)N; COc1ccccc1C(N)=O 2-methoxybenzamide
    39097 UYZ
    CHEMBL5084119    		 1 C28 H37 N7 O InChI=1S/C28H37N7O/c1-27(
    2)8-13-33(14-9-27)17-21-3
    -5-22(6-4-21)35-18-24(36)
    32-28(19-35)10-15-34(16-1
    1-28)26-23-7-12-29-25(23)
    30-20-31-26/h3-7,12,20H,8
    -11,13-19H2,1-2H3,(H,32,3
    6)(H,29,30,31);
    BJJFIFKPWWSNGM-UHFFFAOYSA-N    		 CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN
    (CC4)c5ncnc6[nH]ccc56)C3; CC1(CCN(CC1)Cc
    2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5c6cc[n
    H]c6ncn5)C    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one;
    4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
    39098 UZ0
    ZINC000006091560    		 3 C9 H11 N5 O5 InChI=1S/C9H11N5O5/c10-13
    -12-6-7(17)4(3-15)19-8(6)
    14-2-1-5(16)11-9(14)18/h1
    -2,4,6-8,15,17H,3H2,(H,11
    ,16,18)/t4-,6-,7-,8-/m1/s
    1;
    MRUKYOQQKHNMFI-XVFCMESISA-N    		 OC[C@H]1O[C@H]([C@H](N=[N+]=[N-])[C@@H]1
    O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(
    C(C(O2)CO)O)N=[N+]=[N-]; C1=CN(C(=O)NC1=
    O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)N=[N
    +]=[N-]; OC[CH]1O[CH]([CH](N=[N+]=[N-])[
    CH]1O)N2C=CC(=O)NC2=O; N1(C=CC(NC1=O)=O)
    C2OC(C(C2N=[N+]=[N-])O)CO    		 2'-azido-2'-deoxyuridine
    39099 UZ1
    ZINC000008437671    		 0 C3 H7 N InChI=1S/C3H7N/c4-3-1-2-3
    /h3H,1-2,4H2;
    HTJDQJBWANPRPF-UHFFFAOYSA-N    		 NC1CC1; C1CC1N cyclopropanamine
    39100 UZ2
    CHEMBL5081806    		 1 C28 H41 N7 O InChI=1S/C28H41N7O/c1-27(
    2)9-13-33(14-10-27)18-22-
    5-7-23(8-6-22)35-19-26(36
    )32(4)28(20-35)11-15-34(1
    6-12-28)25-17-24(29-3)30-
    21-31-25/h5-8,17,21H,9-16
    ,18-20H2,1-4H3,(H,29,30,3
    1);
    QIXCWPPRGHCUNI-UHFFFAOYSA-N    		 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4cc
    c(CN5CCC(C)(C)CC5)cc4; CC1(CCN(CC1)Cc2cc
    c(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)
    NC)C)C    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39101 UZ3 2 C15 H13 Cl2 N3 O3 InChI=1S/C15H13Cl2N3O3/c1
    -23-11-2-3-12(14(18)21)13
    (7-11)20-15(22)19-10-5-8(
    16)4-9(17)6-10/h2-7H,1H3,
    (H2,18,21)(H2,19,20,22);
    LGINOCHKOLUZAO-UHFFFAOYSA-N    		 COc1ccc(c(c1)NC(=O)Nc2cc(cc(c2)Cl)Cl)C(=
    O)N; COc1ccc(C(N)=O)c(NC(=O)Nc2cc(Cl)cc(
    Cl)c2)c1    		 2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]-4-methoxy-benzamide
    39102 UZ4 0 C8 H14 N2 O4 InChI=1S/C8H14N2O4/c9-5(6
    (11)8(13)14)3-4-1-2-10-7(
    4)12/h4-6,11H,1-3,9H2,(H,
    10,12)(H,13,14)/t4-,5-,6+
    /m0/s1;
    YERLKFCTXVNUDF-HCWXCVPCSA-N    		 C1CNC(=O)[C@@H]1C[C@@H]([C@H](C(=O)O)O)N
    ; N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(O)=
    O; N[CH](C[CH]1CCNC1=O)[CH](O)C(O)=O; NC
    (C(O)C(O)=O)CC1CCNC1=O; C1CNC(=O)C1CC(C(
    C(=O)O)O)N    		 (2R,3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanoic acid
    39103 UZ5
    CHEMBL5077332    		 1 C27 H37 F2 N7 O InChI=1S/C27H37F2N7O/c1-2
    6(2)4-8-34(9-5-26)15-19-1
    2-21(29)22(13-20(19)28)36
    -16-25(37)33-27(17-36)6-1
    0-35(11-7-27)24-14-23(30-
    3)31-18-32-24/h12-14,18H,
    4-11,15-17H2,1-3H3,(H,33,
    37)(H,30,31,32);
    GYWOVBUGFWWSJR-UHFFFAOYSA-N    		 CC1(CCN(CC1)Cc2cc(c(cc2F)N3CC(=O)NC4(C3)
    CCN(CC4)c5cc(ncn5)NC)F)C; CNc1cc(ncn1)N2
    CCC3(CC2)CN(CC(=O)N3)c4cc(F)c(CN5CCC(C)(
    C)CC5)cc4F    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39104 UZ7
    ZINC000005555526    		 0 C7 H6 O3 InChI=1S/C7H6O3/c8-7(9)10
    -6-4-2-1-3-5-6/h1-5H,(H,8
    ,9);
    QIIPQYDSKRYMFG-UHFFFAOYSA-N    		 c1cc(ccc1)OC(O)=O; OC(=O)Oc1ccccc1; c1cc
    c(cc1)OC(=O)O    		 phenyl hydrogen carbonate
    39105 UZ8 6 C11 H14 N2 O S InChI=1S/C11H14N2OS/c1-15
    -10-9(5-4-6-12-10)11(14)1
    3-7-2-3-8-13/h4-6H,2-3,7-
    8H2,1H3;
    NVMKKNCLFDOZEG-UHFFFAOYSA-N    		 O=C(c1cccnc1SC)N1CCCC1; CSc1c(cccn1)C(=O
    )N2CCCC2; CSc1ncccc1C(=O)N2CCCC2    		 [2-(methylsulfanyl)pyridin-3-yl](pyrrolidin-1-yl)methanone
    39106 UZ9
    ZINC000058649982    		 0 C30 H50 N2 O4 InChI=1S/C30H50N2O4/c1-19
    (7-12-27(34)32-17-5-4-6-2
    6(31)28(35)36)23-10-11-24
    -22-9-8-20-18-21(33)13-15
    -29(20,2)25(22)14-16-30(2
    3,24)3/h19-20,22-26H,4-18
    ,31H2,1-3H3,(H,32,34)(H,3
    5,36)/t19-,20-,22+,23-,24
    +,25+,26+,29+,30-/m1/s1;
    NZNFUUCLWNSFAF-HLKVRRRCSA-N    		 C[CH](CCC(=O)NCCCC[CH](N)C(O)=O)[CH]1CC[
    CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C
    ]12C; C[C@H](CCC(=O)NCCCC[C@@H](C(=O)O)N
    )[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[
    C@H]4[C@@]3(CCC(=O)C4)C)C; C[C@H](CCC(=O
    )NCCCC[C@H](N)C(O)=O)[C@H]1CC[C@H]2[C@@H
    ]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]1
    2C; O=C(O)C(N)CCCCNC(=O)CCC(C1CCC2C1(C)C
    CC4C2CCC3CC(=O)CCC34C)C; CC(CCC(=O)NCCCC
    C(C(=O)O)N)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)
    C4)C)C    		 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL}AMINO)HEXANOIC ACID
    39107 UZA 0 C10 H19 N O2 InChI=1S/C10H19NO2/c1-3-4
    -5-6-7-8-10(2,11)9(12)13/
    h4-5H,3,6-8,11H2,1-2H3,(H
    ,12,13)/b5-4+/t10-/m0/s1;
    FTUDBYYFEJZDPE-YEZKRMTDSA-N    		 CC/C=C/CCC[C@@](C)(C(=O)O)N; CCC=CCCC[C]
    (C)(N)C(O)=O; NC(C(=O)O)(C)CCC\C=C\CC; C
    CC=CCCCC(C)(C(=O)O)N; CC\C=C\CCC[C@](C)(
    N)C(O)=O    		 (2S,6E)-2-amino-2-methylnon-6-enoic acid
    39108 UZB
    CHEMBL5076974    		 1 C28 H36 Cl N7 O InChI=1S/C28H36ClN7O/c1-2
    7(2)8-13-34(14-9-27)17-20
    -3-5-21(6-4-20)36-18-23(3
    7)33-28(19-36)10-15-35(16
    -11-28)25-22-7-12-30-24(2
    2)31-26(29)32-25/h3-7,12H
    ,8-11,13-19H2,1-2H3,(H,33
    ,37)(H,30,31,32);
    QFCRIUPWCMVQHW-UHFFFAOYSA-N    		 CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CC
    N(CC4)c5c6cc[nH]c6nc(n5)Cl)C; CC1(C)CCN(
    CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5nc(
    Cl)nc6[nH]ccc56)C3    		 9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39109 UZC 1 C4 B18 Fe InChI=1S/2C2B9.Fe/c1-2-4-
    5-3(1)7(1)6(1,2)8(2,4)10(
    4,5)9(3,5,7)11(6,7,8)10;3
    -4-1-2-5(3)7-6(3,4)10(1,4
    )8(7)9(1,2,10)11(2,5,7)8;
    /q-3;-2;+5;
    WLMSHMZRXWOHCU-UHFFFAOYSA-N    		 B12[B+]34[B-]56[B]78[B]39%10[C]%11%12[C]
    %13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%
    16([B]24%10%12)[B]%17%18%19[C]%20%21[C]%
    22%23[B]%20%24%25[B]%17%21%26[B]%24%27%2
    8[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]
    %15%19%30[B]%16%23%29%31; B12[B+]34[B-]5
    6[B]78[B]39%10[C@@]%11%12[C@@]%13%14[B]1
    5([B]67%13[B]89%11%14)[Fe]%15%16([B]24%1
    0%12)[B]%17%18%19[C@@]%20%21[C@@]%22%23[
    B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%2
    2%25%29[B]%27%30%31[B]%18%26%28[B]%15%19
    %30[B]%16%23%29%31; B123B45B67B189B212B3
    3B44%10B565[Fe]78678%11%12(C911B234C%105
    16)B123B745B116B227B833B228B711B644B121C
    %1145C%12813    		 3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)
    39110 UZD 4 C15 H29 N O7 InChI=1S/C15H29NO7/c1-3-4
