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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
    40001
    VQ0
    CHEMBL1923482
    ZINC000073156487    		 1 C19 H12 Cl3 N3 O4 InChI=1S/C19H12Cl3N3O4/c2
    0-12-1-2-16(29-14-6-11(9-
    23)5-13(21)7-14)17(8-12)2
    8-4-3-25-10-15(22)18(26)2
    4-19(25)27/h1-2,5-8,10H,3
    -4H2,(H,24,26,27);
    MPBULEIWOAXAKX-UHFFFAOYSA-N    		 Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl
    )C(=O)NC3=O)c1; c1cc(c(cc1Cl)OCCN2C=C(C(
    =O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N; N#Cc1cc(
    cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)N
    C1=O    		 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile
    40002
    VQ1
    CHEMBL4278090
    ZINC000004097334    		 2 C24 H31 N7 O6 InChI=1S/C24H31N7O6/c1-13
    (33)28-16(9-14-5-7-15(36-
    4)8-6-14)23(35)29-18-17(1
    0-32)37-24(20(18)34)31-12
    -27-19-21(30(2)3)25-11-26
    -22(19)31/h5-8,11-12,16-1
    8,20,24,32,34H,9-10H2,1-4
    H3,(H,28,33)(H,29,35)/t16
    -,17+,18+,20+,24+/m0/s1;
    LADKVYSQIGJMFP-IYRMOJGWSA-N    		 COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H]2[C@@H
    ](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C
    )C)cc1; CC(=O)NC(Cc1ccc(cc1)OC)C(=O)NC2C
    (OC(C2O)n3cnc4c3ncnc4N(C)C)CO; CC(=O)N[C
    @@H](Cc1ccc(cc1)OC)C(=O)N[C@@H]2[C@H](O[
    C@H]([C@@H]2O)n3cnc4c3ncnc4N(C)C)CO; C2(
    C(NC(C(NC(C)=O)Cc1ccc(OC)cc1)=O)C(CO)OC2
    n3cnc4c3ncnc4N(C)C)O; COc1ccc(C[CH](NC(C
    )=O)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cn
    c4c(ncnc34)N(C)C)cc1    		 N-Acetylpuromycin;
    3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine
    40003
    VQ2
    ZINC000169744979    		 1 C11 H16 B N O3 InChI=1S/C11H16BNO3/c1-3-
    13(4-2)11(14)9-5-7-10(8-6
    -9)12(15)16/h5-8,15-16H,3
    -4H2,1-2H3;
    ZCGVBHIMRVYWOH-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(cc1)B(O)O; B(c1ccc(cc1
    )C(=O)N(CC)CC)(O)O; O=C(N(CC)CC)c1ccc(cc
    1)B(O)O    		 [4-(diethylcarbamoyl)phenyl]boronic acid
    40004
    VQ5    		 2 C18 H19 Cl N6 O7 S InChI=1S/C18H19ClN6O7S/c1
    -8-9(3-2-4-10(8)19)17(28)
    24-33(29,30)31-5-11-13(26
    )14(27)18(32-11)25-7-23-1
    2-15(20)21-6-22-16(12)25/
    h2-4,6-7,11,13-14,18,26-2
    7H,5H2,1H3,(H,24,28)(H2,2
    0,21,22)/t11-,13-,14-,18-
    /m1/s1;
    NHHJUHWTWOXCDU-XWXWGSFUSA-N    		 Cc1c(cccc1Cl)C(=O)NS(=O)(=O)OCC2C(C(C(O2
    )n3cnc4c3ncnc4N)O)O; Cc1c(cccc1Cl)C(=O)N
    S(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)
    n3cnc4c3ncnc4N)O)O; Cc1c(Cl)cccc1C(=O)N[
    S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3c
    nc4c(N)ncnc34; Cc1c(Cl)cccc1C(=O)N[S](=O
    )(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c
    nc4c(N)ncnc34    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(3-chloranyl-2-methyl-phenyl)carbonylsulfamate
    40005
    VQ6
    ZINC000037183603    		 1 C11 H11 F2 N O2 InChI=1S/C11H11F2NO2/c12-
    7-2-1-3-8(13)9(7)10(11(15
    )16)14-6-4-5-6/h1-3,6,10,
    14H,4-5H2,(H,15,16)/t10-/
    m1/s1;
    LLCVJLSDVSYPMV-SNVBAGLBSA-N    		 c1cc(c(c(c1)F)C(C(=O)O)NC2CC2)F; OC(=O)C
    (NC1CC1)c1c(F)cccc1F; OC(=O)[C@H](NC1CC1
    )c2c(F)cccc2F; OC(=O)[CH](NC1CC1)c2c(F)c
    ccc2F; c1cc(c(c(c1)F)[C@H](C(=O)O)NC2CC2
    )F    		 (2R)-(cyclopropylamino)(2,6-difluorophenyl)acetic acid
    40006
    VQ7
    CHEMBL3792924
    ZINC000584905732    		 2 C23 H19 Cl F5 N3 O5 S InChI=1S/C23H19ClF5N3O5S/
    c1-31-20(32-4-6-38(34,35)
    7-5-32)11-19(30-22(31)33)
    36-12-13-8-17(25)21(18(26
    )9-13)37-14-2-3-16(24)15(
    10-14)23(27,28)29/h2-3,8-
    11H,4-7,12H2,1H3;
    FLCSHCSBIFPQJJ-UHFFFAOYSA-N    		 CN1C(=CC(=NC1=O)OCc2cc(c(c(c2)F)Oc3ccc(c
    (c3)C(F)(F)F)Cl)F)N4CCS(=O)(=O)CC4; CN1C
    (=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F
    )F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4    		 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one
    40007
    VQ8    		 1 Fe4 O3 S2 InChI=1S/4Fe.3O.2S;
    DEAINXNPDRNZAH-UHFFFAOYSA-N    		 O1[Fe]O[Fe]2S[Fe]3[S]2[Fe]1O3; O1[Fe]O[F
    e]2O[Fe](S[Fe]1)S2    		 hybrid cluster
    40008
    VQ9    		 1 C26 H27 F3 N4 O5 S2 InChI=1S/C26H27F3N4O5S2/c
    1-31(39(2,35)36)24-9-4-3-
    8-23(24)25(34)30-20-10-12
    -22(13-11-20)40(37,38)33-
    16-14-32(15-17-33)21-7-5-
    6-19(18-21)26(27,28)29/h3
    -13,18H,14-17H2,1-2H3,(H,
    30,34);
    JURGWQSEARSCQN-UHFFFAOYSA-N    		 CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CC
    N(CC3)c4cccc(c4)C(F)(F)F)S(=O)(=O)C; CN(
    c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN
    (CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O    		 2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
    40009
    VQA
    CHEMBL4288251    		 1 C32 H40 O3 InChI=1S/C32H40O3/c1-24(2
    5-15-10-7-11-16-25)32-22-
    21-29(33)28(32)23-27(31(3
    2)26-17-12-8-13-18-26)19-
    9-5-3-2-4-6-14-20-30(34)3
    5/h7-8,10-13,15-18,28-29,
    33H,1-6,9,14,19-23H2,(H,3
    4,35)/t28-,29+,32-/m0/s1;
    YGTFMMNUBBGVSN-LBRLCBGXSA-N    		 c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c
    2ccccc2)C(O)CC3)cc4; C=C(c1ccccc1)[C@@]2
    3CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCC
    C(=O)O)O; O[CH]1CC[C]2([CH]1CC(=C2c3cccc
    c3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4; C=C(c1
    ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCC
    C(=O)O)O; O[C@@H]1CC[C@@]2([C@H]1CC(=C2c
    3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4    		 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
    40010
    VQB
    CHEMBL1905991
    ZINC000000802036    		 1 C8 H11 Cl N4 InChI=1S/C8H11ClN4/c9-7-6
    (10)8(12-5-11-7)13-3-1-2-
    4-13/h5H,1-4,10H2;
    HGBSHFZMWYKLPY-UHFFFAOYSA-N    		 c1nc(c(c(n1)Cl)N)N2CCCC2; Nc1c(Cl)ncnc1N
    2CCCC2; Nc1c(ncnc1Cl)N1CCCC1    		 4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine
    40011
    VQC    		 2 C19 H29 N O4 S InChI=1S/C19H29NO4S/c1-18
    -9-7-13(24-25(20,22)23)11
    -12(18)3-4-14-15-5-6-17(2
    1)19(15,2)10-8-16(14)18/h
    3,13-16H,4-11H2,1-2H3,(H2
    ,20,22,23)/t13-,14-,15-,1
    6-,18-,19-/m0/s1;
    PGZGPYMGHNIKHG-USOAJAOKSA-N    		 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]
    34C)O[S](N)(=O)=O)[C@@H]1CCC2=O; C[C]12C
    C[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(=
    O)=O)[CH]1CCC2=O; CC12CCC3C(C1CCC2=O)CC=
    C4C3(CCC(C4)OS(=O)(=O)N)C; C[C@]12CC[C@H
    ]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@
    H](C4)OS(=O)(=O)N)C    		 [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
    40012
    VQD    		 2 C27 H25 F2 N5 O4 InChI=1S/C27H25F2N5O4/c28
    -22-8-7-20(13-23(22)29)27
    (36)33-9-10-38-16-25(33)2
    4-15-34(32-30-24)21(14-26
    (35)31-37)12-17-5-6-18-3-
    1-2-4-19(18)11-17/h1-8,11
    ,13,15,21,25,37H,9-10,12,
    14,16H2,(H,31,35)/t21-,25
    +/m1/s1;
    DDQJIEMCJUWZNL-BWKNWUBXSA-N    		 c1c5c(ccc1)ccc(CC(CC(=O)NO)n2cc(nn2)C3CO
    CCN3C(=O)c4ccc(c(c4)F)F)c5; c1ccc2cc(ccc
    2c1)CC(CC(=O)NO)n3cc(nn3)C4COCCN4C(=O)c5
    ccc(c(c5)F)F; ONC(=O)C[CH](Cc1ccc2ccccc2
    c1)n3cc(nn3)[CH]4COCCN4C(=O)c5ccc(F)c(F)
    c5; ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(
    nn3)[C@@H]4COCCN4C(=O)c5ccc(F)c(F)c5; c1
    ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)[
    C@@H]4COCCN4C(=O)c5ccc(c(c5)F)F    		 (3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide
    40013
    VQE    		 1 C16 H25 N5 InChI=1S/C16H25N5/c1-3-11
    (4-2)14-10-16(19-13-6-5-1
    2(17)9-13)21-15(20-14)7-8
    -18-21/h7-8,10-13,19H,3-6
    ,9,17H2,1-2H3;
    VYKCLMALANGCDF-UHFFFAOYSA-N    		 CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n
    1; CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3
    n1; CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@
    @H](C3)N; CCC(CC)c1cc(n2c(n1)ccn2)NC3CCC
    (C3)N    		 (1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
    40014
    VQF    		 3 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c1-4-5
    -6-7(10)11(2)9(14)12(3)8(
    6)13/h6,10H,4-5H2,1-3H3/b
    10-7-/t6-/m0/s1;
    HYOCAKGKTNODNY-FQUWQITNSA-N    		 CN1C(=O)C(CCC)C(=N)N(C)C1=O; [H]/N=C\1/C
    (C(=O)N(C(=O)N1C)C)CCC; CCC[C@H]1C(=N)N(
    C)C(=O)N(C)C1=O; CCCC1C(=N)N(C(=O)N(C1=O
    )C)C; CCC[CH]1C(=N)N(C)C(=O)N(C)C1=O    		 (5S,6Z)-6-imino-1,3-dimethyl-5-propyl-1,3-diazinane-2,4-dione
    40015
    VQG    		 2 C25 H27 F2 N5 O3 InChI=1S/C25H27F2N5O3/c1-
    15(28-25(34)19-8-9-21(26)
    22(27)12-19)23-14-32(31-2
    9-23)20(13-24(33)30-35)11
    -16-6-7-17-4-2-3-5-18(17)
    10-16/h6-10,12,14-15,20,3
    5H,2-5,11,13H2,1H3,(H,28,
    34)(H,30,33)/t15-,20+/m0/
    s1;
    VQGQRXDQPMXXSZ-MGPUTAFESA-N    		 CC(c1cn(nn1)C(Cc2ccc3c(c2)CCCC3)CC(=O)NO
    )NC(=O)c4ccc(c(c4)F)F; C[CH](NC(=O)c1ccc
    (F)c(F)c1)c2cn(nn2)[CH](CC(=O)NO)Cc3ccc4
    CCCCc4c3; C[C@H](NC(=O)c1ccc(F)c(F)c1)c2
    cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4CCCCc4c3;
    C(=O)(NO)CC(Cc1ccc2c(c1)CCCC2)n3cc(nn3)C
    (C)NC(=O)c4ccc(c(F)c4)F; C[C@@H](c1cn(nn
    1)[C@H](Cc2ccc3c(c2)CCCC3)CC(=O)NO)NC(=O
    )c4ccc(c(c4)F)F    		 3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide
    40016
    VQH    		 2 C20 H31 N O4 S InChI=1S/C20H31NO4S/c1-19
    -9-7-15(25-26(21,23)24)11
    -13(19)3-5-16-17-6-4-14(1
    2-22)20(17,2)10-8-18(16)1
    9/h3,12,14-18H,4-11H2,1-2
    H3,(H2,21,23,24)/t14-,15+
    ,16+,17+,18+,19+,20-/m1/s
    1;
    BSUGDHVLNLTINT-IPOQXWOTSA-N    		 CC12CCC3C(C1CCC2C=O)CC=C4C3(CCC(C4)OS(=O
    )(=O)N)C; C[C@]12CC[C@H]3[C@H]([C@@H]1CC
    [C@@H]2C=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O
    )(=O)N)C; C[C]12CC[CH]3[CH](CC=C4C[CH](C
    C[C]34C)O[S](N)(=O)=O)[CH]1CC[CH]2C=O; C
    [C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]3
    4C)O[S](N)(=O)=O)[C@@H]1CC[C@@H]2C=O    		 [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
    40017
    VQI
    CHEMBL3775060
    ZINC000263620472    		 1 C23 H27 N O3 InChI=1S/C23H27NO3/c1-15(
    2)14-24-11-10-19-13-21(25
    )16(3)12-20(19)23(24)18-7
    -4-17(5-8-18)6-9-22(26)27
    /h4-9,12-13,15,23,25H,10-
    11,14H2,1-3H3,(H,26,27)/b
    9-6+/t23-/m1/s1;
    GPXQLFBYCIDAAI-MFJULSPGSA-N    		 Cc1cc2c(cc1O)CCN(C2c3ccc(cc3)C=CC(=O)O)C
    C(C)C; Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3
    )/C=C/C(=O)O)CC(C)C; CC(C)CN1CCc2cc(O)c(
    C)cc2[CH]1c3ccc(C=CC(O)=O)cc3; CC(C)CN1C
    Cc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)c
    c3    		 (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
    40018
    VQJ    		 2 C23 H20 F2 N6 O3 InChI=1S/C23H20F2N6O3/c24
    -19-6-5-16(10-20(19)25)23
    (33)27-12-17-13-31(30-28-
    17)18(11-22(32)29-34)8-14
    -3-4-15-2-1-7-26-21(15)9-
    14/h1-7,9-10,13,18,34H,8,
    11-12H2,(H,27,33)(H,29,32
    )/t18-/m1/s1;
    NEONSMDVMOADLB-GOSISDBHSA-N    		 ONC(=O)C[CH](Cc1ccc2cccnc2c1)n3cc(CNC(=O
    )c4ccc(F)c(F)c4)nn3; c1cc2ccc(cc2nc1)C[C
    @H](CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(c(c4)
    F)F; ONC(=O)C[C@@H](Cc1ccc2cccnc2c1)n3cc
    (CNC(=O)c4ccc(F)c(F)c4)nn3; c4c3ccc(CC(C
