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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    40201
    V5T
    CHEMBL48082
    ZINC000001864765    		 1 C12 H10 N4 InChI=1S/C12H10N4/c13-12-
    14-6-5-11(16-12)9-7-15-10
    -4-2-1-3-8(9)10/h1-7,15H,
    (H2,13,14,16);
    QNMZWFNNJMGJPU-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N; Nc1nccc
    (n1)c2c[nH]c3ccccc23    		 4-(1~{H}-indol-3-yl)pyrimidin-2-amine
    40202
    V5U    		 1 C22 H23 F3 N8 O3 InChI=1S/C22H23F3N8O3/c1-
    35-17-11-33(8-5-12(17)26)
    15-4-7-28-9-13(15)32-21(3
    4)19-20(27)30-10-14(31-19
    )18-16(3-2-6-29-18)36-22(
    23,24)25/h2-4,6-7,9-10,12
    ,17H,5,8,11,26H2,1H3,(H2,
    27,30)(H,32,34)/t12-,17+/
    m0/s1;
    FEFAAFLIBQXOAO-YVEFUNNKSA-N    		 CO[C@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3c(
    ncc(n3)c4c(cccn4)OC(F)(F)F)N; FC(F)(F)Oc
    1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(
    N)C(C1)OC; COC1CN(CCC1N)c2ccncc2NC(=O)c3
    c(ncc(n3)c4c(cccn4)OC(F)(F)F)N; CO[CH]1C
    N(CC[CH]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4nc
    ccc4OC(F)(F)F; CO[C@@H]1CN(CC[C@@H]1N)c2
    ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F    		 (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide
    40203
    V5V
    CHEMBL5095233    		 4 C24 H26 F2 N10 O8 P2 S2 InChI=1S/C24H26F2N10O8P2S
    2/c25-13-17-11-5-39-46(38
    ,48)44-18-12(6-40-45(37,4
    7)43-17)42-24(14(18)26)36
    -10-34-16-20(30-8-32-22(1
    6)36)28-4-2-1-3-27-19-15-
    21(31-7-29-19)35(9-33-15)
    23(13)41-11/h1-2,7-14,17-
    18,23-24H,3-6H2,(H,37,47)
    (H,38,48)(H,27,29,31)(H,2
    8,30,32)/b2-1+/t11-,12-,1
    3-,14-,17-,18-,23-,24-,45
    -,46+/m1/s1;
    YQSAUMRQALUWNS-VUCARUFASA-N    		 F[CH]1[CH]2O[P](S)(=O)OC[CH]3O[CH]4[CH](
    F)[CH]3O[P](S)(=O)OC[CH]2O[CH]1n5cnc6c(N
    CC=CCNc7ncnc8n4cnc78)ncnc56; F[C@@H]1[C@
    @H]2O[P@](S)(=O)OC[C@H]3O[C@@H]4[C@H](F)
    [C@@H]3O[P@@](S)(=O)OC[C@H]2O[C@H]1n5cnc
    6c(NC\C=C\CNc7ncnc8n4cnc78)ncnc56; c1nc2
    c3c(n1)n(cn3)C4C(C5C(O4)COP(=O)(OC6C(COP
    (=O)(O5)S)OC(C6F)n7cnc8c7ncnc8NCC=CCN2)S
    )F; n1cn5c2ncnc(c12)NCC=CCNc8c3c(n(cn3)C
    7C(C6OP(S)(OCC4C(C(F)C5O4)OP(S)(=O)OCC6O
    7)=O)F)ncn8; c1nc2c3c(n1)n(cn3)[C@H]4[C@
    @H]([C@H]5[C@H](O4)CO[P@](=O)(O[C@@H]6[C
    @@H](CO[P@@](=O)(O5)S)O[C@H]([C@@H]6F)n7
    cnc8c7ncnc8NC/C=C/CN2)S)F    		 (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name)
    40204
    V5W
    CHEMBL2312304
    ZINC000095596939    		 4 C23 H28 Cl2 N6 O3 InChI=1S/C23H28Cl2N6O3/c2
    4-16-6-7-19(25)15(12-16)1
    3-27-22-28-14-18(20(30-22
    )29-17-4-1-2-5-17)21(32)2
    6-8-3-9-31-10-11-34-23(31
    )33/h6-7,12,14,17H,1-5,8-
    11,13H2,(H,26,32)(H2,27,2
    8,29,30);
    XYASHXPUZJDWIO-UHFFFAOYSA-N    		 Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)
    c(NC4CCCC4)n2)c1; c1cc(c(cc1Cl)CNc2ncc(c
    (n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Cl    		 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
    2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
    71552942
    40205
    V5X
    ZINC000016052583    		 4 C36 H41 N5 O5 InChI=1S/C36H41N5O5/c1-23
    -28(29-21-25(46-2)17-18-3
    1(29)38-23)22-34(43)39-32
    (15-7-4-8-16-33(42)41-45)
    36(44)37-20-19-27-26-13-9
    -10-14-30(26)40-35(27)24-
    11-5-3-6-12-24/h3,5-6,9-1
    4,17-18,21,32,38,40,45H,4
    ,7-8,15-16,19-20,22H2,1-2
    H3,(H,37,44)(H,39,43)(H,4
    1,42)/t32-/m1/s1;
    VBWCMILVHANAGG-JGCGQSQUSA-N    		 O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5
    c4cc(OC)ccc4nc5C)CCCCCC(=O)NO; Cc1c(c2cc
    (ccc2[nH]1)OC)CC(=O)NC(CCCCCC(=O)NO)C(=O
    )NCCc3c4ccccc4[nH]c3c5ccccc5; COc1ccc2[n
    H]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)N
    CCc3c([nH]c4ccccc34)c5ccccc5)c2c1; COc1c
    cc2[nH]c(C)c(CC(=O)N[CH](CCCCCC(=O)NO)C(
    =O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1; C
    c1c(c2cc(ccc2[nH]1)OC)CC(=O)N[C@H](CCCCC
    C(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5    		 (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE
    40206
    V5Y
    ZINC000003860530    		 2 C6 H12 N2 O InChI=1S/C6H12N2O/c7-6(9)
    5-1-3-8-4-2-5/h5,8H,1-4H2
    ,(H2,7,9);
    DPBWFNDFMCCGGJ-UHFFFAOYSA-N    		 C1CNCCC1C(=O)N; NC(=O)C1CCNCC1 piperidine-4-carboxamide
    40207
    V5Z    		 0 C22 H25 N4 O5 InChI=1S/C22H24N4O5/c1-26
    (2,3)16-8-6-15(7-9-16)25-
    20(13-23-29)24-17(22(25)2
    8)10-14-11-18(30-4)21(27)
    19(12-14)31-5/h6-13H,1-5H
    3,(H-,23,24,27,28,29)/p+1;
    GYWNIEJGWAVLAZ-UHFFFAOYSA-O    		 C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c(
    c3)OC)O)OC)C2=O)C=NO; COc1cc(cc(OC)c1O)C
    =C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C
    ; COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\
    2=O)c3ccc(cc3)[N+](C)(C)C; C[N+](C)(C)c1
    ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC)
    /C2=O)/C=N\O    		 DMHBO+;
    [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium
    40208
    V60
    ZINC000070227001    		 2 C8 H13 N3 O InChI=1S/C8H13N3O/c1-6(2)
    5-9-8(12)7-3-4-10-11-7/h3
    -4,6H,5H2,1-2H3,(H,9,12)(
    H,10,11);
    GXCQKWVJCHWJQZ-UHFFFAOYSA-N    		 CC(C)CNC(=O)c1cc[nH]n1 ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide
    40209
    V61    		 0 C9 H6 F4 I N O2 InChI=1S/C9H6F4INO2/c10-4
    -2(1-3(15)9(16)17)5(11)7(
    13)8(14)6(4)12/h3H,1,15H2
    ,(H,16,17)/t3-/m0/s1;
    SLQALVZLWIWJLN-VKHMYHEASA-N    		 N[CH](Cc1c(F)c(F)c(I)c(F)c1F)C(O)=O; N[C
    @@H](Cc1c(F)c(F)c(I)c(F)c1F)C(O)=O; C(c1
    c(c(c(c(c1F)F)I)F)F)[C@@H](C(=O)O)N; C(c
    1c(c(c(c(c1F)F)I)F)F)C(C(=O)O)N; c1(c(c(
    c(c(c1F)CC(N)C(O)=O)F)F)I)F    		 2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
    40210
    V62
    CHEMBL4876584    		 4 C25 H32 Br2 N6 O3 InChI=1S/C25H32Br2N6O3/c1
    -16-12-21(27)17(13-20(16)
    26)14-29-24-30-15-19(22(3
    2-24)31-18-6-3-2-4-7-18)2
    3(34)28-8-5-9-33-10-11-36
    -25(33)35/h12-13,15,18H,2
    -11,14H2,1H3,(H,28,34)(H2
    ,29,30,31,32);
    QHKXMFBRQDFRSF-UHFFFAOYSA-N    		 Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=
    O)NCCCN4CCOC4=O)Br; Cc1cc(Br)c(CNc2ncc(C
    (=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br    		 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
    40211
    V63
    CHEMBL1947049
    ZINC000101644892    		 9 C14 H17 N O2 InChI=1S/C14H17NO2/c16-14
    (10-4-2-1-3-5-10)17-13-8-
    11-6-7-12(9-13)15-11/h1-5
    ,11-13,15H,6-9H2/t11-,12+
    ,13+;
    AZHSHGVBEAPALY-ITGUQSILSA-N    		 c1ccc(cc1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3;
    c1ccc(cc1)C(=O)OC2CC3CCC(C2)N3; O=C(OC1
    C[C@H]2CC[C@@H](C1)N2)c3ccccc3; O=C(OC1C
    [CH]2CC[CH](C1)N2)c3ccccc3    		 [(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    40212
    V64
    ZINC000263620457    		 1 C29 H48 N6 O7 InChI=1S/C29H48N6O7/c1-29
    (2,3)42-28(40)33-21-13-15
    -25-35-34-24(41-25)11-7-8
    -16-30-23(37)14-12-20(18-
    36)31-27(39)22(32-26(21)3
    8)17-19-9-5-4-6-10-19/h19
    -22,36H,4-18H2,1-3H3,(H,3
    0,37)(H,31,39)(H,32,38)(H
    ,33,40)/t20-,21-,22-/m0/s
    1;
    GGHACTZVDKMERX-FKBYEOEOSA-N    		 CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC
    [C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn
    2; O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCC
    CCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3; CC(C)
    (C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(
    =O)C(NC1=O)CC3CCCCC3)CO; CC(C)(C)OC(=O)N
    [C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O
    )[C@@H](NC1=O)CC3CCCCC3)CO; CC(C)(C)OC(=
    O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O
    )[CH](CC3CCCCC3)NC1=O)nn2    		 tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
    40213
    V65
    ZINC000098209519    		 6 C21 H27 Cl N6 O2 InChI=1S/C21H27ClN6O2/c22
    -16-8-6-15(7-9-16)14-28(1
    7-4-2-1-3-5-17)21-25-19(1
    8(23)29)24-20(26-21)27-10
    -12-30-13-11-27/h6-9,17H,
    1-5,10-14H2,(H2,23,29);
    WEJFTJFUONLSMW-UHFFFAOYSA-N    		 Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC
    3)C4CCCCC4; NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl
    )cc2)C3CCCCC3)N4CCOCC4; c1cc(ccc1CN(c2nc
    (nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl    		 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide
    40214
    V66
    ZINC000263620763    		 1 C30 H50 N6 O7 InChI=1S/C30H50N6O7/c1-30
    (2,3)43-29(41)34-22-14-16
    -26-36-35-25(42-26)12-8-5
    -9-17-31-24(38)15-13-21(1
    9-37)32-28(40)23(33-27(22
    )39)18-20-10-6-4-7-11-20/
    h20-23,37H,4-19H2,1-3H3,(
    H,31,38)(H,32,40)(H,33,39
    )(H,34,41)/t21-,22-,23-/m
    0/s1;
    MQJMFPBPVUONNJ-VABKMULXSA-N    		 CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(
    =O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)
    CO; CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCCNC(
    =O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO; CC(C)
    (C)OC(=O)N[CH]1CCc2oc(CCCCCNC(=O)CC[CH](
    CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2; O=C(O
    C(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(N
    CCCCCc3nnc(CC2)o3)=O)CO)=O; CC(C)(C)OC(=
    O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)N
    C(=O)[C@H](CC3CCCCC3)NC1=O)nn2    		 tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
    40215
    V67
    CHEMBL4867353    		 8 C15 H9 F2 N5 O3 InChI=1S/C15H9F2N5O3/c16-
    9-5-8(15(24)25)12(6-10(9)
    17)19-14(23)11-1-2-13(21-
    20-11)22-4-3-18-7-22/h1-7
    H,(H,19,23)(H,24,25);
    WEBVQIJGIZVRGA-UHFFFAOYSA-N    		 n1(cncc1)c2nnc(cc2)C(Nc3c(cc(c(c3)F)F)C(
    O)=O)=O; c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O
    )F)F)n3ccnc3; OC(=O)c1cc(F)c(F)cc1NC(=O)
    c2ccc(nn2)n3ccnc3    		 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
    40216
    V68
    ZINC000098209520    		 1 C26 H32 N6 O InChI=1S/C26H32N6O/c1-17(
    2)15-33-22-7-6-19-12-21(5
    -4-20(19)13-22)24-23-25(2
    7)28-16-29-26(23)32(30-24
    )14-18-8-10-31(3)11-9-18/
    h4-7,12-13,16-18H,8-11,14
    -15H2,1-3H3,(H2,27,28,29);
    GOKRPYKIPRDTFC-UHFFFAOYSA-N    		 n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4
    )CC5CCN(C)CC5)N; CC(C)COc1ccc2cc(ccc2c1)
    c3nn(CC4CCN(C)CC4)c5ncnc(N)c35; CC(C)COc
    1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC
    5)C)N    		 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
    40217
    V69
    ZINC000584905710    		 1 C23 H43 N3 O5 InChI=1S/C23H43N3O5/c1-4-
    5-7-10-19-11-8-6-9-14-24-
    21(28)13-12-18(16-27)25-2
    2(29)20(15-17(2)3)26-23(3
    0)31-19/h17-20,27H,4-16H2
    ,1-3H3,(H,24,28)(H,25,29)
    (H,26,30)/t18-,19+,20-/m0
    /s1;
    RKQBXGIWUUASPA-ZCNNSNEGSA-N    		 CCCCCC1CCCCCNC(=O)CCC(NC(=O)C(NC(=O)O1)C
    C(C)C)CO; CCCCC[C@@H]1CCCCCNC(=O)CC[C@H]
    (NC(=O)[C@@H](NC(=O)O1)CC(C)C)CO; CCCCC[
    C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H]
    (CC(C)C)NC(=O)O1; CCCCCC1CCCCCNC(CCC(NC(
    C(NC(O1)=O)CC(C)C)=O)CO)=O; CCCCC[CH]1CC
    CCCNC(=O)CC[CH](CO)NC(=O)[CH](CC(C)C)NC(
    =O)O1    		 (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
    40218
    V6A    		 2 C17 H13 F6 N7 O InChI=1S/C17H13F6N7O/c18-
    16(19,20)11-5-10(6-12(7-1
    1)17(21,22)23)15-26-9-30(
    29-15)4-1-14(31)28-27-13-
    8-24-2-3-25-13/h2-3,5-9H,
    1,4H2,(H,25,27)(H,28,31);
    SRMSVLNNUIPUGA-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O
    )NNc3cnccn3)n2; c1cnc(cn1)NNC(=O)CCn2cnc
    (n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; c3n(CC
    C(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C
    (F)(F)F)n3    		 selinexor, bound form;
    3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
    40219
    V6B
    CHEMBL4850857    		 4 C24 H30 Br2 N6 O3 InChI=1S/C24H30Br2N6O3/c1
    -15-11-20(26)16(12-19(15)
    25)13-28-23-29-14-18(21(3
    1-23)30-17-5-2-3-6-17)22(
    33)27-7-4-8-32-9-10-35-24
    (32)34/h11-12,14,17H,2-10
    ,13H2,1H3,(H,27,33)(H2,28
    ,29,30,31);
    BPLPIBNWDLPUKP-UHFFFAOYSA-N    		 Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(
    NC4CCCC4)n2)cc1Br; Cc1cc(c(cc1Br)CNc2ncc
    (c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Br    		 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
    40220
    V6C
    CHEMBL1725693
    ZINC000000411422    		 1 C8 H8 N4 O InChI=1S/C8H8N4O/c1-13-8-
    4-2-3-7(5-8)12-6-9-10-11-
    12/h2-6H,1H3;
    MDTADZVGCMQTQW-UHFFFAOYSA-N    		 COc1cccc(c1)n2cnnn2 1-(3-methoxyphenyl)-1,2,3,4-tetrazole
    40221
    V6D    		 1 C30 H43 N3 O4 S InChI=1S/C30H43N3O4S/c1-2
    1(14-15-33(5)6)10-11-23(3
    )17-27-19-28-32-26(20-38-
    28)13-12-25(31)18-30(35)3
    6-24(4)16-22(2)8-7-9-29(3
    4)37-27/h7-11,14,17,20,24
    -25,27H,12-13,15-16,18-19
    ,31H2,1-6H3/b9-7-,11-10+,
    21-14+,22-8+,23-17+/t24-,
    25+,27+/m0/s1;
    OKCOLQKYUABEJR-GFYARHHKSA-N    		 C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1
    )C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)
    C; C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH
    ](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C;
    CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O)
    O1)N)C=C(C)C=CC(=CCN(C)C)C)C; C[C@H]1C\C
    (=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)C
    C(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C;
    C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2
    )CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN
    (C)C)/C)/C    		 (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione;
    des-methyl Pateamine A
    40222
    V6E    		 4 C24 H30 Cl2 N6 O2 InChI=1S/C24H30Cl2N6O2/c2
    5-19-9-8-16(13-20(19)26)1
    4-28-24-29-15-18(22(31-24
    )30-17-5-1-2-6-17)23(34)2
    7-10-4-12-32-11-3-7-21(32
    )33/h8-9,13,15,17H,1-7,10
    -12,14H2,(H,27,34)(H2,28,
    29,30,31);
    YQQNQEYAEXRCJS-UHFFFAOYSA-N    		 Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4
    CCCC4)n2)cc1Cl; c1cc(c(cc1CNc2ncc(c(n2)N
    C3CCCC3)C(=O)NCCCN4CCCC4=O)Cl)Cl    		 4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
    40223
    V6F
    CHEMBL3108877    		 4 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c1-5(1
    1)10-4-6(12)3-7(10)8(13)9
    -2/h6-7,12H,3-4H2,1-2H3,(
    H,9,13)/t6-,7+/m1/s1;
    XAZYBLFYZNUKHD-RQJHMYQMSA-N    		 CC(=O)N1CC(CC1C(=O)NC)O; CC(=O)N1C[C@@H]
    (C[C@H]1C(=O)NC)O; CNC(=O)[CH]1C[CH](O)C
    N1C(C)=O; CNC(=O)[C@@H]1C[C@@H](O)CN1C(C
    )=O; O=C(N1C(C(=O)NC)CC(O)C1)C    		 (4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide
    40224
    V6G
    CHEMBL4446782    		 2 C48 H48 F2 N10 O5 InChI=1S/C48H48F2N10O5/c1
    -25-18-32(19-26(2)40(25)4
    9)60-42(58-16-15-57(46(58
    )63)37-11-10-36-33(41(37)
    50)24-51-55(36)7)39-28(4)
    56(14-12-34(39)53-60)43(6
    1)38-21-31-20-29(30-13-17
    -64-47(5,6)23-30)8-9-35(3
    1)59(38)48(22-27(48)3)44-
    52-45(62)65-54-44/h8-11,1
    5-16,18-21,24,27-28,30H,1