    -5-6-7-8-16-15(20)22-9-10
    -11(17)12(18)13(19)14(21-
    2)23-10/h10-14,17-19H,3-9
    H2,1-2H3,(H,16,20)/t10-,1
    1-,12-,13+,14-/m0/s1;
    XPIVOYOQXKNYHA-YHQUGGNUSA-N    		 CCCCCCCNC(=O)OC[C@@H]1O[C@H](OC)[C@H](O)
    [C@@H](O)[C@H]1O; CCCCCCCNC(=O)OC[CH]1O[
    CH](OC)[CH](O)[CH](O)[CH]1O; O=C(OCC1OC(
    C(C(C1O)O)O)OC)NCCCCCCC; CCCCCCCNC(=O)OC
    [C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC)O)
    O)O; CCCCCCCNC(=O)OCC1C(C(C(C(O1)OC)O)O)
    O    		 methyl 6-O-(heptylcarbamoyl)-beta-L-altropyranoside
    39111 UZE
    CHEMBL5092743    		 1 C27 H38 F N7 O InChI=1S/C27H38FN7O/c1-26
    (2)6-10-33(11-7-26)16-20-
    4-5-22(21(28)14-20)35-17-
    25(36)32-27(18-35)8-12-34
    (13-9-27)24-15-23(29-3)30
    -19-31-24/h4-5,14-15,19H,
    6-13,16-18H2,1-3H3,(H,32,
    36)(H,29,30,31);
    JFMKIJDUIQGGII-UHFFFAOYSA-N    		 CC1(CCN(CC1)Cc2ccc(c(c2)F)N3CC(=O)NC4(C3
    )CCN(CC4)c5cc(ncn5)NC)C; CNc1cc(ncn1)N2C
    CC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC
    5)cc4F    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39112 UZF 1 C16 H15 N O S InChI=1S/C16H15NOS/c18-16
    (11-19)17-14-7-3-1-5-12(1
    4)9-10-13-6-2-4-8-15(13)1
    7/h1-8,19H,9-11H2;
    LSKXZDXJGRPCMD-UHFFFAOYSA-N    		 c1ccc2c(c1)CCc3ccccc3N2C(=O)CS; SCC(=O)N
    1c2ccccc2CCc3ccccc13    		 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone
    39113 UZG 3 C22 H20 N4 O3 InChI=1S/C22H20N4O3/c1-27
    -19-10-8-16(12-20(19)28-2
    )29-15-6-3-13(4-7-15)22-2
    5-17-9-5-14(21(23)24)11-1
    8(17)26-22/h3-12H,1-2H3,(
    H3,23,24)(H,25,26);
    QMVSFWHTZQVRCC-UHFFFAOYSA-N    		 COc1c(OC)ccc(c1)Oc2ccc(cc2)c4nc3ccc(cc3n
    4)\C(=N)N; [H]/N=C(/c1ccc2c(c1)[nH]c(n2)
    c3ccc(cc3)Oc4ccc(c(c4)OC)OC)\N; COc1ccc(
    Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1O
    C; COc1ccc(cc1OC)Oc2ccc(cc2)c3[nH]c4cc(c
    cc4n3)C(=N)N    		 2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
    39114 UZH
    CHEMBL5078591    		 1 C27 H38 F N7 O InChI=1S/C27H38FN7O/c1-26
    (2)6-10-33(11-7-26)16-20-
    4-5-21(14-22(20)28)35-17-
    25(36)32-27(18-35)8-12-34
    (13-9-27)24-15-23(29-3)30
    -19-31-24/h4-5,14-15,19H,
    6-13,16-18H2,1-3H3,(H,32,
    36)(H,29,30,31);
    IYZMNTMLBDUPPA-UHFFFAOYSA-N    		 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc
    (CN5CCC(C)(C)CC5)c(F)c4; CC1(CCN(CC1)Cc2
    ccc(cc2F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn
    5)NC)C    		 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
    39115 UZJ
    ZINC000004521357    		 1 C5 H10 O4 InChI=1S/C5H10O4/c6-3-1-5
    (8)9-2-4(3)7/h3-8H,1-2H2/
    t3-,4+,5+/m0/s1;
    ZVQAVWAHRUNNPG-VPENINKCSA-N    		 C1[C@@H]([C@@H](CO[C@H]1O)O)O; O[CH]1C[C
    H](O)[CH](O)CO1; C1C(C(COC1O)O)O; O[C@H]
    1C[C@H](O)[C@H](O)CO1; C1(O)C(CC(O)OC1)O    		 2-deoxy-beta-D-ribopyranose;
    2-deoxy-beta-D-erythro-pentopyranose
    39116 UZK 1 C22 H28 N4 O3 InChI=1S/C22H28N4O3/c1-13
    -8-20(27)24-18-10-15(21(2
    8)23-7-6-14-2-3-14)4-5-19
    (18)26(13)22(29)25-11-16-
    9-17(16)12-25/h4-5,10,13-
    14,16-17H,2-3,6-9,11-12H2
    ,1H3,(H,23,28)(H,24,27)/t
    13-,16-,17+/m0/s1;
    CKFRXCBNKKOFGO-RRQGHBQHSA-N    		 C[CH]1CC(=O)Nc2cc(ccc2N1C(=O)N3C[CH]4C[C
    H]4C3)C(=O)NCCC5CC5; C[C@H]1CC(=O)Nc2cc(
    ccc2N1C(=O)N3C[C@@H]4C[C@@H]4C3)C(=O)NCC
    C5CC5; C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3C
    [C@H]4C[C@H]4C3)C(=O)NCCC5CC5; CC1CC(=O)
    Nc2cc(ccc2N1C(=O)N3CC4CC4C3)C(=O)NCCC5CC
    5    		 (2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;
    (2~{S})-1-[[(1~{R},5~{S})-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-~{N}-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide
    39117 UZL
    CHEMBL176605
    ZINC000005998209    		 0 C10 H15 N3 O5 InChI=1S/C10H15N3O5/c1-17
    -8-7(15)5(4-14)18-9(8)13-
    3-2-6(11)12-10(13)16/h2-3
    ,5,7-9,14-15H,4H2,1H3,(H2
    ,11,12,16)/t5-,7-,8-,9-/m
    1/s1;
    RFCQJGFZUQFYRF-ZOQUXTDFSA-N    		 CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=CC
    (=NC2=O)N; CO[CH]1[CH](O)[CH](CO)O[CH]1N
    2C=CC(=NC2=O)N; COC1C(C(OC1N2C=CC(=NC2=O
    )N)CO)O; CO[C@@H]1[C@@H]([C@H](O[C@H]1N2
    C=CC(=NC2=O)N)CO)O    		 O2'-methylycytidine;
    4-azanyl-1-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
    39118 UZM 1 C14 H18 Cl2 N2 O3 S InChI=1S/C14H18Cl2N2O3S/c
    15-10-2-3-11(12(16)8-10)9
    (7-14(20)18-21)6-13(19)17
    -4-1-5-22/h2-3,8-9,21-22H
    ,1,4-7H2,(H,17,19)(H,18,2
    0)/t9-/m0/s1;
    IGKGDGVXYQXVLZ-VIFPVBQESA-N    		 c1cc(c(cc1Cl)Cl)C(CC(=O)NCCCS)CC(=O)NO;
    ONC(=O)C[CH](CC(=O)NCCCS)c1ccc(Cl)cc1Cl;
    c1c(cc(c(c1)C(CC(NO)=O)CC(=O)NCCCS)Cl)C
    l; c1cc(c(cc1Cl)Cl)[C@@H](CC(=O)NCCCS)CC
    (=O)NO; ONC(=O)C[C@H](CC(=O)NCCCS)c1ccc(
    Cl)cc1Cl    		 (3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide
    39119 UZN 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-2-3
    -4-6(8)5-9-7(10)11/h6,9H,
    2-5,8H2,1H3,(H,10,11)/t6-
    /m0/s1;
    GSVUHFSDGXYXHO-LURJTMIESA-N    		 CCCCC(CNC(=O)O)N; CCCC[CH](N)CNC(O)=O; C
    CCC[C@H](N)CNC(O)=O; CCCC[C@@H](CNC(=O)O
    )N    		 [(2~{S})-2-azanylhexyl]carbamic acid
    39120 UZP 1 C16 H22 Cl2 N2 O3 InChI=1S/C16H22Cl2N2O3/c1
    -2-3-4-7-19-15(21)8-11(9-
    16(22)20-23)13-6-5-12(17)
    10-14(13)18/h5-6,10-11,23
    H,2-4,7-9H2,1H3,(H,19,21)
    (H,20,22)/t11-/m1/s1;
    FHIDAHOTTVOIDA-LLVKDONJSA-N    		 CCCCCNC(=O)C[C@H](CC(=O)NO)c1ccc(Cl)cc1C
    l; CCCCCNC(=O)CC(CC(=O)NO)c1ccc(cc1Cl)Cl
    ; CCCCCNC(=O)C[C@H](CC(=O)NO)c1ccc(cc1Cl
    )Cl; CCCCCNC(=O)C[CH](CC(=O)NO)c1ccc(Cl)
    cc1Cl; c1c(cc(c(C(CC(=O)NCCCCC)CC(=O)NO)
    c1)Cl)Cl    		 (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide
    39121 UZQ 1 C22 H24 F N3 O3 InChI=1S/C22H24FN3O3/c1-3
    -4-11-24-21(28)15-9-10-19
    -18(13-15)25-20(27)12-14(
    2)26(19)22(29)16-7-5-6-8-
    17(16)23/h5-10,13-14H,3-4
    ,11-12H2,1-2H3,(H,24,28)(
    H,25,27)/t14-/m0/s1;
    RZHHEEJRHNWMHI-AWEZNQCLSA-N    		 CCCCNC(=O)c1ccc2N([C@@H](C)CC(=O)Nc2c1)C
    (=O)c3ccccc3F; CCCCNC(=O)c1ccc2c(c1)NC(=
    O)C[C@@H](N2C(=O)c3ccccc3F)C; CCCCNC(=O)
    c1ccc2c(c1)NC(=O)CC(N2C(=O)c3ccccc3F)C;
    CCCCNC(=O)c1ccc2N([CH](C)CC(=O)Nc2c1)C(=
    O)c3ccccc3F    		 (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;
    (2~{S})-~{N}-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide
    39122 UZR
    ZINC000098209516    		 2 C9 H13 N5 O8 P InChI=1S/C9H12N5O8P/c10-1
    3-12-6-7(16)4(3-21-23(18,
    19)20)22-8(6)14-2-1-5(15)
    11-9(14)17/h1-2,4,6-8,10,
    16H,3H2,(H2-,11,15,17,18,
    19,20)/p+1/t4-,6-,7-,8-/m
    1/s1;
    FKBDCNLBVFTTRL-XVFCMESISA-O    		 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(\N=[
    N+]=[N@H])C2O; O[C@@H]1[C@@H](CO[P](O)(O
    )=O)O[C@H]([C@@H]1N=[N+]=N)N2C=CC(=O)NC2
    =O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(
    O)O)O)N=[N+]=N; C1=CN(C(=O)NC1=O)[C@H]2[