    C(=O)NO)n2cc(CNC(=O)c1ccc(c(c1)F)F)nn2)c
    c3ncc4; c1cc2ccc(cc2nc1)CC(CC(=O)NO)n3cc
    (nn3)CNC(=O)c4ccc(c(c4)F)F    		 3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
    40019
    VQK    		 1 C24 H18 Cl2 N2 O3 InChI=1S/C24H18Cl2N2O3/c1
    -2-24(29)28-20-5-3-4-16(1
    1-20)8-9-30-23-14-18(25)6
    -7-22(23)31-21-12-17(15-2
    7)10-19(26)13-21/h2-7,10-
    14H,1,8-9H2,(H,28,29);
    JKEJVDFTNRUUBQ-UHFFFAOYSA-N    		 C=CC(=O)Nc1cccc(c1)CCOc2cc(ccc2Oc3cc(cc(
    c3)Cl)C#N)Cl; Clc1ccc(Oc2cc(Cl)cc(c2)C#N
    )c(OCCc3cccc(NC(=O)C=C)c3)c1; Clc1cc(OCC
    c2cccc(NC(=O)C=C)c2)c(Oc2cc(C#N)cc(Cl)c2
    )cc1    		 N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide
    40020
    VQL
    ZINC000000122724    		 1 C8 H9 N5 S2 InChI=1S/C8H9N5S2/c1-4-10
    -5(3-15-4)6-11-7(9)13-8(1
    2-6)14-2/h3H,1-2H3,(H2,9,
    11,12,13);
    CONHQKZCNGTWSR-UHFFFAOYSA-N    		 Cc1nc(cs1)c1nc(SC)nc(N)n1; CSc1nc(N)nc(n
    1)c2csc(C)n2; Cc1nc(cs1)c2nc(nc(n2)SC)N    		 (6P)-4-(methylsulfanyl)-6-(2-methyl-1,3-thiazol-4-yl)-1,3,5-triazin-2-amine
    40021
    VQN    		 1 C46 H57 F N8 O9 InChI=1S/C46H57FN8O9/c1-2
    8(2)22-36(50-46(63)64-27-
    30-6-4-3-5-7-30)42(59)49-
    32(23-31-12-15-48-41(31)5
    8)8-11-40(57)54-20-18-52(
    19-21-54)26-29-13-16-53(1
    7-14-29)38-25-34-33(24-35
    (38)47)44(61)55(45(34)62)
    37-9-10-39(56)51-43(37)60
    /h3-8,11,24-25,28-29,31-3
    2,36-37H,9-10,12-23,26-27
    H2,1-2H3,(H,48,58)(H,49,5
    9)(H,50,63)(H,51,56,60)/b
    11-8-/t31-,32-,36-,37-/m1
    /s1;
    OZVSHTNTPRENCA-MFMCKUBZSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=CC(=O)N2CCN
    (CC2)CC3CCN(CC3)c4cc5c(cc4F)C(=O)N(C5=O)
    C6CCC(=O)NC6=O)NC(=O)OCc7ccccc7; CC(C)C[
    C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@
    H]2CCNC2=O)\C=C/C(=O)N3CCN(CC3)CC4CCN(CC
    4)c5cc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c
    6cc5F; CC(C)C[C@H](C(=O)N[C@@H](C[C@H]1C
    CNC1=O)/C=C\C(=O)N2CCN(CC2)CC3CCN(CC3)c4
    cc5c(cc4F)C(=O)N(C5=O)[C@@H]6CCC(=O)NC6=
    O)NC(=O)OCc7ccccc7; CC(C)C[CH](NC(=O)OCc
    1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=CC(=O
    )N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([CH]7C
    CC(=O)NC7=O)C(=O)c6cc5F    		 (phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    40022
    VQO    		 5 C H2 N O InChI=1S/CH3NO/c2-1-3/h1H
    ,(H2,2,3)/p-1;
    ZHNUHDYFZUAESO-UHFFFAOYSA-M    		 C(=N)[O-]; [O-]C=N; [H]/N=C\[O-] methanimidate
    40023
    VQP
    CHEMBL4780060    		 4 C23 H27 F2 N5 O2 InChI=1S/C23H27F2N5O2/c1-
    13-10-14(24)18(29-22(32)2
    6-9-8-23(2,3)4)11-17(13)2
    8-16-7-6-15-19(20(16)25)2
    1(31)30(5)12-27-15/h6-7,1
    0-12,28H,8-9H2,1-5H3,(H2,
    26,29,32);
    LERFSNRPSMKJCV-UHFFFAOYSA-N    		 Cc1cc(c(cc1Nc2ccc3c(c2F)C(=O)N(C=N3)C)NC
    (=O)NCCC(C)(C)C)F; c1(cc(c(cc1NC(NCCC(C)
    (C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F;
    CN1C=Nc2ccc(Nc3cc(NC(=O)NCCC(C)(C)C)c(F)
    cc3C)c(F)c2C1=O    		 N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
    40024
    VQQ
    ZINC000011951781    		 4 C9 H12 Cl N O InChI=1S/C9H12ClNO/c1-12-
    9-3-2-8(10)6-7(9)4-5-11/h
    2-3,6H,4-5,11H2,1H3;
    YDRHMPXHIWRLIE-UHFFFAOYSA-N    		 COc1ccc(cc1CCN)Cl; COc1ccc(Cl)cc1CCN 2-(5-chloro-2-methoxyphenyl)ethan-1-amine
    40025
    VQR    		 1 C24 H35 N3 O6 InChI=1S/C24H35N3O6/c1-16
    (2)13-20(27-24(31)33-15-1
    7-7-5-4-6-8-17)23(30)26-1
    9(9-10-21(28)32-3)14-18-1
    1-12-25-22(18)29/h4-8,16,
    18-20H,9-15H2,1-3H3,(H,25
    ,29)(H,26,30)(H,27,31)/t1
    8-,19-,20-/m0/s1;
    JGJNNQJIGUGNAT-UFYCRDLUSA-N    		 CC(C)CC(C(=O)NC(CCC(=O)OC)CC1CCNC1=O)NC(
    =O)OCc2ccccc2; COC(=O)CC[CH](C[CH]1CCNC1
    =O)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2; C
    C(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C[C@@
    H]1CCNC1=O)NC(=O)OCc2ccccc2; COC(=O)CC[C
    @@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)
    NC(=O)OCc2ccccc2    		 methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate
    40026
    VQS
    CHEMBL3410672
    ZINC000147632641    		 1 C24 H31 N5 O4 S2 InChI=1S/C24H31N5O4S2/c1-
    16-15-33-13-11-29(16)21-1
    4-20(24(8-9-24)35(31,32)1
    9-6-7-19)27-22(28-21)17-2
    -4-18(5-3-17)26-23(34)25-
    10-12-30/h2-5,14,16,19,30
    H,6-13,15H2,1H3,(H2,25,26
    ,34)/t16-/m0/s1;
    JWGVUDPAMQEIJU-INIZCTEOSA-N    		 C[CH]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)
    cc3)C4(CC4)[S](=O)(=O)C5CC5; C1C(C1)S(C5
    (c3cc(nc(c2ccc(cc2)NC(=S)NCCO)n3)N4C(C)C
    OCC4)CC5)(=O)=O; C[C@H]1COCCN1c2cc(nc(n2
    )c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5
    CC5; CC1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S
    )NCCO)C4(CC4)S(=O)(=O)C5CC5; C[C@H]1COCC
    N1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4
    )[S](=O)(=O)C5CC5    		 N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea
    40027
    VQT    		 1 C29 H29 Cl F3 N7 O S InChI=1S/C29H29ClF3N7OS/c
    30-19-8-18-23(22(33)21(19
    )17-4-5-20(32)25-24(17)36
    -27(34)42-25)37-28(38-26(
    18)39-11-15-2-3-16(12-39)
    35-15)41-13-29-6-1-7-40(2
    9)10-14(31)9-29/h4-5,8,14
    -16,35H,1-3,6-7,9-13H2,(H
    2,34,36)/t14-,15-,16+,29+
    /m1/s1;
    SDXLEIDIYQSYQN-VKUCFUFASA-N    		 Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C]5
    6CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C
    7)N8; Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(
    OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@@
    H]8CC[C@H](C7)N8; FC1CC2(CCCN2C1)COc1nc2
    c(F)c(c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(n1)N
    1CC2CCC(N2)C1; c1cc(c2c(c1c3c(cc4c(c3F)n
    c(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)Cl
    )nc(s2)N)F; c1cc(c2c(c1c3c(cc4c(c3F)nc(n
    c4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7
    C[C@@H](C8)F)Cl)nc(s2)N)F    		 (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
    40028
    VQU
    ZINC000000295207    		 1 C9 H10 N2 O2 S InChI=1S/C9H10N2O2S/c12-9
    (13)7-5-14-8(11-7)6-2-1-3
    -10-4-6/h1-4,7-8,11H,5H2,
    (H,12,13)/t7-,8-/m1/s1;
    FSNGLHIMQHWTNF-HTQZYQBOSA-N    		 c1cc(cnc1)C2N[C@H](CS2)C(=O)O; OC(=O)C1N
    C(SC1)c1cnccc1; OC(=O)[C@H]1CS[C@@H](N1)
    c2cccnc2; c1cc(cnc1)C2NC(CS2)C(=O)O; OC(
    =O)[CH]1CS[CH](N1)c2cccnc2    		 (2R,4S)-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
    40029
    VQV    		 3 C9 H14 N2 O12 P2 InChI=1S/C9H14N2O12P2/c12
    -5-1-2-11(9(14)10-5)8-6(1
    3)7(23-25(18,19)20)4(22-8
    )3-21-24(15,16)17/h1-2,4,
    6-8,13H,3H2,(H,10,12,14)(
    H2,15,16,17)(H2,18,19,20)
    /t4-,6-,7+,8+/m0/s1;
    ZPVPRWPOZBXDKD-ZAKLUEHWSA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@@
    H](O2)COP(=O)(O)O)OP(=O)(O)O)O; O=C1N(C=
    CC(=O)N1)C2C(O)C(OP(O)(=O)O)C(COP(O)(O)=
    O)O2; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O
    )(O)O)OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O
    )=O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)N
    C2=O; O[C@H]1[C@H](O[P](O)(O)=O)[C@H](CO
    [P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O    		 1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
    40030
    VQW    		 2 C20 H33 N O4 S InChI=1S/C20H33NO4S/c1-12
    -10-17(22)20(3)9-7-16-15(
    18(12)20)5-4-13-11-14(25-
    26(21,23)24)6-8-19(13,16)
    2/h12-16,18H,4-11H2,1-3H3
    ,(H2,21,23,24)/t12-,13-,1
    4-,15-,16+,18+,19+,20-/m1
    /s1;
    DFYROWLUBVOBKY-VXQQXVLUSA-N    		 CC1CC(=O)C2(C1C3CCC4CC(CCC4(C3CC2)C)OS(=
    O)(=O)N)C; C[C@@H]1CC(=O)[C@@]2([C@@H]1[
    C@@H]3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3CC
    2)C)OS(=O)(=O)N)C; C[CH]1CC(=O)[C]2(C)CC
    [CH]3[CH](CC[CH]4C[CH](CC[C]34C)O[S](N)(
    =O)=O)[CH]12; C[C@@H]1CC(=O)[C@@]2(C)CC[
    C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O
    [S](N)(=O)=O)[C@H]12    		 [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
    40031
    VQX    		 4 C15 H26 N4 O5 InChI=1S/C15H26N4O5/c16-1
    8-17-7-5-3-1-2-4-6-10(21)
    19-11-9(8-20)13(22)15(24)
    14(23)12(11)19/h9,11-15,2
    0,22-24H,1-8H2/t9-,11-,12
    -,13-,14-,15-,19-/m0/s1;
    BVEYUFNXLOTLDG-DWDHYAMMSA-N    		 OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]
    2[C@H]1N2C(=O)CCCCCCCN=[N+]=[N-]; OC[CH]
    1[CH](O)[CH](O)[CH](O)[CH]2[CH]1N2C(=O)C
    CCCCCCN=[N+]=[N-]; C(CCCC(=O)N1C2C1C(C(C
    (C2CO)O)O)O)CCCN=[N+]=[N-]; C(CCCC(=O)N1
    [C@@H]2C1[C@@H]([C@H]([C@H]([C@H]2CO)O)O
    )O)CCCN=[N+]=[N-]    		 8-azido-1-((1S,2S,3S,4S,5R,6S)-2,3,4-trihydroxy-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-7-yl)octan-1-one
    40032
    VQY    		 1 C36 H53 N O5 P InChI=1S/C36H52NO5P/c1-29
    (30-18-13-10-14-19-30)36-
    24-23-34(38)33(36)28-32(3
    5(36)31-20-15-11-16-21-31
    )22-12-8-6-5-7-9-17-26-41
    -43(39,40)42-27-25-37(2,3
    )4/h10-11,13-16,18-21,33-
    34,38H,1,5-9,12,17,22-28H
    2,2-4H3/p+1/t33-,34+,36-/
    m0/s1;
    MBOVKUNNAXYQOK-LFBNJJMOSA-O    		 C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c
    2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccc
    cc4; C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC
    1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1
    )C(=C)c4ccccc4; C[N+](C)(C)CCOP(=O)(O)OC
    CCCCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3
    )c4ccccc4; c4ccc(C(/C31C(CC(=C1c2ccccc2)
    CCCCCCCCCOP(OCC[N+](C)(C)C)(=O)O)C(O)CC3
    )=C)cc4; C[N+](C)(C)CCOP(=O)(O)OCCCCCCCC
    CC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3
    ccccc3)c4ccccc4    		 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
    40033
    VQZ
    ZINC000021958676    		 1 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c1-13
    (11,12)10-8-5-3-2-4-7(8)6
    -9/h2-5,10H,6,9H2,1H3;
    GUCNMQCZHRIZSR-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccccc1CN; O=S(C)(=O)Nc1cccc
    c1CN; C[S](=O)(=O)Nc1ccccc1CN    		 N-[2-(aminomethyl)phenyl]methanesulfonamide
    40034
    VR
    ZINC000034742777    		 1 C5 H13 O3 P InChI=1S/C5H13O3P/c1-5(2)
    4-8-9(3,6)7/h5H,4H2,1-3H3
    ,(H,6,7);
    ZNGLGLXWTVMUCL-UHFFFAOYSA-N    		 CC(C)CO[P@@](=O)(C)O; CC(C)CO[P](C)(O)=O
    ; CC(C)COP(=O)(C)O; O=P(O)(OCC(C)C)C    		 2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE
    40035
    VR0
    ZINC000098209536    		 0 C8 H17 N5 O3 InChI=1S/C8H17N5O3/c1-11-
    8(16)13-7(10)12-4-2-3-5(9
    )6(14)15/h5H,2-4,9H2,1H3,
    (H,14,15)(H4,10,11,12,13,
    16)/t5-/m0/s1;
    HXZSPNCUGZQZJU-YFKPBYRVSA-N    		 CNC(=O)NC(=N)NCCC[CH](N)C(O)=O; [H]/N=C(
    /NCCC[C@@H](C(=O)O)N)\NC(=O)NC; CNC(=O)N
    C(=N)NCCCC(C(=O)O)N; CNC(=O)NC(=N)NCCC[C
    @H](N)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])NC(
    =O)NC    		 N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine
    40036
    VR1
    CHEMBL232545
    ZINC000028822376    		 2 C24 H19 F N4 O7 S2 InChI=1S/C24H19FN4O7S2/c1
    -2-17-9-10-18(36-17)13-20
    -22(30)27-24(37-20)26-21(
    14-3-5-15(25)6-4-14)23(31
    )28-38(34,35)19-11-7-16(8
    -12-19)29(32)33/h3-13,21H
    ,2H2,1H3,(H,28,31)(H,26,2
    7,30)/b20-13-/t21-/m0/s1;