    2-14,17,22-23H2,1-7H3,(H,
    52,54,62)/t27-,28-,30-,48
    -/m0/s1;
    USUWIEBBBWHKNI-KHIFEHGGSA-N    		 Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN(C3C)C(=O)c
    4cc5cc(ccc5n4C6(CC6C)C7=NOC(=O)N7)C8CCOC
    (C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C;
    C[CH]1C[C]1(n2c(cc3cc(ccc23)[CH]4CCOC(C)
    (C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(
    N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[CH]
    5C)C%11=NOC(=O)N%11; C[C@H]1C[C@@]1(n2c(
    cc3cc(ccc23)[C@H]4CCOC(C)(C)C4)C(=O)N5CC
    c6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9c
    cc%10n(C)ncc%10c9F)c6[C@@H]5C)C%11=NOC(=
    O)N%11; c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3)
    C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)n
    c6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C%
    11(C=%10NC(=O)ON=%10)CC%11C; Cc1cc(cc(c1
    F)C)n2c(c3c(n2)CCN([C@H]3C)C(=O)c4cc5cc(
    ccc5n4[C@]6(C[C@@H]6C)C7=NOC(=O)N7)[C@H]
    8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cn
    n2C    		 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
    40225
    V6H
    CHEMBL4856516    		 1 C24 H30 F2 N6 O2 InChI=1S/C24H30F2N6O2/c25
    -17-8-9-20(26)16(13-17)14
    -28-24-29-15-19(22(31-24)
    30-18-5-1-2-6-18)23(34)27
    -10-4-12-32-11-3-7-21(32)
    33/h8-9,13,15,18H,1-7,10-
    12,14H2,(H,27,34)(H2,28,2
    9,30,31);
    CGCYACANDHXNLI-UHFFFAOYSA-N    		 c1cc(c(cc1F)CNc2ncc(c(n2)NC3CCCC3)C(=O)N
    CCCN4CCCC4=O)F; Fc1ccc(F)c(CNc2ncc(C(=O)
    NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1    		 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
    40226
    V6I
    ZINC000000029491    		 1 C7 H8 F N O2 S InChI=1S/C7H8FNO2S/c1-12(
    10,11)9-7-5-3-2-4-6(7)8/h
    2-5,9H,1H3;
    DJLCKPRURZWUOU-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccccc1F; O=S(C)(=O)Nc1ccc
    cc1F; CS(=O)(=O)Nc1ccccc1F    		 N-(2-fluorophenyl)methanesulfonamide
    40227
    V6K    		 1 C16 H19 N3 O3 InChI=1S/C16H19N3O3/c17-1
    2-14(11-13-1-3-15(20)4-2-
    13)16(21)18-5-6-19-7-9-22
    -10-8-19/h1-4,11,20H,5-10
    H2,(H,18,21)/b14-11+;
    FJCWZDJYNREWJS-SDNWHVSQSA-N    		 c1cc(ccc1C=C(C#N)C(=O)NCCN2CCOCC2)O; c1c
    c(ccc1/C=C(\C#N)/C(=O)NCCN2CCOCC2)O; Oc1
    ccc(cc1)\C=C(/C#N)C(=O)NCCN2CCOCC2; Oc1c
    cc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2    		 (~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
    40228
    V6L
    ZINC000071112499    		 1 C10 H15 N3 O InChI=1S/C10H15N3O/c1-7-6
    -9(13-12-7)10(14)11-8-4-2
    -3-5-8/h6,8H,2-5H2,1H3,(H
    ,11,14)(H,12,13);
    VOPDIXWMEBTVAM-UHFFFAOYSA-N    		 Cc1cc([nH]n1)C(=O)NC2CCCC2 ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide
    40229
    V6M
    CHEMBL2314511
    ZINC000012650903    		 6 C16 H13 N O2 InChI=1S/C16H13NO2/c1-10-
    6-5-9-12-13(11-7-3-2-4-8-
    11)15(16(18)19)17-14(10)1
    2/h2-9,17H,1H3,(H,18,19);
    OSOLISRTJWBBIW-UHFFFAOYSA-N    		 Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3; Cc1cc
    cc2c1[nH]c(c2c3ccccc3)C(=O)O; c2(c(c1ccc
    cc1)c3c(n2)c(ccc3)C)C(O)=O    		 7-methyl-3-phenyl-1H-indole-2-carboxylic acid
    40230
    V6N    		 1 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c18-1
    1-15(9-13-1-2-14-12-20-21
    -16(14)10-13)17(23)19-3-4
    -22-5-7-24-8-6-22/h1-2,9-
    10,12H,3-8H2,(H,19,23)(H,
    20,21)/b15-9+;
    DCPLXQDYVXXNNX-OQLLNIDSSA-N    		 c1cc2c[nH]nc2cc1C=C(C#N)C(=O)NCCN3CCOCC3
    ; c1cc2c[nH]nc2cc1/C=C(\C#N)/C(=O)NCCN3C
    COCC3; O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc
    3c2)C#N; O=C(NCCN1CCOCC1)C(=C/c2ccc3c[nH
    ]nc3c2)/C#N    		 (~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
    40231
    V6P
    CHEMBL2163966
    ZINC000000261807    		 7 C12 H10 O2 InChI=1S/C12H10O2/c13-10-
    5-4-8-12(9-10)14-11-6-2-1
    -3-7-11/h1-9,13H;
    HBUCPZGYBSEEHF-UHFFFAOYSA-N    		 Oc1cccc(Oc2ccccc2)c1; c1ccc(cc1)Oc2cccc(
    c2)O; c1c(cccc1O)Oc2ccccc2    		 3-phenoxyphenol
    40232
    V6Q
    ZINC000000164573    		 1 C8 H11 N O InChI=1S/C8H11NO/c1-10-8-
    5-3-2-4-7(8)6-9/h2-5H,6,9
    H2,1H3;
    PXJACNDVRNAFHD-UHFFFAOYSA-N    		 COc1ccccc1CN (2-methoxyphenyl)methanamine
    40233
    V6R
    CHEMBL4917818
    ZINC000037507214    		 3 C12 H17 F N2 O InChI=1S/C12H17FN2O/c1-3-
    11(14)12(16)15(2)8-9-6-4-
    5-7-10(9)13/h4-7,11H,3,8,
    14H2,1-2H3/t11-/m0/s1;
    XGMLBICNMQKJQY-NSHDSACASA-N    		 CCC(C(=O)N(C)Cc1ccccc1F)N; CC[C@@H](C(=O
    )N(C)Cc1ccccc1F)N; CC[CH](N)C(=O)N(C)Cc1
    ccccc1F; CC[C@H](N)C(=O)N(C)Cc1ccccc1F;
    Fc1ccccc1CN(C)C(=O)C(N)CC    		 (2S)-2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
    40234
    V6S
    ZINC000002527902    		 4 C13 H10 O4 InChI=1S/C13H10O4/c14-10-
    2-1-3-12(8-10)17-11-6-4-9
    (5-7-11)13(15)16/h1-8,14H
    ,(H,15,16);
    DEDKCEDXZJIDKZ-UHFFFAOYSA-N    		 OC(=O)c1ccc(Oc2cccc(O)c2)cc1; c1c(cc(cc1
    )Oc2ccc(cc2)C(O)=O)O; c1cc(cc(c1)Oc2ccc(
    cc2)C(=O)O)O    		 4-(3-hydroxyphenoxy)benzoic acid
    40235
    V6T    		 0 C22 H26 N3 O4 InChI=1S/C22H25N3O4/c1-14
    -23-18(11-15-12-19(28-5)2
    1(26)20(13-15)29-6)22(27)
    24(14)16-7-9-17(10-8-16)2
    5(2,3)4/h7-13H,1-6H3/p+1;
    SMSBZPALSUJZFM-UHFFFAOYSA-O    		 CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c
    3ccc(cc3)[N+](C)(C)C; CC1=NC(=Cc2cc(c(c(
    c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C;
    COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc
    (cc3)[N+](C)(C)C; COc1cc(cc(OC)c1O)/C=C/
    2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C    		 DMHBI+;
    5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one
    40236
    V6U
    CHEMBL5219530    		 1 C17 H16 Cl N5 O2 InChI=1S/C17H16ClN5O2/c1-
    23-9-11(7-10-5-3-4-6-12(1
    0)16(24)25-2)15(22-23)13-
    8-14(18)21-17(19)20-13/h3
    -6,8-9H,7H2,1-2H3,(H2,19,
    20,21);
    FIUGGTKIGCZJJN-UHFFFAOYSA-N    		 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O
    )OC; COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)n
    c(N)n3    		 methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate
    40237
    V6V
    ZINC000000521431    		 7 C10 H8 Br N O2 InChI=1S/C10H8BrNO2/c1-5-
    7-4-6(11)2-3-8(7)12-9(5)1
    0(13)14/h2-4,12H,1H3,(H,1
    3,14);
    YUMRTSLYUVLHQK-UHFFFAOYSA-N    		 Cc1c2cc(ccc2[nH]c1C(=O)O)Br; Cc2c1c(ccc(
    c1)Br)nc2C(O)=O; Cc1c([nH]c2ccc(Br)cc12)
    C(O)=O    		 5-bromo-3-methyl-1H-indole-2-carboxylic acid
    40238
    V6W    		 0 C13 H14 N2 O4 InChI=1S/C13H14N2O4/c14-1
    0(13(18)19)5-8-6-15(7-12(
    16)17)11-4-2-1-3-9(8)11/h
    1-4,6,10H,5,7,14H2,(H,16,
    17)(H,18,19)/t10-/m0/s1;
    NUIINCMATQEUSS-JTQLQIEISA-N    		 N[C@@H](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O;
    N[CH](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O; c1
    ccc2c(c1)c(cn2CC(=O)O)CC(C(=O)O)N; c1ccc
    2c(c1)c(cn2CC(=O)O)C[C@@H](C(=O)O)N    		 NE-Acetyl-L-tryptophan
    40239
    V6X    		 1 C21 H16 N4 O2 InChI=1S/C21H16N4O2/c1-13
    -11-15(27-21-17-6-10-26-1
    8(17)5-7-23-21)3-4-16(13)
    20-14(2)24-12-19-22-8-9-2
    5(19)20/h3-12H,1-2H3;
    HWAIAGZSWHOLLK-UHFFFAOYSA-N    		 Cc1cc(ccc1c2c(ncc3n2ccn3)C)Oc4c5ccoc5ccn
    4; Cc1cc(Oc2nccc3occc23)ccc1c4n5ccnc5cnc
    4C    		 4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine;
    PF-6142
    40240
    V6Y    		 5 C29 H21 N O6 InChI=1S/C29H21NO6/c31-28
    (32)19-11-13-21(14-12-19)
    36-23-8-3-5-18(15-23)17-3
    5-22-7-4-6-20(16-22)26-24
    -9-1-2-10-25(24)30-27(26)
    29(33)34/h1-16,30H,17H2,(
    H,31,32)(H,33,34);
    PSBGQCWQSZIAEZ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OC
    c4cccc(c4)Oc5ccc(cc5)C(=O)O; c2cc1nc(C(=
    O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc
    (cc5)C(O)=O; OC(=O)c1[nH]c2ccccc2c1c3ccc
    c(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3    		 3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid
    40241
    V6Z
    ZINC000000437252    		 3 C10 H10 Cl N O3 InChI=1S/C10H10ClNO3/c1-1
    5-9(13)6-12-10(14)7-4-2-3
    -5-8(7)11/h2-5H,6H2,1H3,(
    H,12,14);
    NVWHFQJYAXGYIN-UHFFFAOYSA-N    		 COC(=O)CNC(=O)c1ccccc1Cl; O=C(NCC(=O)OC)
    c1ccccc1Cl    		 methyl N-(2-chlorobenzoyl)glycinate
    40242
    V70    		 0 C38 H24 N6 Ru InChI=1S/C14H8N2.2C12H8N2
    .Ru/c15-13-11-7-3-1-5-9(1
    1)10-6-2-4-8-12(10)14(13)
    16;2*1-3-9-5-6-10-4-2-8-1
    4-12(10)11(9)13-7-1;/h1-8
    H;2*1-8H;/q-2;;;+4;
    SKXAWXSJDKGLCH-UHFFFAOYSA-N    		 [N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n
    +]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89
    )c%11ccccc%11c%12ccccc2%12; c1ccc2c(c1)c
    3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c
    7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc
    1cc2    		 ruthenium polypyridyl complex (delta enantiomer)
    40243
    V71
    ZINC000584905703    		 0 C12 H25 F N4 O5 InChI=1S/C12H25FN4O5/c13-
    6-5(2-14)21-12(7(17)9(6)1
    9)22-11-4(16)1-3(15)8(18)
    10(11)20/h3-12,18-20H,1-2
    ,14-17H2/t3-,4+,5-,6+,7-,
    8+,9+,10-,11-,12-/m1/s1;
    CRXNRBKQEXVRGM-RMDUJVAESA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1F; NC[C@H]1O[
    C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)
    [C@H]2O)[C@H](N)[C@@H](O)[C@H]1F; C1C(C(
    C(C(C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1
    [C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H
    ]2[C@@H]([C@H]([C@H]([C@H](O2)CN)F)O)N)O
    )O)N; C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C(
    N)CC2N)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-galactoside
    40244
    V72    		 1 C19 H24 N6 O2 InChI=1S/C19H24N6O2/c1-5-
    17(26)24(4)14-8-19(2,9-14
    )27-18-16-6-7-20-25(16)12
    -15(22-18)13-10-21-23(3)1
    1-13/h6-7,10-12,14H,5,8-9
    H2,1-4H3/t14-,19-;
    MOIIQKULMWBCCK-QUWSVYMGSA-N    		 CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1
    cn(C)nc1; CCC(=O)N(C)[C@H]1C[C@](C)(C1)O
    c2nc(cn3nccc23)c4cnn(C)c4; CCC(=O)N(C)C1
    CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C; CCC
    (=O)N(C)[CH]1C[C](C)(C1)Oc2nc(cn3nccc23)
    c4cnn(C)c4    		 N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide
    40245
    V73
    ZINC000003064212    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-12(
    7-8-13)11(14)9-10-5-3-2-4
    -6-10/h2-6,13H,7-9H2,1H3;
    PWWHTAFTALYTRT-UHFFFAOYSA-N    		 O=C(Cc1ccccc1)N(C)CCO; CN(CCO)C(=O)Cc1cc
    ccc1    		 N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide
    40246
    V74    		 2 C30 H23 N O6 InChI=1S/C30H23NO6/c32-29
    (33)21-11-13-23(14-12-21)
    37-24-8-4-6-20(16-24)18-3
    6-17-19-5-3-7-22(15-19)27
    -25-9-1-2-10-26(25)31-28(
    27)30(34)35/h1-16,31H,17-
    18H2,(H,32,33)(H,34,35);
    LURNKRQADJFMRR-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2ccccc2c1c3cccc(COCc4cccc(O
    c5ccc(cc5)C(O)=O)c4)c3; c1cc(cc(c1)Oc2cc
    c(C(O)=O)cc2)COCc5cc(c4c3c(cccc3)nc4C(O)
    =O)ccc5; c1ccc2c(c1)c(c([nH]2)C(=O)O)c3c
    ccc(c3)COCc4cccc(c4)Oc5ccc(cc5)C(=O)O    		 3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid
    40247
    V75    		 6 C10 H14 O8 InChI=1S/C10H14O8/c1-4(11
    )17-6-3-16-9(10(14)15)7(1
    3)8(6)18-5(2)12/h6-9,13H,
    3H2,1-2H3,(H,14,15)/t6-,7
    -,8+,9-/m0/s1;
    PUWANSDFPUWGOX-MAUMQABQSA-N    		 CC(=O)O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1OC
    (C)=O)C(O)=O; CC(=O)OC1COC(C(C1OC(=O)C)O
    )C(=O)O; CC(=O)O[C@H]1CO[C@@H]([C@H]([C@
    @H]1OC(=O)C)O)C(=O)O; CC(=O)O[CH]1CO[CH]
    ([CH](O)[CH]1OC(C)=O)C(O)=O    		 (2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid
    40248
    V77    		 2 C16 H23 Cl O3 InChI=1S/C16H23ClO3/c1-2-
    3-4-5-6-7-15(20-12-16(18)
    19)13-8-10-14(17)11-9-13/
    h8-11,15H,2-7,12H2,1H3,(H
    ,18,19)/t15-/m0/s1;
    AYARWYQDJCOTIK-HNNXBMFYSA-N    		 c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl; CCCCCC
    CC(c1ccc(cc1)Cl)OCC(=O)O; CCCCCCC[C@@H](
    c1ccc(cc1)Cl)OCC(=O)O; CCCCCCC[CH](OCC(O
    )=O)c1ccc(Cl)cc1; CCCCCCC[C@H](OCC(O)=O)
    c1ccc(Cl)cc1    		 {[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
    40249
    V78
    ZINC000263620300    		 4 C40 H55 N5 O6 S InChI=1S/C40H55N5O6S/c1-2
    7(2)33-35(46)41-21-8-7-10
    -28-11-13-29(14-12-28)24-
    40(50,37(48)42-33)20-9-22
    -45(44-36(47)34(39(3,4)5)
    43-38(49)51-6)25-30-15-17
    -31(18-16-30)32-19-23-52-
    26-32/h7-8,11-18,23,26-27
    ,32-34,50H,9-10,19-22,24-
    25H2,1-6H3,(H,41,46)(H,42
    ,48)(H,43,49)(H,44,47)/b8
    -7-/t32-,33+,34-,40-/m1/s
    1;
    CCIGJYBWBZXKTK-ZFOWIRSQSA-N    		 COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc
    (C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3
    ccc(cc3)[C@@H]4C[CH]=[S]=[CH]4)C(C)(C)C;
    CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@
    ](C(=O)N1)(CCCN(Cc3ccc(cc3)[C@@H]4CC=S=C
    4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O; COC(=
    O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC
    (=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)[CH]
    4C[CH]=[S]=[CH]4)C(C)(C)C; CC(C)C1C(=O)N
    CC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(c
    c3)C4CC=S=C4)NC(=O)C(C(C)(C)C)NC(=O)OC)O    		 methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
    40250
    V79    		 9 C34 H34 Cu N4 O6 InChI=1S/C34H36N4O6.Cu/c1
    -7-19-15(3)23-12-25-17(5)
    21(9-10-29(39)40)32(37-25
    )22(11-30(41)42)33-31(34(
    43)44)18(6)26(38-33)14-28
    -20(8-2)16(4)24(36-28)13-
    27(19)35-23;/h7,12-14,17,
    21H,1,8-11H2,2-6H3,(H5,35
    ,36,37,38,39,40,41,42,43,
    44);/q;+4/p-2/t17-,21+;/m
    0./s1;
    YJPOIBSDHKWDGX-CQVJSGDESA-L    		 CCC1=C(c2cc3c(c(c4n3[Cu]56[n+]2c1cc7n5c(
    c(c8[n+]6c(c4)C(C8CCC(=O)O)C)CC(=O)O)c(c
    7C)C(=O)O)C)C=C)C; CCC1=C(C)C2=Cc3n4c(C=
    C5[CH](C)[CH](CCC(O)=O)C6=[N+]5[Cu]47[N]
    8C(=CC1=[N+]27)C(=C(C(O)=O)C8=C6CC(O)=O)
    C)c(C)c3C=C; CCC1=C(C)C2=Cc3n4c(C=C5[C@@
    H](C)[C@@H](CCC(O)=O)C6=[N@+]5[Cu@@]47[N
    @]8C(=CC1=[N@@+]27)C(=C(C(O)=O)C8=C6CC(O
    )=O)C)c(C)c3C=C    		 copper;
    trisodium;
    18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
    40251
    V7A
    CHEMBL2364632
    DB12035
    ZINC000072319783    		 0 C24 H29 N3 O8 InChI=1S/C24H29N3O8/c1-26
    (2)18-13-8-11-7-12-10(9-2
    7(3)35-4)5-6-14(28)16(12)
    19(29)15(11)21(31)24(13,3
    4)22(32)17(20(18)30)23(25
    )33/h5-6,11,13,18,28,30-3
    1,34H,7-9H2,1-4H3,(H2,25,
    33)/t11-,13-,18-,24-/m0/s
    1;
    PQJQFLNBMSCUSH-SBAJWEJLSA-N    		 CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O
    )C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C)Cc1c
    cc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc1
    2)[CH](N(C)C)C(=C(C(N)=O)C4=O)O; c1(ccc(
    O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O
    )C(N)=O)O)N(C)C)O)CN(C)OC; CN(C)[C@H]1[C
    @@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2
    (C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C
    )Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](