    C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)N=[N
    +]=N; O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH
    ]1N=[N+]=N)N2C=CC(=O)NC2=O    		 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monophosphate
    39123 UZS 1 C7 H15 N O2 S InChI=1S/C7H15NO2S/c9-7(8
    -10)5-3-1-2-4-6-11/h10-11
    H,1-6H2,(H,8,9);
    XKCHGAJRKPXTNT-UHFFFAOYSA-N    		 C(CCCS)CCC(=O)NO; ONC(=O)CCCCCCS; ONC(CC
    CCCCS)=O    		 N-hydroxy-7-sulfanylheptanamide
    39124 UZT 1 C22 H31 N5 O3 InChI=1S/C22H31N5O3/c1-14
    -12-20(28)25-18-13-16(21(
    29)24-9-6-15-2-3-15)4-5-1
    9(18)27(14)22(30)26-10-7-
    17(23)8-11-26/h4-5,13-15,
    17H,2-3,6-12,23H2,1H3,(H,
    24,29)(H,25,28)/t14-/m0/s
    1;
    YEYZZZLQSMITHG-AWEZNQCLSA-N    		 C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(N)CC
    3)C(=O)NCCC4CC4; C[C@H]1CC(=O)Nc2cc(ccc2
    N1C(=O)N3CCC(CC3)N)C(=O)NCCC4CC4; C[CH]1
    CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(N)CC3)C(=O)
    NCCC4CC4; CC1CC(=O)Nc2cc(ccc2N1C(=O)N3CC
    C(CC3)N)C(=O)NCCC4CC4    		 (2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;
    (2~{S})-1-(4-azanylpiperidin-1-yl)carbonyl-~{N}-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide
    39125 UZV 1 C5 H11 N O2 S InChI=1S/C5H11NO2S/c7-5(6
    -8)3-1-2-4-9/h8-9H,1-4H2,
    (H,6,7);
    FTZSDBLOZDZSRD-UHFFFAOYSA-N    		 C(CCS)CC(=O)NO; ONC(=O)CCCCS; C(CCCCS)(N
    O)=O    		 N-hydroxy-5-sulfanylpentanamide
    39126 UZW
    CHEMBL4448410    		 4 C13 H11 N5 O2 S InChI=1S/C13H11N5O2S/c19-
    13(15-20)10-5-3-9(4-6-10)
    8-18-12(14-16-17-18)11-2-
    1-7-21-11/h1-7,20H,8H2,(H
    ,15,19);
    UFUGFWWXDWPEQE-UHFFFAOYSA-N    		 c1cc(sc1)c2nnnn2Cc3ccc(cc3)C(=O)NO; ONC(
    =O)c1ccc(Cn2nnnc2c3sccc3)cc1    		 ~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
    39127 UZX 3 C14 H11 Cl2 N3 O2 InChI=1S/C14H11Cl2N3O2/c1
    5-8-5-9(16)7-10(6-8)18-14
    (21)19-12-4-2-1-3-11(12)1
    3(17)20/h1-7H,(H2,17,20)(
    H2,18,19,21);
    CKNONNNNSSNDHJ-UHFFFAOYSA-N    		 NC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2; c
    1ccc(c(c1)C(=O)N)NC(=O)Nc2cc(cc(c2)Cl)Cl    		 2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]benzamide
    39128 UZY 1 C6 H13 N O2 S InChI=1S/C6H13NO2S/c8-6(7
    -9)4-2-1-3-5-10/h9-10H,1-
    5H2,(H,7,8);
    UVHGRHBRZBMHBD-UHFFFAOYSA-N    		 C(CCC(=O)NO)CCS; C(CCCCCS)(NO)=O; ONC(=O
    )CCCCCS    		 N-hydroxy-6-sulfanylhexanamide
    39129 UZZ 2 C33 H55 N11 O6 InChI=1S/C33H55N11O6/c34-
    15-7-4-12-24-30(48)38-17-
    9-6-14-25(44-33(36)37)31(
    49)41-21-28(46)40-20-27(4
    5)39-19-23(18-22-10-2-1-3
    -11-22)29(47)42-26(32(50)
    43-24)13-5-8-16-35/h1-3,1
    0-11,23-26H,4-9,12-21,34-
    35H2,(H,38,48)(H,39,45)(H
    ,40,46)(H,41,49)(H,42,47)
    (H,43,50)(H4,36,37,44)/t2
    3-,24-,25+,26-/m0/s1;
    PQMSGIZCMOTKLV-SSUZURRFSA-N    		 NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H
    ](CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)
    NC(N)=N)Cc2ccccc2; NCCCC[CH]1NC(=O)[CH](
    CCCCN)NC(=O)[CH](CNC(=O)CNC(=O)CNC(=O)[C
    H](CCCCNC1=O)NC(N)=N)Cc2ccccc2; c1ccc(cc
    1)CC2CNC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)C(
    NC(=O)C(NC2=O)CCCCN)CCCCN)NC(=N)N; [H]/N
    =C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C
    @@H](NC(=O)[C@H](CNC(=O)CNC(=O)CNC1=O)Cc
    2ccccc2)CCCCN)CCCCN    		 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
    39130 V 13 V InChI=1S/V/q+3;
    KOKKJWHERHSKEB-UHFFFAOYSA-N    		 [V+3] VANADIUM ION
    39131 V00 3 C26 H29 F N2 O2 InChI=1S/C26H29FN2O2/c1-1
    8(25-16-23(31-2)15-21-7-3
    -4-9-24(21)25)29-12-10-20
    (11-13-29)26(30)28-17-19-
    6-5-8-22(27)14-19/h3-9,14
    -16,18,20H,10-13,17H2,1-2
    H3,(H,28,30)/t18-/m1/s1;
    VMBLTEVHYLOHOW-GOSISDBHSA-N    		 C[C@H](c1cc(cc2c1cccc2)OC)N3CCC(CC3)C(=O
    )NCc4cccc(c4)F; COc1cc2ccccc2c(c1)[CH](C
    )N3CCC(CC3)C(=O)NCc4cccc(F)c4; COc1cc2cc
    ccc2c(c1)[C@@H](C)N3CCC(CC3)C(=O)NCc4ccc
    c(F)c4; CC(c1cc(cc2c1cccc2)OC)N3CCC(CC3)
    C(=O)NCc4cccc(c4)F    		 ~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide
    39132 V01
    CHEMBL5200945    		 3 C24 H21 N5 O4 InChI=1S/C24H21N5O4/c30-2
    2-13-33-20-11-17(5-8-19(2
    0)27-22)24(32)29(18-6-7-1
    8)12-15-1-3-16(4-2-15)23(
    31)28-21-9-10-25-14-26-21
    /h1-5,8-11,14,18H,6-7,12-
    13H2,(H,27,30)(H,25,26,28
    ,31);
    KOZGEDUWAQFVAV-UHFFFAOYSA-N    		 O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O
    )Nc4ccncn4)C5CC5; c1cc(ccc1CN(C2CC2)C(=O
    )c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccncn5; O=
    C1Nc2c(OC1)cc(cc2)C(=O)N(Cc3ccc(cc3)C(Nc
    4ncncc4)=O)C5CC5    		 N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
    39133 V02
    ZINC000095584426    		 1 C23 H25 N O S InChI=1S/C23H25NOS/c1-2-1
    8-8-6-11-20(16-18)23(26-1
    5-14-24,19-9-4-3-5-10-19)
    21-12-7-13-22(25)17-21/h3
    -13,16-17,25H,2,14-15,24H
    2,1H3/t23-/m1/s1;
    LKEJFEOGGYEWTI-HSZRJFAPSA-N    		 CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O
    )c3; CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O
    )SCCN; CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3
    cccc(O)c3; S(C(c1cc(O)ccc1)(c2ccccc2)c3c
    ccc(c3)CC)CCN; CCc1cccc(c1)[C@](c2ccccc2
    )(c3cccc(c3)O)SCCN    		 3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol
    39134 V03
    ZINC000004262562    		 1 C10 H15 N O2 InChI=1S/C10H15NO2/c1-13-
    9-4-2-8(3-5-9)10(11)6-7-1
    2/h2-5,10,12H,6-7,11H2,1H
    3/t10-/m0/s1;
    WHWMCHUIUINGOD-JTQLQIEISA-N    		 COc1ccc(cc1)C(CCO)N; COc1ccc(cc1)C(N)CCO
    ; COc1ccc(cc1)[CH](N)CCO; COc1ccc(cc1)[C
    @H](CCO)N; COc1ccc(cc1)[C@@H](N)CCO    		 (3S)-3-amino-3-(4-methoxyphenyl)propan-1-ol
    39135 V04
    CHEMBL2087076
    ZINC000084739620    		 1 C16 H14 F I N4 O3 InChI=1S/C16H14FIN4O3/c17
    -12-7-9(18)1-3-14(12)20-1
    5-10(16(24)22-25-6-5-23)2
    -4-13-11(15)8-19-21-13/h1
    -4,7-8,20,23H,5-6H2,(H,19
    ,21)(H,22,24);
    YMRXJLXWVAGVBT-UHFFFAOYSA-N    		 c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NO
    CCO; OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)
    cc3F; Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O
    )NOCCO    		 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
    39136 V05
    CHEMBL4470373    		 1 C13 H9 F2 N7 O2 InChI=1S/C13H9F2N7O2/c14-
    9-4-7(13(23)20-24)5-10(15
    )8(9)6-22-19-12(18-21-22)
    11-16-2-1-3-17-11/h1-5,24
    H,6H2,(H,20,23);
    IAJVLFQKWJCAML-UHFFFAOYSA-N    		 ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c
    1; c1cnc(nc1)c2nnn(n2)Cc3c(cc(cc3F)C(=O)
    NO)F    		 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide
    39137 V06
    ZINC000019015182    		 4 C5 H5 Br N2 InChI=1S/C5H5BrN2/c6-4-3-
    8-2-1-5(4)7/h1-3H,(H2,7,8
    );
    DDQYSZWFFXOXER-UHFFFAOYSA-N    		 Nc1ccncc1Br; c1cncc(c1N)Br 3-bromopyridin-4-amine
    39138 V07
    CHEMBL5080838