    RNPVTWTZIDCHEC-MSTPFNHUSA-N    		 CCc1oc(cc1)\C=C\2SC(=NC\2=O)N[C@H](C(=O)
    N[S](=O)(=O)c3ccc(cc3)[N+]([O-])=O)c4ccc
    (F)cc4; O=C(NS(=O)(=O)c1ccc([N+]([O-])=O
    )cc1)C(NC2=NC(=O)C(\S2)=C\c3oc(cc3)CC)c4
    ccc(F)cc4; CCc1ccc(o1)C=C2C(=O)N=C(S2)NC
    (c3ccc(cc3)F)C(=O)NS(=O)(=O)c4ccc(cc4)[N
    +](=O)[O-]; CCc1ccc(o1)\C=C/2\C(=O)N=C(S
    2)N[C@@H](c3ccc(cc3)F)C(=O)NS(=O)(=O)c4c
    cc(cc4)[N+](=O)[O-]; CCc1oc(cc1)C=C2SC(=
    NC2=O)N[CH](C(=O)N[S](=O)(=O)c3ccc(cc3)[
    N+]([O-])=O)c4ccc(F)cc4    		 (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE
    40037
    VR2
    ZINC000098209537    		 1 C20 H24 I N3 O2 InChI=1S/C20H24IN3O2/c1-1
    6(9-15-26-19-4-2-17(21)3-
    5-19)8-12-23-13-14-24(20(
    23)25)18-6-10-22-11-7-18/
    h2-7,10-11,16H,8-9,12-15H
    2,1H3/t16-/m0/s1;
    SVYVYARVADIYRJ-INIZCTEOSA-N    		 Ic3ccc(OCCC(CCN2C(=O)N(c1ccncc1)CC2)C)cc
    3; C[CH](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3c
    cncc3; C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2=
    O)c3ccncc3; C[C@@H](CCN1CCN(C1=O)c2ccncc
    2)CCOc3ccc(cc3)I; CC(CCN1CCN(C1=O)c2ccnc
    c2)CCOc3ccc(cc3)I    		 1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one
    40038
    VR3    		 1 C19 H31 N O3 S InChI=1S/C19H31NO3S/c1-18
    -9-3-4-16(18)15-6-5-13-12
    -14(23-24(20,21)22)7-11-1
    9(13,2)17(15)8-10-18/h5,1
    4-17H,3-4,6-12H2,1-2H3,(H
    2,20,21,22)/t14-,15-,16-,
    17-,18-,19-/m0/s1;
    YUEPLWPAJBAOGC-DYKIIFRCSA-N    		 C[C@@]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C
    @@]4([C@H]3CC2)C)OS(=O)(=O)N; CC12CCCC1C
    3CC=C4CC(CCC4(C3CC2)C)OS(=O)(=O)N; C[C@@
    ]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C
    )[C@H]3CC2)O[S](N)(=O)=O; C[C]12CCC[CH]1
    [CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC2)O[S](N
    )(=O)=O    		 [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
    40039
    VR4
    GC376 alpha-ketoamide analog (bound form)    		 4 C29 H38 N4 O6 InChI=1S/C29H38N4O6/c1-19
    (2)15-24(33-29(38)39-18-2
    1-11-7-4-8-12-21)27(36)32
    -23(16-22-13-14-30-26(22)
    35)25(34)28(37)31-17-20-9
    -5-3-6-10-20/h3-12,19,22-
    25,34H,13-18H2,1-2H3,(H,3
    0,35)(H,31,37)(H,32,36)(H
    ,33,38)/t22-,23-,24-,25+/
    m0/s1;
    MPMTWRHFCLPCDF-OJJQZRKESA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NCc2cc
    ccc2)O)NC(=O)OCc3ccccc3; CC(C)C[CH](NC(=
    O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[C
    H](O)C(=O)NCc3ccccc3; CC(C)C[C@H](NC(=O)
    OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)
    [C@@H](O)C(=O)NCc3ccccc3; C(c1ccccc1)OC(
    NC(C(=O)NC(C(O)C(NCc2ccccc2)=O)CC3CCNC3=
    O)CC(C)C)=O; CC(C)C[C@@H](C(=O)N[C@@H](C
    [C@@H]1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O)N
    C(=O)OCc3ccccc3    		 N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide;
    40040
    VR5    		 2 C32 H29 F6 N7 O S InChI=1S/C32H29F6N7OS/c33
    -15-9-31(6-1-7-45(31)11-1
    5)14-46-30-42-26-19(29(43
    -30)44-12-16-2-3-17(13-44
    )41-16)8-21(32(36,37)38)2
    4(25(26)35)18-4-5-22(34)2
    7-23(18)20(10-39)28(40)47
    -27/h4-5,8,15-17,41H,1-3,
    6-7,9,11-14,40H2/t15-,16-
    ,17+,31+/m1/s1;
    KFVWCOMHUKVKIB-QHXZRSOMSA-N    		 c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C[C@H]6C
    C[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F
    )C(F)(F)F)c(c(s2)N)C#N)F; Nc1sc2c(F)ccc(
    c3c(F)c4nc(OC[C]56CCCN5C[CH](F)C6)nc(N7C
    [CH]8CC[CH](C7)N8)c4cc3C(F)(F)F)c2c1C#N;
    FC(F)(F)c1cc2c(nc(OCC34CCCN4CC(F)C3)nc2
    c(F)c1c1ccc(F)c2sc(N)c(C#N)c12)N1CC2CCC(
    N2)C1; Nc1sc2c(F)ccc(c3c(F)c4nc(OC[C@@]5
    6CCCN5C[C@H](F)C6)nc(N7C[C@H]8CC[C@@H](C
    7)N8)c4cc3C(F)(F)F)c2c1C#N; c1cc(c2c(c1c
    3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CC
    CN7CC(C8)F)C(F)(F)F)c(c(s2)N)C#N)F    		 (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
    40041
    VR6
    ZINC000035287222    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-2-
    6-14-12(5-1)16-9-7-13-10-
    11-4-3-8-15-11/h1-6,8,13H
    ,7,9-10H2;
    RMGIKRSEGHAEEZ-UHFFFAOYSA-N    		 C(CNCc1ccco1)Oc1ccccn1; c1ccnc(c1)OCCNCc
    2ccco2; C(COc1ccccn1)NCc2occc2    		 N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine
    40042
    VR7
    CHEMBL4245097    		 1 C11 H8 O3 S InChI=1S/C11H8O3S/c12-10-
    2-1-7(5-9(10)11(13)14)8-3
    -4-15-6-8/h1-6,12H,(H,13,
    14);
    ZGSXCSMJOZJLKM-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1O)c2cscc2; c1cc(c(cc1c2cc
    sc2)C(=O)O)O; c1c(ccc(c1C(O)=O)O)c2ccsc2    		 2-hydroxy-5-(thiophen-3-yl)benzoic acid
    40043
    VR9    		 1 C21 H20 Cl N3 O3 InChI=1S/C21H20ClN3O3/c1-
    3-21(26)24(2)9-10-27-20-1
    2-16(22)6-7-19(20)28-18-5
    -4-8-25-14-15(13-23)11-17
    (18)25/h4-8,11-12,14H,3,9
    -10H2,1-2H3;
    JGVPYFGTILBIQL-UHFFFAOYSA-N    		 CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc2
    3)C#N; CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn
    2cc(cc12)C#N; CCC(=O)N(C)CCOc1cc(ccc1Oc2
    cccn3c2cc(c3)C#N)Cl    		 N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
    40044
    VRA
    CHEMBL1236682
    DB06309
    ZINC000039187987    		 1 C19 H20 F3 I N2 O5 S InChI=1S/C19H20F3IN2O5S/c
    1-30-15-7-13(21)16(22)18(
    24-14-3-2-10(23)6-12(14)2
    0)17(15)25-31(28,29)19(4-
    5-19)8-11(27)9-26/h2-3,6-
    7,11,24-27H,4-5,8-9H2,1H3
    /t11-/m0/s1;
    RDSACQWTXKSHJT-NSHDSACASA-N    		 COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc
    3ccc(cc3F)I)F)F; COc1cc(F)c(F)c(Nc2ccc(I
    )cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO; C
    Oc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)
    O)Nc3ccc(cc3F)I)F)F; COc1cc(F)c(F)c(Nc2c
    cc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)
    CO; O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)c
    c2OC)C3(CC(O)CO)CC3    		 N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
    40045
    VRB
    ZINC000098209538    		 11 C33 H42 N4 O6 InChI=1S/C33H42N4O6/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/h13,27,34-35H,7-12,14-
    15H2,1-6H3,(H,36,43)(H,37
    ,42)(H,38,39)(H,40,41)/b2
    6-13-/t27-/m1/s1;
    KTSIPBCNIBDFRK-JTNIOKRPSA-N    		 CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(Cc3[nH]c(C=
    C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O
    )=O)c2C; CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C
    c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)CC)C)C
    )CCC(=O)O)CCC(=O)O)C)C; CCC1=C(C)C(=O)N[
    C@@H]1Cc2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C
    4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C; CCC
    1=C(C(=O)NC1Cc2c(c(c([nH]2)Cc3c(c(c([nH]
    3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=
    O)O)C)C    		 Phycoviolobilin, blue light-absorbing form;
    3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyr rol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
    40046
    VRC    		 1 C7 H8 N2 O3 InChI=1S/C7H8N2O3/c8-4-5-
    3-6(9(11)12)1-2-7(5)10/h1
    -3,6H,4,8H2;
    RIRRHVGTJTXLLP-UHFFFAOYSA-N    		 C1=CC(=O)C(=CC1N(=O)=O)CN; O=N(=O)C1C=CC
    (=O)C(CN)=C1; NCC1=C[C@H](C=CC1=O)[N](=O
    )=O; NCC1=C[CH](C=CC1=O)[N](=O)=O    		 (4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one
    40047
    VRD
    CHEMBL148674
    DB11909
    ZINC000001543773    		 10 C21 H20 N2 O5 InChI=1S/C21H20N2O5/c1-2-
    14-19(20(26)21(22)27)18-1
    5(9-6-10-16(18)28-12-17(2
    4)25)23(14)11-13-7-4-3-5-
    8-13/h3-10H,2,11-12H2,1H3
    ,(H2,22,27)(H,24,25);
    BHLXTPHDSZUFHR-UHFFFAOYSA-N    		 CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)O
    CC(=O)O; CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(
    =O)O)C(=O)C(=O)N; CCc1n(Cc2ccccc2)c3cccc
    (OCC(O)=O)c3c1C(=O)C(N)=O    		 ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid;
    Varespladib
    40048
    VRF    		 1 C23 H20 N2 O3 InChI=1S/C23H20N2O3/c1-3-
    23(26)25(2)13-14-27-21-8-
    4-5-9-22(21)28-20-10-6-7-
    18-15-17(16-24)11-12-19(1
    8)20/h3-12,15H,1,13-14H2,
    2H3;
    WLNNVBKTQQOUDW-UHFFFAOYSA-N    		 CN(CCOc1ccccc1Oc2cccc3c2ccc(c3)C#N)C(=O)
    C=C; C=CC(=O)N(C)CCOc1ccccc1Oc1cccc2cc(C
    #N)ccc21; CN(CCOc1ccccc1Oc2cccc3cc(ccc23
    )C#N)C(=O)C=C    		 N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide
    40049
    VRG
    ZINC000024975004    		 0 C24 H35 N7 O8 InChI=1S/C24H35N7O8/c1-14
    (32)28-16(10-7-11-27-23(2
    5)30-24(39)26-2)21(36)31(
    3)18(12-15-8-5-4-6-9-15)2
    0(35)29-17(22(37)38)13-19
    (33)34/h4-6,8-9,16-18H,7,
    10-13H2,1-3H3,(H,28,32)(H
    ,29,35)(H,33,34)(H,37,38)
    (H4,25,26,27,30,39)/t16-,
    17-,18-/m0/s1;
    UFMHANUUWPWJKF-BZSNNMDCSA-N    		 [H]/N=C(\NCCC[C@@H](C(=O)N(C)[C@@H](Cc1c
    cccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)
    C)/NC(=O)NC; CC(=O)NC(CCCNC(=N)NC(=O)NC)
    C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=
    O)O; O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O
    )N(C(C(=O)NC(C(=O)O)CC(=O)O)Cc1ccccc1)C;
    CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C
    )[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C
    (O)=O; CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=
    O)N(C)[CH](Cc1ccccc1)C(=O)N[CH](CC(O)=O)
    C(O)=O    		 N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid
    40050
    VRH
    ZINC000025821504    		 2 C11 H15 N O4 InChI=1S/C11H15NO4/c1-8-4
    -5-9(10(6-8)14-2)16-7-11(
    13)12-15-3/h4-6H,7H2,1-3H
    3,(H,12,13);
    YEBZKMWVAQUTLC-UHFFFAOYSA-N    		 CONC(=O)COc1ccc(C)cc1OC; Cc1ccc(c(c1)OC)
    OCC(=O)NOC; COc1cc(C)ccc1OCC(=O)NOC    		 N-methoxy-2-(2-methoxy-4-methylphenoxy)acetamide
    40051
    VRI    		 2 C21 H35 N O4 S InChI=1S/C21H35NO4S/c1-13
    (23)17-6-7-18-16-5-4-14-1
    2-15(26-27(22,24)25)8-10-
    20(14,2)19(16)9-11-21(17,
    18)3/h14-19H,4-12H2,1-3H3
    ,(H2,22,24,25)/t14-,15+,1
    6-,17+,18-,19-,20-,21+/m0
    /s1;
    TULYOJHBEVGAOD-SYBPFIFISA-N    		 CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C
    ]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O; CC(=O)
    C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)N
    )C)C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H
    ]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OS(=O
    )(=O)N)C)C; CC(=O)[C@H]1CC[C@H]2[C@@H]3C
    C[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C
    )O[S](N)(=O)=O    		 [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
    40052
    VRJ    		 1 C26 H27 F N2 O5 S InChI=1S/C26H27FN2O5S/c1-
    26(2,3)35(32,33)29-25(31)
    20-10-8-18(27)14-22(20)16
    -7-9-21-23(13-16)34-15-17
    (24(21)30)12-19-6-4-5-11-
    28-19/h4-11,13-14,17,24,3
    0H,12,15H2,1-3H3,(H,29,31
    )/t17-,24+/m0/s1;
    DJXXSNJFTPBZSH-BXKMTCNYSA-N    		 CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(
    c2)OCC(C3O)Cc4ccccn4)F; CC(C)(C)[S](=O)(
    =O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H](
    COc3c2)Cc4ccccn4; CC(C)(C)S(=O)(=O)NC(=O
    )c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc
    4ccccn4)F; O=S(=O)(C(C)(C)C)NC(=O)c4c(c3
    ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F; CC(
    C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[
    CH](O)[CH](COc3c2)Cc4ccccn4    		 N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
    40053
    VRK    		 1 C20 H27 N O3 InChI=1S/C20H27NO3/c21-10
    -17-14-1-2-16(22)19(23)15
    (14)6-18(24-17)20-7-11-3-
    12(8-20)5-13(4-11)9-20/h1
    -2,11-13,17-18,22-23H,3-1
    0,21H2/t11-,12+,13-,17-,1
    8-,20-/m1/s1;
    QLJOSZATCBCBDR-HHDLIXMQSA-N    		 NC[C@H]1O[C@H](Cc2c(O)c(O)ccc12)C34CC5CC
    (CC(C5)C3)C4; c1cc(c(c2c1[C@H](O[C@H](C2
    )C34CC5CC(C3)CC(C5)C4)CN)O)O; NC[CH]1O[C
    H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
    ; c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(C5)C
    4)CN)O)O    		 (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
    40054
    VRL
    ZINC000021982853    		 2 C11 H13 N O3 InChI=1S/C11H13NO3/c1-15-
    11(14)10-9-3-2-8(13)6-7(9
    )4-5-12-10/h2-3,6,10,12-1
    3H,4-5H2,1H3/t10-/m1/s1;
    HWLKUJXDHHWAIQ-SNVBAGLBSA-N    		 O=C(OC)C1NCCc2cc(O)ccc12; COC(=O)[CH]1NC
    Cc2cc(O)ccc12; COC(=O)C1c2ccc(cc2CCN1)O;
    COC(=O)[C@H]1c2ccc(cc2CCN1)O; COC(=O)[C
    @@H]1NCCc2cc(O)ccc12    		 methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
    40055
    VRM
    CHEMBL5189272
    ZINC000039270886    		 1 C9 H9 N3 InChI=1S/C9H9N3/c1-7-5-9(
    12-11-7)8-3-2-4-10-6-8/h2
    -6H,1H3,(H,11,12);
    CGQOLRWLPQPKLV-UHFFFAOYSA-N    		 Cc1cc([nH]n1)c2cccnc2; c1(cc(C)nn1)c2cnc
    cc2    		 3-(3-methyl-1H-pyrazol-5-yl)pyridine
    40056
    VRN    		 2 C18 H23 N O4 S InChI=1S/C18H23NO4S/c1-18
    -9-8-14-13-5-3-12(23-24(1
    9,21)22)10-11(13)2-4-15(1
    4)16(18)6-7-17(18)20/h3,5
    ,10,14-16H,2,4,6-9H2,1H3,
    (H2,19,21,22)/t14-,15-,16
    +,18+/m1/s1;
    RVKFQAJIXCZXQY-CBZIJGRNSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CCC2=O)OS(=O)(=O)N; C[C@]12CC[C@H]3[C@@H
    ](CCc4cc(O[S](N)(=O)=O)ccc34)[C@@H]1CCC2
    =O; C[C]12CC[CH]3[CH](CCc4cc(O[S](N)(=O)
    =O)ccc34)[CH]1CCC2=O; CC12CCC3c4ccc(cc4C
    CC3C1CCC2=O)OS(=O)(=O)N    		 [(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
    40057
    VRO
    CHEMBL3990078
    ZINC000095921325    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-21
    -9-5-2-8(3-6-9)4-7-10-11(
    13(18)19)15-14(20)16-12(1
    0)17/h2-3,5-6H,4,7H2,1H3,
    (H,18,19)(H2,15,16,17,20);
    XBHJLUPPMAQXSR-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC)cc2;
    COc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1;
    COc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O    		 5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40058
    VRP
    CHEMBL55076
    ZINC000005782527    		 4 C21 H39 N O6 InChI=1S/C21H39NO6/c1-2-3
    -4-10-13-17(24)14-11-8-6-
    5-7-9-12-15-18(25)19(26)2
    1(22,16-23)20(27)28/h9,12
    ,18-19,23,25-26H,2-8,10-1
    1,13-16,22H2,1H3,(H,27,28
    )/b12-9+/t18-,19+,21+/m1/
    s1;
    ZZIKIHCNFWXKDY-GNTQXERDSA-N    		 C(CCCC\C=C\CC(C(O)C(CO)(N)C(O)=O)O)CC(CC
    CCCC)=O; CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C
    @@H]([C@@](CO)(C(=O)O)N)O)O; CCCCCCC(=O)
    CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O; CCCCCC
    C(=O)CCCCCCC=CC[CH](O)[CH](O)[C](N)(CO)C
    (O)=O; CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[
    C@H](O)[C@@](N)(CO)C(O)=O    		 Myriocin;
    (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
    40059
    VRQ    		 1 C23 H19 Cl N2 O3 InChI=1S/C23H19ClN2O3/c1-
    3-23(27)26(2)11-12-28-22-
    14-18(24)8-10-21(22)29-20
    -6-4-5-17-13-16(15-25)7-9
    -19(17)20/h3-10,13-14H,1,
    11-12H2,2H3;
    VMGFTWZDKNGWBB-UHFFFAOYSA-N    		 CN(CCOc1cc(ccc1Oc2cccc3c2ccc(c3)C#N)Cl)C
    (=O)C=C; CN(CCOc1cc(Cl)ccc1Oc2cccc3cc(cc
    c23)C#N)C(=O)C=C; Clc1cc(OCCN(C)C(=O)C=C
    )c(Oc2cccc3cc(C#N)ccc23)cc1    		 N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide
    40060
    VRR
    ZINC000001673233    		 2 C12 H17 N O2 InChI=1S/C12H17NO2/c1-2-1
    5-12(14)8-9-13-10-11-6-4-
    3-5-7-11/h3-7,13H,2,8-10H
    2,1H3;
    HCTJHQFFNDLDPF-UHFFFAOYSA-N    		 O=C(OCC)CCNCc1ccccc1; CCOC(=O)CCNCc1cccc
    c1    		 ethyl N-benzyl-beta-alaninate
    40061
    VRT
    ZINC000033821446    		 9 C15 H23 N7 O4 InChI=1S/C15H23N7O4/c1-2-
    3-7(16)14(25)21-9-11(24)8
    (4-23)26-15(9)22-6-20-10-
    12(17)18-5-19-13(10)22/h5
    -9,11,15,23-24H,2-4,16H2,
    1H3,(H,21,25)(H2,17,18,19
    )/t7-,8+,9+,11+,15+/m0/s1;
    NWKNSTYARDJRIZ-IEUWZBGXSA-N    		 CCC[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH
    ]1n2cnc3c(N)ncnc23; CCC[C@H](N)C(=O)N[C@
    @H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)n
    cnc23; CCCC(C(=O)N[C@@H]1[C@@H]([C@H](O[
    C@H]1n2cnc3c2ncnc3N)CO)O)N; CCCC(C(=O)NC
    1C(C(OC1n2cnc3c2ncnc3N)CO)O)N    		 2'-(L-NORVALYL)AMINO-2'-DEOXYADENOSINE
    40062
    VRU    		 2 C23 H25 N5 O4 InChI=1S/C23H25N5O4/c1-4-
    24-23(30)22-20(31-2)10-17
    (11-21(22)32-3)28-14-25-1
    8-9-15(5-6-19(18)28)16-12
    -26-27(13-16)7-8-29/h5-6,
    9-14,29H,4,7-8H2,1-3H3,(H
    ,24,30);
    FCJGMZMSVIAAJU-UHFFFAOYSA-N    		 CCNC(=O)c1c(cc(cc1OC)n2cnc3c2ccc(c3)c4cn
    n(c4)CCO)OC; CCNC(=O)c1c(OC)cc(cc1OC)n2c
    nc3cc(ccc23)c4cnn(CCO)c4    		 ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide
    40063
    VRV
    CHEMBL391586
    DB08705
    ZINC000001017885    		 1 C18 H11 Br N2 O2 InChI=1S/C18H11BrN2O2/c19
    -12-6-7-17(22)14(8-12)16-
    9-13(11-4-2-1-3-5-11)15(1
    0-20)18(23)21-16/h1-9,22H
    ,(H,21,23);
    SVSYJTYGPLVUOZ-UHFFFAOYSA-N    		 c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br
    )C#N; Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)
    c3ccccc3; N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=
    O)c3ccccc3    		 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE
    40064
    VRW    		 1 C23 H19 Cl2 N3 O4 InChI=1S/C23H19Cl2N3O4/c2
    4-16-6-12(8-18(27)23(29)3
    0)7-17(25)21(16)31-11-14-
    9-15(26)10-19-20(14)32-22
    (28-19)13-4-2-1-3-5-13/h1
    -7,9-10,18H,8,11,26-27H2,
    (H,29,30)/t18-/m0/s1;
    XNRZJPQTMQZBCE-SFHVURJKSA-N    		 N[CH](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4c
    cccc4)c(Cl)c1)C(O)=O; c1ccc(cc1)c2nc3cc(
    cc(c3o2)COc4c(cc(cc4Cl)C[C@@H](C(=O)O)N)
    Cl)N; N[C@@H](Cc1cc(Cl)c(OCc2cc(N)cc3nc(
    oc23)c4ccccc4)c(Cl)c1)C(O)=O; c1ccc(cc1)
    c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)CC(C(=O)O
    )N)Cl)N    		 (2~{S})-2-azanyl-3-[4-[(5-azanyl-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-bis(chloranyl)phenyl]propanoic acid;
    JPH203;
    KYT-0353
    40065
    VRX
    CHEMBL221245
    DB08706
    ZINC000034947225    		 2 C18 H15 F N2 O4 S InChI=1S/C18H15FN2O4S/c1-
    2-12-7-8-13(25-12)9-14-16
    (22)21-18(26-14)20-15(17(
    23)24)10-3-5-11(19)6-4-10
    /h3-9,15H,2H2,1H3,(H,23,2
    4)(H,20,21,22)/b14-9-/t15
    -/m0/s1;
    RNEACARJKXYVND-MZLJFPOFSA-N    		 CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(O)=O)c3
    ccc(F)cc3; CCc1ccc(o1)C=C2C(=O)N=C(S2)NC
    (c3ccc(cc3)F)C(=O)O; CCc1ccc(o1)\C=C/2\C
    (=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)O; C
    Cc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O)
    c3ccc(F)cc3; O=C(O)C(NC1=NC(=O)C(\S1)=C\
    c2oc(cc2)CC)c3ccc(F)cc3    		 (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID
    40066
    VRY    		 3 C10 H10 Cl N3 O InChI=1S/C10H10ClN3O/c1-1
    5-9-3-2-8(10(11)4-9)5-14-
    7-12-6-13-14/h2-4,6-7H,5H
    2,1H3;
    PFSTZWZOSJGLKK-UHFFFAOYSA-N    		 COc1cc(Cl)c(Cn2cncn2)cc1; COc1ccc(Cn2cnc
    n2)c(Cl)c1; COc1ccc(c(c1)Cl)Cn2cncn2    		 1-[(2-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole
    40067
    VRZ
    ZINC000095920867    		 2 C25 H26 N6 O InChI=1S/C25H26N6O/c26-23
    -22-21(15-31(20-8-4-5-9-2
    0)24(22)29-16-28-23)18-10
    -12-19(13-11-18)30-25(32)
    27-14-17-6-2-1-3-7-17/h1-
    3,6-7,10-13,15-16,20H,4-5
    ,8-9,14H2,(H2,26,28,29)(H
    2,27,30,32);
    URGKVSPXHKAWNJ-UHFFFAOYSA-N    		 Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)
    c12)C5CCCC5; O=C(NCc1ccccc1)Nc5ccc(c3c2c
    (ncnc2n(c3)C4CCCC4)N)cc5; c1ccc(cc1)CNC(
    =O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5    		 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
    40068
    VS0
    ZINC000095920836    		 2 C24 H23 N5 O InChI=1S/C24H23N5O/c25-22
    -21-20(14-29(19-8-4-5-9-1
    9)23(21)27-15-26-22)16-10
    -12-18(13-11-16)28-24(30)
    17-6-2-1-3-7-17/h1-3,6-7,
    10-15,19H,4-5,8-9H2,(H,28
    ,30)(H2,25,26,27);
    BKBPVPSOVVEBLR-UHFFFAOYSA-N    		 O=C(c1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CC
    CC4)N)cc5; c1ccc(cc1)C(=O)Nc2ccc(cc2)c3c
    n(c4c3c(ncn4)N)C5CCCC5; Nc1ncnc2n(cc(c3c
    cc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5    		 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
    40069
    VS1
    ZINC000015526442    		 4 C31 H37 N3 O5 S InChI=1S/C31H37N3O5S/c35-
    30(29(24-26-12-6-2-7-13-2
    6)33-31(36)34-19-21-39-22
    -20-34)32-27(17-16-25-10-
    4-1-5-11-25)18-23-40(37,3
    8)28-14-8-3-9-15-28/h1-15
    ,27,29H,16-24H2,(H,32,35)
    (H,33,36)/t27-,29-/m0/s1;
    NNOXYPYTWAQTTO-YTMVLYRLSA-N    		 c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)
    C(Cc3ccccc3)NC(=O)N4CCOCC4; c1ccc(cc1)CC
    [C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](C
    c3ccccc3)NC(=O)N4CCOCC4; O=C(NC(C(=O)NC(
    CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3
    )N4CCOCC4; O=C(N[CH](CCc1ccccc1)CC[S](=O
    )(=O)c2ccccc2)[CH](Cc3ccccc3)NC(=O)N4CCO
    CC4; O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O
    )c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4    		 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE
    40070
    VS2
    DB02200
    ZINC000014880256    		 1 C35 H38 N2 O5 S InChI=1S/C35H38N2O5S/c38-
    34(33(25-29-15-7-2-8-16-2
    9)37-35(39)42-26-30-17-9-
    3-10-18-30)36-32(22-21-28
    -13-5-1-6-14-28)23-24-43(
    40,41)27-31-19-11-4-12-20
    -31/h1-20,32-33H,21-27H2,
    (H,36,38)(H,37,39)/t32-,3
    3-/m0/s1;
    VXIINIMESJGNGI-LQJZCPKCSA-N    		 c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Cc2ccccc2)
    NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4;
    c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O
    )C(Cc3ccccc3)NC(=O)OCc4ccccc4; O=C(N[CH]
    (Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=
    O)(=O)Cc3ccccc3)OCc4ccccc4; O=C(N[C@@H](
    Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](
    =O)(=O)Cc3ccccc3)OCc4ccccc4; O=S(=O)(Cc1
    ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3c
    cccc3)CCc4ccccc4    		 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE
    40071
    VS3
    DB02051
    ZINC000024531121    		 1 C34 H35 N3 O8 S InChI=1S/C34H35N3O8S/c38-
    33(32(24-27-12-6-2-7-13-2
    7)36-34(39)44-25-28-14-8-
    3-9-15-28)35-29(17-16-26-
    10-4-1-5-11-26)22-23-46(4
    2,43)45-31-20-18-30(19-21
    -31)37(40)41/h1-15,18-21,
    29,32H,16-17,22-25H2,(H,3
    5,38)(H,36,39)/t29-,32-/m
    0/s1;
    WABCRPSWXFHXDH-NYDCQLBNSA-N    		 [O-][N+](=O)c1ccc(O[S](=O)(=O)CC[C@H](CC