    C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=
    O)O    		 Sarecycline
    40252
    V7B    		 19 C43 H80 O15 InChI=1S/C43H80O15/c1-29(
    2)21-17-13-9-5-7-11-15-19
    -23-34(46)53-27-31(55-35(
    47)24-20-16-12-8-6-10-14-
    18-22-30(3)4)28-54-42-40(
    52)38(50)41(33(26-45)57-4
    2)58-43-39(51)37(49)36(48
    )32(25-44)56-43/h29-33,36
    -45,48-52H,5-28H2,1-4H3/t
    31-,32-,33-,36-,37+,38-,3
    9-,40-,41-,42-,43-/m1/s1;
    FZSILUNLAKMVHD-KBRRZRKCSA-N    		 CC(C)CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)C
    O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)CCCCC
    CCCCCC(C)C; CC(C)CCCCCCCCCCC(=O)OC[C@H](
    CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)
    O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)
    O)O)O)O)O)OC(=O)CCCCCCCCCCC(C)C; CC(C)CC
    CCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH]
    (O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH
    ](O)[CH]1O)OC(=O)CCCCCCCCCCC(C)C; CC(C)C
    CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO
    )[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](
    O)[C@H]2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC
    CCC(C)C    		 [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
    40253
    V7C
    ZINC000054157194    		 2 C11 H12 N2 O InChI=1S/C11H12N2O/c1-9(7
    -12)8-13-11(14)10-5-3-2-4
    -6-10/h2-6,9H,8H2,1H3,(H,
    13,14)/t9-/m0/s1;
    AWGRQXJTSPUZDZ-VIFPVBQESA-N    		 C[CH](CNC(=O)c1ccccc1)C#N; O=C(NCC(C)C#N
    )c1ccccc1; CC(CNC(=O)c1ccccc1)C#N; C[C@H
    ](CNC(=O)c1ccccc1)C#N    		 N-[(2R)-2-cyanopropyl]benzamide
    40254
    V7D    		 1 C16 H24 N3 O7 P InChI=1S/C16H24N3O7P/c1-2
    -12(14(22)19-10-13(20)21)
    26-27(9-8-16(17,18)15(23)
    24)25-11-6-4-3-5-7-11/h3-
    7,12H,2,8-10,17-18H2,1H3,
    (H,19,22)(H,20,21)(H,23,2
    4)/t12-,27-/m0/s1;
    TVQHRKKZDSLIPL-JWNZJDHWSA-N    		 OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O
    )=O)=O; CC[CH](O[P](CCC(N)(N)C(O)=O)Oc1c
    cccc1)C(=O)NCC(O)=O; CCC(C(=O)NCC(=O)O)O
    P(CCC(C(=O)O)(N)N)Oc1ccccc1; CCC(C(=O)NC
    C(=O)O)O[P@@](CCC(C(=O)O)(N)N)Oc1ccccc1;
    CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc
    1)C(=O)NCC(O)=O    		 2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid
    40255
    V7E    		 1 C20 H24 N10 O12 P2 InChI=1S/C20H24N10O12P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-11(31)13-7(39-1
    9)1-37-43(33,34)42-14-8(2
    -38-44(35,36)41-13)40-20(
    12(14)32)30-6-28-10-16(22
    )24-4-26-18(10)30/h3-8,11
    -14,19-20,31-32H,1-2H2,(H
    ,33,34)(H,35,36)(H2,21,23
    ,25)(H2,22,24,26)/t7-,8-,
    11+,12+,13-,14-,19-,20-/m
    1/s1;
    PDXMFTWFFKBFIN-SVHUXIIHSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]4[C@H
    ](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O
    )O[C@H]([C@H]5O)n6cnc7c6ncnc7N)O)O)N; c1
    nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(
    COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O)N
    ; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O
    )O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[C
    H]4[CH]3O)n6cnc7c(N)ncnc67; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C
    @H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4
    [C@@H]3O)n6cnc7c(N)ncnc67    		 3',3'-c-di-araAMP;
    (1S,6R,8R,9S,10S,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^5-diphosphatricyclo[13.3.0.0^{6,10}]octadecane-9,18-diol
    40256
    V7F    		 0 C38 H24 N6 Ru InChI=1S/C14H8N2.2C12H8N2
    .Ru/c15-13-11-7-3-1-5-9(1
    1)10-6-2-4-8-12(10)14(13)
    16;2*1-3-9-5-6-10-4-2-8-1
    4-12(10)11(9)13-7-1;/h1-8
    H;2*1-8H;/q-2;;;+4;
    SKXAWXSJDKGLCH-UHFFFAOYSA-N    		 [N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n
    +]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89
    )c%11ccccc%11c%12ccccc2%12; c1ccc2c(c1)c
    3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c
    7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc
    1cc2    		 ruthenium polypyridyl complex (lambda enantiomer)
    40257
    V7G    		 5 C30 H35 N5 O5 S InChI=1S/C30H35N5O5S/c1-1
    6(2)13-22(34-29(39)23-15-
    18-19(32-23)8-6-9-24(18)4
    0-3)28(38)33-21(14-17-11-
    12-31-27(17)37)26(36)30-3
    5-20-7-4-5-10-25(20)41-30
    /h4-10,15-17,21-22,26,32,
    36H,11-14H2,1-3H3,(H,31,3
    7)(H,33,38)(H,34,39)/t17-
    ,21-,22-,26-/m0/s1;
    DHQWCSDZTRDSRP-XIBGDNMGSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](c2nc3ccccc3s2)O)NC(=O)c4cc5c([n
    H]4)cccc5OC; COc1cccc2[nH]c(cc12)C(=O)N[
    CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)c4sc5ccccc5n4; C(C(NC(=O)C(NC(c2cc1c(
    OC)cccc1n2)=O)CC(C)C)CC3CCNC3=O)(c5nc4c(
    cccc4)s5)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    (c2nc3ccccc3s2)O)NC(=O)c4cc5c([nH]4)cccc
    5OC; COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC
    (C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](
    O)c4sc5ccccc5n4    		 N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;
    GRL-024-20
    40258
    V7H
    ZINC000098209521    		 4 C28 H28 N2 O7 InChI=1S/C28H28N2O7/c31-2
    4(32)13-11-21-17-36-26-23
    (37-21)12-10-20(25(26)28(
    34)35)16-29-15-19-8-4-5-9
    -22(19)27(33)30-14-18-6-2
    -1-3-7-18/h1-10,12,21,29H
    ,11,13-17H2,(H,30,33)(H,3
    1,32)(H,34,35)/t21-/m0/s1;
    XIYPVINZCFCPIP-NRFANRHFSA-N    		 OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(=
    O)NCc4ccccc4)c2C(O)=O; c1ccc(cc1)CNC(=O)
    c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(=
    O)O; O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNC
    c4ccccc4C(=O)NCc3ccccc3; c1ccc(cc1)CNC(=
    O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O
    4)CCC(=O)O; OC(=O)CC[C@H]1COc2c(O1)ccc(C
    NCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O    		 (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    40259
    V7I    		 1 C20 H24 N6 O2 InChI=1S/C20H24N6O2/c1-4-
    18(27)25-8-6-14-17(25)9-2
    0(14,2)28-19-16-5-7-21-26
    (16)12-15(23-19)13-10-22-
    24(3)11-13/h5,7,10-12,14,
    17H,4,6,8-9H2,1-3H3/t14?,
    17-,20-/m0/s1;
    AJJZIJYLCBVMRU-DRWNPLCXSA-N    		 CCC(=O)N1CCC2C1CC2(C)Oc3c4ccnn4cc(n3)c5c
    nn(c5)C; CCC(=O)N1CC[CH]2[CH]1C[C]2(C)Oc
    3nc(cn4nccc34)c5cnn(C)c5; CCC(=O)N1CCC2C
    1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1; CCC(=
    O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3c4ccnn4cc
    (n3)c5cnn(c5)C; CCC(=O)N1CC[C@@H]2[C@H]1
    C[C@]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5    		 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
    40260
    V7J    		 0 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c7-4(9)
    3-8-5(10)1-2-6(8)11/h1-3H
    2,(H2,7,9);
    RLSJGKULBJWLEW-UHFFFAOYSA-N    		 C1CC(=O)N(C1=O)CC(=O)N; C(N)(CN1C(=O)CCC
    1=O)=O; NC(=O)CN1C(=O)CCC1=O    		 2-(2,5-dioxopyrrolidin-1-yl)acetamide
    40261
    V7K    		 1 C16 H18 N6 O9 S InChI=1S/C16H18N6O9S/c17-
    7(16(27)28)1-4-11(23)19-8
    (15(26)18-5-12(24)25)6-32
    -10-3-2-9(22(29)30)13-14(
    10)21-31-20-13/h2-3,7-8H,
    1,4-6,17H2,(H,18,26)(H,19
    ,23)(H,24,25)(H,27,28)/t7
    -,8-/m0/s1;
    DLEOMDYTCAPLNH-YUMQZZPRSA-N    		 c1cc(c2c(c1[N+](=O)[O-])non2)SC[C@@H](C(
    =O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N; c1c
    c(c2c(c1[N+](=O)[O-])non2)SCC(C(=O)NCC(=
    O)O)NC(=O)CCC(C(=O)O)N; N[CH](CCC(=O)N[C
    H](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NC
    C(O)=O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CS
    c1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=
    O)C(O)=O    		 (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
    40262
    V7L
    ZINC000019814208    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c1-10-7
    -9(13)12(2)8-5-3-4-6-11-8
    /h3-6,10H,7H2,1-2H3;
    NMGYUUWTXRESMX-UHFFFAOYSA-N    		 CN(C(=O)CNC)c1ccccn1; CNCC(=O)N(C)c1cccc
    n1    		 N,N~2~-dimethyl-N-(pyridin-2-yl)glycinamide
    40263
    V7M
    ZINC000002169281    		 0 C8 H9 F InChI=1S/C8H9F/c1-6-3-7(2
    )5-8(9)4-6/h3-5H,1-2H3;
    RCWIWNUVHNAUQC-UHFFFAOYSA-N    		 Cc1cc(cc(c1)F)C; Cc1cc(cc(c1)C)F; Cc1cc(
    C)cc(F)c1    		 1-fluoro-3,5-dimethylbenzene
    40264
    V7N    		 439 C41 H54 O4 InChI=1S/C41H54O4/c1-33(2
    0-12-21-35(3)22-13-23-36(
    4)24-14-28-38(6)40(43)44)
    18-10-11-19-34(2)25-15-29
    -39(32-42)30-16-26-37(5)2
    7-17-31-41(7,8)45-9/h10-1
    2,14-21,23-30,32H,13,22,3
    1H2,1-9H3,(H,43,44)/b11-1
    0+,20-12+,24-14+,25-15+,2
    7-17+,30-16+,33-18+,34-19
    +,35-21+,36-23+,37-26+,38
    -28+,39-29-;
    XLPMAXZHNMJTID-YBNWOPDJSA-N    		 C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C=C
    \C=C(/C)\C=C\CC(C)(C)OC)/C=O)\C)/CC/C=C(
    \C)/C=C/C=C(\C)/C(=O)O; COC(C)(C)C/C=C/C
    (C)=C/C=C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)
    /C=C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C(O)=O;
    CC(=CC=CC(=CC=CC=C(C)C=CC=C(C=CC=C(C)C=
    CCC(C)(C)OC)C=O)C)CCC=C(C)C=CC=C(C)C(=O)
    O; COC(C)(C)CC=CC(C)=CC=CC(C=O)=CC=CC(C)
    =CC=CC=C(C)C=CC=C(C)CCC=C(C)C=CC=C(C)C(O
    )=O    		 (2~{E},4~{E},6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E},26~{E},28~{E})-23-methanoyl-31-methoxy-2,6,10,14,19,27,31-heptamethyl-dotriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28-tridecaenoic acid
    40265
    V7O    		 10 O19 V7 InChI=1S/19O.7V;
    CTUXFMMCMPZRLK-UHFFFAOYSA-N    		 O=[V](=O)[O@@]([V](=O)(=O)=O)[V](=O)(=O)
    O[V](=O)(=O)O[V](=O)O([V](=O)=O)[V](=O)(
    =O)=O; O=[V]O[V](=O)(=O)O[V](=O)(=O)O[V]
    (=O)=O.O=[V](=O)O[V](=O)(=O)=O.O=[V](=O)
    =O; O=[V](=O)O([V](=O)O[V](=O)(=O)O[V](=
    O)(=O)O([V](=O)=O)[V](=O)(=O)=O)[V](=O)(
    =O)=O    		 META VANADATE
    40266
    V7P    		 0 C12 H11 F N2 O2 InChI=1S/C12H11FN2O2/c13-
    8-1-2-11-9(6-8)7(3-4-15-1
    1)5-10(14)12(16)17/h1-4,6
    ,10H,5,14H2,(H,16,17)/t10
    -/m0/s1;
    OZPFCLPKUBXWSH-JTQLQIEISA-N    		 N[C@@H](Cc1ccnc2ccc(F)cc12)C(O)=O; N[CH]
    (Cc1ccnc2ccc(F)cc12)C(O)=O; c1cc2c(cc1F)
    c(ccn2)C[C@@H](C(=O)O)N; c1cc2c(cc1F)c(c
    cn2)CC(C(=O)O)N; c2(F)ccc1c(c(ccn1)CC(C=
    O)N)c2    		 (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal
    40267
    V7Q
    ZINC000002548455    		 6 C7 H7 N3 S InChI=1S/C7H7N3S/c8-4-5-2
    -1-3-6-7(5)10-11-9-6/h1-3
    H,4,8H2;
    HMEXAOROCQLCJX-UHFFFAOYSA-N    		 c1cc(c2c(c1)nsn2)CN; NCc1cccc2nsnc12 2,1,3-benzothiadiazol-4-ylmethanamine;
    Benzo[c][1,2,5]thiadiazol-4-ylmethanamine;
    2795209
    40268
    V7R    		 2 C12 H18 N2 O3 S InChI=1S/C12H18N2O3S/c13-
    9-1-7-12(8-2-9)18(16,17)1
    4-10-3-5-11(15)6-4-10/h1-
    2,7-8,10-11,14-15H,3-6,13
    H2/t10-,11-;
    VKVIEHIBAUUKCF-XYPYZODXSA-N    		 c1cc(ccc1N)S(=O)(=O)NC2CCC(CC2)O; Nc1ccc
    (cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2; Nc1c
    cc(cc1)[S](=O)(=O)N[C@@H]2CC[C@@H](O)CC2    		 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide
    40269
    V7S
    ZINC000039220123    		 0 C10 H14 S2 InChI=1S/C10H14S2/c1-11-7
    -9-4-3-5-10(6-9)8-12-2/h3
    -6H,7-8H2,1-2H3;
    NKECAPVBRBLMHU-UHFFFAOYSA-N    		 CSCc1cccc(c1)CSC; CSCc1cccc(CSC)c1 1,3-bis[(methylsulfanyl)methyl]benzene
    40270
    V7T    		 1 C7 H16 N4 O2 InChI=1S/C7H16N4O2/c8-4-2
    -1-3-5(6(12)13)11-7(9)10/
    h5H,1-4,8H2,(H,12,13)(H4,
    9,10,11)/t5-/m1/s1;
    FCYNCKFWUCHGHB-RXMQYKEDSA-N    		 NCCCC[C@@H](NC(N)=N)C(O)=O; NCCCC[CH](NC
    (N)=N)C(O)=O; C(CCN)CC(C(=O)O)NC(=N)N; [
    H]/N=C(\N)/N[C@H](CCCCN)C(=O)O    		 (2R)-6-azanyl-2-carbamimidamido-hexanoic acid
    40271
    V7U    		 0 C6 H5 N3 O4 InChI=1S/C6H5N3O4/c7-5-2-
    1-4(8(10)11)3-6(5)9(12)13
    /h1-3H,7H2;
    LXQOQPGNCGEELI-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N; N
    c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O    		 2,4-dinitroaniline
    40272
    V7V
    CHEMBL4162700    		 2 C14 H10 N4 O2 InChI=1S/C14H10N4O2/c19-1
    4(20)12-6-2-4-10(8-12)9-3
    -1-5-11(7-9)13-15-17-18-1
    6-13/h1-8H,(H,19,20)(H,15
    ,16,17,18);
    KEZGIRGXOUGLEM-UHFFFAOYSA-N    		 c1cc(cc(c1)c2[nH]nnn2)c3cccc(c3)C(=O)O;
    OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3    		 3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
    40273
    V7W
    ZINC000000054092    		 2 C8 H9 N O2 S2 InChI=1S/C8H9NO2S2/c10-8(
    11)5-4-13-7(9-5)6-2-1-3-1
    2-6/h1-3,5,7,9H,4H2,(H,10
    ,11)/t5-,7-/m0/s1;
    ZUDFHYZUQCNUJF-FSPLSTOPSA-N    		 OC(=O)[CH]1CS[CH](N1)c2sccc2; OC(=O)[C@@
    H]1CS[C@H](N1)c2sccc2; c1cc(sc1)C2NC(CS2
    )C(=O)O; c1cc(sc1)[C@H]2N[C@@H](CS2)C(=O
    )O    		 (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid
    40274
    V7X
    ZINC000034689287    		 1 C10 H15 N3 InChI=1S/C10H15N3/c11-8-9
    -4-3-5-12-10(9)13-6-1-2-7
    -13/h3-5H,1-2,6-8,11H2;
    VMMFMWFKCCKFII-UHFFFAOYSA-N    		 c1cc(c(nc1)N2CCCC2)CN; NCc1cccnc1N1CCCC1
    ; NCc1cccnc1N2CCCC2    		 1-[2-(pyrrolidin-1-yl)pyridin-3-yl]methanamine
    40275
    V7Y
    CHEMBL3984425
    DB16296
    ZINC000584906867    		 2 C30 H24 N8 O2 InChI=1S/C30H24N8O2/c1-19
    (34-29(39)26-27(31)35-37-
    15-7-14-32-28(26)37)24-16
    -22-9-6-8-21(13-12-20-17-
    33-36(2)18-20)25(22)30(40
    )38(24)23-10-4-3-5-11-23/
    h3-11,14-19H,1-2H3,(H2,31
    ,35)(H,34,39)/t19-/m0/s1;
    XUMALORDVCFWKV-IBGZPJMESA-N    		 C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#C
    c4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N; C[C@H
    ](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc
    5cnn(C)c5)c4C(=O)N3c6ccccc6; Cn1cc(cn1)C
    #Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3nc
    ccn3nc4N)c5ccccc5; CC(C1=Cc2cccc(c2C(=O)
    N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5
    nccc6)N; C[CH](NC(=O)c1c(N)nn2cccnc12)C3
    =Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6    		 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    40276
    V7Z
    CHEMBL305268
    ZINC000043781235    		 2 C H5 N O2 S InChI=1S/CH5NO2S/c1-5(2,3
    )4/h1H3,(H2,2,3,4);
    HNQIVZYLYMDVSB-UHFFFAOYSA-N    		 CS(=O)(=O)N; C[S](N)(=O)=O methanesulfonamide;
    72879;
    Methane sulfonamide;
    Methylsulfonamide
    40277
    V80    		 8 C17 H22 F2 N4 InChI=1S/C17H22F2N4/c1-11
    -8-14(22-17(20)21-11)5-4-
    13-9-12(6-7-23(2)3)10-15(
    18)16(13)19/h8-10H,4-7H2,
    1-3H3,(H2,20,21,22);
    VWQYXRPMXXUGAZ-UHFFFAOYSA-N    		 CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1;
    Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1;
    Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C    		 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
    40278
    V81
    CHEMBL4782083    		 1 C24 H22 F3 N7 O InChI=1S/C24H22F3N7O/c1-1
    2(13-3-4-13)33-11-15-7-14
    (8-17(24(25,26)27)19(15)2
    3(33)35)18-5-6-34-22(30-1
    8)20(21(28)31-34)16-9-29-
    32(2)10-16/h5-10,12-13H,3
    -4,11H2,1-2H3,(H2,28,31)/
    t12-/m0/s1;
    CYAPSTHKVSVUQB-LBPRGKRZSA-N    		 CC(C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4cc