    ZINC000015839964    		 2 C19 H21 F N4 InChI=1S/C19H21FN4/c1-14-
    12-18(23-10-4-2-3-5-11-23
    )24-19(22-14)17(13-21-24)
    15-6-8-16(20)9-7-15/h6-9,
    12-13H,2-5,10-11H2,1H3;
    MWBKFQJPGCZDRF-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
    ; Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
    ; c3(n1c(c(cn1)c2ccc(cc2)F)nc(C)c3)N4CCC
    CCC4    		 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine;
    MAC-0547630
    39139 V08 6 C7 H12 O4 InChI=1S/C7H12O4/c1-4(2)5
    (3-8)6(9)7(10)11/h3-6,9H,
    1-2H3,(H,10,11)/t5-,6+/m0
    /s1;
    YIJPJSMEWHRJCU-NTSWFWBYSA-N    		 CC(C)C(C=O)C(C(=O)O)O; CC(C)[C@H](C=O)[C
    @H](C(=O)O)O; CC(C)[CH](C=O)[CH](O)C(O)=
    O; CC(C)[C@H](C=O)[C@@H](O)C(O)=O    		 (2 {R},3 {S})-3-methanoyl-4-methyl-2-hydroxy-pentanoic acid
    39140 V0A 8 C22 H27 N O5 InChI=1S/C22H27NO5/c1-12(
    6-8-16(24)19-17(25)11-23-
    21(19)26)10-13(2)20-15(4)
    18-9-7-14(3)22(5,27-18)28
    -20/h6-8,10-11,13,15,18,2
    0,24H,9H2,1-5H3/b8-6+,12-
    10+,19-16+/t13-,15+,18-,2
    0-,22-/m1/s1;
    MHIKRZGCDBIVFG-IVGQTCGHSA-N    		 CC1C2CC=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=
    O)C=NC3=O)O)C)C; C2(C)C1CC=C(C(O1)(C)OC2
    C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC
    3=O)=O)C; C[CH](C=C(C)C=CC(O)=C1C(=O)C=N
    C1=O)[CH]2O[C]3(C)O[CH](CC=C3C)[CH]2C; C
    [C@H](/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[
    C@H]2O[C@@]3(C)O[C@H](CC=C3C)[C@@H]2C; C
    [C@H]1[C@H]2CC=C([C@](O2)(O[C@@H]1[C@H](
    C)/C=C(\C)/C=C/C(=C\3/C(=O)C=NC3=O)/O)C)
    C    		 (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione;
    Tirandamycin C
    39141 V0B 1 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-12
    -5-6-15-20-13(11-22(15)10
    -12)9-19-18(25)14-8-17(24
    )23-7-3-2-4-16(23)21-14/h
    2-8,10-11H,9H2,1H3,(H,19,
    25);
    HGTYDECGVDYGCR-UHFFFAOYSA-N    		 Cc1ccc2nc(CNC(=O)C3=CC(=O)N4C=CC=CC4=N3)
    cn2c1; Cc1ccc2nc(cn2c1)CNC(=O)C3=CC(=O)N
    4C=CC=CC4=N3    		 N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide;
    ~{N}-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide
    39142 V0C
    ZINC000019276060    		 1 C12 H14 Br N3 InChI=1S/C12H14BrN3/c13-1
    1-3-1-10(2-4-11)12(9-14)1
    6-7-5-15-6-8-16/h1-4,12,1
    5H,5-8H2/t12-/m1/s1;
    XVWJNCXBTLEMBD-GFCCVEGCSA-N    		 c1cc(ccc1[C@@H](C#N)N2CCNCC2)Br; c1cc(cc
    c1C(C#N)N2CCNCC2)Br; Brc1ccc(cc1)[C@@H](
    C#N)N2CCNCC2; Brc1ccc(cc1)[CH](C#N)N2CCN
    CC2; Brc1ccc(cc1)C(C#N)N1CCNCC1    		 (2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile
    39143 V0D
    CHEMBL5086213    		 1 C20 H23 F N4 InChI=1S/C20H23FN4/c1-2-1
    7-13-19(24-11-5-3-4-6-12-
    24)25-20(23-17)18(14-22-2
    5)15-7-9-16(21)10-8-15/h7
    -10,13-14H,2-6,11-12H2,1H
    3;
    BQIPJVLJUIILIA-UHFFFAOYSA-N    		 CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC
    4; CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3
    n1; C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)n
    c(c4)CC    		 7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
    39144 V0E
    ZINC000014093050    		 1 C19 H16 Cl N3 O3 InChI=1S/C19H16ClN3O3/c20
    -14-3-6-18-17(9-14)19(25)
    23(12-22-18)10-15(24)11-2
    6-16-4-1-13(2-5-16)7-8-21
    /h1-6,9,12,15,24H,7,10-11
    H2/t15-/m0/s1;
    GABJHGXONDUXIN-HNNXBMFYSA-N    		 O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc
    3C2=O; c1cc(ccc1CC#N)OCC(CN2C=Nc3ccc(cc3
    C2=O)Cl)O; O[C@H](COc1ccc(CC#N)cc1)CN2C=
    Nc3ccc(Cl)cc3C2=O; c1cc(ccc1CC#N)OC[C@H]
    (CN2C=Nc3ccc(cc3C2=O)Cl)O    		 2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile;
    2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
    39145 V0F 2 C18 H23 N O4 InChI=1S/C18H23NO4/c1-12-
    6-5-9-14(20)8-4-2-3-7-13-
    10-15(21)11-16(22)17(13)1
    8(23)19-12/h3,7,10-12,21-
    22H,2,4-6,8-9H2,1H3,(H,19
    ,23)/b7-3+/t12-/m0/s1;
    MPCXTULDOJSSIB-QBODLPLBSA-N    		 C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=
    O)N1; CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)N1
    )O)O; C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2
    C(=O)N1; C[C@H]1CCCC(=O)CCCC=Cc2cc(cc(c2
    C(=O)N1)O)O    		 (4~{S})-4-methyl-16,18-bis(oxidanyl)-3-azabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
    39146 V0G
    CHEMBL4303279
    ZINC000521836464    		 2 C31 H30 Cl N7 O2 InChI=1S/C31H30ClN7O2/c1-
    39(2)16-6-11-28(40)35-21-
    14-12-20(13-15-21)30(41)3
    6-22-7-5-8-23(17-22)37-31
    -34-19-26(32)29(38-31)25-
    18-33-27-10-4-3-9-24(25)2
    7/h3-5,7-10,12-15,17-19,3
    3H,6,11,16H2,1-2H3,(H,35,
    40)(H,36,41)(H,34,37,38);
    TUERFPPIPKZNKE-UHFFFAOYSA-N    		 c1c(ccc(c1)NC(=O)CCCN(C)C)C(=O)Nc2cccc(c
    2)Nc3nc(c(Cl)cn3)c4c5c(nc4)cccc5; CN(C)C
    CCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3ncc
    (c(n3)c4c[nH]c5c4cccc5)Cl; CN(C)CCCC(=O)
    Nc1ccc(cc1)C(=O)Nc2cccc(Nc3ncc(Cl)c(n3)c
    4c[nH]c5ccccc45)c2    		 N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
    39147 V0H 1 C19 H16 Cl N3 O4 InChI=1S/C19H16ClN3O4/c20
    -13-1-6-18-17(9-13)19(25)
    23(12-22-18)10-14(24)11-2
    7-16-4-2-15(3-5-16)26-8-7
    -21/h1-6,9,12,14,24H,8,10
    -11H2/t14-/m0/s1;
    UUOYDPMSIUVIEL-AWEZNQCLSA-N    		 c1cc(ccc1OCC#N)OC[C@H](CN2C=Nc3ccc(cc3C2
    =O)Cl)O; O[CH](COc1ccc(OCC#N)cc1)CN2C=Nc
    3ccc(Cl)cc3C2=O; O[C@H](COc1ccc(OCC#N)cc
    1)CN2C=Nc3ccc(Cl)cc3C2=O; c1cc(ccc1OCC#N
    )OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O    		 2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile;
    2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
    39148 V0J 1 C39 H41 N7 O4 InChI=1S/C39H41N7O4/c1-3-
    4-23-44(26-28-19-21-29(22
    -20-28)32-17-11-12-18-33(
    32)35-40-42-43-41-35)38(5
    0)45-24-25-46(34(27-45)36
    (47)48)37(49)39(2,30-13-7
    -5-8-14-30)31-15-9-6-10-1
    6-31/h5-22,34H,3-4,23-27H
    2,1-2H3,(H,47,48)(H,40,41
    ,42,43)/t34-/m1/s1;
    CKFCJCLSPLLPGD-UUWRZZSWSA-N    		 CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O
    )N4CCN([C@H](C4)C(=O)O)C(=O)C(C)(c5ccccc
    5)c6ccccc6; CCCCN(Cc1ccc(cc1)c2ccccc2c3[
    nH]nnn3)C(=O)N4CCN([C@H](C4)C(O)=O)C(=O)
    C(C)(c5ccccc5)c6ccccc6; CCCCN(Cc1ccc(cc1
    )c2ccccc2c3[nH]nnn3)C(=O)N4CCN(C(C4)C(=O
    )O)C(=O)C(C)(c5ccccc5)c6ccccc6; CCCCN(Cc
    1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([
    CH](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc
    6; C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)
    c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(
    c6ccccc6)C    		 (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
    39149 V0K 1 C34 H26 F2 N6 O4 InChI=1S/C34H26F2N6O4/c1-
    19-7-10-24(34(46)42(19)17
    -20-8-11-27(35)28(36)13-2
    0)31(43)41-30(21-5-3-2-4-
    6-21)33(45)39-22-9-12-29-
    25(14-22)26(32(44)40-29)1
    5-23-16-37-18-38-23/h2-16
    ,18,30H,17H2,1H3,(H,37,38
    )(H,39,45)(H,40,44)(H,41,