    c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc
    4ccccc4)cc1; [O-][N+](=O)c1ccc(O[S](=O)(
    =O)CC[CH](CCc2ccccc2)NC(=O)[CH](Cc3ccccc
    3)NC(=O)OCc4ccccc4)cc1; c1ccc(cc1)CC[C@@
    H](CCS(=O)(=O)Oc2ccc(cc2)[N+](=O)[O-])NC
    (=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4; O=
    S(=O)(Oc1ccc(cc1)[N+]([O-])=O)CCC(NC(=O)
    C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4;
    c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccc(cc2)[N+
    ](=O)[O-])NC(=O)C(Cc3ccccc3)NC(=O)OCc4cc
    ccc4    		 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
    40072
    VS4
    DB04427
    ZINC000014881206    		 5 C33 H43 N5 O5 S InChI=1S/C33H43N5O5S/c1-3
    7-20-22-38(23-21-37)33(40
    )35-31(25-28-13-7-3-8-14-
    28)32(39)34-30(18-17-27-1
    1-5-2-6-12-27)19-24-44(41
    ,42)36-43-26-29-15-9-4-10
    -16-29/h2-16,30-31,36H,17
    -26H2,1H3,(H,34,39)(H,35,
    40)/t30-,31-/m0/s1;
    PPIYQXGSPPWVLJ-CONSDPRKSA-N    		 CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N
    [C@@H](CCc3ccccc3)CCS(=O)(=O)NOCc4ccccc4
    ; CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O
    )N[C@@H](CCc3ccccc3)CC[S](=O)(=O)NOCc4cc
    ccc4; O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)
    (=O)NOCc2ccccc2)CCc3ccccc3)Cc4ccccc4; CN
    1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3c
    cccc3)CCS(=O)(=O)NOCc4ccccc4; CN1CCN(CC1
    )C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccc
    cc3)CC[S](=O)(=O)NOCc4ccccc4    		 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
    40073
    VS5    		 1 C20 H21 F N6 O InChI=1S/C20H21FN6O/c21-1
    4-6-4-13(5-7-14)17-15-12-
    28-11-8-16(15)22-20(27-9-
    2-1-3-10-27)18(17)19-23-2
    5-26-24-19/h4-7H,1-3,8-12
    H2,(H,23,24,25,26);
    MRWSWOQTGWABSN-UHFFFAOYSA-N    		 Fc1ccc(cc1)c1c2COCCc2nc(c1c1nnn[NH]1)N1C
    CCCC1; Fc1ccc(cc1)c2c3COCCc3nc(N4CCCCC4)
    c2c5[nH]nnn5; c1cc(ccc1c2c3c(nc(c2c4[nH]
    nnn4)N5CCCCC5)CCOC3)F    		 (3M)-4-(4-fluorophenyl)-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine
    40074
    VS7
    CHEMBL1788285
    ZINC000000404451    		 1 C11 H14 N2 InChI=1S/C11H14N2/c1-8(12
    )6-9-7-13-11-5-3-2-4-10(9
    )11/h2-5,7-8,13H,6,12H2,1
    H3/t8-/m1/s1;
    QSQQQURBVYWZKJ-MRVPVSSYSA-N    		 CC(N)Cc1c[NH]c2ccccc21; C[C@H](Cc1c[nH]c
    2c1cccc2)N; C[CH](N)Cc1c[nH]c2ccccc12; C
    [C@@H](N)Cc1c[nH]c2ccccc12; CC(Cc1c[nH]c
    2c1cccc2)N    		 (2R)-1-(1H-indol-3-yl)propan-2-amine
    40075
    VS8
    CHEMBL3318922
    ZINC000222801054    		 4 C24 H25 N5 InChI=1S/C24H25N5/c25-24-
    28-22(26-18-14-8-3-9-15-1
    8)20-19(16-10-4-1-5-11-16
    )21(27-23(20)29-24)17-12-
    6-2-7-13-17/h1-2,4-7,10-1
    3,18H,3,8-9,14-15H2,(H4,2
    5,26,27,28,29);
    FPNOXHURARDDEA-UHFFFAOYSA-N    		 n1c4c(c(nc1N)NC2CCCCC2)c(c(c3ccccc3)n4)c
    5ccccc5; Nc1nc(NC2CCCCC2)c3c([nH]c(c4ccc
    cc4)c3c5ccccc5)n1; c1ccc(cc1)c2c3c([nH]c
    2c4ccccc4)nc(nc3NC5CCCCC5)N    		 N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    40076
    VS9    		 2 C18 H25 N O3 S InChI=1S/C18H25NO3S/c1-18
    -9-2-3-17(18)16-6-4-12-11
    -13(22-23(19,20)21)5-7-14
    (12)15(16)8-10-18/h5,7,11
    ,15-17H,2-4,6,8-10H2,1H3,
    (H2,19,20,21)/t15-,16-,17
    +,18+/m1/s1;
    HNLBHJBMLWFWSC-BDXSIMOUSA-N    		 C[C@@]12CCC[C@H]1[C@@H]3CCc4cc(ccc4[C@H]
    3CC2)OS(=O)(=O)N; CC12CCCC1C3CCc4cc(ccc4
    C3CC2)OS(=O)(=O)N; C[C]12CCC[CH]1[CH]3CC
    c4cc(O[S](N)(=O)=O)ccc4[CH]3CC2; C[C@@]1
    2CCC[C@H]1[C@@H]3CCc4cc(O[S](N)(=O)=O)cc
    c4[C@H]3CC2    		 [(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
    40077
    VSA
    ZINC000095920873    		 2 C24 H24 N6 O InChI=1S/C24H24N6O/c25-22
    -21-20(14-30(19-8-4-5-9-1
    9)23(21)27-15-26-22)16-10
    -12-18(13-11-16)29-24(31)
    28-17-6-2-1-3-7-17/h1-3,6
    -7,10-15,19H,4-5,8-9H2,(H
    2,25,26,27)(H2,28,29,31);
    WFPSCBQARGWGBI-UHFFFAOYSA-N    		 Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c
    12)C5CCCC5; c1ccc(cc1)NC(=O)Nc2ccc(cc2)c
    3cn(c4c3c(ncn4)N)C5CCCC5; O=C(Nc1ccccc1)
    Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5    		 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea
    40078
    VSB
    CHEMBL47203
    ZINC000100377362    		 2 C29 H34 N6 O InChI=1S/C29H34N6O/c1-33-
    15-17-34(18-16-33)22-9-11
    -23(12-10-22)35-19-26(27-
    28(30)31-20-32-29(27)35)2
    1-7-13-25(14-8-21)36-24-5
    -3-2-4-6-24/h2-8,13-14,19
    -20,22-23H,9-12,15-18H2,1
    H3,(H2,30,31,32)/t22-,23+;
    FDVSOQRNTAPCHB-ZRZAMGCNSA-N    		 CN1CCN(CC1)C2CCC(CC2)n3cc(c4c3ncnc4N)c5c
    cc(cc5)Oc6ccccc6; O(c1ccccc1)c2ccc(cc2)c
    4c3c(ncnc3n(c4)C6CCC(N5CCN(CC5)C)CC6)N;
    CN1CCN(CC1)[CH]2CC[CH](CC2)n3cc(c4ccc(Oc
    5ccccc5)cc4)c6c(N)ncnc36; CN1CCN(CC1)[C@
    @H]2CC[C@@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc
    4)c6c(N)ncnc36    		 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    40079
    VSC
    DB04502
    ZINC000014881251    		 1 C34 H36 N2 O6 S InChI=1S/C34H36N2O6S/c37-
    33(32(25-28-15-7-2-8-16-2
    8)36-34(38)41-26-29-17-9-
    3-10-18-29)35-30(22-21-27
    -13-5-1-6-14-27)23-24-43(
    39,40)42-31-19-11-4-12-20
    -31/h1-20,30,32H,21-26H2,
    (H,35,37)(H,36,38)/t30-,3
    2-/m0/s1;
    SUGQHICXCRBQOI-CDZUIXILSA-N    		 c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)NC(=O
    )C(Cc3ccccc3)NC(=O)OCc4ccccc4; c1ccc(cc1
    )CC[C@@H](CCS(=O)(=O)Oc2ccccc2)NC(=O)[C@
    H](Cc3ccccc3)NC(=O)OCc4ccccc4; O=C(N[C@@
    H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[
    S](=O)(=O)Oc3ccccc3)OCc4ccccc4; O=C(N[CH
    ](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](
    =O)(=O)Oc3ccccc3)OCc4ccccc4; O=S(=O)(Oc1
    ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3c
    cccc3)CCc4ccccc4    		 N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER;
    WRR-204
    40080
    VSD
    ZINC000056870932    		 2 C18 H37 N O2 InChI=1S/C18H37NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-18(21)17(19)16-20/h
    17,20H,2-16,19H2,1H3/t17-
    /m0/s1;
    KBUNOSOGGAARKZ-KRWDZBQOSA-N    		 CCCCCCCCCCCCCCCC(=O)[C@H](CO)N; CCCCCCCC
    CCCCCCCC(=O)[CH](N)CO; CCCCCCCCCCCCCCCC(
    =O)C(CO)N; CCCCCCCCCCCCCCCC(=O)[C@@H](N)
    CO; C(C(C(N)CO)=O)CCCCCCCCCCCCCC    		 3-Dehydrosphinganine;
    (2S,6E)-2-amino-1-hydroxyoctadec-6-en-3-one
    40081
    VSE
    CHEMBL45177
    ZINC000100798339    		 8 C29 H34 N6 O InChI=1S/C29H34N6O/c1-33-
    15-17-34(18-16-33)22-9-11
    -23(12-10-22)35-19-26(27-
    28(30)31-20-32-29(27)35)2
    1-7-13-25(14-8-21)36-24-5
    -3-2-4-6-24/h2-8,13-14,19
    -20,22-23H,9-12,15-18H2,1
    H3,(H2,30,31,32)/t22-,23-;
    FDVSOQRNTAPCHB-YHBQERECSA-N    		 CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3cc(c4ccc
    (Oc5ccccc5)cc4)c6c(N)ncnc36; CN1CCN(CC1)
    C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)Oc6c
    cccc6; O(c1ccccc1)c2ccc(cc2)c4c3c(ncnc3n
    (c4)C6CCC(N5CCN(CC5)C)CC6)N; CN1CCN(CC1)
    [CH]2CC[CH](CC2)n3cc(c4ccc(Oc5ccccc5)cc4
    )c6c(N)ncnc36    		 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    40082
    VSF
    CHEMBL296103
    ZINC000008582026    		 2 C23 H22 N4 O2 InChI=1S/C23H22N4O2/c24-2
    2-21-20(14-27(23(21)26-15
    -25-22)17-10-12-28-13-11-
    17)16-6-8-19(9-7-16)29-18
    -4-2-1-3-5-18/h1-9,14-15,
    17H,10-13H2,(H2,24,25,26);
    BCWVVERKADMJGG-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C
    5CCOCC5; O(c1ccccc1)c5ccc(c2cn(c3ncnc(N)
    c23)C4CCOCC4)cc5; Nc1ncnc2n(cc(c3ccc(Oc4
    ccccc4)cc3)c12)C5CCOCC5    		 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    40083
    VSG
    ZINC000095921416    		 2 C24 H25 N5 O InChI=1S/C24H25N5O/c1-28-
    13-11-18(12-14-28)29-15-2
    1(22-23(25)26-16-27-24(22
    )29)17-7-9-20(10-8-17)30-
    19-5-3-2-4-6-19/h2-10,15-
    16,18H,11-14H2,1H3,(H2,25
    ,26,27);
    BECDNGLTIXKWON-UHFFFAOYSA-N    		 O(c1ccccc1)c2ccc(cc2)c4cn(c3ncnc(N)c34)C
    5CCN(C)CC5; CN1CCC(CC1)n2cc(c3c2ncnc3N)c
    4ccc(cc4)Oc5ccccc5; CN1CCC(CC1)n2cc(c3cc
    c(Oc4ccccc4)cc3)c5c(N)ncnc25    		 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    40084
    VSH
    CHEMBL1241481
    ZINC000008581989    		 2 C20 H26 N6 O3 InChI=1S/C20H26N6O3/c1-11
    (2)26-18-15(17(21)22-10-2
    3-18)16(25-26)12-7-8-13(1
    4(9-12)28-6)24-19(27)29-2
    0(3,4)5/h7-11H,1-6H3,(H,2
    4,27)(H2,21,22,23);
    LVOBTCONHRNJJA-UHFFFAOYSA-N    		 CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C
    )(C)C)c(ncn2)N; COc1cc(ccc1NC(=O)OC(C)(C
    )C)c2nn(C(C)C)c3ncnc(N)c23; O=C(OC(C)(C)
    C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC    		 tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
    40085
    VSI
    CHEMBL5270666
    ZINC000095920504    		 1 C21 H18 Cl2 N6 O2 InChI=1S/C21H18Cl2N6O2/c1
    -12(30)27-20-16(22)6-14(7
    -17(20)23)10-26-21(25)28-
    19(31)11-29-5-4-15-3-2-13
    (9-24)8-18(15)29/h2-8H,10
    -11H2,1H3,(H,27,30)(H3,25
    ,26,28,31);
    QNSBKNRQYCQXMO-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)
    Cn3c2cc(C#N)ccc2cc3; CC(=O)Nc1c(Cl)cc(CN
    C(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl; CC
    (=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2
    cc(cc3)C#N)Cl; [H]/N=C(\NCc1cc(c(c(c1)Cl
    )NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N    		 N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
    40086
    VSK    		 1 C22 H27 N3 O InChI=1S/C22H27N3O/c1-14-
    10-15(2)18(16(3)11-14)8-9
    -24-22(26)20(23)12-17-13-
    25-21-7-5-4-6-19(17)21/h4
    -7,10-11,13,20,25H,8-9,12
    ,23H2,1-3H3,(H,24,26)/t20
    -/m0/s1;
    BQKLGIPTHQLBPK-FQEVSTJZSA-N    		 Cc1cc(c(c(c1)C)CCNC(=O)[C@H](Cc2c[nH]c3c
    2cccc3)N)C; Cc1cc(C)c(CCNC(=O)[C@@H](N)C
    c2c[nH]c3ccccc23)c(C)c1; Cc1cc(C)c(CCNC(
    =O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1; Cc1c
    c(c(c(c1)C)CCNC(=O)C(Cc2c[nH]c3c2cccc3)N
    )C    		 (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide;
    VSK-B24
    40087
    VSL
    ZINC000072209769    		 1 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-13-
    9(12)8-6-4-2-3-5-7(6)10-1
    1-8/h2-5H2,1H3,(H,10,11);
    FCGHXNFPSZTBIQ-UHFFFAOYSA-N    		 COC(=O)c1[nH]nc2CCCCc12; COC(=O)c1c2c(n[
    nH]1)CCCC2; O=C(OC)c1[NH]nc2CCCCc12    		 methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate
    40088
    VSM    		 1 C19 H29 N O4 S InChI=1S/C19H29NO4S/c1-18
    -8-7-17-15(5-3-12-9-13(21
    )10-19(12,17)2)16(18)6-4-
    14(11-18)24-25(20,22)23/h
    12,14,17H,3-11H2,1-2H3,(H
    2,20,22,23)/t12-,14+,17-,
    18+,19-/m1/s1;
    DJFIEPZQLUEUTN-ZOLDJLEQSA-N    		 CC12CCC3C(=C1CCC(C2)OS(=O)(=O)N)CCC4C3(C
    C(=O)C4)C; C[C@@]12CC[C@@H]3C(=C1CC[C@@H
    ](C2)OS(=O)(=O)N)CC[C@H]4[C@]3(CC(=O)C4)
    C; C[C@@]12CC[C@@H]3C(=C1CC[C@@H](C2)O[S
    ](N)(=O)=O)CC[C@@H]4CC(=O)C[C@@]34C; C[C
    ]12CC[CH]3C(=C1CC[CH](C2)O[S](N)(=O)=O)C
    C[CH]4CC(=O)C[C]34C    		 [(3~{S},5~{S},8~{S},13~{R},14~{R})-5,14-dimethyl-16-oxidanylidene-1,2,3,4,6,7,8,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
    40089
    VSN    		 3 C10 H15 N5 O10 P2 S InChI=1S/C10H15N5O10P2S/c