    n5c(n4)c(c(n5)N)c6cnn(c6)C; C[C@@H](C1CC
    1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)
    c(c6cnn(C)c6)c5n4; C[C@@H](C1CC1)N2Cc3cc
    (cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)
    c6cnn(c6)C; C[CH](C1CC1)N2Cc3cc(cc(c3C2=
    O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4;
    C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c
    4nc6n(cc4)nc(c6c5cn(C)nc5)N)F    		 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
    40279
    V82    		 1 C50 H54 F N13 O17 InChI=1S/C50H54FN13O17/c1
    -26(65)52-19-29-24-64(50(
    79)81-29)28-11-12-36(33(5
    1)17-28)61-13-15-62(16-14
    -61)49(78)80-25-63-23-27(
    59-60-63)18-54-47(76)35(5
    8-46(75)32-7-4-10-39(68)4
    3(32)72)21-55-48(77)34(57
    -45(74)31-6-3-9-38(67)42(
    31)71)20-53-40(69)22-56-4
    4(73)30-5-2-8-37(66)41(30
    )70/h2-12,17,23,29,34-35,
    66-68,70-72H,13-16,18-22,
    24-25H2,1H3,(H,52,65)(H,5
    3,69)(H,54,76)(H,55,77)(H
    ,56,73)(H,57,74)(H,58,75)
    /t29-,34-,35-/m0/s1;
    BNEIHKWYSZOFPI-LCFCVFAESA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(
    CC3)C(=O)OCn4cc(nn4)CNC(=O)C(CNC(=O)C(CN
    C(=O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6
    O)O)NC(=O)c7cccc(c7O)O; CC(=O)NC[C@H]1CN
    (C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC
    (=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5c
    ccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7ccc
    c(O)c7O)nn4)c(F)c2; CC(=O)NC[CH]1CN(C(=O
    )O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[
    CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5cccc(O)c
    5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O
    )nn4)c(F)c2; CC(=O)NC[C@H]1CN(C(=O)O1)c2
    ccc(c(c2)F)N3CCN(CC3)C(=O)OCn4cc(nn4)CNC
    (=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5c
    ccc(c5O)O)NC(=O)c6cccc(c6O)O)NC(=O)c7ccc
    c(c7O)O    		 [4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
    40280
    V83    		 1 C19 H23 N O5 S InChI=1S/C19H23NO5S/c1-25
    -19(24)15-13-9-3-2-4-10-1
    4(13)26-17(15)20-16(21)11
    -7-5-6-8-12(11)18(22)23/h
    5-6,11-12H,2-4,7-10H2,1H3
    ,(H,20,21)(H,22,23)/t11-,
    12-/m1/s1;
    ITTIIEUOMHMQAO-VXGBXAGGSA-N    		 COC(=O)c1c2c(sc1NC(=O)[C@@H]3CC=CC[C@H]3
    C(=O)O)CCCCC2; COC(=O)c1c2c(sc1NC(=O)C3C
    C=CCC3C(=O)O)CCCCC2; COC(=O)c1c(NC(=O)[C
    @@H]2CC=CC[C@H]2C(O)=O)sc3CCCCCc13; O=C(
    O)C1CC=CCC1C(=O)Nc1sc2CCCCCc2c1C(=O)OC;
    COC(=O)c1c(NC(=O)[CH]2CC=CC[CH]2C(O)=O)s
    c3CCCCCc13    		 (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
    40281
    V84
    CHEMBL5190157    		 1 C25 H28 N6 O3 InChI=1S/C25H28N6O3/c1-12
    -7-15(8-16-11-30(25(34)20
    (12)16)13(2)14-3-4-14)19-
    5-6-31-23(28-19)21(22(26)
    29-31)24(33)27-17-9-18(32
    )10-17/h5-8,13-14,17-18,3
    2H,3-4,9-11H2,1-2H3,(H2,2
    6,29)(H,27,33)/t13-,17-,1
    8-/m0/s1;
    DKTOKFSQYVFDRK-KKXDTOCCSA-N    		 Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n
    4)c(c(n5)N)C(=O)NC6CC(C6)O; C[C@@H](C1CC
    1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)
    N[C@@H]6C[C@@H](O)C6)c5n4; C[CH](C1CC1)N
    2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C
    H]6C[CH](O)C6)c5n4; CC(N1Cc5c(C1=O)c(cc(
    c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C
    6CC6; Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC
    3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O    		 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    40282
    V85    		 1 C15 H15 N O S InChI=1S/C15H15NOS/c17-15
    (16-13-9-5-2-6-10-13)14(1
    8)11-12-7-3-1-4-8-12/h1-1
    0,14,18H,11H2,(H,16,17)/t
    14-/m1/s1;
    TVHPOGBEVUIJPE-CQSZACIVSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccccc2)S; S[C@H](Cc
    1ccccc1)C(=O)Nc2ccccc2; S[CH](Cc1ccccc1)
    C(=O)Nc2ccccc2; c1ccc(cc1)C[C@H](C(=O)Nc
    2ccccc2)S    		 (2R)-N,3-diphenyl-2-sulfanyl-propanamide;
    N,3-diphenyl-2-sulfanylpropanamide;
    113905928
    40283
    V86
    ZINC000005456608    		 0 C9 H10 Br N O InChI=1S/C9H10BrNO/c1-2-1
    1-9(12)7-5-3-4-6-8(7)10/h
    3-6H,2H2,1H3,(H,11,12);
    DWCBZUWYUAIEEP-UHFFFAOYSA-N    		 O=C(NCC)c1ccccc1Br; CCNC(=O)c1ccccc1Br 2-bromo-N-ethylbenzamide
    40284
    V87
    CHEMBL4745910
    ZINC000044122929    		 1 C11 H15 N O InChI=1S/C11H15NO/c13-10-
    12-9-5-4-8-11-6-2-1-3-7-1
    1/h1-3,6-7,10H,4-5,8-9H2,
    (H,12,13);
    FSDTVSVBONVQBJ-UHFFFAOYSA-N    		 O=CNCCCCc1ccccc1; C(NCCCCc1ccccc1)=O; c1
    ccc(cc1)CCCCNC=O    		 N-(4-phenylbutyl)formamide
    40285
    V88    		 1 C32 H47 N7 O2 InChI=1S/C32H47N7O2/c1-23
    (2)39-15-11-26(12-16-39)3
    4-31-27-19-29(40-5)30(20-
    28(27)35-32(36-31)33-13-1
    7-37(3)4)41-18-8-14-38-21
    -24-9-6-7-10-25(24)22-38/
    h6-7,9-10,19-20,23,26H,8,
    11-18,21-22H2,1-5H3,(H2,3
    3,34,35,36);
    CHEFNBAYIGSOIR-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NCCN(C
    )C)OCCCN4Cc5ccccc5C4)OC; COc1cc2c(NC3CCN
    (CC3)C(C)C)nc(NCCN(C)C)nc2cc1OCCCN4Cc5cc
    ccc5C4    		 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-2N-[2-(dimethylamino)ethyl]-6-methoxy-4N-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine
    40286
    V8A
    CHEMBL257142
    ZINC000095607768    		 0 C42 H60 N8 O8 InChI=1S/C42H60N8O8/c51-3
    9-31-29-33(43-5-1-7-45-13
    -21-55-22-14-45)37-35-32(
    40(52)49(41(37)53)11-3-9-
    47-17-25-57-26-18-47)30-3
    4(44-6-2-8-46-15-23-56-24
    -16-46)38(36(31)35)42(54)
    50(39)12-4-10-48-19-27-58
    -28-20-48/h29-30,43-44H,1
    -28H2;
    PBXBULWQEKJFOX-UHFFFAOYSA-N    		 c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)N
    CCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7
    )CCCN8CCOCC8; O=C1N(CCCN2CCOCC2)C(=O)c3c
    (NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O
    )c7c(NCCCN8CCOCC8)cc1c3c57; C(CCN1CCOCC1
    )N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=
    O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)
    =O    		 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    40287
    V8B    		 1 C17 H18 N2 O2 InChI=1S/C17H18N2O2/c1-11
    -4-9-15-16(20)18-14(10-19
    (11)15)12-5-7-13(8-6-12)1
    7(2,3)21/h4-9,21H,10H2,1-
    3H3;
    SVPWRHUBABXQJA-UHFFFAOYSA-N    		 Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one
    40288
    V8C    		 0 C25 H23 N3 O4 InChI=1S/C25H23N3O4/c1-27
    (2)15-6-9-18-21(12-15)32-
    22-13-16(28(3)4)7-10-19(2
    2)23(18)17-8-5-14(24(26)2
    9)11-20(17)25(30)31/h5-13
    H,1-4H3,(H2-,26,29,30,31);
    TZKHAYIVKGBSEZ-UHFFFAOYSA-N    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([
    O-])=O)C(N)=O)=[N+](C)C)c1; CN(C)c1ccc2c
    (c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(
    =O)[O-])C(=O)N    		 5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate
    40289
    V8D
    CHEMBL681
    DB00292
    ZINC000000001408    		 6 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-3-
    18-14(17)13-9-15-10-16(13
    )11(2)12-7-5-4-6-8-12/h4-
    11H,3H2,1-2H3/t11-/m1/s1;
    NPUKDXXFDDZOKR-LLVKDONJSA-N    		 CCOC(=O)c1cncn1[CH](C)c2ccccc2; CCOC(=O)
    c1cncn1C(C)c2ccccc2; C(C)(n1c(cnc1)C(OCC
    )=O)c2ccccc2; CCOC(=O)c1cncn1[C@H](C)c2c
    cccc2    		 Etomidate
    40290
    V8E
    ZINC000020180508    		 1 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-2-
    3-9(13)12-6-4-11(5-7-12)8
    -10(14)15/h2-8H2,1H3,(H,1
    4,15);
    ACTLPSBNONXRJG-UHFFFAOYSA-N    		 CCCC(=O)N1CCN(CC1)CC(=O)O; CCCC(=O)N1CCN
    (CC1)CC(O)=O; OC(=O)CN1CCN(CC1)C(=O)CCC    		 (4-butanoylpiperazin-1-yl)acetic acid
    40291
    V8G
    ZINC000103163559    		 4 C11 H20 O2 InChI=1S/C11H20O2/c1-2-3-
    4-9-5-7-10(8-6-9)11(12)13
    /h9-10H,2-8H2,1H3,(H,12,1
    3)/t9-,10-;
    BALGERHMIXFENA-MGCOHNPYSA-N    		 C1C(C(=O)O)CCC(C1)CCCC; CCCCC1CCC(CC1)C(
    =O)O; CCCC[CH]1CC[CH](CC1)C(O)=O; CCCC[C
    @H]1CC[C@@H](CC1)C(O)=O    		 trans-4-butylcyclohexane-1-carboxylic acid
    40292
    V8H    		 1 C16 H26 N2 O15 P2 InChI=1S/C16H26N2O15P2/c1
    7-14(23)7-2-1-3-18(4-7)15
    -12(21)10(19)8(31-15)5-29
    -34(25,26)33-35(27,28)30-
    6-9-11(20)13(22)16(24)32-
    9/h1,3-4,8-13,15-16,19-22
    ,24H,2,5-6H2,(H2,17,23)(H
    ,25,26)(H,27,28)/t8-,9-,1
    0-,11-,12-,13-,15-,16-/m1
    /s1;
    CORMEBAPIXUNEL-UDOSWUQBSA-N    		 NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O
    )[CH](O)[CH]2O; NC(=O)C1=CN(C=CC1)[C@@H]
    2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O
    [C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]
    2O; C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[
    C@H]([C@H]([C@@H](O3)O)O)O)O)O; C1C=CN(C
    =C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)
    OCC3C(C(C(O3)O)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    40293
    V8I    		 3 C7 H5 Cl2 N O4 S InChI=1S/C7H5Cl2NO4S/c8-4
    -2-5(9)6(15(10,13)14)1-3(
    4)7(11)12/h1-2H,(H,11,12)
    (H2,10,13,14);
    ZSHHRBYVHTVRFK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl; c1c(
    c(cc(c1S(=O)(=O)N)Cl)Cl)C(=O)O    		 2,4-dichloro-5-sulfamoylbenzoic acid;
    2,4-bis(chloranyl)-5-sulfamoyl-benzoic acid
    40294
    V8K    		 1 C55 H91 O4 P InChI=1S/C55H91O4P/c1-45(
    2)23-13-24-46(3)25-14-26-
    47(4)27-15-28-48(5)29-16-
    30-49(6)31-17-32-50(7)33-
    18-34-51(8)35-19-36-52(9)
    37-20-38-53(10)39-21-40-5
    4(11)41-22-42-55(12)43-44
    -59-60(56,57)58/h21,23,25
    ,27,29,31,33,35,37,39-41,
    55H,13-20,22,24,26,28,30,
    32,34,36,38,42-44H2,1-12H
    3,(H2,56,57,58)/b40-21+,4
    6-25+,47-27+,48-29+,49-31
    +,50-33+,51-35+,52-37+,53
    -39+,54-41+/t55-/m1/s1;
    RELQHJGBFDNPMD-MJTCBKSFSA-N    		 C[C@H](CC/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)
    /CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C
    (\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCO
    P(=O)(O)O; C[C@@H](CCO[P](O)(O)=O)CC\C=C
    (C)\C=C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=
    C(C)\CC\C=C(C)\CC/C=C(C)/CC\C=C(/C)CC/C=
    C(C)/CCC=C(C)C; C[CH](CCO[P](O)(O)=O)CCC
    =C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C;
    CC(CCC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC
    =C(C)C)CCOP(=O)(O)O    		 Dolichylphosphate
    40295
    V8L
    CHEMBL30131
    ZINC000000156602    		 1 C8 H10 N2 O InChI=1S/C8H10N2O/c1-7(11
    )9-10-8-5-3-2-4-6-8/h2-6,
    10H,1H3,(H,9,11);
    UICBCXONCUFSOI-UHFFFAOYSA-N    		 CC(=O)NNc1ccccc1 N'-phenylacetohydrazide
    40296
    V8M    		 4 C18 H24 N4 O5 S InChI=1S/C18H24N4O5S/c23-
    14-6-5-12(22(26)27)9-11(1
    4)7-8-19-16(24)4-2-1-3-15
    -17-13(10-28-15)20-18(25)
    21-17/h5-6,9,13,15,17,23H
    ,1-4,7-8,10H2,(H,19,24)(H
    2,20,21,25)/t13-,15+,17+/
    m1/s1;
    GGNOUTGIVZKNRF-KMFMINBZSA-N    		 Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@H]3NC(
    =O)N[C@H]23)[N](=O)=O; Oc1ccc(cc1CCNC(=O
    )CCCC[CH]2SC[CH]3NC(=O)N[CH]23)[N](=O)=O
    ; C(CCC(NCCc1cc(ccc1O)N(=O)=O)=O)CC3C2C(
    NC(N2)=O)CS3; c1cc(c(cc1N(=O)=O)CCNC(=O)
    CCCC[C@H]2[C@@H]3C(CS2)NC(=O)N3)O; c1cc(
    c(cc1N(=O)=O)CCNC(=O)CCCCC2C3C(CS2)NC(=O
    )N3)O    		 N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
    40297
    V8N
    CHEMBL1188226
    ZINC000029043818    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c10-6-8
    -3-1-2-7(4-8)5-9(11)12/h1
    -4H,5-6,10H2,(H,11,12);
    OMILONVYAUZURK-UHFFFAOYSA-N    		 c1cc(cc(c1)CN)CC(=O)O; NCc1cccc(CC(O)=O)
    c1    		 2-[3-(aminomethyl)phenyl]ethanoic acid
    40298
    V8O    		 8 C19 H15 N3 O2 S2 InChI=1S/C19H15N3O2S2/c1-
    12-10-13(17-7-8-18(25-17)
    26(20,23)24)11-22-19(12)1
    5-4-2-6-16-14(15)5-3-9-21
    -16/h2-11H,1H3,(H2,20,23,
    24);
    FBQWYQWUVBYRAC-UHFFFAOYSA-N    		 Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N)
    (=O)=O; Cc1cc(cnc1c2cccc3c2cccn3)c4ccc(s
    4)S(=O)(=O)N    		 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide
    40299
    V8P    		 3 C40 H79 N O9 InChI=1S/C40H79NO9/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-32(43)29-36(45)41-
    33(31-49-40-39(48)38(47)3
    7(46)35(30-42)50-40)34(44
    )28-26-24-22-20-18-16-14-
    12-10-8-6-4-2/h32-35,37-4
    0,42-44,46-48H,3-31H2,1-2
    H3,(H,41,45)/t32-,33+,34-
    ,35-,37+,38+,39-,40+/m1/s
    1;
    BIVDLWPPMIZENJ-OGMOURDSSA-N    		 CCCCCCCCCCCCCCC(CC(=O)NC(COC1C(C(C(C(O1)
    CO)O)O)O)C(CCCCCCCCCCCCCC)O)O; C(CCCCCCC
    CCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)C
    C(CCCCCCCCCCCCCC)O)O)C; CCCCCCCCCCCCCC[C
    @H](CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](
    [C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCC
    CCCCC)O)O; CCCCCCCCCCCCCC[C@@H](O)CC(=O)
    N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](
    O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCC; CCCCCC
    CCCCCCCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCC
    CCCCC    		 (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
    40300
    V8Q
    ZINC000001237630    		 1 C4 H5 N3 O S InChI=1S/C4H5N3OS/c1-2-3(
    9)5-4(8)7-6-2/h1H3,(H2,5,
    7,8,9);
    FGZQRZAHVJVJGF-UHFFFAOYSA-N    		 CC1=NNC(=O)NC1=S 6-methyl-5-sulfanylidene-2H-1,2,4-triazin-3-one;
    6-Methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one;
    1383425
    40301
    V8R    		 2 C22 H22 N2 O6 InChI=1S/C22H22N2O6/c25-1
    8-17(22(28)29)24-12-14(23
    -21(24)20(27)19(18)26)10-
    9-13-5-4-8-16(11-13)30-15
    -6-2-1-3-7-15/h1-8,11-12,
    17-20,25-27H,9-10H2,(H,28
    ,29)/t17-,18+,19-,20+/m0/
    s1;
    FCQUVPLCJSCNPK-ZGXWSNOMSA-N    		 O[CH]1[CH](O)[CH](n2cc(CCc3cccc(Oc4ccccc
    4)c3)nc2[CH]1O)C(O)=O; c1ccc(cc1)Oc2cccc
    (c2)CCc3cn4c(n3)[C@@H]([C@H]([C@@H]([C@H
    ]4C(=O)O)O)O)O; O[C@H]1[C@H](O)[C@H](n2c
    c(CCc3cccc(Oc4ccccc4)c3)nc2[C@@H]1O)C(O)
    =O; c1ccc(cc1)Oc2cccc(c2)CCc3cn4c(n3)C(C
    (C(C4C(=O)O)O)O)O    		 (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
    40302
    V8T
    ZINC000004992623    		 1 C11 H17 N O InChI=1S/C11H17NO/c1-8(2)
    13-11-6-4-10(5-7-11)9(3)1
    2/h4-9H,12H2,1-3H3/t9-/m1
    /s1;
    QDLPHPPYMUBDRB-SECBINFHSA-N    		 CC(C)Oc1ccc(cc1)C(C)N; C[C@H](c1ccc(cc1)
    OC(C)C)N; CC(C)Oc1ccc(cc1)[CH](C)N; CC(C
    )Oc1ccc(cc1)[C@@H](C)N    		 (1R)-1-{4-[(propan-2-yl)oxy]phenyl}ethan-1-amine
    40303
    V8U    		 2 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,34-35H,2,7,9-15H2,1
    ,3-6H3,(H,38,39)(H,40,41);
    UETWWFBMDBJSDH-UHFFFAOYSA-N    		 CCC1=C(C(=O)N=C1Cc2c(c(c([nH]2)Cc3c(c(c(
    [nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CC
    C(=O)O)C)C; CCC1=C(C)C(=O)N=C1Cc2[nH]c(C
    c3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O
    )=O)c(CCC(O)=O)c2C    		 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    40304
    V8W
    ZINC000098209522    		 0 C5 H12 N2 O InChI=1S/C5H12N2O/c6-5(8)
    4-2-1-3-7-4/h4-5,7-8H,1-3
    ,6H2/t4-,5+/m0/s1;
    ZLLTUYBXZZQUBK-CRCLSJGQSA-N    		 N[C@H](O)[C@@H]1CCCN1; C1CC(NC1)C(N)O; C
    1C[C@H](NC1)[C@H](N)O; N[CH](O)[CH]1CCCN