    43)/b26-15+/t30-/m1/s1;
    KHPDVVDNRUBARQ-WOZRVJTFSA-N    		 CC1=CC=C(C(=O)N1Cc2ccc(c(c2)F)F)C(=O)N[C
    @H](c3ccccc3)C(=O)Nc4ccc5c(c4)/C(=C\c6cn
    c[nH]6)/C(=O)N5; CC1=CC=C(C(=O)N[C@@H](C
    (=O)Nc2ccc3NC(=O)/C(=C/c4[nH]cnc4)c3c2)c
    5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6; CC1=CC=C
    (C(=O)N1Cc2ccc(c(c2)F)F)C(=O)NC(c3ccccc3
    )C(=O)Nc4ccc5c(c4)C(=Cc6cnc[nH]6)C(=O)N5
    ; CC1=CC=C(C(=O)N[CH](C(=O)Nc2ccc3NC(=O)
    C(=Cc4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6c
    cc(F)c(F)c6    		 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide
    39150 V0L
    CHEMBL3334567
    DB12048
    ZINC000149738712    		 5 C17 H15 N9 InChI=1S/C17H15N9/c1-11(1
    2-3-4-15-18-5-6-25(15)10-
    12)26-17-16(22-23-26)19-8
    -14(21-17)13-7-20-24(2)9-
    13/h3-11H,1-2H3/t11-/m0/s
    1;
    XYDNMOZJKOGZLS-NSHDSACASA-N    		 C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nc
    cn5c4; CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5c
    nn(c5)C)nn3; C[C@@H](c1ccc2nccn2c1)n3c4c
    (ncc(n4)c5cnn(c5)C)nn3; C[C@H](n1nnc2ncc
    (nc12)c3cnn(C)c3)c4ccc5nccn5c4    		 volitinib
    39151 V0M 1 C24 H20 Cl2 N2 O3 InChI=1S/C24H20Cl2N2O3/c2
    5-18-9-5-10-19(26)22(18)2
    7-20-11-4-3-6-15(20)12-21
    (29)28-24(23(30)31)13-16-
    7-1-2-8-17(16)14-24/h1-11
    ,27H,12-14H2,(H,28,29)(H,
    30,31);
    ZBVLZAHLDOOBNG-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)(C(=O)O)NC(=O)Cc3ccccc3
    Nc4c(cccc4Cl)Cl; C4(NC(=O)Cc2c(Nc1c(cccc
    1Cl)Cl)cccc2)(Cc3ccccc3C4)C(=O)O; OC(=O)
    C1(Cc2ccccc2C1)NC(=O)Cc3ccccc3Nc4c(Cl)cc
    cc4Cl    		 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    39152 V0N
    ZINC000263620578    		 2 C17 H25 F N2 O4 InChI=1S/C17H25FN2O4/c1-1
    9-15(22)9-13-16(23)17(24)
    14(10-21)20(13)8-2-3-11-4
    -6-12(18)7-5-11/h4-7,13-1
    4,16-17,21,23-24H,2-3,8-1
    0H2,1H3,(H,19,22)/t13-,14
    -,16+,17-/m1/s1;
    IVSNKOONVYNOFH-TXCZRRACSA-N    		 CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO
    )N1CCCc2ccc(F)cc2; CNC(=O)CC1C(C(C(N1CCC
    c2ccc(cc2)F)CO)O)O; CNC(=O)C[C@@H]1[C@@H
    ]([C@@H]([C@H](N1CCCc2ccc(cc2)F)CO)O)O;
    CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCC
    c2ccc(F)cc2    		 2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide
    39153 V0O
    ZINC000034447493    		 1 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c1-2-
    13-8(12)7-5-14-9(11-7)10-
    6-3-4-6/h5-6H,2-4H2,1H3,(
    H,10,11);
    WRPOUBFNFBYEOF-UHFFFAOYSA-N    		 O=C(OCC)c1csc(NC2CC2)n1; CCOC(=O)c1csc(N
    C2CC2)n1; CCOC(=O)c1csc(n1)NC2CC2    		 ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate
    39154 V0P 3 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c25-2
    3-6-1-3-19(28-23)15-27-11
    -12-30-20-4-2-5-21(14-20)
    31-16-17-7-8-18-9-10-24(2
    6)29-22(18)13-17/h1-10,13
    -14,27H,11-12,15-16H2,(H2
    ,25,28)(H2,26,29);
    ORKMBBJESKKJPF-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)OCCNCc4cc
    cc(n4)N; c1(nc(ccc1)CNCCOc2cc(ccc2)OCc3c
    c4c(cc3)ccc(N)n4)N; Nc1cccc(CNCCOc2cccc(
    OCc3ccc4ccc(N)nc4c3)c2)n1    		 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
    39155 V0Q 1 C13 H20 N2 O3 S InChI=1S/C13H20N2O3S/c1-2
    -14-7-9-15(10-8-14)19(17,
    18)13-5-3-12(11-16)4-6-13
    /h3-6,16H,2,7-11H2,1H3;
    STTZDXPCBNCOSK-UHFFFAOYSA-N    		 CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)cc2; CCN
    1CCN(CC1)S(=O)(=O)c2ccc(cc2)CO    		 [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol
    39156 V0R 1 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c1-10
    -16(11(2)22-19-10)13-6-14
    (8-15(20)7-13)17(21)12-4-
    3-5-18-9-12/h3-9,17,20-21
    H,1-2H3/t17-/m1/s1;
    RFDVEAHRRMEOHK-QGZVFWFLSA-N    		 Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3cccnc
    3)O; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cc
    cnc3; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cccn
    c3)O; Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3
    cccnc3    		 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol
    39157 V0S
    CHEMBL1221983
    ZINC000101549216    		 3 C28 H28 Cl N3 O S InChI=1S/C28H28ClN3OS/c1-
    30-22-9-11-23(12-10-22)32
    (28(33)27-26(29)24-7-2-3-
    8-25(24)34-27)18-19-5-4-6
    -21(17-19)20-13-15-31-16-
    14-20/h2-8,13-17,22-23,30
    H,9-12,18H2,1H3/t22-,23-;
    VFSUUTYAEQOIMW-YHBQERECSA-N    		 CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)
    C(=O)c4sc5ccccc5c4Cl; CNC1CCC(CC1)N(Cc2c
    ccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl;
    CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccnc
    c3)C(=O)c4sc5ccccc5c4Cl; C5(CCC(N(C(c2c(
    c1c(cccc1)s2)Cl)=O)Cc3cccc(c3)c4ccncc4)C
    C5)NC    		 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
    39158 V0T 1 C12 H17 N O4 S InChI=1S/C12H17NO4S/c14-9
    -10-1-3-12(4-2-10)18(16,1
    7)13-7-5-11(15)6-8-13/h1-
    4,11,14-15H,5-9H2;
    AXVJFUKVQJSRAS-UHFFFAOYSA-N    		 OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2; c1cc
    (ccc1CO)S(=O)(=O)N2CCC(CC2)O    		 1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
    39159 V0V 1 C25 H40 N7 O19 P3 S InChI=1S/C25H40N7O19P3S/c
    1-12(23(37)38)24(39)55-7-
    6-27-14(33)4-5-28-21(36)1
    8(35)25(2,3)9-48-54(45,46
    )51-53(43,44)47-8-13-17(5
    0-52(40,41)42)16(34)22(49
    -13)32-11-31-15-19(26)29-
    10-30-20(15)32/h10-11,13,
    16-18,22,34-35,39H,4-9H2,
    1-3H3,(H,27,33)(H,28,36)(
    H,37,38)(H,43,44)(H,45,46
    )(H2,26,29,30)(H2,40,41,4
    2)/b24-12+/t13-,16-,17-,1
    8+,22-/m1/s1;
    RERUYCLVCZLHGP-JXZMNPEQSA-N    		 C\C(C(O)=O)=C(O)/SCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23; CC(C(O)=O)=C(O)SCCNC(=O)CCN
    C(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=
    O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)
    n2cnc3c(N)ncnc23; CC(=C(O)SCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)O
    ; C/C(=C(/O)\SCCNC(=O)CCNC(=O)[C@@H](C(C
    )(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O)/C(=O)O; c3n(C1OC(C(C1O)OP(O)(O)=O)C
    OP(O)(=O)OP(O)(OCC(C)(C)C(O)C(=O)NCCC(=O
    )NCCS/C(O)=C(/C(O)=O)C)=O)c2ncnc(c2n3)N    		 (3S,5R,9R,19E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name)
    39160 V0W
    CHEMBL1626299
    ZINC000003236292    		 1 C13 H20 N2 O2 S InChI=1S/C13H20N2O2S/c1-1
    2-4-6-13(7-5-12)18(16,17)
    15-9-3-8-14(2)10-11-15/h4
    -7H,3,8-11H2,1-2H3;
    XUCATVRSDLBKNC-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)C; CN1CCC
    N(CC1)[S](=O)(=O)c2ccc(C)cc2    		 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
    39161 V0X
    ZINC000008699618    		 1 C8 H9 N O InChI=1S/C8H9NO/c9-7-5-10
    -8-4-2-1-3-6(7)8/h1-4,7H,
    5,9H2/t7-/m0/s1;
    PLCGAGSBVAGXMP-ZETCQYMHSA-N    		 c1ccc2c(c1)[C@H](CO2)N; N[C@H]1COc2ccccc
    12; N[CH]1COc2ccccc12; c1ccc2c(c1)C(CO2)
    N; NC1COc2ccccc21    		 (3R)-2,3-dihydro-1-benzofuran-3-amine