    11-10-13-7-4(8(18)14-10)1
    2-2-15(7)9-6(17)5(16)3(24
    -9)1-23-26(19,20)25-27(21
    ,22)28/h2-3,5-6,9,16-17H,
    1H2,(H,19,20)(H2,21,22,28
    )(H3,11,13,14,18)/t3-,5-,
    6-,9-/m1/s1;
    QJXJXBXFIOTYHB-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O; c1
    nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(
    =O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N; OP(O)(
    =S)OP(=O)(O)OCC1OC(n2cnc3c2N=C(N)NC3=O)C
    (O)C1O; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP
    (=S)(O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C
    (=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)
    =S)[CH](O)[CH]3O    		 5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine
    40090
    VSO
    CHEMBL1236690
    DB04359
    ZINC000004216798    		 1 C2 H4 O3 S InChI=1S/C2H4O3S/c1-2-6(3
    ,4)5/h2H,1H2,(H,3,4,5);
    NLVXSWCKKBEXTG-UHFFFAOYSA-N    		 O[S](=O)(=O)C=C; C=CS(=O)(=O)O; O=S(=O)(
    O)\C=C    		 VINYLSULPHONIC ACID
    40091
    VSP
    CHEMBL3907668
    ZINC000095921263    		 2 C17 H22 N6 O2 S InChI=1S/C17H22N6O2S/c1-4
    -26(24,25)22-13-7-5-6-12(
    8-13)9-14-15-16(18)19-10-
    20-17(15)23(21-14)11(2)3/
    h5-8,10-11,22H,4,9H2,1-3H
    3,(H2,18,19,20);
    CZDNNNYBOADUFI-UHFFFAOYSA-N    		 O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(
    C)C)CC; CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncn
    c3n(n2)C(C)C)N; CC[S](=O)(=O)Nc1cccc(Cc2
    nn(C(C)C)c3ncnc(N)c23)c1    		 N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
    40092
    VSQ
    ZINC000009322539    		 1 C8 H10 N2 O InChI=1S/C8H10N2O/c9-8(11
    )6-10-7-4-2-1-3-5-7/h1-5,
    10H,6H2,(H2,9,11);
    GXBRYTMUEZNYJT-UHFFFAOYSA-N    		 NC(=O)CNc1ccccc1; c1ccc(cc1)NCC(=O)N N~2~-phenylglycinamide
    40093
    VSR    		 1 C48 H62 N2 O12 InChI=1S/C48H62N2O12/c1-8
    -10-11-12-18-24-38(53)59-
    42-40-39(31(4)41(42)60-44
    (54)30(3)9-2)43-48(57,47(
    7,56)45(55)61-43)36(29-46
    (40,6)62-32(5)51)58-37(52
    )23-19-13-15-20-33-25-27-
    35(28-26-33)50-49-34-21-1
    6-14-17-22-34/h9,14,16-17
    ,21-22,25-28,36,40-43,56-
    57H,8,10-13,15,18-20,23-2
    4,29H2,1-7H3/b30-9-,50-49
    +/t36-,40+,41-,42-,43-,46
    -,47+,48+/m0/s1;
    DZFGRNCYNKCTIQ-YTQZFJLWSA-N    		 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C
    /C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O
    )[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)C
    CCCCc4ccc(cc4)N=Nc5ccccc5)C; CCCCCCCC(=O
    )O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)
    /C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)O
    C(=O)CCCCCc4ccc(cc4)/N=N/c5ccccc5)([C@](
    C(=O)O3)(C)O)O; CCCCCCCC(=O)O[CH]1[CH](O
    C(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C
    ]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)C
    CCCCc4ccc(cc4)N=Nc5ccccc5)C; CCCCCCCC(=O
    )OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C
    )OC(=O)C)OC(=O)CCCCCc4ccc(cc4)N=Nc5ccccc
    5)(C(C(=O)O3)(C)O)O    		 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[6-[4-[(E)-phenyldiazenyl]phenyl]hexanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;
    photoswitch-thapsigargin derivative AzTG-6
    40094
    VST    		 1 C10 H10 F N O3 S InChI=1S/C10H10FNO3S/c1-1
    5-12-9-4-5-16(13,14)10-3-
    2-7(11)6-8(9)10/h2-3,6H,4
    -5H2,1H3/b12-9-;
    DVTCQRPNMVTBIK-XFXZXTDPSA-N    		 CON=C1CC[S](=O)(=O)c2ccc(F)cc12; CON=C1C
    CS(=O)(=O)c2c1cc(cc2)F; CO/N=C\1/CCS(=O)
    (=O)c2c1cc(cc2)F; Fc1ccc2c(c1)C(/CCS2(=O
    )=O)=N\OC; CO\N=C/1CC[S](=O)(=O)c2ccc(F)
    cc/12    		 (4Z)-6-fluoro-4-(methoxyimino)-3,4-dihydro-1-benzothiopyran-1,1(2H)-dione
    40095
    VSU    		 1 C24 H30 N3 O13 V3 InChI=1S/3C8H11NO2.H2O.6O
    .3V/c3*1-3-6-8(11)7(10)4-
    5-9(6)2;;;;;;;;;;/h3*4-5,
    11H,3H2,1-2H3;1H2;;;;;;;;
    ;/q;;;;;;;;;;2*+5;+6/p-3;
    LBUGGDQMXYMIIZ-UHFFFAOYSA-K    		 O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(
    =O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7
    C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C; CC
    C1=C2C(=[O-][V+5]3(=O)(O2)O[V+5]45(=O)([
    O-]C6=C([N+](C=CC6=O4[V+5]7(=O)(O3)(O5)[
    O-]=C8C=CN(C(=C8O7)CC)C)C)CC)[O])C=CN1C    		 tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7
    40096
    VSV
    CHEMBL1236691
    ZINC000058655684    		 1 C23 H21 N3 O7 S InChI=1S/C23H21N3O7S/c27-
    19(28)9-8-17(22(31)32)25-
    20(29)15-3-1-2-14(10-15)1
    2-24-16-6-4-13(5-7-16)11-
    18-21(30)26-23(33)34-18/h
    1-7,10-11,17,24H,8-9,12H2
    ,(H,25,29)(H,27,28)(H,31,
    32)(H,26,30,33)/b18-11-/t
    17-/m1/s1;
    YITBSJALJWUAQA-LVSMMTLPSA-N    		 c1cc(cc(c1)C(=O)N[C@H](CCC(=O)O)C(=O)O)C
    Nc2ccc(cc2)\C=C/3\C(=O)NC(=O)S3; c1cc(cc
    (c1)C(=O)NC(CCC(=O)O)C(=O)O)CNc2ccc(cc2)
    C=C3C(=O)NC(=O)S3; OC(=O)CC[C@@H](NC(=O)
    c1cccc(CNc2ccc(cc2)\C=C3/SC(=O)NC3=O)c1)
    C(O)=O; O=C1C(\SC(=O)N1)=C\c3ccc(NCc2cc(
    C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3; OC(=O)
    CC[CH](NC(=O)c1cccc(CNc2ccc(cc2)C=C3SC(=
    O)NC3=O)c1)C(O)=O    		 N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID
    40097
    VSX
    ZINC000022141924    		 3 C8 H9 Cl N2 O InChI=1S/C8H9ClN2O/c1-5(1
    2)11-8-4-6(9)2-3-7(8)10/h
    2-4H,10H2,1H3,(H,11,12);
    IYTMUKDCYMGZDQ-UHFFFAOYSA-N    		 Nc1ccc(Cl)cc1NC(C)=O; CC(=O)Nc1cc(Cl)ccc
    1N; CC(=O)Nc1cc(ccc1N)Cl    		 N-(2-amino-5-chlorophenyl)acetamide
    40098
    VSY
    CHEMBL5273263    		 2 C16 H16 N6 O InChI=1S/C16H16N6O/c1-3-1
    6(2,23)6-4-12-8-13-11(9-1
    9-12)10-20-22(13)14-5-7-1
    8-15(17)21-14/h5,7-10,23H
    ,3H2,1-2H3,(H2,17,18,21)/
    t16-/m0/s1;
    WZLQQYUWMGFXDE-INIZCTEOSA-N    		 CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N
    )O; CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N
    )O; CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(
    N)n3; Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn
    2)n3; CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3cc
    nc(N)n3    		 (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
    40099
    VSZ    		 76 C18 H32 N2 O6 InChI=1S/C18H32N2O6/c1-7-
    11(6)14(18(25)26)20-16(23
    )13(10(4)5)19-17(24)15(22
    )12(8-21)9(2)3/h8-15,22H,
    7H2,1-6H3,(H,19,24)(H,20,
    23)(H,25,26)/t11-,12-,13-
    ,14-,15+/m0/s1;
    NPCIMWWVLQVJPA-YYFQZIEXSA-N    		 CCC(C)C(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C
    =O)C(C)C)O; CC[CH](C)[CH](NC(=O)[CH](NC(
    =O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O; C
    C[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C
    )NC(=O)[C@@H]([C@@H](C=O)C(C)C)O; CC[C@H
    ](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@
    @H](C=O)C(C)C)C(C)C)C(O)=O    		 Cystargolide A (bound);
    (2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid
    40100
    VT0
    CHEMBL2347859
    ZINC000095605320    		 1 C13 H13 N3 O6 P2 S InChI=1S/C13H13N3O6P2S/c1
    7-23(18,19)13(24(20,21)22
    )16-11-9-6-7-25-12(9)15-1
    0(14-11)8-4-2-1-3-5-8/h1-
    7,13H,(H,14,15,16)(H2,17,
    18,19)(H2,20,21,22);
    OVNNLIKSDUSVRR-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P(
    =O)(O)O; O[P](O)(=O)C(Nc1nc(nc2sccc12)c3
    ccccc3)[P](O)(O)=O; O=P(O)(O)C(P(=O)(O)O
    )Nc1nc(nc2c1ccs2)c3ccccc3    		 {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
    40101
    VT1
    CHEMBL3311228
    DB13055
    ZINC000167574450    		 10 C23 H16 F7 N5 O2 InChI=1S/C23H16F7N5O2/c24
    -16-4-7-18(19(25)9-16)21(
    36,11-35-13-32-33-34-35)2
    3(29,30)20-8-3-15(10-31-2
    0)14-1-5-17(6-2-14)37-12-
    22(26,27)28/h1-10,13,36H,
    11-12H2/t21-/m0/s1;
    IDUYJRXRDSPPRC-NRFANRHFSA-N    		 O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3c
    cc(cn3)c4ccc(OCC(F)(F)F)cc4; c1cc(ccc1c2
    ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F)
    F)OCC(F)(F)F; O[C](Cn1cnnn1)(c2ccc(F)cc2
    F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4;
    c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4c
    cc(cc4F)F)O)(F)F)OCC(F)(F)F; FC(F)(F)COc
    1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)c
    c3F)Cn4nnnc4    		 (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol
    40102
    VT2    		 1 C31 H22 F4 N6 O2 InChI=1S/C31H22F4N6O2/c32
    -25-10-13-27(28(33)15-25)
    30(42,19-41-20-38-39-40-4
    1)31(34,35)29-14-9-23(17-
    37-29)4-1-21-7-11-26(12-8
    -21)43-18-24-5-2-22(16-36
    )3-6-24/h1-15,17,20,42H,1
    8-19H2/t30-/m0/s1;
    CHNOUXLXTKTWQU-PMERELPUSA-N    		 O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc
    (C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3; O[C@@
    ](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C
    =C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3; c1cc(c
    cc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4
    )(c5ccc(cc5F)F)O)(F)F)C#N; c1cc(ccc1COc2
    ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5
    ccc(cc5F)F)O)(F)F)C#N    		 (R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
    40103
    VT3
    CHEMBL3827272
    ZINC000045817619    		 2 C15 H12 N2 O2 InChI=1S/C15H12N2O2/c1-9-
    5-7-10(8-6-9)14-16-13-11(
    15(19)17-14)3-2-4-12(13)1
    8/h2-8,18H,1H3,(H,16,17,1
    9);
    MCCQXQRJNJXHRG-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=Nc3c(cccc3O)C(=O)N2; Cc1cc
    c(cc1)C2=Nc3c(O)cccc3C(=O)N2    		 8-HYDROXY-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
    40104
    VT4
    ZINC000098209540    		 2 C19 H25 N O2 InChI=1S/C19H25NO2/c1-4-5
    -6-7-11-16-13-17(21)19(14
    -20(16)3)22-18-12-9-8-10-
    15(18)2/h8-10,12-14H,4-7,
    11H2,1-3H3;
    UMFLEDWOPZCDDL-UHFFFAOYSA-N    		 O=C2C=C(N(C=C2Oc1ccccc1C)C)CCCCCC; CCCCC
    CC1=CC(=O)C(=CN1C)Oc2ccccc2C    		 2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one
    40105
    VT5
    CHEMBL4519152
    ZINC000003952070    		 1 C18 H19 Cl F N O3 InChI=1S/C18H19ClFNO3/c1-
    10(22)15-16(11-5-3-2-4-6-
    11)21(18(24)17(15)23)14-8
    -7-12(19)9-13(14)20/h7-9,
    11,16,23H,2-6H2,1H3/t16-/
    m1/s1;
    VQNLJXWZGVRLBA-MRXNPFEDSA-N    		 CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3cc
    c(Cl)cc3F; CC(=O)C1=C(C(=O)N(C1C2CCCCC2)
    c3ccc(cc3F)Cl)O; CC(=O)C1=C(C(=O)N([C@@H
    ]1C2CCCCC2)c3ccc(cc3F)Cl)O; CC(=O)C1=C(O
    )C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F    		 (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one
    40106
    VT6    		 1 C11 H17 Cl F N2 O13 P3 InChI=1S/C11H17ClFN2O13P3
    /c1-5-3-15(10(18)14-9(5)1
    7)8-2-6(16)7(27-8)4-26-31
    (24,25)28-30(22,23)11(12,
    13)29(19,20)21/h3,6-8,16H
    ,2,4H2,1H3,(H,22,23)(H,24
    ,25)(H,14,17,18)(H2,19,20
    ,21)/t6-,7+,8+,11+/m0/s1;
    WBEGMIDCSWALNY-PRKAOEEVSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP
    (=O)(C(F)(P(=O)(O)O)Cl)O)O; CC1=CN([CH]2
    C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[C](
    F)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O
    )(O)OP(=O)([C@](F)(P(=O)(O)O)Cl)O)O; CC1
    =CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[
    P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2)C(=O