    1; OC(N)C1NCCC1    		 (R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol
    40305
    V8Y    		 1 C17 H20 Cl N O4 S InChI=1S/C17H20ClNO4S/c18
    -15-9-5-8-14-13(15)7-6-10
    -16(14)24(22,23)19-12-4-2
    -1-3-11-17(20)21/h5-10,19
    H,1-4,11-12H2,(H,20,21);
    MGDCSPFNRAHLFD-UHFFFAOYSA-N    		 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCC(=O
    )O; OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl)
    cccc12; Clc1c2cccc(S(NCCCCCCC(=O)O)(=O)=
    O)c2ccc1    		 7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid
    40306
    V8Z
    CHEMBL251280
    ZINC000030726967    		 2 C15 H24 InChI=1S/C15H24/c1-13-7-5
    -8-14(2)10-12-15(3,4)11-6
    -9-13/h6-7,10-11H,5,8-9,1
    2H2,1-4H3/b11-6+,13-7+,14
    -10+;
    FAMPSKZZVDUYOS-HRGUGZIWSA-N    		 CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)C; CC1=C
    CC(C=CCC(=CCC1)C)(C)C; CC1=CCC(C)(C)C=CC
    C(=CCC1)C; C/C/1=C\CC(C=CC/C(=C/CC1)/C)(
    C)C    		 (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene;
    (1E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene;
    134687947;
    alpha-Caryophyllene;
    3,7,10-Humulatriene
    40307
    V90
    CHEMBL3359179
    ZINC000209010090    		 11 C16 H23 F3 N2 O3 S2 InChI=1S/C16H23F3N2O3S2/c
    17-11-12(18)16(26(20,23)2
    4)14(13(19)15(11)25-9-8-2
    2)21-10-6-4-2-1-3-5-7-10/
    h10,21-22H,1-9H2,(H2,20,2
    3,24);
    ZUTOCUUMVDYVHW-UHFFFAOYSA-N    		 O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCC
    CCC1; N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c
    1NC2CCCCCCC2; C1CCCC(CCC1)Nc2c(c(c(c(c2S
    (=O)(=O)N)F)F)SCCO)F    		 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
    40308
    V91    		 4 C16 H18 N4 O2 S2 InChI=1S/C16H18N4O2S2/c21
    -14(11-2-1-5-17-11)19-13-
    4-3-12(24-13)16(22)20-8-1
    0(9-20)15-18-6-7-23-15/h3
    -4,6-7,10-11,17H,1-2,5,8-
    9H2,(H,19,21)/t11-/m0/s1;
    XXEFZFWFYAPRID-NSHDSACASA-N    		 O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4
    CCCN4; O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn
    3)[C@@H]4CCCN4; c1cc(sc1C(=O)N2CC(C2)c3n
    ccs3)NC(=O)[C@@H]4CCCN4; c1cc(sc1C(=O)N2
    CC(C2)c3nccs3)NC(=O)C4CCCN4; C(C1CCCN1)(
    Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O    		 N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide
    40309
    V92
    CHEMBL1975609
    ZINC000005974905    		 1 C10 H6 N2 O2 InChI=1S/C10H6N2O2/c11-5-
    7-9(13)6-3-1-2-4-8(6)12-1
    0(7)14/h1-4H,(H2,12,13,14
    );
    CRRUFISVDCIBAP-UHFFFAOYSA-N    		 OC1=C(C#N)C(=O)Nc2ccccc12; c1ccc2c(c1)C(
    =C(C(=O)N2)C#N)O; OC=1c2ccccc2NC(=O)C=1C
    #N    		 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile
    40310
    V95
    CHEMBL685
    DB00643
    ZINC000000121541    		 3 C16 H13 N3 O3 InChI=1S/C16H13N3O3/c1-22
    -16(21)19-15-17-12-8-7-11
    (9-13(12)18-15)14(20)10-5
    -3-2-4-6-10/h2-9H,1H3,(H2
    ,17,18,19,21);
    OPXLLQIJSORQAM-UHFFFAOYSA-N    		 COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;
    Mebendazole;
    4030
    40311
    V96
    ZINC000085994782    		 1 C25 H17 N O13 InChI=1S/C25H17NO13/c26-9
    (23(34)35)4-6-1-2-10(27)7
    (3-6)13-20(31)17-16(22(33
    )21(13)32)18(29)8-5-11(28
    )14(24(36)37)15(25(38)39)
    12(8)19(17)30/h1-3,5,9,27
    -28,31-33H,4,26H2,(H,34,3
    5)(H,36,37)(H,38,39)/t9-/
    m0/s1;
    VRXULZFQCGXCRV-VIFPVBQESA-N    		 N[C@@H](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c
    4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)C(O
    )=O; N[CH](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=
    O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)
    C(O)=O; c1cc(c(cc1C[C@@H](C(=O)O)N)c2c(c
    3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C
    (=O)O)O)O)O; c1cc(c(cc1CC(C(=O)O)N)c2c(c
    3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C
    (=O)O)O)O)O    		 7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
    40312
    V97
    CHEMBL4741259    		 1 C20 H22 N4 O6 S2 InChI=1S/C20H22N4O6S2/c21
    -20-23-16(27)12-9-11(32-1
    8(12)24-20)4-2-1-3-10-5-7
    -14(31-10)17(28)22-13(19(
    29)30)6-8-15(25)26/h5,7,9
    ,13H,1-4,6,8H2,(H,22,28)(
    H,25,26)(H,29,30)(H3,21,2
    3,24,27)/t13-/m0/s1;
    IFTGJDSAOAUHRL-ZDUSSCGKSA-N    		 NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(
    O)=O)C(O)=O)cc2C(=O)N1; c1cc(sc1CCCCc2cc
    3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)
    C(=O)O; c23sc(CCCCc1ccc(C(=O)NC(CCC(O)=O
    )C(O)=O)s1)cc2C(NC(=N3)N)=O; c1cc(sc1CCC
    Cc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)
    C(=O)O; NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[CH
    ](CCC(O)=O)C(O)=O)cc2C(=O)N1    		 N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid
    40313
    V98
    ZINC000584905712    		 1 C31 H38 Cl N3 O4 S2 InChI=1S/C31H38ClN3O4S2/c
    32-28-12-10-26(11-13-28)2
    4-35(29-8-4-5-9-29)41(38,
    39)31-16-14-30(15-17-31)4
    0(36,37)34(22-25-6-2-1-3-
    7-25)23-27-18-20-33-21-19
    -27/h1-3,6-7,10-17,27,29,
    33H,4-5,8-9,18-24H2;
    SCLQBRLPJHXGKJ-UHFFFAOYSA-N    		 c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc
    3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5; Clc1
    ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](
    =O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1    		 ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
    40314
    V99
    ZINC000004294077    		 2 C6 H12 N4 S InChI=1S/C6H12N4S/c1-3-5-
    8-9-6(10(5)7)11-4-2/h3-4,
    7H2,1-2H3;
    OXLLCDWVFPLRIE-UHFFFAOYSA-N    		 CCc1nnc(n1N)SCC; CCSc1nnc(CC)n1N 3-ethyl-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amine
    40315
    V9A
    CHEMBL4789686    		 1 C20 H22 N4 O7 S InChI=1S/C20H22N4O7S/c21-
    20-23-16(27)12-9-11(32-18
    (12)24-20)4-2-1-3-10-5-7-
    14(31-10)17(28)22-13(19(2
    9)30)6-8-15(25)26/h5,7,9,
    13H,1-4,6,8H2,(H,22,28)(H
    ,25,26)(H,29,30)(H3,21,23
    ,24,27)/t13-/m0/s1;
    LYDGQYDYRQVOBF-ZDUSSCGKSA-N    		 c1cc(oc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N
    C(CCC(=O)O)C(=O)O; c1cc(oc1CCCCc2cc3c(s2
    )N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)
    O; NC1=Nc2sc(CCCCc3oc(cc3)C(=O)N[C@@H](C
    CC(O)=O)C(O)=O)cc2C(=O)N1; NC1=Nc2sc(CCC
    Cc3oc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2
    C(=O)N1; OC(CCC(C(O)=O)NC(=O)c3ccc(CCCCc
    1cc2c(s1)N=C(N)NC2=O)o3)=O    		 N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid
    40316
    V9B
    CHEMBL4873541
    ZINC000001394991    		 1 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-3-8
    (12)6-4-7(11-5-6)9(13)10-
    2/h4-5,11H,3H2,1-2H3,(H,1
    0,13);
    CWMKCPQGJKUMBN-UHFFFAOYSA-N    		 CCC(=O)c1cc([nH]c1)C(=O)NC; CCC(=O)c1c[n
    H]c(c1)C(=O)NC    		 N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide;
    N-methyl-4-propionyl-1H-pyrrole-2-carboxamide;
    1481809
    40317
    V9C
    CHEMBL1253290
    ZINC000006579502    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c11-9(1
    2)10-7-6-8-4-2-1-3-5-8/h1
    -5,10H,6-7H2,(H,11,12);
    FQCDZURCBARRDO-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC(=O)O; OC(=O)NCCc1ccccc1 2-phenylethylcarbamic acid
    40318
    V9D
    ZINC000009871827    		 22 C8 H8 N2 O4 InChI=1S/C8H8N2O4/c11-7(9
    -13)5-2-1-3-6(4-5)8(12)10
    -14/h1-4,13-14H,(H,9,11)(
    H,10,12);
    OGCHBHAGINIXOG-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)NO)C(=O)NO; C(=O)(NO)c1c
    ccc(c1)C(NO)=O; ONC(=O)c1cccc(c1)C(=O)NO    		 N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide
    40319
    V9E
    CHEMBL4849033    		 1 C13 H12 Cl N5 S InChI=1S/C13H12ClN5S/c1-1
    9-7-8(5-9-3-2-4-20-9)12(1
    8-19)10-6-11(14)17-13(15)
    16-10/h2-4,6-7H,5H2,1H3,(
    H2,15,16,17);
    VPCGXMWBHSCODI-UHFFFAOYSA-N    		 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccs3; Cn1
    cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3    		 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
    40320
    V9F    		 1 C29 H33 N5 O6 InChI=1S/C29H33N5O6/c1-29
    -18-33(28(37)31(2)27(29)3
    6)17-24-25(29)22-15-21(40
    -14-11-32-9-12-39-13-10-3
    2)7-8-23(22)34(24)16-19-3
    -5-20(6-4-19)26(35)30-38/
    h3-8,15,38H,9-14,16-18H2,
    1-2H3,(H,30,35)/t29-/m1/s
    1;
    OKUHUZQAZMDBHT-GDLZYMKVSA-N    		 CN1C(=O)[N]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5cc
    c(OCCN6CCOCC6)cc5c3[C](C)(C2)C1=O; CN1C(
    =O)[N@@]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(O
    CCN6CCOCC6)cc5c3[C@@](C)(C2)C1=O; C[C@@]
    12CN(Cc3c1c4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)
    OCCN6CCOCC6)C(=O)N(C2=O)C; CC12CN(Cc3c1c
    4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)OCCN6CCOCC6
    )C(=O)N(C2=O)C    		 Marbostat 200
    40321
    V9G    		 11 C22 H32 N10 O17 P3 InChI=1S/C22H32N10O17P3/c
    1-30-7-32(18-11(30)19(36)
    29-22(24)28-18)20-14(35)1
    2(33)8(46-20)3-44-50(37,3
    8)48-52(41,42)49-51(39,40
    )45-4-9-13(34)15(43-2)21(
    47-9)31-6-27-10-16(23)25-
    5-26-17(10)31/h5-9,12-15,
    20-21,33-35H,3-4H2,1-2H3,
    (H,37,38)(H,39,40)(H,41,4
    2)(H2,23,25,26)(H3,24,28,
    29,36)/t8-,9-,12-,13-,14-
    ,15-,20-,21-/m1/s1;
    WZAAWBDISKLAIE-NAGRZYTCSA-N    		 CN1C=[N](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cn
    c6c5ncnc6N)OC)O)O)O; CN1C=[N](C2=C1C(=O)
    NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OC)O
    )O)O; CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[
    CH]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n
    5cnc6c(N)ncnc56; CO[C@@H]1[C@H](O)[C@@H]
    (CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@
    H]2O[C@H]([C@H](O)[C@@H]2O)[n]3cn(C)c4C(
    =O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56    		 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE
    40322
    V9H
    CHEMBL4854042    		 1 C20 H26 N4 O3 InChI=1S/C20H26N4O3/c1-13
    (14-6-4-3-5-7-14)24-18(12
    -17(23-24)19(26)21-2)20(2
    7)22-15-8-10-16(25)11-9-1
    5/h3-7,12-13,15-16,25H,8-
    11H2,1-2H3,(H,21,26)(H,22
    ,27)/t13-,15-,16-/m0/s1;
    LEXSRVMWXAFLMV-BPUTZDHNSA-N    		 CC(c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CC
    C(CC3)O; CNC(=O)c1cc(n(n1)[C@@H](C)c2ccc
    cc2)C(=O)N[C@H]3CC[C@H](O)CC3; C[C@@H](c
    1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC
    3)O; CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(
    =O)N[CH]3CC[CH](O)CC3    		 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide;
    N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide
    40323
    V9I
    ZINC000043729698    		 1 C10 H18 N2 O4 InChI=1S/C10H18N2O4/c1-3-
    16-10(14)12-6-4-5-8(7-12)
    9(13)11-15-2/h8H,3-7H2,1-
    2H3,(H,11,13)/t8-/m0/s1;
    CUKXABWTVVSDEP-QMMMGPOBSA-N    		 CCOC(=O)N1CCC[CH](C1)C(=O)NOC; CCOC(=O)N
    1CCC[C@@H](C1)C(=O)NOC; CONC(=O)C1CCCN(C
    1)C(=O)OCC; CCOC(=O)N1CCCC(C1)C(=O)NOC    		 ethyl (3S)-3-(methoxycarbamoyl)piperidine-1-carboxylate
    40324
    V9J
    CHEMBL3763743
    ZINC000142811360    		 2 C20 H13 F O3 S InChI=1S/C20H13FO3S/c21-1
    3-3-1-12(2-4-13)19-17-10-
    7-15(23)11-18(17)25-20(19
    )24-16-8-5-14(22)6-9-16/h
    1-11,22-23H;
    UDBMVVLTKJMPCJ-UHFFFAOYSA-N    		 c1cc(ccc1c2c3ccc(cc3sc2Oc4ccc(cc4)O)O)F;
    Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1
    ; c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(
    cc4)F    		 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
    40325
    V9K
    CHEMBL4865767    		 1 C21 H26 N2 O4 InChI=1S/C21H26N2O4/c1-13
    (14-6-4-3-5-7-14)19-17(12
    -18(27-19)21(26)22-2)20(2
    5)23-15-8-10-16(24)11-9-1
    5/h3-7,12-13,15-16,24H,8-
    11H2,1-2H3,(H,22,26)(H,23
    ,25)/t13-,15-,16-/m0/s1;
    BRAMSTZRKUJRKS-BPUTZDHNSA-N    		 CNC(=O)c1oc([C@@H](C)c2ccccc2)c(c1)C(=O)
    N[C@H]3CC[C@H](O)CC3; CC(c1ccccc1)c2c(cc
    (o2)C(=O)NC)C(=O)NC3CCC(CC3)O; CNC(=O)c1
    oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH
    ](O)CC3; C[C@@H](c1ccccc1)c2c(cc(o2)C(=O
    )NC)C(=O)NC3CCC(CC3)O    		 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide;
    N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide
    40326
    V9M    		 0 C15 H32 N O2 InChI=1S/C15H31NO2/c1-11(
    2)13(14(17)18)16(7)9-8-12
    (3)10-15(4,5)6/h11-13H,8-
    10H2,1-7H3,(H,17,18)/p+1/
    t12-,13-/m0/s1;
    OJDKVOGMPHTYGS-STQMWFEESA-O    		 C[C@@H](CC[NH+](C)[C@@H](C(C)C)C(=O)O)CC
    (C)(C)C; CC(C)[CH]([NH+](C)CC[CH](C)CC(C
    )(C)C)C(O)=O; CC(C)[C@H]([NH+](C)CC[C@H]
    (C)CC(C)(C)C)C(O)=O; CC(C)C(C(=O)O)[NH+]
    (C)CCC(C)CC(C)(C)C; C(C(C(C)C)[NH+](CCC(
    CC(C)(C)C)C)C)(O)=O    		 (3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
    40327
    V9N
    CHEMBL4848969    		 1 C23 H24 N2 O4 InChI=1S/C23H24N2O4/c1-23
    (14-6-4-3-5-7-14)12-29-20
    -15(22(27)24-2)8-13(9-18(
    20)23)21(26)25-19-16-10-2
    8-11-17(16)19/h3-9,16-17,
    19H,10-12H2,1-2H3,(H,24,2
    7)(H,25,26)/t16-,17+,19+,
    23-/m0/s1;
    RDGLEZJKVBSRJX-MUCNXURCSA-N    		 CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)
    NC4[CH]5COC[CH]45; C[C@]1(COc2c1cc(cc2C(
    =O)NC)C(=O)NC3[C@H]4[C@@H]3COC4)c5ccccc5
    ; CC1(COc2c1cc(cc2C(=O)NC)C(=O)NC3C4C3CO
    C4)c5ccccc5; CNC(=O)c1cc(cc2c1OC[C@@]2(C
    )c3ccccc3)C(=O)NC4[C@@H]5COC[C@H]45    		 (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide;
    rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
    40328
    V9O    		 1 C24 H17 N O11 InChI=1S/C24H17NO11/c25-4
    -3-7-1-2-10(26)8(5-7)13-2
    0(30)17-16(22(32)21(13)31
    )18(28)9-6-11(27)14(23(33
    )34)15(24(35)36)12(9)19(1
    7)29/h1-2,5-6,26-27,30-32
    H,3-4,25H2,(H,33,34)(H,35
    ,36);
    QPCFHDQETKDGHT-UHFFFAOYSA-N    		 NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)
    c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O; c1cc(c(c
    c1CCN)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3
    =O)C(=O)O)C(=O)O)O)O)O    		 7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
    40329
    V9P
    ZINC000002569851    		 2 C5 H7 Cl N2 InChI=1S/C5H7ClN2/c6-1-3-
    8-4-2-7-5-8/h2,4-5H,1,3H2;
    WQRYDDUXWFSPQG-UHFFFAOYSA-N    		 c1cn(cn1)CCCl; ClCCn1ccnc1 1-(2-chloroethyl)-1H-imidazole
    40330
    V9Q
    CHEMBL4874566    		 1 C24 H23 N3 O4 InChI=1S/C24H23N3O4/c1-25
    -24(29)16-8-12(23(28)27-2
    1-18-9-30-10-19(18)21)7-1
    5-17(11-31-22(15)16)13-3-
    2-4-20-14(13)5-6-26-20/h2
    -8,17-19,21,26H,9-11H2,1H
    3,(H,25,29)(H,27,28)/t17-
    ,18-,19+,21+/m0/s1;
    MXVFNUYYLNWAFZ-CTAFRAEOSA-N    		 CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc
    34)C(=O)NC5[CH]6COC[CH]56; CNC(=O)c1cc(c
    c2c1OCC2c3cccc4c3cc[nH]4)C(=O)NC5C6C5COC
    6; CNC(=O)c1cc(cc2c1OC[C@H]2c3cccc4c3cc[
    nH]4)C(=O)NC5[C@H]6[C@@H]5COC6; CNC(=O)c
    1cc(cc2[C@@H](COc12)c3cccc4[nH]ccc34)C(=
    O)NC5[C@@H]6COC[C@H]56    		 (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;
    N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
    40331