    39162 V0Y
    CHEMBL4651180    		 1 C24 H23 F2 N5 O2 InChI=1S/C24H23F2N5O2/c1-
    30-23(32)21(14-5-6-20(33-
    2)19(26)11-14)22(15-3-4-1
    6(13-27)18(25)12-15)29-24
    (30)31-9-7-17(28)8-10-31/
    h3-6,11-12,17H,7-10,28H2,
    1-2H3;
    NBAIXBAUHIQQGF-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)
    F)C#N)c4ccc(c(c4)F)OC; COc1ccc(cc1F)C2=C
    (N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)
    c4; N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C
    (C=3c4cc(F)c(OC)cc4)=O)C)F    		 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
    39163 V0Z 1 C14 H13 N5 O2 InChI=1S/C14H13N5O2/c1-8-
    11(7-16-12-6-13(20)18-19(
    8)12)14(21)17-10-4-2-9(15
    )3-5-10/h2-7H,15H2,1H3,(H
    ,17,21)(H,18,20);
    DTFXMPJTNSKHJT-UHFFFAOYSA-N    		 CC1=C(C=NC2=CC(=O)NN12)C(=O)Nc3ccc(N)cc3
    ; CC1=C(C=NC2=CC(=O)NN12)C(=O)Nc3ccc(cc3
    )N    		 N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
    ~{N}-(4-aminophenyl)-7-methyl-2-oxidanylidene-1~{H}-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
    N-(4-aminophenyl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
    39164 V10
    ZINC000058649709    		 1 C13 H22 N2 O7 S2 InChI=1S/C13H22N2O7S2/c1-
    24-6-9(12(19)20)22-13(21)
    8(5-23)15-10(16)4-2-3-7(1
    4)11(17)18/h7-9,23H,2-6,1
    4H2,1H3,(H,15,16)(H,17,18
    )(H,19,20)/t7-,8-,9-/m0/s
    1;
    ZBJXRZZOCYDPEK-CIUDSAMLSA-N    		 CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O
    )N; CSC[C@H](OC(=O)[C@H](CS)NC(=O)CCC[C@
    H](N)C(O)=O)C(O)=O; O=C(O)C(OC(=O)C(NC(=
    O)CCCC(C(=O)O)N)CS)CSC; CSC[C@@H](C(=O)O
    )OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
    ; CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)
    C(O)=O)C(O)=O    		 N^6^-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
    39165 V11
    CHEMBL1947058
    ZINC000101644909    		 8 C22 H25 N O3 InChI=1S/C22H25NO3/c24-21
    (16-7-3-1-4-8-16)15-23-18
    -11-12-19(23)14-20(13-18)
    26-22(25)17-9-5-2-6-10-17
    /h1-10,18-21,24H,11-15H2/
    t18-,19+,20+,21-/m0/s1;
    CAELFFAMXVUOKR-BQJUDKOJSA-N    		 c1ccc(cc1)[C@H](CN2[C@H]3CC[C@@H]2CC(C3)
    OC(=O)c4ccccc4)O; O[C@@H](CN1[C@H]2CC[C@
    @H]1CC(C2)OC(=O)c3ccccc3)c4ccccc4; O[CH]
    (CN1[CH]2CC[CH]1CC(C2)OC(=O)c3ccccc3)c4c
    cccc4; c1ccc(cc1)C(CN2C3CCC2CC(C3)OC(=O)
    c4ccccc4)O    		 [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    39166 V12
    ZINC000016052575    		 2 C18 H20 N6 O5 InChI=1S/C18H20N6O5/c19-1
    2-5-6-24(18(28)23-12)17-1
    6(27)15(26)11(29-17)8-20-
    14(25)7-13-21-9-3-1-2-4-1
    0(9)22-13/h1-6,11,15-17,2
    6-27H,7-8H2,(H,20,25)(H,2
    1,22)(H2,19,23,28)/t11-,1
    5-,16-,17-/m1/s1;
    MMCWRTZSCVUETH-GAEVZRCVSA-N    		 c1ccc2c(c1)[nH]c(n2)CC(=O)NCC3C(C(C(O3)N
    4C=CC(=NC4=O)N)O)O; c1ccc2c(c1)[nH]c(n2)
    CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C
    =CC(=NC4=O)N)O)O; O=C1N=C(N)C=CN1C2OC(C(
    O)C2O)CNC(=O)Cc3nc4ccccc4n3; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CNC(=O)Cc3[nH]c4ccccc4n
    3)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[C@@H]
    2O[C@H](CNC(=O)Cc3[nH]c4ccccc4n3)[C@@H](
    O)[C@H]2O    		 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
    39167 V13
    CHEMBL2333417
    ZINC000095586323    		 9 C8 H7 F4 N O5 S2 InChI=1S/C8H7F4NO5S2/c9-3
    -5(11)8(20(13,17)18)6(12)
    4(10)7(3)19(15,16)2-1-14/
    h14H,1-2H2,(H2,13,17,18);
    WZGGLNWNBUCLIP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(c(F)c1F)[S](=O)(
    =O)CCO; Fc1c(F)c(c(F)c(F)c1S(=O)(=O)N)S(
    =O)(=O)CCO; C(CS(=O)(=O)c1c(c(c(c(c1F)F)
    S(=O)(=O)N)F)F)O    		 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    39168 V14
    CHEMBL3359181
    ZINC000208946432    		 18 C16 H23 F3 N2 O5 S2 InChI=1S/C16H23F3N2O5S2/c
    17-11-12(18)16(27(23,24)9
    -8-22)14(13(19)15(11)28(2
    0,25)26)21-10-6-4-2-1-3-5
    -7-10/h10,21-22H,1-9H2,(H
    2,20,25,26);
    HFJJAVOBUVMVFQ-UHFFFAOYSA-N    		 C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)
    F)S(=O)(=O)N)F; N[S](=O)(=O)c1c(F)c(F)c(
    c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCO; O=S(=O
    )(N)c2c(F)c(NC1CCCCCCC1)c(c(F)c2F)S(=O)(
    =O)CCO    		 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    39169 V15
    CHEMBL235821    		 1 C12 H13 N3 O InChI=1S/C12H13N3O/c13-12
    -14-10(8-11(16)15-12)7-6-
    9-4-2-1-3-5-9/h1-5,8H,6-7
    H2,(H3,13,14,15,16);
    CNBSPUGFNQVSJS-UHFFFAOYSA-N    		 O=C1C=C(N=C(N)N1)CCc2ccccc2; c1ccc(cc1)C
    CC2=CC(=O)NC(=N2)N; NC1=NC(=CC(=O)N1)CCc
    2ccccc2    		 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE
    39170 V16
    CHEMBL267865
    ZINC000038337299    		 1 C12 H18 N2 O InChI=1S/C12H18N2O/c1-3-4
    -5-11-6-7-12(10(2)8-11)13
    -9-14-15/h6-9,15H,3-5H2,1
    -2H3,(H,13,14);
    LYNOGBKNFIHKLE-UHFFFAOYSA-N    		 CCCCc1ccc(c(c1)C)N/C=N\O; CCCCc1ccc(NC=N
    O)c(C)c1; N(c1ccc(cc1C)CCCC)[C@H]=NO; CC
    CCc1ccc(c(c1)C)NC=NO; CCCCc1ccc(N\C=N/O)
    c(C)c1    		 N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide
    39171 V17
    CHEMBL200027
    ZINC000013831229    		 4 C28 H29 N5 O S InChI=1S/C28H29N5OS/c34-2
    7(33-17-12-23(13-18-33)32
    -15-3-4-16-32)20-7-9-22(1
    0-8-20)30-28-29-14-11-24(
    31-28)26-19-21-5-1-2-6-25
    (21)35-26/h1-2,5-11,14,19
    ,23H,3-4,12-13,15-18H2,(H
    ,29,30,31);
    BWZJBXAPRCVCKQ-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(
    =O)N5CCC(CC5)N6CCCC6; O=C(N1CCC(CC1)N2CC
    CC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3;
    C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c
    (s4)cccc5)=O)N6CCCC6    		 (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
    39172 V18 1 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c23-1
    7-19(8-14(9-19)12-5-3-6-1
    2)21-18(24)22(17)16-11-20
    -10-13-4-1-2-7-15(13)16/h
    1-2,4,7,10-12,14H,3,5-6,8
    -9H2,(H,21,24)/t14-,19-;
    YKGOQXICHYEMJW-QUWSVYMGSA-N    		 c1ccc2c(c1)cncc2N3C(=O)C4(CC(C4)C5CCC5)N
    C3=O; O=C1N[C]2(C[CH](C2)C3CCC3)C(=O)N1c
    4cncc5ccccc45; O=C1N[C@@]2(C[C@H](C2)C3C
    CC3)C(=O)N1c4cncc5ccccc45    		 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
    39173 V19 2 C21 H19 Br N2 O5 InChI=1S/C21H19BrN2O5/c22
    -14-7-5-13(6-8-14)19-15-3
    -1-2-4-16(15)21(27)24(23-
    19)12-29-17-9-10-28-18(11
    -25)20(17)26/h1-10,17-18,
    20,25-26H,11-12H2/t17-,18
    -,20-/m1/s1;
    NMCPEIVYVRUQEU-QWFCFKBJSA-N    		 OC[CH]1OC=C[CH](OCN2N=C(c3ccc(Br)cc3)c4c
    cccc4C2=O)[CH]1O; c1ccc2c(c1)C(=NN(C2=O)
    CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)c4ccc(cc
    4)Br; c1ccc2c(c1)C(=NN(C2=O)COC3C=COC(C3
    O)CO)c4ccc(cc4)Br; OC[C@H]1OC=C[C@@H](OC
    N2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[C@H]1O    		 4-(4-bromophenyl)-2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]phthalazin-1-one
    39174 V1A 6 C8 H15 N2 O3 S2 InChI=1S/C8H16N2O3S2/c1-7