    )NC1=O; O=C1C(C)=CN(C(N1)=O)C2OC(C(C2)O)
    COP(=O)(O)OP(O)(C(Cl)(P(O)(O)=O)F)=O    		 5'-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
    40107
    VT7    		 1 C11 H17 F2 N2 O13 P3 InChI=1S/C11H17F2N2O13P3/
    c1-5-3-15(10(18)14-9(5)17
    )8-2-6(16)7(27-8)4-26-31(
    24,25)28-30(22,23)11(12,1
    3)29(19,20)21/h3,6-8,16H,
    2,4H2,1H3,(H,22,23)(H,24,
    25)(H,14,17,18)(H2,19,20,
    21)/t6-,7+,8+/m0/s1;
    PZJVGXNXDJKXPK-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP
    (=O)(C(F)(F)P(=O)(O)O)O)O; CC1=CN([CH]2C
    [CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(F)(
    F)[P](O)(O)=O)O2)C(=O)NC1=O; O=C1C(C)=CN
    (C(N1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(F
    )(P(O)(O)=O)F)=O; CC1=CN(C(=O)NC1=O)[C@H
    ]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)
    (F)P(=O)(O)O)O)O; CC1=CN([C@H]2C[C@H](O)
    [C@@H](CO[P](O)(=O)O[P](O)(=O)C(F)(F)[P]
    (O)(O)=O)O2)C(=O)NC1=O    		 5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
    40108
    VT8    		 1 C11 H17 Cl2 N2 O13 P3 InChI=1S/C11H17Cl2N2O13P3
    /c1-5-3-15(10(18)14-9(5)1
    7)8-2-6(16)7(27-8)4-26-31
    (24,25)28-30(22,23)11(12,
    13)29(19,20)21/h3,6-8,16H
    ,2,4H2,1H3,(H,22,23)(H,24
    ,25)(H,14,17,18)(H2,19,20
    ,21)/t6-,7+,8+/m0/s1;
    SHEBHODIZXGBLE-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
    ; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)
    OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O; N1(C=C(C(
    NC1=O)=O)C)C2OC(C(C2)O)COP(=O)(O)OP(O)(C
    (P(O)(O)=O)(Cl)Cl)=O; CC1=CN([CH]2C[CH](
    O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[
    P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN([C@H]2C
    [C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(
    Cl)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O    		 5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
    40109
    VTA    		 1 C20 H15 F2 N3 O InChI=1S/C20H15F2N3O/c1-1
    1-6-18(25-24-11)16-7-12(1
    0-23)2-5-19(16)26-20-9-15
    (20)14-4-3-13(21)8-17(14)
    22/h2-8,15,20H,9H2,1H3,(H
    ,24,25)/t15-,20-/m1/s1;
    QPKQDLGTZJBNKZ-FOIQADDNSA-N    		 Cc1cc(n[nH]1)c2cc(ccc2O[C@@H]3C[C@@H]3c4
    ccc(cc4F)F)C#N; c4(c1cc(C#N)ccc1OC2CC2c3
    ccc(cc3F)F)cc(C)nn4; Cc1[nH]nc(c1)c2cc(c
    cc2O[CH]3C[CH]3c4ccc(F)cc4F)C#N; Cc1[nH]
    nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)c
    c4F)C#N; Cc1cc(n[nH]1)c2cc(ccc2OC3CC3c4c
    cc(cc4F)F)C#N    		 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
    40110
    VTB
    ZINC000015273183    		 1 C7 H15 O10 P InChI=1S/C7H15O10P/c8-2-7
    (12)6(11)5(10)4(9)3(17-7)
    1-16-18(13,14)15/h3-6,8-1
    2H,1-2H2,(H2,13,14,15)/t3
    -,4+,5+,6-,7+/m0/s1;
    CBIDVWSRUUODHL-CXNFULCWSA-N    		 OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    (O)[CH]1O; C(C1C(C(C(C(O1)(CO)O)O)O)O)OP
    (=O)(O)O; OC[C@@]1(O)O[C@@H](CO[P](O)(O)
    =O)[C@@H](O)[C@@H](O)[C@@H]1O; C([C@H]1[
    C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)OP
    (=O)(O)O    		 7-O-phosphono-alpha-L-galacto-hept-2-ulopyranose;
    [(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate;
    7-O-phosphono-alpha-L-galacto-hept-2-ulose;
    7-O-phosphono-L-galacto-hept-2-ulose;
    7-O-phosphono-galacto-hept-2-ulose
    40111
    VTC
    ZINC000000105880    		 3 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-11(
    2)9(12)13-8-5-3-4-7(10)6-
    8/h3-6H,10H2,1-2H3;
    LKEQZFMJKLCAEA-UHFFFAOYSA-N    		 CN(C)C(=O)Oc1cccc(N)c1; CN(C)C(=O)Oc1ccc
    c(c1)N; O=C(Oc1cccc(N)c1)N(C)C    		 3-aminophenyl dimethylcarbamate
    40112
    VTD    		 1 C10 H9 Cl N2 InChI=1S/C10H9ClN2/c1-7-5
    -10(13-12-7)8-3-2-4-9(11)
    6-8/h2-6H,1H3,(H,12,13);
    KOMMMAVILXYEJR-UHFFFAOYSA-N    		 Cc1[nH]nc(c1)c2cccc(Cl)c2; Cc1cc(n[nH]1)
    c2cccc(c2)Cl; c1(cc(C)nn1)c2cc(ccc2)Cl    		 3-(3-chlorophenyl)-5-methyl-1H-pyrazole
    40113
    VTE    		 0 C22 H22 N2 O6 InChI=1S/C22H22N2O6/c25-1
    6-10-15(11-17(26)21(16)28
    )20(27)19-12-14-9-13(3-4-
    18(14)30-19)22(29)23-5-8-
    24-6-1-2-7-24/h3-4,9-12,2
    5-26,28H,1-2,5-8H2,(H,23,
    29);
    FQUBMOYVKLVEKR-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c
    c(c(c(c4)O)O)O; Oc1cc(cc(O)c1O)C(=O)c2oc
    3ccc(cc3c2)C(=O)NCCN4CCCC4    		 ~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide
    40114
    VTF    		 1 C25 H27 N7 O5 S2 InChI=1S/C25H27N7O5S2/c1-
    18-16-20(17-26)29-25(27-1
    8)31-12-14-32(15-13-31)39
    (36,37)21-10-8-19(9-11-21
    )28-24(33)22-6-4-5-7-23(2
    2)30(2)38(3,34)35/h4-11,1
    6H,12-15H2,1-3H3,(H,28,33
    );
    GYNDUARBATVDGK-UHFFFAOYSA-N    		 CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3
    CCN(CC3)c4nc(C)cc(n4)C#N)[S](C)(=O)=O; C
    c1cc(nc(n1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)
    NC(=O)c4ccccc4N(C)S(=O)(=O)C)C#N    		 ~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
    40115
    VTG
    CHEMBL90100
    ZINC000000896402    		 4 C8 H10 O InChI=1S/C8H10O/c1-7-2-4-
    8(6-9)5-3-7/h2-5,9H,6H2,1
    H3;
    KMTDMTZBNYGUNX-UHFFFAOYSA-N    		 c1(ccc(cc1)C)CO; Cc1ccc(CO)cc1; Cc1ccc(c
    c1)CO    		 (4-methylphenyl)methanol;
    4-methylbenzyl alcohol
    40116
    VTH
    ZINC000001744435    		 1 C8 H6 N2 O3 InChI=1S/C8H6N2O3/c1-13-7
    -3-2-6(5-9)8(4-7)10(11)12
    /h2-4H,1H3;
    UUYPUFCWSUBTFP-UHFFFAOYSA-N    		 COc1ccc(C#N)c(c1)[N](=O)=O; COc1ccc(c(c1
    )N(=O)=O)C#N; COc1ccc(C#N)c(c1)N(=O)=O    		 4-methoxy-2-nitrobenzonitrile
    40117
    VTI
    ZINC000095920505    		 1 C20 H19 Cl2 N5 O2 InChI=1S/C20H19Cl2N5O2/c1
    -12(28)25-19-15(21)8-13(9
    -16(19)22)10-24-20(23)26-
    18(29)11-27-7-6-14-4-2-3-
    5-17(14)27/h2-9H,10-11H2,
    1H3,(H,25,28)(H3,23,24,26
    ,29);
    PTYGSLKLIDGJBA-UHFFFAOYSA-N    		 CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3
    c2cccc3)Cl; Clc1cc(cc(Cl)c1NC(=O)C)CNC(=
    [N@H])NC(=O)Cn3c2ccccc2cc3; [H]/N=C(\NCc
    1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c
    2cccc3; CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn
    2ccc3ccccc23)cc1Cl    		 N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide
    40118
    VTJ    		 17 C29 H30 N2 O3 S InChI=1S/C29H30N2O3S/c1-3
    5(33,34)26-12-6-11-25-27(
    26)23-10-5-7-21-14-13-20(
    17-24(21)28(23)30-25)18-3
    1-16-15-29(32,19-31)22-8-
    3-2-4-9-22/h2-4,6,8-9,11-
    14,17,30,32H,5,7,10,15-16
    ,18-19H2,1H3/t29-/m1/s1;
    DQCBLCPTXXGKPW-GDLZYMKVSA-N    		 CS(=O)(=O)c1cccc2c1c3c([nH]2)-c4cc(ccc4C
    CC3)CN5CCC(C5)(c6ccccc6)O; C[S](=O)(=O)c
    1cccc2[nH]c3c(CCCc4ccc(CN5CC[C](O)(C5)c6
    ccccc6)cc34)c12; CS(=O)(=O)c1cccc2c1c3c(
    [nH]2)-c4cc(ccc4CCC3)CN5CC[C@@](C5)(c6cc
    ccc6)O; C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4
    ccc(CN5CC[C@@](O)(C5)c6ccccc6)cc34)c12    		 compound
    40119
    VTK    		 1 C20 H25 N3 O5 S2 InChI=1S/C20H25N3O5S2/c1-
    22(29(2,25)26)19-9-5-4-8-
    18(19)20(24)21-16-10-12-1
    7(13-11-16)30(27,28)23-14
    -6-3-7-15-23/h4-5,8-13H,3
    ,6-7,14-15H2,1-2H3,(H,21,
    24);
    WMMQKHOYQUOGHM-UHFFFAOYSA-N    		 CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3
    CCCCC3)[S](C)(=O)=O; CN(c1ccccc1C(=O)Nc2
    ccc(cc2)S(=O)(=O)N3CCCCC3)S(=O)(=O)C    		 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide
    40120
    VTL
    CHEMBL3747068
    ZINC000000388293    		 2 C9 H12 O3 InChI=1S/C9H12O3/c1-12-9-
    6-7(4-5-10)2-3-8(9)11/h2-
    3,6,10-11H,4-5H2,1H3;
    XHUBSJRBOQIZNI-UHFFFAOYSA-N    		 COc1cc(ccc1O)CCO; COc1cc(CCO)ccc1O; Oc1c
    cc(cc1OC)CCO    		 4-(2-hydroxyethyl)-2-methoxyphenol
    40121
    VTM    		 2 C22 H25 F3 N5 O3 P S InChI=1S/C22H25F3N5O3PS/c
    1-34(31,32)33-12-13-3-4-1
    9(35-2)18(5-13)28-21-16(7
    -26)17(22(23,24)25)6-20(2
    9-21)30-10-14-8-27-9-15(1
    4)11-30/h3-6,14-15,27H,8-
    12H2,1-2H3,(H,28,29)(H,31
    ,32)/t14-,15+;
    NSLCTDAHCNFOEO-GASCZTMLSA-N    		 CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3CC4
    CNCC4C3)C(F)(F)F)C#N)SC; CSc1ccc(CO[P](C
    )(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@
    @H]4CNC[C@@H]4C3; CP(=O)(O)OCc1ccc(c(c1)
    Nc2c(c(cc(n2)N3C[C@H]4CNC[C@H]4C3)C(F)(F
    )F)C#N)SC; CSc1ccc(CO[P](C)(O)=O)cc1Nc2n
    c(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3    		 [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid
    40122
    VTN    		 1 C18 H14 Cl2 N2 O2 InChI=1S/C18H14Cl2N2O2/c1
    -2-18(23)22-6-5-12-3-4-16
    (20)17(9-12)24-15-8-13(11
    -21)7-14(19)10-15/h2-4,7-
    10H,1,5-6H2,(H,22,23);
    NTQXELUQORLKIR-UHFFFAOYSA-N    		 Clc1cc(Oc2cc(CCNC(=O)C=C)ccc2Cl)cc(c1)C#
    N; Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(=O
    )C=C; C=CC(=O)NCCc1ccc(c(c1)Oc2cc(cc(c2)
    Cl)C#N)Cl    		 N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}prop-2-enamide
    40123
    VTO
    ZINC000019735565    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-2-1
    2-8(11)6-3-4-10-7(9)5-6/h
    3-5H,2H2,1H3,(H2,9,10);
    XVBZFXZNJAFCHL-UHFFFAOYSA-N    		 Nc1cc(ccn1)C(=O)OCC; CCOC(=O)c1ccnc(c1)N
    ; CCOC(=O)c1ccnc(N)c1    		 ethyl 2-aminopyridine-4-carboxylate
    40124
    VTP
    ZINC000062227961    		 1 C40 H68 O7 P2 InChI=1S/C40H68O7P2/c1-33
    (2)17-10-18-34(3)19-11-20
    -35(4)21-12-22-36(5)23-13
    -24-37(6)25-14-26-38(7)27
    -15-28-39(8)29-16-30-40(9
    )31-32-46-49(44,45)47-48(
    41,42)43/h17,19,21,23,25,
    27,29,31H,10-16,18,20,22,
    24,26,28,30,32H2,1-9H3,(H
    ,44,45)(H2,41,42,43)/b34-
    19+,35-21+,36-23-,37-25-,
    38-27-,39-29-,40-31-;
    IKKLDISSULFFQO-MXWMMQQISA-N    		 CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(\C)=C/CCC
    (\C)=C/CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CO[
    P](O)(=O)O[P](O)(O)=O; CC(=CCCC(=CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)
    OP(=O)(O)O)C)C)C)C)C)C)C)C; CC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O; CC(
    =CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=
    C\CC/C(=C\CC/C(=C\CO[P@@](=O)(O)OP(=O)(O
    )O)/C)/C)/C)/C)/C)/C)/C)C; O=P(O)(O)OP(=
    O)(OC/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)C)O    		 (2Z,6Z,10Z,14Z,18Z,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate
    40125
    VTQ
    CHEMBL1223852
    DB14094
    ZINC000008214693    		 8 C29 H50 O3 InChI=1S/C29H50O3/c1-20(2
    )12-9-13-21(3)14-10-15-22
    (4)16-11-18-29(8,32)19-17
    -26-25(7)27(30)23(5)24(6)
    28(26)31/h20-22,32H,9-19H
    2,1-8H3/t21-,22-,29-/m1/s
    1;
    LTVDFSLWFKLJDQ-IEOSBIPESA-N    		 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)
    (O)CCC1=C(C)C(=O)C(=C(C)C1=O)C; O=C1C(=C
    (C(=O)C(=C1CCC(O)(C)CCCC(C)CCCC(C)CCCC(C
    )C)C)C)C; CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(
    CCCC(C)CCCC(C)CCCC(C)C)O)C; CC(C)CCC[CH]
    (C)CCC[CH](C)CCC[C](C)(O)CCC1=C(C)C(=O)C
    (=C(C)C1=O)C; CC1=C(C(=O)C(=C(C1=O)C)CC[
    C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
    )C    		 RRR-ALPHA-TOCOPHERYLQUINONE
    40126
    VTR    		 0 C22 H20 Br2 N2 O6 InChI=1S/C22H20Br2N2O6/c2
    3-16-15(17(24)20(29)21(30