    V9R    		 1 C31 H41 N5 O7 InChI=1S/C31H41N5O7/c1-31
    (2,3)43-30(42)35-22-10-7-
    15-36(29(22)41)24(16-19-1
    1-12-19)27(39)34-23(17-21
    -13-14-32-26(21)38)25(37)
    28(40)33-18-20-8-5-4-6-9-
    20/h4-10,15,19,21,23-25,3
    7H,11-14,16-18H2,1-3H3,(H
    ,32,38)(H,33,40)(H,34,39)
    (H,35,42)/t21-,23-,24+,25
    -/m0/s1;
    FRACPXUHUTXLCX-CGBRIMPHSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@H](CC2CC
    2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](C(
    =O)NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN
    (C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O
    )NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN([
    CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)C(=O)NCc4ccccc4)C1=O; CC(C)(C)OC(=O)N
    C1=CC=CN([C@H](CC2CC2)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O    		 ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    (R,S,S)-13b;
    13b-H;
    ketoamide inhibitor 13b (bound)
    40332
    V9S    		 3 C35 H31 N5 O4 S InChI=1S/C35H31N5O4S/c41-
    33(36-21-24-10-5-2-6-11-2
    4)30-22-45-35(38-30)40-39
    -29-13-7-12-25-14-15-26(2
    0-27(25)29)28-16-17-31(32
    (37-28)34(42)43)44-19-18-
    23-8-3-1-4-9-23/h1-6,8-11
    ,14-17,20,22H,7,12-13,18-
    19,21H2,(H,36,41)(H,38,40
    )(H,42,43)/b39-29+;
    LPGFMHLHQPZQLK-YWIBTEMISA-N    		 OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=N
    /Nc5scc(n5)C(=O)NCc6ccccc6)\c4c3; s5c(N/
    N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2cccc
    c2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O; OC(=O)
    c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=NNc5scc
    (n5)C(=O)NCc6ccccc6)c4c3; c1ccc(cc1)CCOc
    2ccc(nc2C(=O)O)c3ccc4c(c3)/C(=N/Nc5nc(cs
    5)C(=O)NCc6ccccc6)/CCC4; c1ccc(cc1)CCOc2
    ccc(nc2C(=O)O)c3ccc4c(c3)C(=NNc5nc(cs5)C
    (=O)NCc6ccccc6)CCC4    		 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
    40333
    V9T    		 1 C28 H38 N6 O3 InChI=1S/C28H38N6O3/c1-29
    -23-13-24(32-18-31-23)33-
    11-3-10-28(37,17-33)15-30
    -26(36)21-7-4-19(12-22(21
    )35)14-34-16-27(8-2-9-27)
    25(34)20-5-6-20/h4,7,12-1
    3,18,20,25,35,37H,2-3,5-6
    ,8-11,14-17H2,1H3,(H,30,3
    6)(H,29,31,32)/t25-,28+/m
    0/s1;
    JWBZACHWPMPYIU-LBNVMWSVSA-N    		 CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3O
    )CN4CC5(C4C6CC6)CCC5)O; CNc1cc(ncn1)N2CC
    C[C@](C2)(CNC(=O)c3ccc(cc3O)CN4CC5([C@@H
    ]4C6CC6)CCC5)O; CNc1cc(ncn1)N2CCC[C@@](O
    )(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6)
    cc3O)C2; CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)
    c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2    		 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
    40334
    V9U
    ZINC000136955503    		 2 C8 H5 Cl N2 O InChI=1S/C8H5ClN2O/c9-4-1
    -2-5-6(3-4)8(12)11-7(5)10
    /h1-3H,(H2,10,11,12);
    KLICXIFDRLZSGO-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)C(=O)N=C2N; NC1=NC(=O)c2cc(
    Cl)ccc12    		 3-azanyl-6-chloranyl-isoindol-1-one
    40335
    V9V
    CHEMBL4790375    		 1 C19 H20 N4 O6 S2 InChI=1S/C19H20N4O6S2/c20
    -19-22-15(26)11-8-10(31-1
    7(11)23-19)3-1-2-9-4-6-13
    (30-9)16(27)21-12(18(28)2
    9)5-7-14(24)25/h4,6,8,12H
    ,1-3,5,7H2,(H,21,27)(H,24
    ,25)(H,28,29)(H3,20,22,23
    ,26)/t12-/m0/s1;
    VCNJYHGDMDELAI-LBPRGKRZSA-N    		 c21C(NC(=Nc1sc(c2)CCCc3ccc(C(NC(CCC(=O)O
    )C(=O)O)=O)s3)N)=O; c1cc(sc1CCCc2cc3c(s2
    )N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O; NC
    1=Nc2sc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)
    C(O)=O)cc2C(=O)N1; NC1=Nc2sc(CCCc3sc(cc3
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
    ; c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)
    N[C@@H](CCC(=O)O)C(=O)O    		 N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid
    40336
    V9W    		 1 C32 H41 N7 O InChI=1S/C32H41N7O/c1-31(
    2)12-15-38(16-13-31)21-25
    -9-10-26-27(17-25)37-29(3
    6-26)19-32(40)11-6-14-39(
    22-32)30-18-28(34-23-35-3
    0)33-20-24-7-4-3-5-8-24/h
    3-5,7-10,17-18,23,40H,6,1
    1-16,19-22H2,1-2H3,(H,36,
    37)(H,33,34,35)/t32-/m1/s
    1;
    YTMRIXJBQMOKPZ-JGCGQSQUSA-N    		 CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C]4(O)CCCN(
    C4)c5cc(NCc6ccccc6)ncn5)nc3c2; CC1(C)CCN
    (CC1)Cc2ccc3[nH]c(C[C@]4(O)CCCN(C4)c5cc(
    NCc6ccccc6)ncn5)nc3c2; CC1(CCN(CC1)Cc2cc
    c3c(c2)nc([nH]3)C[C@@]4(CCCN(C4)c5cc(ncn
    5)NCc6ccccc6)O)C; CC1(CCN(CC1)Cc2ccc3c(c
    2)nc([nH]3)CC4(CCCN(C4)c5cc(ncn5)NCc6ccc
    cc6)O)C    		 (3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol
    40337
    V9X
    CHEMBL1338144
    ZINC000000192347    		 2 C11 H12 N2 O InChI=1S/C11H12N2O/c12-11
    (14)6-5-8-7-13-10-4-2-1-3
    -9(8)10/h1-4,7,13H,5-6H2,
    (H2,12,14);
    OTVHXWFANORBAK-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCC(=O)N; NC(=O)CCc1
    c[nH]c2ccccc12; NC(=O)CCc1c[NH]c2ccccc21    		 3-(1H-indol-3-yl)propanamide
    40338
    V9Y
    ZINC000005260243    		 8 C6 H6 N2 O5 InChI=1S/C6H6N2O5/c9-5(7-
    11)3-1-2-4(13-3)6(10)8-12
    /h1-2,11-12H,(H,7,9)(H,8,
    10);
    PJWJTAUUGOFUIE-UHFFFAOYSA-N    		 c1cc(oc1C(=O)NO)C(=O)NO; C(=O)(NO)c1ccc(
    o1)C(=O)NO; ONC(=O)c1oc(cc1)C(=O)NO    		 N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide
    40339
    V9Z
    CHEMBL4878540    		 1 C27 H30 N2 O3 InChI=1S/C27H30N2O3/c1-19
    -15-23(16-20(2)26(19)32-4
    )27(31)29(18-25(30)28-3)1
    7-24(21-11-7-5-8-12-21)22
    -13-9-6-10-14-22/h5-16,24
    H,17-18H2,1-4H3,(H,28,30);
    NLJFSVIZSWAERX-UHFFFAOYSA-N    		 CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)c3cc
    (C)c(OC)c(C)c3; Cc1cc(cc(c1OC)C)C(=O)N(C
    C(c2ccccc2)c3ccccc3)CC(=O)NC    		 N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide;
    N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide
    40340
    VA
    ZINC000059696286    		 2 C20 H38 O2 InChI=1S/C20H38O2/c1-3-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-22-20(2)21
    /h8-9H,3-7,10-19H2,1-2H3/
    b9-8-;
    QSZKEDWVAOAFQY-HJWRWDBZSA-N    		 O=C(OCCCCCCCCCC\C=C/CCCCCC)C; CCCCCC\C=C
    /CCCCCCCCCCOC(=O)C; CCCCCCC=CCCCCCCCCCCO
    C(C)=O; CCCCCCC=CCCCCCCCCCCOC(=O)C; CCCC
    CC\C=C/CCCCCCCCCCOC(C)=O    		 (Z)-OCTADEC-11-ENYL ACETATE
    40341
    VA0    		 1 C37 H45 N O12 InChI=1S/C37H45NO12/c1-16
    -11-10-12-17(2)36(46)38-2
    3-15-24(40)26-27(32(23)44
    )31(43)21(6)34-28(26)35(4
    5)37(8,50-34)48-14-13-25(
    47-9)18(3)33(49-22(7)39)2
    0(5)30(42)19(4)29(16)41/h
    10-16,18-20,25,29-30,33,4
    1-43H,1-9H3,(H,38,46)/b11
    -10?,14-13+,17-12-/t16-,1
    8+,19+,20+,25-,29-,30+,33
    +,37-/m0/s1;
    BTVYFIMKUHNOBZ-YVIRQOHVSA-N    		 Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(
    C(C=CC=C(C(=O)NC(=CC3=O)C2=O)C)C)O)C)O)C
    )OC(=O)C)C)OC)C)O; Cc1c(c2c3c4c1O[C@@](C
    4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@
    @H]([C@@H]([C@H]([C@H](/C=C\C=C(/C(=O)NC
    (=CC3=O)C2=O)\C)C)O)C)O)C)OC(=O)C)C)OC)C
    )O; CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4
    C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C\[
    C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](
    C)[C@H](OC(C)=O)[C@@H]1C)C; CO[CH]1C=CO[
    C]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=
    O)NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH]
    (O)[CH](C)[CH](OC(C)=O)[CH]1C)C; CC(=O)O
    C1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4C(=O)C(
    =CC(=O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C
    (C)C(O)C1C    		 Rifamycin S;
    (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
    40342
    VA1
    CHEMBL235073
    ZINC000170095921    		 2 C11 H10 B N O4 S InChI=1S/C11H10BNO4S/c14-
    6-13(7-15)5-8-1-2-10-9(3-
    8)4-11(18-10)12(16)17/h1-
    4,6-7,16-17H,5H2;
    GVTZPLCQJFQOTQ-UHFFFAOYSA-N    		 OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1; B(c1cc2c
    c(ccc2s1)CN(C=O)C=O)(O)O; O=CN(C=O)Cc2cc
    1c(sc(c1)B(O)O)cc2    		 {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID;
    5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID
    40343
    VA3
    DB04219    		 1 O8 V3 InChI=1S/H2O.7O.3V/h1H2;;
    ;;;;;;;;/q;;;;;;;-1;;;+1/
    p-1;
    YEAGUQJQPBKCCU-UHFFFAOYSA-M    		 O.[O-].O=[V](=O)O[V]O[V](=O)=O; [O-]=[V]
    ([O])(O[V](=O)=O)O[V](=O)=O    		 TRIVANADATE
    40344
    VA4    		 1 C11 H17 Cl N5 O11 P3 InChI=1S/C11H17ClN5O11P3/
    c12-11(29(19,20)21)30(22,
    23)28-31(24,25)26-2-6-5(1
    8)1-7(27-6)17-4-16-8-9(13
    )14-3-15-10(8)17/h3-7,11,
    18H,1-2H2,(H,22,23)(H,24,
    25)(H2,13,14,15)(H2,19,20
    ,21)/t5-,6+,7+,11+/m0/s1;
    VNWJWEHIFBMHOO-ZSJKCOSDSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO
    [P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=
    O)O3; n1c(c2c(nc1)n(cn2)C3OC(C(C3)O)COP(
    =O)(O)OP(O)(C(P(=O)(O)O)Cl)=O)N; c1nc(c2
    c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C(
    P(=O)(O)O)Cl)O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)([C
    @@H](P(=O)(O)O)Cl)O)O)N; Nc1ncnc2n(cnc12
    )[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=
    O)[CH](Cl)[P](O)(O)=O)O3    		 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine
    40345
    VA5    		 1 C11 H16 Cl F N5 O11 P3 InChI=1S/C11H16ClFN5O11P3
    /c12-11(13,30(20,21)22)31
    (23,24)29-32(25,26)27-2-6
    -5(19)1-7(28-6)18-4-17-8-
    9(14)15-3-16-10(8)18/h3-7
    ,19H,1-2H2,(H,23,24)(H,25
    ,26)(H2,14,15,16)(H2,20,2
    1,22)/t5-,6-,7+,11-/m1/s1;
    MGXOAMBWOAGILL-FHZUQPTBSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(=O)O[P](O)(=O)[C](F)(Cl)[P](O)(O)=O)O
    3; Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@@
    H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P
    ](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O
    3)COP(=O)(O)OP(=O)(C(F)(P(=O)(O)O)Cl)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@H
    ](O3)COP(=O)(O)OP(=O)([C@](F)(P(=O)(O)O)
    Cl)O)O)N; P(=O)(O)(OP(O)(C(Cl)(P(O)(O)=O
    )F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O    		 9-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-threo-pentofuranosyl}-9H-purin-6-amine
    40346
    VA6    		 1 C11 H16 F2 N5 O11 P3 InChI=1S/C11H16F2N5O11P3/
    c12-11(13,30(20,21)22)31(
    23,24)29-32(25,26)27-2-6-
    5(19)1-7(28-6)18-4-17-8-9
    (14)15-3-16-10(8)18/h3-7,
    19H,1-2H2,(H,23,24)(H,25,
    26)(H2,14,15,16)(H2,20,21
    ,22)/t5-,6+,7-/m0/s1;
    QVHRTXWVFSLQPZ-XVMARJQXSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O3;
    c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP
    (=O)(C(F)(F)P(=O)(O)O)O)O)N; n1c(c2c(nc1
    )n(cn2)C3CC(O)C(COP(O)(=O)OP(C(P(O)(O)=O
    )(F)F)(O)=O)O3)N; c1nc(c2c(n1)n(cn2)[C@@
    H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F
    )(F)P(=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@
    @H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(
    =O)C(F)(F)[P](O)(O)=O)O3    		 9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
    40347
    VA7    		 1 C11 H16 Cl2 N5 O11 P3 InChI=1S/C11H16Cl2N5O11P3
    /c12-11(13,30(20,21)22)31
    (23,24)29-32(25,26)27-2-6
    -5(19)1-7(28-6)18-4-17-8-
    9(14)15-3-16-10(8)18/h3-7
    ,19H,1-2H2,(H,23,24)(H,25
    ,26)(H2,14,15,16)(H2,20,2
    1,22)/t5-,6+,7+/m0/s1;
    AQFODBPFKZIBHW-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP
    (=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N; Nc1ncnc2n
    (cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O
    )O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3; n1c
    (c2c(nc1)n(cn2)C3OC(C(C3)O)COP(=O)(O)OP(
    O)(C(P(O)(O)=O)(Cl)Cl)=O)N; c1nc(c2c(n1)
    n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O
    P(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[
    P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3    		 2'-deoxy-5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
    40348
    VA8    		 1 C33 H42 N8 O2 InChI=1S/C33H42N8O2/c1-32
    (2)12-15-40(16-13-32)19-2
    4-7-9-25(10-8-24)31(42)35
    -20-33(43)11-4-14-41(21-3
    3)29-17-28(37-23-38-29)34
    -18-26-5-3-6-27-30(26)39-
    22-36-27/h3,5-10,17,22-23
    ,43H,4,11-16,18-21H2,1-2H
    3,(H,35,42)(H,36,39)(H,34
    ,37,38)/t33-/m1/s1;
    IASLOXMPEUOUSU-MGBGTMOVSA-N    		 CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)
    CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4; CC
    1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C]3(O)CCC
    N(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4; CC1(C
    CN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)
    c4cc(ncn4)NCc5cccc6c5[nH]cn6)O)C; CC1(CC
    N(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(
    ncn4)NCc5cccc6c5[nH]cn6)O)C    		 ~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide
    40349
    VA9
    CHEMBL2037378
    ZINC000061389537    		 1 C26 H19 N O12 InChI=1S/C26H19NO12/c1-8(
    28)27-5-4-9-2-3-12(29)10(
    6-9)15-22(33)19-18(24(35)
    23(15)34)20(31)11-7-13(30
    )16(25(36)37)17(26(38)39)
    14(11)21(19)32/h2-3,6-7,2
    9-30,33-35H,4-5H2,1H3,(H,
    27,28)(H,36,37)(H,38,39);
    IHLWXZNPOVMUFQ-UHFFFAOYSA-N    		 CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c
    4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O; CC
    (=O)NCCc1ccc(c(c1)c2c(c3c(c(c2O)O)C(=O)c
    4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O    		 7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
    40350
    VAA
    ZINC000031976707    		 4 C15 H24 N8 O6 S InChI=1S/C15H24N8O6S/c1-6
    (2)8(16)14(26)22-30(27,28
    )21-3-7-10(24)11(25)15(29
    -7)23-5-20-9-12(17)18-4-1
    9-13(9)23/h4-8,10-11,15,2
    1,24-25H,3,16H2,1-2H3,(H,
    22,26)(H2,17,18,19)/t7-,8
    +,10-,11-,15-/m1/s1;
    ILBDFTSSTCBHRF-CYUGOOACSA-N    		 CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23;
    O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)C(C)C; CC(C)[C@@H](C(=O)NS(=O)
    (=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O)N; CC(C)C(C(=O)NS(=O)(=O)N
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N; CC(C)[
    CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(N)ncnc23    		 N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
    40351
    VAB
    CHEMBL2059001
    ZINC000001573697    		 4 C14 H14 N2 O3 S2 InChI=1S/C14H14N2O3S2/c1-
    2-7-20-14-16-10-4-3-9(8-1
    1(10)21-14)15-12(17)5-6-1
    3(18)19/h2-4,8H,1,5-7H2,(
    H,15,17)(H,18,19);
    MTRGAKUTJCSVKA-UHFFFAOYSA-N    		 O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1; C=C
    CSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O; OC(=O)C
    CC(=O)Nc1ccc2nc(SCC=C)sc2c1    		 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
    40352
    VAC
    CHEMBL109952
    ZINC000003915219    		 4 C39 H42 N2 O5 InChI=1S/C39H42N2O5/c42-3
    1(21-29(19-25-11-3-1-4-12
    -25)38(45)40-36-32-17-9-7
    -15-27(32)23-34(36)43)22-
    30(20-26-13-5-2-6-14-26)3
    9(46)41-37-33-18-10-8-16-