    (2)6(14-15(5,12)13)9-8(3,
    4)10(7)11/h11H,1-5H3;
    GGUBULNJTWFONN-UHFFFAOYSA-N    		 CC1(C(=NC(N1[O])(C)C)SS(=O)(=O)C)C; CC1(
    C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]; ON1C(C
    (SS(=O)(=O)C)=NC1(C)C)(C)C    		 S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
    39175 V1B 1 C21 H17 N3 O2 InChI=1S/C21H17N3O2/c25-1
    9-21(10-16(11-21)14-6-2-1
    -3-7-14)23-20(26)24(19)18
    -13-22-12-15-8-4-5-9-17(1
    5)18/h1-9,12-13,16H,10-11
    H2,(H,23,26)/t16-,21+;
    BWBPGOKJGLWQEA-NBEIKUQISA-N    		 c1ccc(cc1)C2CC3(C2)C(=O)N(C(=O)N3)c4cncc
    5c4cccc5; O=C1N[C@]2(C[C@H](C2)c3ccccc3)
    C(=O)N1c4cncc5ccccc45; O=C1N[C]2(C[CH](C
    2)c3ccccc3)C(=O)N1c4cncc5ccccc45    		 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
    39176 V1C 0 C16 H21 N3 O2 InChI=1S/C16H21N3O2/c1-11
    (2)9-19-10-14(8-18-19)13-
    5-3-12(4-6-13)7-15(17)16(
    20)21/h3-6,8,10-11,15H,7,
    9,17H2,1-2H3,(H,20,21)/t1
    5-/m0/s1;
    DJUGBYILAINPAZ-HNNXBMFYSA-N    		 CC(C)Cn1cc(cn1)c2ccc(cc2)C[C@@H](C(=O)O)
    N; CC(C)Cn1cc(cn1)c2ccc(cc2)CC(C(=O)O)N;
    CC(C)Cn1cc(cn1)c2ccc(C[C@H](N)C(O)=O)cc
    2; CC(C)Cn1cc(cn1)c2ccc(C[CH](N)C(O)=O)c
    c2    		 (2S)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
    39177 V1D 3 C24 H30 F N5 O4 InChI=1S/C24H30FN5O4/c1-3
    0-14-16(15-30)23(31)28-19
    (9-3-2-6-11-24(32,33)21-1
    0-12-34-29-21)22-26-13-20
    (27-22)17-7-4-5-8-18(17)2
    5/h4-5,7-8,10,12-13,16,19
    ,32-33H,2-3,6,9,11,14-15H
    2,1H3,(H,26,27)(H,28,31)/
    t19-/m0/s1;
    KTQGXHKWGKIKPU-IBGZPJMESA-N    		 CN1CC(C1)C(=O)N[CH](CCCCCC(O)(O)c2ccon2)
    c3[nH]cc(n3)c4ccccc4F; CN1CC(C1)C(=O)N[C
    @@H](CCCCCC(O)(O)c2ccon2)c3[nH]cc(n3)c4c
    cccc4F; CN1CC(C1)C(=O)NC(CCCCCC(c2ccon2)
    (O)O)c3[nH]cc(n3)c4ccccc4F; CN1CC(C1)C(=
    O)N[C@@H](CCCCCC(c2ccon2)(O)O)c3[nH]cc(n
    3)c4ccccc4F; Fc1ccccc1c2cnc(n2)C(NC(C3CN
    (C)C3)=O)CCCCCC(c4ccon4)(O)O    		 N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
    39178 V1E
    ZINC000004301114    		 1 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-8-4
    -6-9(7-5-8)13(11,12)10(2)
    3/h4-7H,1-3H3;
    WZKOKGOAHBIPCI-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)
    S(=O)(=O)N(C)C    		 ~{N},~{N},4-trimethylbenzenesulfonamide
    39179 V1F
    ZINC000209031236    		 7 C21 H19 F3 N2 O4 S2 InChI=1S/C21H19F3N2O4S2/c
    22-16-17(23)21(31(27,28)1
    2-11-14-7-3-1-4-8-14)19(1
    8(24)20(16)32(25,29)30)26
    -13-15-9-5-2-6-10-15/h1-1
    0,26H,11-13H2,(H2,25,29,3
    0);
    IMGFYVAVEMQCNT-UHFFFAOYSA-N    		 c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=
    O)(=O)N)F)NCc3ccccc3; N[S](=O)(=O)c1c(F)
    c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3cc
    ccc3; O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1cccc
    c1)S(=O)(=O)N)CCc3ccccc3    		 3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
    39180 V1G
    CHEMBL4634904    		 1 C28 H27 F2 N5 O4 InChI=1S/C28H27F2N5O4/c1-
    28(2,3)16-7-14-11-32-35(2
    7(39)23(14)21(30)9-16)24-
    19(13-36)17(5-6-31-24)15-
    8-22(26(38)34(4)12-15)33-
    25(37)18-10-20(18)29/h5-9
    ,11-12,18,20,36H,10,13H2,
    1-4H3,(H,33,37)/t18-,20+/
    m1/s1;
    SEGFWFQHVPYNMS-QUCCMNQESA-N    		 CN1C=C(C=C(NC(=O)[CH]2C[CH]2F)C1=O)c3ccn
    c(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO; C
    C(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(c
    cn3)C4=CN(C(=O)C(=C4)NC(=O)C5CC5F)C)CO;
    CN1C=C(C=C(NC(=O)[C@@H]2C[C@@H]2F)C1=O)c
    3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3C
    O; CC(c4cc(F)c5C(=O)N(c3c(c(C=2C=C(NC(=O
    )C1C(C1)F)C(=O)N(C=2)C)ccn3)CO)N=Cc5c4)(
    C)C; CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c
    3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)[C@@H]5
    C[C@@H]5F)C)CO    		 (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
    39181 V1H 1 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-9-
    3-5-11(6-4-9)16(13,14)12-
    7-10(8-12)15-2/h3-6,10H,7
    -8H2,1-2H3;
    FVWRQPKSKSFJCP-UHFFFAOYSA-N    		 COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2; Cc1ccc
    (cc1)S(=O)(=O)N2CC(C2)OC    		 3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
    39182 V1I
    ZINC000095458689    		 1 C10 H16 N2 O InChI=1S/C10H16N2O/c1-2-7
    -12(9-5-6-9)10(13)11-8-3-
    4-8/h2,8-9H,1,3-7H2,(H,11
    ,13);
    YEPCUYUBKYDNRR-UHFFFAOYSA-N    		 C=CCN(C1CC1)C(=O)NC2CC2; O=C(NC1CC1)N(CC
    =C)C1CC1    		 N,N'-dicyclopropyl-N-(prop-2-en-1-yl)urea
    39183 V1J 0 C33 H68 O17 InChI=1S/C33H68O17/c34-2-
    1-4-36-6-8-38-10-12-40-14
    -16-42-18-20-44-22-24-46-
    26-28-48-30-32-50-33-31-4
    9-29-27-47-25-23-45-21-19
    -43-17-15-41-13-11-39-9-7
    -37-5-3-35/h34-35H,1-33H2;
    UQGCHKWTTDVZHM-UHFFFAOYSA-N    		 C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCCO; C(CO)COCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCO; OCCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO    		 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
    39184 V1K 1 C15 H13 Cl N2 O3 S InChI=1S/C15H13ClN2O3S/c1
    -10-3-6-12(7-4-10)22(19,2
    0)18-14-9-11(21-2)5-8-13(
    14)17-15(18)16/h3-9H,1-2H
    3;
    WYUZKMIXXDZEOS-UHFFFAOYSA-N    		 COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)
    cc3; Cc1ccc(cc1)S(=O)(=O)n2c3cc(ccc3nc2C
    l)OC    		 2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
    39185 V1L
    CHEMBL12193
    ZINC000003860817    		 5 C5 H9 N O InChI=1S/C5H9NO/c7-5-3-1-
    2-4-6-5/h1-4H2,(H,6,7);
    XUWHAWMETYGRKB-UHFFFAOYSA-N    		 C1CCNC(=O)C1; O=C1CCCCN1 piperidin-2-one;
    valerolactam
    39186 V1M 4 C16 H17 N O4 InChI=1S/C16H17NO4/c1-11-
    8-13(19-2)5-7-15(11)21-10
    -12-4-6-14(17-9-12)16(18)
    20-3/h4-9H,10H2,1-3H3;
    UCQHQVIAEYFBHN-UHFFFAOYSA-N    		 Cc1cc(OC)ccc1OCc2ccc(nc2)C(=O)OC; COC(=O
    )c1ccc(COc2ccc(OC)cc2C)cn1; Cc1cc(ccc1OC
    c2ccc(nc2)C(=O)OC)OC    		 methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate
    39187 V1N
    ZINC000098209517    		 2 C19 H21 N6 O7 P InChI=1S/C19H21N6O7P/c20-
    16-13-17(23-8-22-16)25(9-
    24-13)18-14(26)15(27)19(3
    1-18)32-33(28,29)30-6-5-1
    0-7-21-12-4-2-1-3-11(10)1
    2/h1-4,7-9,14-15,18-19,21
    ,26-27H,5-6H2,(H,28,29)(H
    2,20,22,23)/t14-,15-,18-,
    19+/m1/s1;
    OLRAQXYDQRFQTA-RGCFKVTRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](O[P](O)(=O)OC
    Cc4c[nH]c5ccccc45)[CH](O)[CH]3O; Nc1ncnc
    2n(cnc12)[C@@H]3O[C@@H](O[P](O)(=O)OCCc4
    c[nH]c5ccccc45)[C@H](O)[C@H]3O; c1ccc2c(
    c1)c(c[nH]2)CCOP(=O)(O)O[C@H]3[C@@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; O=P(O)(
    OC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OCCc5c4cc
    ccc4nc5; c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)
    OC3C(C(C(O3)n4cnc5c4ncnc5N)O)O    		 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
    39188 V1O 2 C17 H19 Br N2 O4 InChI=1S/C17H19BrN2O4/c1-