    28(33)24-35(37)44/h1-18,2
    9-31,34-37,42-44H,19-24H2
    ,(H,40,45)(H,41,46)/t29-,
    30-,34-,35-,36+,37+/m1/s1;
    NNOFYWJFSHHUJW-NDYAMACHSA-N    		 O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CC(
    C(=O)NC5c4ccccc4CC5O)Cc6ccccc6; c1ccc(cc
    1)CC(CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3
    O)O)C(=O)NC5c6ccccc6CC5O; O[C@@H](C[C@@H
    ](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3cccc
    c23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H]
    (O)Cc6ccccc56; c1ccc(cc1)C[C@H](CC(C[C@@
    H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3
    O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O; O[CH](
    C[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccc
    cc23)C[CH](Cc4ccccc4)C(=O)N[CH]5[CH](O)C
    c6ccccc56    		 N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE
    40353
    VAD
    CHEMBL1162481
    ZINC000000389854    		 3 C5 H10 O3 InChI=1S/C5H10O3/c1-3(2)4
    (6)5(7)8/h3-4,6H,1-2H3,(H
    ,7,8)/t4-/m1/s1;
    NGEWQZIDQIYUNV-SCSAIBSYSA-N    		 CC(C)[C@H](C(=O)O)O; CC(C)[C@@H](O)C(O)=
    O; CC(C)C(C(=O)O)O; CC(C)[CH](O)C(O)=O;
    O=C(O)C(O)C(C)C    		 DEAMINOHYDROXYVALINE
    40354
    VAE
    ZINC000089469899    		 1 C16 H12 O6 InChI=1S/C16H12O6/c17-14-
    11(15(18)19)7-4-8-12(14)2
    2-13(16(20)21)9-10-5-2-1-
    3-6-10/h1-9,17H,(H,18,19)
    (H,20,21)/b13-9+;
    GJZVTQNBNWGGSJ-UKTHLTGXSA-N    		 OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2; c
    1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)C(=O)O;
    OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/c2ccccc2;
    c1ccc(cc1)/C=C(\C(=O)O)/Oc2cccc(c2O)C(=
    O)O; O=C(O)c2cccc(O/C(C(=O)O)=C/c1ccccc1
    )c2O    		 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
    40355
    VAF    		 0 C6 H13 N O InChI=1S/C6H13NO/c1-4(2)6
    (7)5(3)8/h4,6H,7H2,1-3H3/
    t6-/m0/s1;
    LQKJPBCCNFJUCX-LURJTMIESA-N    		 CC(C)[CH](N)C(C)=O; CC(C)[C@@H](C(=O)C)N
    ; CC(C)[C@H](N)C(C)=O; O=C(C)C(N)C(C)C;
    CC(C)C(C(=O)C)N    		 METHYLVALINE
    40356
    VAH
    ZINC000002020209    		 2 C5 H11 N O3 InChI=1S/C5H11NO3/c1-2-3(
    7)4(6)5(8)9/h3-4,7H,2,6H2
    ,1H3,(H,8,9)/t3-,4+/m1/s1;
    LGVJIYCMHMKTPB-DMTCNVIQSA-N    		 CC[CH](O)[CH](N)C(O)=O; O=C(O)C(N)C(O)CC
    ; CCC(C(C(=O)O)N)O; CC[C@@H](O)[C@H](N)C
    (O)=O; CC[C@H]([C@@H](C(=O)O)N)O    		 (3R)-3-hydroxy-L-norvaline;
    L-3-Hydroxynorvaline
    40357
    VAI
    ZINC000033791028    		 0 C5 H13 N O2 InChI=1S/C5H13NO2/c1-3(2)
    4(6)5(7)8/h3-5,7-8H,6H2,1
    -2H3/t4-/m0/s1;
    DGPFFTCLBDZSBH-BYPYZUCNSA-N    		 CC(C)[C@H](N)C(O)O; CC(C)C(C(O)O)N; CC(C
    )[C@@H](C(O)O)N; OC(O)C(N)C(C)C; CC(C)[C
    H](N)C(O)O    		 (2S)-2-amino-3-methylbutane-1,1-diol
    40358
    VAJ
    ZINC000035785283    		 4 C14 H10 O4 InChI=1S/C14H10O4/c15-13(
    16)10-6-4-9(5-7-10)11-2-1
    -3-12(8-11)14(17)18/h1-8H
    ,(H,15,16)(H,17,18);
    GSYIVQLTSZFJRV-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O; c2(ccc
    (c1cc(ccc1)C(=O)O)cc2)C(O)=O; c1cc(cc(c1
    )C(=O)O)c2ccc(cc2)C(=O)O    		 [1,1'-biphenyl]-3,4'-dicarboxylic acid
    40359
    VAK
    ZINC000004654750    		 12 C22 H20 O8 InChI=1S/C22H20O8/c1-3-22
    (29)8-13(24)15-10(17(22)2
    1(28)30-2)7-11-16(20(15)2
    7)19(26)14-9(18(11)25)5-4
    -6-12(14)23/h4-7,13,17,23
    -24,27,29H,3,8H2,1-2H3/t1
    3-,17-,22+/m0/s1;
    RACGRCLGVYXIAO-YOKWENHESA-N    		 CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(O)cccc
    4C(=O)c3cc2[CH]1C(=O)OC; O=C(OC)C4c2c(c(
    O)c1C(=O)c3c(C(=O)c1c2)cccc3O)C(O)CC4(O)
    CC; CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O
    )C3=O)C1C(=O)OC)O)O; CC[C@@]1(O)C[C@H](O
    )c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]
    1C(=O)OC; CC[C@]1(C[C@@H](c2c(cc3c(c2O)C
    (=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O)O    		 methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate;
    Aklavinone
    40360
    VAL
    CHEMBL43068
    DB00161
    ZINC000000895099    		 174 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3(2)
    4(6)5(7)8/h3-4H,6H2,1-2H3
    ,(H,7,8)/t4-/m0/s1;
    KZSNJWFQEVHDMF-BYPYZUCNSA-N    		 O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[
    C@@H](C(=O)O)N; CC(C)[C@H](N)C(O)=O; CC(
    C)[CH](N)C(O)=O    		 VALINE
    40361
    VAO
    CHEMBL3774693
    ZINC000263620778    		 2 C13 H8 N2 O3 InChI=1S/C13H8N2O3/c14-7-
    8-1-2-12(16)10(5-8)11-6-9
    (13(17)18)3-4-15-11/h1-6,
    16H,(H,17,18);
    NARDFYYIAAFALG-UHFFFAOYSA-N    		 OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N; c1cc(c(c
    c1C#N)c2cc(ccn2)C(=O)O)O    		 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
    40362
    VAP
    CHEMBL492382
    ZINC000040423541    		 4 C14 H17 N O4 InChI=1S/C14H17NO4/c1-8-6
    -11(16)15(2)12-9(8)7-10(1
    7-3)13(18-4)14(12)19-5/h6
    -7H,1-5H3;
    QKOJIFYKROBOKN-UHFFFAOYSA-N    		 COc1cc2C(=CC(=O)N(C)c2c(OC)c1OC)C; CC1=C
    C(=O)N(c2c1cc(c(c2OC)OC)OC)C; O=C2C=C(c1
    c(c(OC)c(OC)c(OC)c1)N2C)C    		 6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
    40363
    VAQ    		 1 C34 H42 N6 O3 InChI=1S/C34H42N6O3/c41-2
    8-16-25(19-40-21-33(12-4-
    13-33)31(40)26-9-10-26)8-
    11-27(28)32(42)36-20-34(4
    3)14-5-15-39(22-34)30-17-
    29(37-23-38-30)35-18-24-6
    -2-1-3-7-24/h1-3,6-8,11,1
    6-17,23,26,31,41,43H,4-5,
    9-10,12-15,18-22H2,(H,36,
    42)(H,35,37,38)/t31-,34+/
    m0/s1;
    SVGIQPUADMIIMK-AFPLUKJUSA-N    		 Oc1cc(CN2CC3(CCC3)[C@@H]2C4CC4)ccc1C(=O)
    NC[C@]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6;
    Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC
    [C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6; c1c
    cc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)
    c4ccc(cc4O)CN5CC6([C@@H]5C7CC7)CCC6)O; c
    1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c
    4ccc(cc4O)CN5CC6(C5C7CC7)CCC6)O    		 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    40364
    VAR
    CHEMBL380500
    DB08694
    ZINC000020149024    		 2 C14 H11 N7 O InChI=1S/C14H11N7O/c15-13
    -18-4-1-7(20-13)10-8-2-5-
    19-14(16)21(8)12-11(10)9(
    22)3-6-17-12/h1-6H,(H2,16
    ,19)(H,17,22)(H2,15,18,20
    );
    RTHKPHCVZVYDFN-UHFFFAOYSA-N    		 Nc1nccc(n1)c2c3ccnc(N)n3c4nccc(O)c24; n1
    ccc(O)c2c1n4c(c2c3nc(ncc3)N)ccnc4N; c1cn
    c(n2c1c(c3c2nccc3O)c4ccnc(n4)N)N    		 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol
    40365
    VAS    		 0 C15 H29 N O3 InChI=1S/C15H29NO3/c1-10(
    2)12(15(18)19)9-14(17)13(
    16)8-11-6-4-3-5-7-11/h10-
    14,17H,3-9,16H2,1-2H3,(H,
    18,19)/t12-,13-,14-/m0/s1;
    SRFUYEFGHOTBHV-IHRRRGAJSA-N    		 CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=
    O; O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1; CC(
    C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)
    =O; CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N
    )O)C(=O)O; CC(C)C(CC(C(CC1CCCCC1)N)O)C(=
    O)O    		 (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
    40366
    VAT    		 1 C32 H40 N6 O2 InChI=1S/C32H40N6O2/c39-3
    0(27-11-9-26(10-12-27)19-
    37-21-31(22-37)13-4-5-14-
    31)34-20-32(40)15-6-16-38
    (23-32)29-17-28(35-24-36-
    29)33-18-25-7-2-1-3-8-25/
    h1-3,7-12,17,24,40H,4-6,1
    3-16,18-23H2,(H,34,39)(H,
    33,35,36)/t32-/m1/s1;
    SVCYBAWPGFFEQO-JGCGQSQUSA-N    		 O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=
    O)c4ccc(CN5CC6(CCCC6)C5)cc4; O[C@]1(CCCN
    (C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN
    5CC6(CCCC6)C5)cc4; c1ccc(cc1)CNc2cc(ncn2
    )N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)C
    CCC6)O; c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](
    C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCCC6)O    		 4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    40367
    VAU    		 1 C8 H14 O6 InChI=1S/C8H14O6/c1-7(13)
    3-8(14,6(11)12)2-4(9)5(7)
    10/h4-5,9-10,13-14H,2-3H2
    ,1H3,(H,11,12)/t4-,5+,7-,
    8-/m1/s1;
    AQOKFKYCBLFIKH-IXROVEORSA-N    		 C[C@@]1(O)C[C@](O)(C[C@@H](O)[C@@H]1O)C(
    O)=O; C[C@]1(C[C@](C[C@H]([C@@H]1O)O)(C(
    =O)O)O)O; C[C]1(O)C[C](O)(C[CH](O)[CH]1O
    )C(O)=O; CC1(CC(CC(C1O)O)(C(=O)O)O)O    		 (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
    40368
    VAV    		 1 C5 H5 B F3 N2 O2 InChI=1S/C5H5BF3N2O2/c1-1
    1-4(6(12)13)2-3(10-11)5(7
    ,8)9/h2,12H,1H3;
    UDAOUUNFYISEGU-UHFFFAOYSA-N    		 Cn1nc(cc1[B](O)=O)C(F)(F)F; B(=O)(c1cc(n
    n1C)C(F)(F)F)O    		 [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron
    40369
    VAW
    ZINC000058650085    		 2 C27 H36 N2 O9 InChI=1S/C27H36N2O9/c1-3-
    16-18(9-11-28-10-8-15-12-
    29-20-7-5-4-6-17(15)20)19
    (25(34)35-2)14-36-26(16)3
    8-27-24(33)23(32)22(31)21
    (13-30)37-27/h3-7,12,14,1
    6,18,21-24,26-33H,1,8-11,
    13H2,2H3/t16-,18+,21-,22-
    ,23+,24-,26+,27+/m1/s1;
    MYFRJCYMRYXZQB-JVARDMDOSA-N    		 COC(=O)C1=COC(C(C1CCNCCc2c[nH]c3c2cccc3)
    C=C)OC4C(C(C(C(O4)CO)O)O)O; COC(=O)C1=CO
    [CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
    )[CH](C=C)[CH]1CCNCCc3c[nH]c4ccccc34; O=
    C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(\C=C)
    C2CCNCCc4c3ccccc3nc4; COC(=O)C1=CO[C@H](
    [C@@H]([C@@H]1CCNCCc2c[nH]c3c2cccc3)C=C)
    O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O
    )O)O; COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](
    CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C
    @@H]1CCNCCc3c[nH]c4ccccc34    		 (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)ethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate;
    methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate
    40370
    VAY    		 1 C22 H24 Br N5 O7 S2 InChI=1S/C22H24BrN5O7S2/c
    1-22(32,16-3-2-4-17(23)28
    -16)12-6-15(36-9-12)19(30
    )13-7-25-10-26-21(13)27-1
    4-5-11(18(29)20(14)31)8-3
    5-37(24,33)34/h2-4,6-7,9-
    11,14,18,20,29,31-32H,5,8
    H2,1H3,(H2,24,33,34)(H,25
    ,26,27)/t11-,14-,18-,20+,
    22+/m1/s1;
    IZYVMHSGDZFGFW-SULQKKJVSA-N    		 CC(c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3N
    C4CC(C(C4O)O)COS(=O)(=O)N)O; C[C](O)(c1c
    sc(c1)C(=O)c2cncnc2N[CH]3C[CH](CO[S](N)(
    =O)=O)[CH](O)[CH]3O)c4cccc(Br)n4; C[C@](
    O)(c1csc(c1)C(=O)c2cncnc2N[C@@H]3C[C@H](
    CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)c4cccc(B
    r)n4; C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)
    C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O; C
    [C@@](c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncn
    c3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O
    )(=O)N)O    		 {(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
    40371
    VAZ    		 1 C13 H22 N2 O9 S2 InChI=1S/C13H22N2O9S2/c1-
    25-13(22)9(11(19)20)24-12
    (21)7(5-26-23)15-8(16)4-2
    -3-6(14)10(17)18/h6-7,9,1
    3,22,26H,2-5,14H2,1H3,(H,
    15,16)(H,17,18)(H,19,20)/
    t6-,7-,9-,13-/m0/s1;
    CRQOTISMRKWURZ-LOSGYTSQSA-N    		 CS[CH](O)[CH](OC(=O)[CH](C[SH]=O)NC(=O)C
    CC[CH](N)C(O)=O)C(O)=O; CS[C@@H]([C@H](C
    (=O)O)OC(=O)[C@H](C[S@H]=O)NC(=O)CCC[C@@
    H](C(=O)O)N)O; CS[C@H](O)[C@@H](OC(=O)[C
    @H](C[S@@H]=O)NC(=O)CCC[C@H](N)C(O)=O)C(
    O)=O; O=C(OC(C(=O)O)C(O)SC)C(NC(=O)CCCC(
    C(=O)O)N)CS=O; CSC(C(C(=O)O)OC(=O)C(CS=O
    )NC(=O)CCCC(C(=O)O)N)O    		 N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine;
    (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid
    40372
    VB0    		 2 C15 H13 F N4 InChI=1S/C15H13FN4/c16-12
    -4-2-1-3-10(12)13-11(8-7-
    9-5-6-9)14(17)20-15(18)19
    -13/h1-4,9H,5-6H2,(H4,17,
    18,19,20);
    GKZUWPJVDMAAMZ-UHFFFAOYSA-N    		 c1ccc(c(c1)c2c(c(nc(n2)N)N)C#CC3CC3)F; N
    c1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F    		 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
    40373
    VB1
    ZINC000034285749    		 1 C13 H23 N3 O6 S InChI=1S/C13H23N3O6S/c1-2
    -8(13(21)22)16-11(18)9(6-
    23)15-10(17)5-3-4-7(14)12
    (19)20/h7-9,23H,2-6,14H2,
    1H3,(H,15,17)(H,16,18)(H,
    19,20)(H,21,22)/t7-,8-,9-
    /m0/s1;
    UATNWSMKVYUEOE-CIUDSAMLSA-N    		 CC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O
    )=O)C(O)=O; O=C(NC(C(=O)O)CC)C(NC(=O)CCC
    C(C(=O)O)N)CS; CCC(C(=O)O)NC(=O)C(CS)NC(
    =O)CCCC(C(=O)O)N; CC[C@@H](C(=O)O)NC(=O)
    [C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N; CC[C@
    H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=
    O)C(O)=O    		 N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
    40374
    VB2    		 1 C26 H38 N6 O3 InChI=1S/C26H38N6O3/c1-25
    (2)8-11-31(12-9-25)15-19-
    5-6-20(21(33)13-19)24(34)
    28-16-26(35)7-4-10-32(17-
    26)23-14-22(27-3)29-18-30
    -23/h5-6,13-14,18,33,35H,
    4,7-12,15-17H2,1-3H3,(H,2
    8,34)(H,27,29,30)/t26-/m0
    /s1;
    BEGALFNTKBNFJE-SANMLTNESA-N    		 CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN
    (C3)c4cc(ncn4)NC)O)C; CNc1cc(ncn1)N2CCC[
    C@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O
    )C2; CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3cc
    c(CN4CCC(C)(C)CC4)cc3O)C2; CC1(CCN(CC1)C
    c2ccc(c(c2)O)C(=O)NC[C@]3(CCCN(C3)c4cc(n
    cn4)NC)O)C    		 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
    40375
    VB3
    CHEMBL524233
    ZINC000034875345    		 2 C16 H25 N O InChI=1S/C16H25NO/c1-13(1
    1-14-7-3-2-4-8-14)17-12-1
    5-9-5-6-10-16(15)18/h5-6,
    9-10,13-14,17-18H,2-4,7-8
    ,11-12H2,1H3/t13-/m0/s1;
    IRWBEPDMVHOCPD-ZDUSSCGKSA-N    		 CC(NCc1ccccc1O)CC2CCCCC2; CC(CC1CCCCC1)N
    Cc2ccccc2O; C[CH](CC1CCCCC1)NCc2ccccc2O;
    C[C@@H](CC1CCCCC1)NCc2ccccc2O    		 2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
    40376
    VB4    		 1 C19 H20 N3 O7 P InChI=1S/C19H20N3O7P/c1-1
    1-18(23)15(13(8-20-11)10-
    29-30(26,27)28)9-22-17(19
    (24)25)6-12-7-21-16-5-3-2
    -4-14(12)16/h2-5,7-9,17,2
    1,23H,6,10H2,1H3,(H,24,25
    )(H2,26,27,28)/b22-9+/t17
    -/m1/s1;
    MFRRQHVPLFTBMS-KCBMDGGTSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](Cc2c
    [nH]c3c2cccc3)C(=O)O)O; Cc1ncc(CO[P](O)(
    O)=O)c(C=N[C@H](Cc2c[nH]c3ccccc23)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c
    [nH]c3c2cccc3)C(=O)O)O; Cc1ncc(CO[P](O)(
    O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)
    c1O; n1cc(c(c(c1C)O)[C@H]=NC(C(O)=O)Cc3c
    2ccccc2nc3)COP(O)(=O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan
    40377
    VB5    		 1 C26 H38 N6 O3 InChI=1S/C26H38N6O3/c1-25
    (2)8-11-31(12-9-25)15-19-
    5-6-20(21(33)13-19)24(34)
    28-16-26(35)7-4-10-32(17-
    26)23-14-22(27-3)29-18-30
    -23/h5-6,13-14,18,33,35H,
    4,7-12,15-17H2,1-3H3,(H,2
    8,34)(H,27,29,30)/t26-/m1
    /s1;
    BEGALFNTKBNFJE-AREMUKBSSA-N    		 CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN
    (C3)c4cc(ncn4)NC)O)C; CNc1cc(ncn1)N2CCC[
    C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)
    C2; CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3c
    cc(CN4CCC(C)(C)CC4)cc3O)C2; CC1(CCN(CC1)
    Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc
    (ncn4)NC)O)C    		 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
    40378
    VB6
    CHEMBL5314563    		 1 C43 H50 N8 O5 S InChI=1S/C43H50N8O5S/c1-5
    1-37(23-30-25-47-34-12-3-
    2-10-32(30)34)40(53)49-26
    -33-31(27-16-18-28(19-17-
    27)43(55)56)11-6-15-38(33
    )57-41-29(9-8-22-46-41)24
    -48-35(14-7-21-45)39(52)5
    0-36(42(51)54)13-4-5-20-4
    4/h2-3,6,8-12,15-19,22,25
    ,35-37,47-48H,4-5,7,13-14
    ,20-21,23-24,26,44-45H2,1
    H3,(H,49,53)(H,50,52)(H,5
    5,56)/t35-,36-,37-/m0/s1;
    NJFUXFYUHIHHOJ-FSEITFBQSA-N    		 CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(S
    c5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN
    )C1=O)cccc4c6ccc(cc6)C(O)=O; CN1C(C(=O)N
    Cc2c(cccc2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CC
    CCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6c5cc
    cc6; O=C(O)c1ccc(cc1)c1cccc2Sc3ncccc3CNC
    (CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c
    4ccccc43)C(=O)NCc12; CN1[C@H](C(=O)NCc2c
    (cccc2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=
    O)CCCCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6
    c5cccc6; CN1[CH](Cc2c[nH]c3ccccc23)C(=O)
    NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CC
    CCN)C1=O)cccc4c6ccc(cc6)C(O)=O    		 Zosurabalpin;
    4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid
    40379
    VB7
    CHEMBL4848114    		 1 C24 H26 N4 O6 S2 InChI=1S/C24H26N4O6S2/c25
    -36(31,32)34-11-15-7-17(9
    -20(15)29)28-24-19(10-26-
    13-27-24)22(30)21-8-16(12
    -35-21)23-18-4-2-1-3-14(1
    8)5-6-33-23/h1-4,8,10,12-
    13,15,17,20,23,29H,5-7,9,
    11H2,(H2,25,31,32)(H,26,2
    7,28)/t15-,17-,20+,23+/m1
    /s1;
    HKKCQZRJLCIYQD-NPDZVAPOSA-N    		 N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2
    ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45;
    N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncn
    cc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45; c1cc
    c2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC(
    C(C5)O)COS(=O)(=O)N; c1ccc2c(c1)CCO[C@H]
    2c3cc(sc3)C(=O)c4cncnc4N[C@@H]5C[C@@H]([
    C@H](C5)O)COS(=O)(=O)N; c4ncc(C(c3cc(C2c
    1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS
    (=O)(N)=O    		 {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
    40380
    VB8    		 1 C33 H44 N6 O2 S InChI=1S/C33H44N6O2S/c1-3
    2(2)13-16-38(17-14-32)21-
    26-10-11-27(28(18-26)42-3
    )31(40)35-22-33(41)12-7-1
    5-39(23-33)30-19-29(36-24
    -37-30)34-20-25-8-5-4-6-9
    -25/h4-6,8-11,18-19,24,41
    H,7,12-17,20-23H2,1-3H3,(
    H,35,40)(H,34,36,37)/t33-
    /m1/s1;
    CGGPQJWTZLKAFY-MGBGTMOVSA-N    		 CC1(CCN(CC1)Cc2ccc(c(c2)SC)C(=O)NC[C@@]3
    (CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C; CSc1c
    c(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C]3(O)CCCN
    (C3)c4cc(NCc5ccccc5)ncn4; CC1(CCN(CC1)Cc
    2ccc(c(c2)SC)C(=O)NCC3(CCCN(C3)c4cc(ncn4
    )NCc5ccccc5)O)C; CSc1cc(CN2CCC(C)(C)CC2)
    ccc1C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc
    c5)ncn4    		 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    40381
    VB9
    ZINC000100090816    		 1 C10 H13 N3 O S2 InChI=1S/C10H13N3OS2/c1-1
    2(2)4-5-13-9(14)8-7(3-6-1
    6-8)11-10(13)15/h3,6H,4-5
    H2,1-2H3,(H,11,15);
    PIFSYBNBNGDCBU-UHFFFAOYSA-N    		 CN(C)CCN1C(=S)Nc2ccsc2C1=O; CN(C)CCN1C(=
    O)c2sccc2NC1=S; CN(C)CCN1C(=O)c2c(ccs2)N
    C1=S    		 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
    40382
    VBA
    CHEMBL4878088    		 1 C21 H24 N6 O6 S InChI=1S/C21H24N6O6S/c22-
    34(31,32)33-11-14-8-17(20
    (30)18(14)28)25-21-15(9-2
    3-12-24-21)19(29)16-6-7-2
    7(26-16)10-13-4-2-1-3-5-1
    3/h1-7,9,12,14,17-18,20,2
    8,30H,8,10-11H2,(H2,22,31
    ,32)(H,23,24,25)/t14-,17-
    ,18-,20+/m1/s1;
    AGIKMOLYLSSZIM-ZESCBINXSA-N    		 N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=
    O)c3ccn(Cc4ccccc4)n3)[C@H](O)[C@@H]1O; c
    1ccc(cc1)Cn2ccc(n2)C(=O)c3cncnc3N[C@@H]4
    C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N; C1
    C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(
    Cc3ccccc3)n4)=O)O)O; N[S](=O)(=O)OC[CH]1
    C[CH](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[
    CH](O)[CH]1O; c1ccc(cc1)Cn2ccc(n2)C(=O)c
    3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N    		 [(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
    40383
    VBB    		 1 C20 H23 Cl N6 O2 InChI=1S/C20H23ClN6O2/c1-
    26(2)9-10-29-19(28)18-14(
    11-13-7-5-4-6-8-13)17(25-
    27(18)3)15-12-16(21)24-20
    (22)23-15/h4-8,12H,9-11H2
    ,1-3H3,(H2,22,23,24);
    DNOCFTKJMRTNST-UHFFFAOYSA-N    		 Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(
    =O)OCCN(C)C; CN(C)CCOC(=O)c1n(C)nc(c1Cc2
    ccccc2)c3cc(Cl)nc(N)n3    		 2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
    40384
    VBC
    CHEMBL371115
    ZINC000002522309    		 4 C13 H11 N O2 InChI=1S/C13H11NO2/c14-12
    -6-4-9(5-7-12)10-2-1-3-11
    (8-10)13(15)16/h1-8H,14H2
    ,(H,15,16);
    AZMVFOPKHNNXDO-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2ccc(cc2)N; Nc1ccc(cc
    1)c2cccc(c2)C(O)=O    		 3-(4-aminophenyl)benzoic acid
    40385
    VBD    		 1 C20 H19 F2 N5 O2 InChI=1S/C20H19F2N5O2/c1-
    3-6-26-16-9-23-20(24-13-7
    -14(21)17(28)15(22)8-13)2
    5-18(16)27(10-12-4-5-12)1
    1(2)19(26)29/h1,7-9,11-12
    ,28H,4-6,10H2,2H3,(H,23,2
    4,25)/t11-/m0/s1;
    VCABIQKTZQAYKL-NSHDSACASA-N    		 CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4
    )F)O)F)CC#C; C[CH]1N(CC2CC2)c3nc(Nc4cc(F
    )c(O)c(F)c4)ncc3N(CC#C)C1=O; c4(c(c(F)cc
    (Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4
    )O)F; C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc
    4cc(c(c(c4)F)O)F)CC#C; C[C@@H]1N(CC2CC2)
    c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O    		 (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    40386
    VBE    		 1 C20 H25 N3 O3 InChI=1S/C20H25N3O3/c1-14
    -10-17(12-22(4)19(14)25)2
    0(26)23(13-18(24)21-3)11-
    15(2)16-8-6-5-7-9-16/h5-1
    0,12,15H,11,13H2,1-4H3,(H
    ,21,24)/t15-/m1/s1;
    HZVLFNBTVSYMSI-OAHLLOKOSA-N    		 CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)
    C(=O)C(=C2)C; CNC(=O)CN(C[C@@H](C)c1cccc
    c1)C(=O)C2=CN(C)C(=O)C(=C2)C; CC1=CC(=CN
    (C1=O)C)C(=O)N(CC(C)c2ccccc2)CC(=O)NC; C
    C1=CC(=CN(C1=O)C)C(=O)N(C[C@@H](C)c2cccc
    c2)CC(=O)NC    		 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide;
    1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide
    40387
    VBF    		 1 C26 H24 N6 O2 InChI=1S/C26H24N6O2/c1-16
    -18(14-27)6-4-8-20(16)22-
    13-21(30-25(28)31-22)17-1
    0-11-32(24(33)12-17)15-19
    -7-5-9-23(29-19)26(2,3)34
    /h4-13,34H,15H2,1-3H3,(H2
    ,28,30,31);
    LMPHIHXCTONPFG-UHFFFAOYSA-N    		 Cc1c(cccc1c2cc(nc(n2)N)C3=CC(=O)N(C=C3)C
    c4cccc(n4)C(C)(C)O)C#N; Cc1c(cccc1c2cc(n
    c(N)n2)C3=CC(=O)N(Cc4cccc(n4)C(C)(C)O)C=
    C3)C#N    		 3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
    40388
    VBG
    CHEMBL3902725    		 2 C34 H30 F8 N4 O5 S InChI=1S/C34H30F8N4O5S/c1
    -22(47)44-15-17-45(18-16-
    44)30(48)46-14-13-31(21-4
    6,52(49,50)27-11-9-26(35)
    10-12-27)24-5-7-25(8-6-24
    )32(33(37,38)39,34(40,41)
    42)51-20-28-23(19-43)3-2-
    4-29(28)36/h2-12H,13-18,2
    0-21H2,1H3/t31-/m0/s1;
    QJQIXZIPDHUXKU-HKBQPEDESA-N    		 CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3
    )C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S
    (=O)(=O)c5ccc(cc5)F; CC(=O)N1CCN(CC1)C(=
    O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F
    )(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc
    5)F; CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3
    ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F
    )(F)F)[S](=O)(=O)c5ccc(F)cc5; CC(=O)N1CC
    N(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4
    c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(
    =O)c5ccc(F)cc5; O=C(N5CCN(C(N4CCC(c2ccc(
    C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc
    2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C    		 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
    40389
    VBH
    CHEMBL4857388    		 1 C25 H27 N3 O3 InChI=1S/C25H27N3O3/c1-18
    -14-21(15-27(3)24(18)30)2
    5(31)28(17-23(29)26-2)16-
    22(19-10-6-4-7-11-19)20-1
    2-8-5-9-13-20/h4-15,22H,1
    6-17H2,1-3H3,(H,26,29);
    YSBWPORVNMMWTB-UHFFFAOYSA-N    		 CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=C
    N(C)C(=O)C(=C3)C; CC1=CC(=CN(C1=O)C)C(=O
    )N(CC(c2ccccc2)c3ccccc3)CC(=O)NC    		 N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide;
    N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
    40390
    VBI
    ZINC000022273254    		 4 C10 H13 Cl N2 O3 S InChI=1S/C10H13ClN2O3S/c1
    -12-10(14)7-13(17(2,15)16
    )9-5-3-4-8(11)6-9/h3-6H,7
    H2,1-2H3,(H,12,14);
    OERNFHOHISKBJE-UHFFFAOYSA-N    		 CNC(=O)CN(c1cccc(c1)Cl)S(=O)(=O)C; Clc1c
    c(ccc1)N(CC(=O)NC)S(C)(=O)=O; CNC(=O)CN(
    c1cccc(Cl)c1)[S](C)(=O)=O    		 N~2~-(3-chlorophenyl)-N~2~-(methanesulfonyl)-N-methylglycinamide
    40391
    VBJ    		 1 C16 H17 N5 O2 S InChI=1S/C16H17N5O2S/c1-2
    4(22,23)21-12-4-2-3-11(9-
    12)14-13(8-7-10-5-6-10)15
    (17)20-16(18)19-14/h2-4,9
    -10,21H,5-6H2,1H3,(H4,17,
    18,19,20);
    CVABKGUTTDGMDK-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#C
    C3CC3; C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(
    N)c2C#CC3CC3    		 ~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
    40392
    VBK
    ZINC000012370667    		 1 C8 H11 N O S InChI=1S/C8H11NOS/c9-5-7-
    6-2-4-11-8(6)1-3-10-7/h2,
    4,7H,1,3,5,9H2/t7-/m1/s1;
    NMVKUIFBCHQTHO-SSDOTTSWSA-N    		 NC[C@H]1OCCc2sccc12; NC[CH]1OCCc2sccc12;
    c1csc2c1C(OCC2)CN; c1csc2c1[C@H](OCC2)C
    N    		 [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine;
    4H,6H,7H-thieno[3,2-c]pyran-4-ylmethanamine;
    6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethanamine;
    12225896
    40393
    VBL    		 1 C13 H28 O2 InChI=1S/C13H28O2/c1-3-5-
    7-9-12(11-14)13(15)10-8-6
    -4-2/h12-15H,3-11H2,1-2H3
    /t12-,13+/m0/s1;
    BPTAAAKIMVUYQK-QWHCGFSZSA-N    		 CCCCCC(CO)C(CCCCC)O; CCCCC[C@@H](CO)[C@@
    H](CCCCC)O; CCCCC[CH](O)[CH](CO)CCCCC; C
    CCCC[C@@H](O)[C@H](CO)CCCCC    		 (2~{S},3~{R})-2-pentyloctane-1,3-diol
    40394
    VBM
    ZINC000168554873    		 1 C23 H16 F3 N7 O2 InChI=1S/C23H16F3N7O2/c1-
    13-18(12-28)19(15-8-6-14(
    11-27)7-9-15)33-21(29-20(
    31-33)30-22(34)35-2)32(13
    )17-5-3-4-16(10-17)23(24,
    25)26/h3-10,19H,1-2H3,(H,
    30,31,34)/t19-/m1/s1;
    CBMCUAQNNUOHFF-LJQANCHMSA-N    		 COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C
    )N(c4cccc(c4)C(F)(F)F)C2=N1)C#N; CC1=C(C
    (N2C(=NC(=NC(=O)OC)N2)N1c3cccc(c3)C(F)(F
    )F)c4ccc(cc4)C#N)C#N; CC1=C([C@H](N2C(=N
    /C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c
    4ccc(cc4)C#N)C#N; COC(=O)N=C1NN2[CH](c3c
    cc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C
    2=N1)C#N    		 METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}CARBAMATE
    40395
    VBN
    ZINC000085555497    		 1 C35 H39 N5 O11 InChI=1S/C35H39N5O11/c1-1
    8-26(38-33(50-18)21-9-4-1
    2-24(42)29(21)45)32(48)37
    -15-7-17-40(16-6-14-36-31
    (47)20-8-3-11-23(41)28(20
    )44)35(49)27-19(2)51-34(3
    9-27)22-10-5-13-25(43)30(
    22)46/h3-5,8-13,18-19,26-
    27,41-46H,6-7,14-17H2,1-2
    H3,(H,36,47)(H,37,48)/t18
    -,19-,26+,27+/m1/s1;
    LLMKLMMXMOTPRU-QCOILQKOSA-N    		 C[CH]1OC(=N[CH]1C(=O)NCCCN(CCCNC(=O)c2cc
    cc(O)c2O)C(=O)[CH]3N=C(O[CH]3C)c4cccc(O)
    c4O)c5cccc(O)c5O; C[C@H]1OC(=N[C@@H]1C(=
    O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H]
    3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O
    ; O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)C
    2N=C(OC2C)c3cccc(O)c3O)C4N=C(OC4C)c5cccc
    (O)c5O; CC1C(N=C(O1)c2cccc(c2O)O)C(=O)NC
    CCN(CCCNC(=O)c3cccc(c3O)O)C(=O)C4C(OC(=N
    4)c5cccc(c5O)O)C; C[C@@H]1[C@H](N=C(O1)c
    2cccc(c2O)O)C(=O)NCCCN(CCCNC(=O)c3cccc(c
    3O)O)C(=O)[C@@H]4[C@H](OC(=N4)c5cccc(c5O
    )O)C    		 (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide;
    vibriobactin
    40396
    VBO
    ZINC000005175369    		 3 C8 H10 N2 O4 InChI=1S/C8H10N2O4/c1-14-
    7(12)3-5-10-4-2-6(11)9-8(
    10)13/h2,4H,3,5H2,1H3,(H,
    9,11,13);
    WFCIIRXTEXKYTF-UHFFFAOYSA-N    		 COC(=O)CCN1C=CC(=O)NC1=O; O=C(CCN1C=CC(=
    O)NC1=O)OC    		 methyl 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate
    40397
    VBP    		 8 C15 H15 N3 O6 InChI=1S/C15H15N3O6/c16-1
    1(14(22)23)8-17-6-5-12(19
    )18(15(17)24)7-9-1-3-10(4
    -2-9)13(20)21/h1-6,11H,7-
    8,16H2,(H,20,21)(H,22,23)
    /t11-/m1/s1;
    XLRLZPOBHPIDFX-LLVKDONJSA-N    		 N[C@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1
    =O)C(O)=O; c1cc(ccc1CN2C(=O)C=CN(C2=O)CC
    (C(=O)O)N)C(=O)O; O=C(O)c1ccc(cc1)CN2C(=
    O)C=CN(C2=O)CC(N)C(=O)O; c1cc(ccc1CN2C(=
    O)C=CN(C2=O)C[C@H](C(=O)O)N)C(=O)O; N[CH
    ](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(
    O)=O    		 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid;
    (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrimidine-2,4-dione
    40398
    VBQ
    CHEMBL5218656    		 1 C16 H11 N O4 InChI=1S/C16H11NO4/c18-13
    (19)8-17-16(21)12-7-3-6-1
    1-14(12)9-4-1-2-5-10(9)15
    (11)20/h1-7H,8H2,(H,17,21
    )(H,18,19);
    XIDITRUNIYHCDR-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3c(cccc3C(=O)NCC(=O)O)C2=O;
    OC(=O)CNC(=O)c1cccc2C(=O)c3ccccc3c12    		 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
    40399
    VBR    		 4 C10 H8 Cl N O2 InChI=1S/C10H8ClNO2/c1-5-
    2-6-3-7(10(13)14)8(11)4-9
    (6)12-5/h2-4,12H,1H3,(H,1
    3,14);
    ZOKNNTHGXKIWSP-UHFFFAOYSA-N    		 Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O; Cc1cc2cc(
    c(cc2[nH]1)Cl)C(=O)O    		 6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid
    40400
    VBS
    CHEMBL4744546    		 2 C28 H25 N7 O InChI=1S/C28H25N7O/c1-4-3
    5-25(20-14-29-17(2)30-15-
    20)34-24-23(31-16-32-26(2
    4)35)19-10-11-22-21(12-19
    )28(3,27(36)33-22)13-18-8
    -6-5-7-9-18/h5-12,14-16H,
    4,13H2,1-3H3,(H,33,36)/t2
    8-/m0/s1;
    FFRRAJYYORCXFZ-NDEPHWFRSA-N    		 c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC
    (C(C)(Cc4ccccc4)c6c5)=O; CCn1c2c(c(ncn2)
    c3ccc4c(c3)[C@](C(=O)N4)(C)Cc5ccccc5)nc1
    c6cnc(nc6)C; CCn1c2c(c(ncn2)c3ccc4c(c3)C
    (C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C; CC
    n1c(nc2c1ncnc2c3ccc4NC(=O)[C](C)(Cc5cccc
    c5)c4c3)c6cnc(C)nc6; CCn1c(nc2c1ncnc2c3c
    cc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c6cnc(C
    )nc6    		 (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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