    22-15-5-4-11(8-14(15)21)1
    9-20-12-9-16(23-2)13(6-7-
    18)17(10-12)24-3/h4-5,8-1
    0,21H,6-7H2,1-3H3;
    WFYMKGBDLFAINQ-UHFFFAOYSA-N    		 COc1ccc(cc1O)N=Nc2cc(c(c(c2)OC)CCBr)OC;
    COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2    		 5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
    39189 V1P 6 C24 H35 N5 O4 InChI=1S/C24H35N5O4/c1-3-
    24(32,33)13-9-5-8-12-18(2
    6-23(31)17-14-29(2)15-17)
    19-20(21(25)30)28-22(27-1
    9)16-10-6-4-7-11-16/h4,6-
    7,10-11,17-18,32-33H,3,5,
    8-9,12-15H2,1-2H3,(H2,25,
    30)(H,26,31)(H,27,28)/t18
    -/m0/s1;
    MYVMGGDKZVVQFO-SFHVURJKSA-N    		 CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[n
    H]c(nc2C(N)=O)c3ccccc3; CCC(CCCCC[C@@H](
    c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(
    C3)C)(O)O; CCC(CCCCCC(c1c(nc([nH]1)c2ccc
    cc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O; CCC(O)(
    O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(nc2C
    (N)=O)c3ccccc3; O=C(C1CN(C)C1)NC(CCCCCC(
    CC)(O)O)c3nc(c2ccccc2)nc3C(N)=O    		 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide
    39190 V1Q
    ZINC000002780956    		 1 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c1-9
    -3-5-10(6-4-9)17(15,16)13
    -11-7-8-14(2)12-11/h3-8H,
    1-2H3,(H,12,13);
    TWGSHKAINVZRCA-UHFFFAOYSA-N    		 Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1; Cc1cc
    c(cc1)S(=O)(=O)Nc2ccn(n2)C    		 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
    39191 V1S 3 C28 H38 F N5 O3 InChI=1S/C28H38FN5O3/c1-3
    -28(36,37)12-6-4-5-7-22(3
    2-26(35)21-17-27(21)13-15
    -34(2)16-14-27)24-23(18-3
    0)31-25(33-24)19-8-10-20(
    29)11-9-19/h8-11,21-22,36
    -37H,3-7,12-17H2,1-2H3,(H
    ,31,33)(H,32,35)/t21-,22+
    /m1/s1;
    HQQQLMWKYHVCDC-YADHBBJMSA-N    		 N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C
    )CC3)C4)=O)CCCCCC(CC)(O)O; CCC(O)(O)CCCC
    C[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]
    c3C#N)c4ccc(F)cc4; CCC(O)(O)CCCCC[C@H](N
    C(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)
    c4ccc(F)cc4; CCC(CCCCCC(c1c([nH]c(n1)c2c
    cc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O;
    CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)
    F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O    		 (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
    39192 V1T
    CHEMBL1487662
    ZINC000000812404    		 1 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-12
    -7-4-3-6(9(11)14)5-8(7)13
    (2)10(12)15/h3-5H,1-2H3,(
    H2,11,14);
    BRBLVCVSNVSPMT-UHFFFAOYSA-N    		 O=C(c1ccc2c(c1)N(C(=O)N2C)C)N; CN1C(=O)N
    (C)c2cc(ccc12)C(N)=O; CN1c2ccc(cc2N(C1=O
    )C)C(=O)N    		 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
    39193 V1U
    ZINC000012403760    		 1 C10 H12 O4 InChI=1S/C10H12O4/c1-13-6
    -7-14-9-5-3-2-4-8(9)10(11
    )12/h2-5H,6-7H2,1H3,(H,11
    ,12);
    LRIXKEQGKQFQAO-UHFFFAOYSA-N    		 COCCOc1ccccc1C(=O)O; COCCOc1ccccc1C(O)=O
    ; O=C(O)c1ccccc1OCCOC    		 2-(2-methoxyethoxy)benzoic acid
    39194 V1V
    ZINC000035050455    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-2-3-
    4(7)5(8)6(9)10/h4-5,8H,2-
    3,7H2,1H3,(H,9,10)/t4-,5-
    /m0/s1;
    OIFGOYXLBOWNGQ-WHFBIAKZSA-N    		 CCC[C@H](N)[C@H](O)C(O)=O; CCCC(N)C(O)C(
    O)=O; CCC[C@@H]([C@@H](C(=O)O)O)N; CCC[C
    H](N)[CH](O)C(O)=O; CCCC(C(C(=O)O)O)N    		 (2S,3S)-3-amino-2-hydroxyhexanoic acid
    39195 V1W 1 C28 H21 N3 O5 InChI=1S/C28H21N3O5/c32-2
    0-9-6-18(7-10-20)16-28(36
    -35)27(34)31-24-13-8-19-1
    5-21(33)11-12-22(19)25(24
    )29-23(26(31)30-28)14-17-
    4-2-1-3-5-17/h1-13,15,32-
    33,35H,14,16H2/t28-/m0/s1;
    ZSLLQPODRCGPLM-NDEPHWFRSA-N    		 OO[C]1(Cc2ccc(O)cc2)N=C3N(C1=O)c4ccc5cc(
    O)ccc5c4N=C3Cc6ccccc6; c1ccc(cc1)CC2=Nc3
    c4ccc(cc4ccc3N5C2=N[C@@](C5=O)(Cc6ccc(cc
    6)O)OO)O; OO[C@]1(Cc2ccc(O)cc2)N=C3N(C1=
    O)c4ccc5cc(O)ccc5c4N=C3Cc6ccccc6; c1ccc(
    cc1)CC2=Nc3c4ccc(cc4ccc3N5C2=NC(C5=O)(Cc
    6ccc(cc6)O)OO)O    		 v-coelenterazine
    39196 V1X 1 C17 H14 Cl2 F3 N3 O4 InChI=1S/C17H14Cl2F3N3O4/
    c18-8-5-12(19)10(3-4-26)1
    3(6-8)24-16(28)25-14-7-9(
    29-17(20,21)22)1-2-11(14)
    15(23)27/h1-2,5-7,26H,3-4
    H2,(H2,23,27)(H2,24,25,28
    );
    ZBQIFPAPLDHKHL-UHFFFAOYSA-N    		 c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2CCO
    )Cl)Cl)C(=O)N; NC(=O)c1ccc(OC(F)(F)F)cc1
    NC(=O)Nc2cc(Cl)cc(Cl)c2CCO    		 2-[[3,5-bis(chloranyl)-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide;
    2-[[3,5-dichloro-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethoxy)benzamide
    39197 V1Y
    CHEMBL3977543
    DB17568    		 1 C23 H16 Cl F N6 O S InChI=1S/C23H16ClFN6OS/c1
    -11-5-6-13-12(7-8-27-22(1
    3)30-16-4-2-3-15(24)17(16
    )25)18(11)31-23(32)14-9-3
    3-20-19(14)28-10-29-21(20
    )26/h2-10H,1H3,(H,27,30)(
    H,31,32)(H2,26,28,29);
    KVCQTKNUUQOELD-UHFFFAOYSA-N    		 c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5
    c4c(c(ncn4)N)sc5)=O)C; Cc1ccc2c(Nc3cccc(
    Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45; Cc
    1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cc
    cc(c5F)Cl    		 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide;
    Belvarafenib
    39198 V1Z 4 C19 H22 N4 O2 S InChI=1S/C19H22N4O2S/c1-1
    4-5-6-16(17-13-22-9-3-4-1
    5(2)19(22)21-17)12-18(14)
    26(24,25)23-10-7-20-8-11-
    23/h3-6,9,12-13,20H,7-8,1
    0-11H2,1-2H3;
    VEQQFFCWFKIQSW-UHFFFAOYSA-N    		 Cc1cccn2c1nc(c2)c3ccc(c(c3)S(=O)(=O)N4CC
    NCC4)C; Cc1cccn2cc(nc12)c3ccc(C)c(c3)[S]
    (=O)(=O)N4CCNCC4    		 8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine
    39199 V20
    ZINC000058649986    		 1 C13 H22 N2 O7 S2 InChI=1S/C13H22N2O7S2/c1-
    24-6-9(12(19)20)22-13(21)
    8(5-23)15-10(16)4-2-3-7(1
    4)11(17)18/h7-9,23H,2-6,1
    4H2,1H3,(H,15,16)(H,17,18
    )(H,19,20)/t7-,8-,9+/m0/s
    1;
    ZBJXRZZOCYDPEK-XHNCKOQMSA-N    		 CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O
    )N; CSC[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O
    )CCC[C@@H](C(=O)O)N; CSC[C@@H](OC(=O)[C@
    H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O; O=
    C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC
    ; CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)
    C(O)=O)C(O)=O    		 N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE
    39200 V21
    CHEMBL395543
    ZINC000072187330    		 1 C9 H8 N4 O2 S3 InChI=1S/C9H8N4O2S3/c1-16
    -9-8-11-6-3-2-5(18(10,14)
    15)4-7(6)13(8)12-17-9/h2-
    4H,1H3,(H2,10,14,15);
    RQMLRBLXFGMTFD-UHFFFAOYSA-N    		 CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O;
    CSC1=S=Nn2c1nc3c2cc(cc3)S(=O)(=O)N    		 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide
    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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