    )19(16)28)18(27)14-10-12-
    9-11(3-4-13(12)32-14)22(3
    1)25-5-8-26-6-1-2-7-26/h3
    -4,9-10,28-30H,1-2,5-8H2,
    (H,25,31);
    IZFDDCJWJDARBQ-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c
    (c(c(c(c4Br)O)O)O)Br; Oc1c(O)c(Br)c(c(Br
    )c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4    		 2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide
    40127
    VTS    		 1 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -3-19(24)23(2)6-7-25-15-4
    -5-17(21)18(11-15)26-16-9
    -13(12-22)8-14(20)10-16/h
    3-5,8-11H,1,6-7H2,2H3;
    MYJVBQAXXKBPNA-UHFFFAOYSA-N    		 Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)OCCN(C)C(=
    O)C=C; CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C
    #N)Cl)C(=O)C=C; CN(CCOc1ccc(Cl)c(Oc2cc(C
    l)cc(c2)C#N)c1)C(=O)C=C    		 N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
    40128
    VTT
    ZINC000002576189    		 3 C6 H8 N2 O S InChI=1S/C6H8N2OS/c1-4-2-
    3-10-5(4)6(9)8-7/h2-3H,7H
    2,1H3,(H,8,9);
    MVROGAXPQMISQI-UHFFFAOYSA-N    		 Cc1ccsc1C(=O)NN; O=C(NN)c1sccc1C 3-methylthiophene-2-carbohydrazide
    40129
    VTU    		 2 C16 H20 N2 O6 V InChI=1S/2C8H11NO2.2O.V/c
    2*1-3-6-8(11)7(10)4-5-9(6
    )2;;;/h2*4-5,11H,3H2,1-2H
    3;;;/q;;;;+4/p-2;
    AZLTYIAFEATFKJ-UHFFFAOYSA-L    		 CCC1=C2C(=[O-][V+4]3(=O)(=O)(O2)[O-]=C4C
    =CN(C(=C4O3)CC)C)C=CN1C; CCC1=C2O[V+4]3(
    =O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2
    C=CN1C    		 bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2;
    2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
    40130
    VTV    		 1 C19 H16 Cl2 N2 O2 InChI=1S/C19H16Cl2N2O2/c1
    -3-19(24)23(2)7-6-13-4-5-
    17(21)18(10-13)25-16-9-14
    (12-22)8-15(20)11-16/h3-5
    ,8-11H,1,6-7H2,2H3;
    PBOUIGVVAWCXLX-UHFFFAOYSA-N    		 Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCN(C)C(=O
    )C=C; CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N
    )c1)C(=O)C=C; CN(CCc1ccc(c(c1)Oc2cc(cc(c
    2)Cl)C#N)Cl)C(=O)C=C    		 N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide
    40131
    VTW
    CHEMBL4089780
    ZINC000000167630    		 3 C10 H7 N O3 InChI=1S/C10H7NO3/c12-10(
    13)9-6-8(11-14-9)7-4-2-1-
    3-5-7/h1-6H,(H,12,13);
    YGTFDJRCCBKLDM-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(on2)C(=O)O; O=C(O)c1cc(no
    1)c1ccccc1; OC(=O)c1onc(c1)c2ccccc2    		 3-phenyl-1,2-oxazole-5-carboxylic acid
    40132
    VTX    		 30 C18 H22 N2 S InChI=1S/C18H22N2S/c1-14-
    7-8-17(15(2)13-14)21-18-6
    -4-3-5-16(18)20-11-9-19-1
    0-12-20/h3-8,13,19H,9-12H
    2,1-2H3;
    YQNWZWMKLDQSAC-UHFFFAOYSA-N    		 Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1; Cc1ccc(
    c(c1)C)Sc2ccccc2N3CCNCC3    		 Vortioxetine;
    1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;
    1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine
    40133
    VTY
    ZINC000014490246    		 2 C5 H6 O3 InChI=1S/C5H6O3/c1-3-2-4(
    6)8-5(3)7/h2,4,6H,1H3/t4-
    /m0/s1;
    HQIZYPQNJWENRT-BYPYZUCNSA-N    		 CC1=C[CH](O)OC1=O; CC1=CC(OC1=O)O; CC1=C
    [C@H](OC1=O)O; CC1=C[C@@H](O)OC1=O    		 (5S)-5-hydroxy-3-methylfuran-2(5H)-one
    40134
    VTZ    		 2 C8 H10 N O6 V InChI=1S/C8H11NO2.4O.V/c1
    -3-6-8(11)7(10)4-5-9(6)2;
    ;;;;/h4-5,11H,3H2,1-2H3;;
    ;;;/q;;3*-1;+4/p-1;
    PNFKDCNTOXLWCD-UHFFFAOYSA-M    		 CCC1=C2C(=[O-][V+4](=O)(O2)([O-])([O-])[
    O-])C=CN1C; CCC1=C2O[V+4]([O-])([O-])([O
    -])(=O)[O-]=C2C=CN1C    		 1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4
    40135
    VU1
    ZINC000000814066    		 0 C13 H17 N O2 InChI=1S/C13H17NO2/c15-13
    (16)12-6-4-11(5-7-12)10-1
    4-8-2-1-3-9-14/h4-7H,1-3,
    8-10H2,(H,15,16);
    RNCCMTVMMFUIKR-UHFFFAOYSA-N    		 OC(=O)c1ccc(CN2CCCCC2)cc1; c1cc(ccc1CN2C
    CCCC2)C(=O)O; C2CCCN(Cc1ccc(C(O)=O)cc1)C
    2    		 4-[(piperidin-1-yl)methyl]benzoic acid
    40136
    VU2    		 11 C15 H16 Cl N O InChI=1S/C15H16ClNO/c16-1
    4-8-6-12(7-9-14)11-18-15(
    10-17)13-4-2-1-3-5-13/h1-
    9,15H,10-11,17H2/t15-/m1/
    s1;
    KFVPLCBTGAXYHI-OAHLLOKOSA-N    		 c1ccc(cc1)[C@@H](CN)OCc2ccc(cc2)Cl; Clc1
    ccc(cc1)COC(c2ccccc2)CN; NC[C@@H](OCc1cc
    c(Cl)cc1)c2ccccc2; NC[CH](OCc1ccc(Cl)cc1
    )c2ccccc2; c1ccc(cc1)C(CN)OCc2ccc(cc2)Cl    		 (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE
    40137
    VU3
    CHEMBL1831032
    ZINC000007078410    		 15 C21 H24 N2 InChI=1S/C21H24N2/c1-2-6-
    17(7-3-1)18-10-13-23(14-1
    1-18)15-12-20-16-19-8-4-5
    -9-21(19)22-20/h1-9,16,18
    ,22H,10-15H2;
    PXWYOBGHDFLUNG-UHFFFAOYSA-N    		 C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3; c1
    ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3; c2
    (cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4    		 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE
    40138
    VU4
    CHEMBL131305
    ZINC000000403992    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c10-6-5
    -7-1-3-8(4-2-7)9(11)12/h1
    -4H,5-6,10H2,(H,11,12);
    MRBFWTDIRYEDBQ-UHFFFAOYSA-N    		 c1cc(ccc1CCN)C(=O)O; NCCc1ccc(cc1)C(O)=O
    ; C(=O)(O)c1ccc(cc1)CCN    		 4-(2-aminoethyl)benzoic acid
    40139
    VU5
    ZINC000019864193    		 1 C8 H16 N2 O2 InChI=1S/C8H16N2O2/c1-9-5
    -7(11)6-10-4-2-3-8(10)12/
    h7,9,11H,2-6H2,1H3/t7-/m0
    /s1;
    ZMESCLLKMGZIBU-ZETCQYMHSA-N    		 CNCC(CN1CCCC1=O)O; CNC[CH](O)CN1CCCC1=O;
    O=C1CCCN1CC(O)CNC; CNC[C@@H](CN1CCCC1=O
    )O; CNC[C@H](O)CN1CCCC1=O    		 1-[(2S)-2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one
    40140
    VU6    		 1 C24 H27 N7 O S InChI=1S/C24H27N7OS/c1-14
    -13-27-10-11-31(14)23-28-
    9-6-17(29-23)20-15-4-2-7-
    24(21(15)32-30-20)8-3-5-1
    8-19(24)16(12-25)22(26)33
    -18/h6,9,14,27H,2-5,7-8,1
    0-11,13,26H2,1H3/t14-,24-
    /m0/s1;
    PVOYBVVIBNPTPJ-BSEYFRJRSA-N    		 C[C@H]1CNCCN1c2nccc(n2)c3noc4c3CCC[C@@]4
    5CCCc6sc(N)c(C#N)c56; CC1CNCCN1c2nccc(n2
    )c3c4c(on3)C5(CCC4)CCCc6c5c(c(s6)N)C#N;
    C[C@H]1CNCCN1c2nccc(n2)c3c4c(on3)[C@@]5(
    CCC4)CCCc6c5c(c(s6)N)C#N; C[CH]1CNCCN1c2
    nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)
    c56    		 (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
    40141
    VU7
    CHEMBL4744558    		 1 C24 H18 F2 N2 O2 InChI=1S/C24H18F2N2O2/c1-
    14-22(24(29)28-30-2)19-13
    -17(25)11-12-21(19)27-23(
    14)16-9-7-15(8-10-16)18-5
    -3-4-6-20(18)26/h3-13H,1-
    2H3,(H,28,29);
    XPBXJYBHOVBFDA-UHFFFAOYSA-N    		 CONC(=O)c1c(C)c(nc2c1cc(cc2)F)c4ccc(c3c(
    cccc3)F)cc4; Cc1c(c2cc(ccc2nc1c3ccc(cc3)
    c4ccccc4F)F)C(=O)NOC; CONC(=O)c1c(C)c(nc
    2ccc(F)cc12)c3ccc(cc3)c4ccccc4F    		 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide
    40142
    VU8    		 1 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -3-19(24)23(2)6-7-25-18-1
    1-14(20)4-5-17(18)26-16-9
    -13(12-22)8-15(21)10-16/h
    3-5,8-11H,1,6-7H2,2H3;
    QOMSOHZGJXVGPQ-UHFFFAOYSA-N    		 CN(CCOc1cc(ccc1Oc2cc(cc(c2)Cl)C#N)Cl)C(=
    O)C=C; Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cc(C#
    N)cc(Cl)c2)cc1; CN(CCOc1cc(Cl)ccc1Oc2cc(
    Cl)cc(c2)C#N)C(=O)C=C    		 N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
    40143
    VU9
    CHEMBL9434
    ZINC000000120271    		 1 C10 H14 N2 InChI=1S/C10H14N2/c1-2-4-
    10(5-3-1)12-8-6-11-7-9-12
    /h1-5,11H,6-9H2;
    YZTJYBJCZXZGCT-UHFFFAOYSA-N    		 c1cc(ccc1)N1CCNCC1; C1CN(CCN1)c2ccccc2;
    c1ccc(cc1)N2CCNCC2    		 1-phenylpiperazine
    40144
    VUA
    CHEMBL4757008    		 1 C18 H24 N4 InChI=1S/C18H24N4/c1-15-9
    -13-22(14-10-15)17-8-12-2
    0-18(21-17)19-11-7-16-5-3
    -2-4-6-16/h2-6,8,12,15H,7
    ,9-11,13-14H2,1H3,(H,19,2
    0,21);
    FAHPWKWHSCNRBO-UHFFFAOYSA-N    		 CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2; n2ccc(
    N1CCC(CC1)C)nc2NCCc3ccccc3; CC1CCN(CC1)c
    2ccnc(n2)NCCc3ccccc3    		 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
    40145
    VUB    		 0 C17 H21 N3 O4 InChI=1S/C17H21N3O4/c1-10
    (2)7-13(18)16-19-14(17(24
    )20(16)9-15(22)23)8-11-3-
    5-12(21)6-4-11/h3-6,10,18
    ,21,24H,7-9H2,1-2H3,(H,22
    ,23)/b18-13-;
    OCWUNMVDAKROFH-AQTBWJFISA-N    		 [H]/N=C(/CC(C)C)\c1nc(c(n1CC(=O)O)O)Cc2c
    cc(cc2)O; CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c
    (O)n1CC(O)=O; CC(C)CC(=N)c1nc(c(n1CC(=O)
    O)O)Cc2ccc(cc2)O    		 2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid
    40146
    VUD
    CHEMBL4650304
    DB18122    		 2 C19 H16 F N5 O2 InChI=1S/C19H16FN5O2/c1-1
    1(18-15(5-6-17(26)24-18)2
    5-8-2-7-22-25)27-16-10-12
    -9-13(20)3-4-14(12)23-19(
    16)21/h2-11H,1H3,(H2,21,2
    3)(H,24,26)/t11-/m0/s1;
    CLEFVPILGAPOTG-NSHDSACASA-N    		 CC(C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4
    nc3N)F; C[C@@H](C1=C(C=CC(=O)N1)n2cccn2)
    Oc3cc4cc(ccc4nc3N)F; C3(=C(C(Oc2c(nc1c(c
    c(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4; C[CH]
    (Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4c
    ccn4; C[C@H](Oc1cc2cc(F)ccc2nc1N)C3=C(C=
    CC(=O)N3)n4cccn4    		 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one
    40147
    VUE
    ZINC000004521320    		 1 C8 H9 Cl N2 O3 InChI=1S/C8H9ClN2O3/c9-6-
    1-2-7(10-3-4-12)8(5-6)11(
    13)14/h1-2,5,10,12H,3-4H2;
    LGGKGPQFSCBUOR-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)N(=O)=O)NCCO; OCCNc1ccc(Cl)
    cc1[N](=O)=O; Clc1cc(c(NCCO)cc1)N(=O)=O    		 2-(4-chloro-2-nitroanilino)ethan-1-ol
    40148
    VUF    		 2 C28 H35 Cl N6 O InChI=1S/C28H35ClN6O/c1-2
    0(36)34-15-17-35(18-16-34
    )23-9-10-24-25(19-23)32-2
    7(33-26(24)31-14-13-30)28
    (11-3-2-4-12-28)21-5-7-22
    (29)8-6-21/h5-10,19H,2-4,
    11-18,30H2,1H3,(H,31,32,3
    3);
    GGEKTDCCHNVLNE-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4
    (CCCCC4)c5ccc(cc5)Cl; CC(=O)N1CCN(CC1)c2
    ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)c
    c5    		 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone
    40149
    VUG
    CHEMBL4435596    		 5 C22 H29 N3 InChI=1S/C22H29N3/c1-18-4
    -2-5-20(16-18)19-7-9-21(1
    0-8-19)24-12-14-25(15-13-
    24)22-6-3-11-23-17-22/h2-
    6,11,16-17,19,21H,7-10,12
    -15H2,1H3/t19-,21+;
    QANXJBIOBLNORO-TYKWCNGQSA-N    		 Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c
    4cccnc4; Cc1cccc(c1)C2CCC(CC2)N3CCN(CC3)
    c4cccnc4; Cc1cccc(c1)[CH]2CC[CH](CC2)N3C
    CN(CC3)c4cccnc4; c4cc(N1CCN(CC1)C3CCC(c2
    cccc(C)c2)CC3)cnc4    		 1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
    40150
    VUI
    ZINC000042389486    		 1 C9 H10 Br N O4 InChI=1S/C9H10BrNO4/c1-14
    -4-5-15-9-3-2-7(10)6-8(9)
    11(12)13/h2-3,6H,4-5H2,1H
    3;
    JDMAYXLFPMODFC-UHFFFAOYSA-N    		 COCCOc1ccc(cc1N(=O)=O)Br; Brc1cc(c(OCCOC
    )cc1)N(=O)=O; COCCOc1ccc(Br)cc1[N](=O)=O    		 4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene
    40151
    VUJ    		 3 C23 H29 N3 O InChI=1S/C23H29N3O/c1-18-
    3-2-4-21(15-18)20-6-8-22(
    9-7-20)26-13-11-25(12-14-
    26)17-19-5-10-23(27)24-16
    -19/h2-6,8,10,15-16,20,22
    H,7,9,11-14,17H2,1H3,(H,2
    4,27)/t20-,22+/m0/s1;
    FHCQTFCSGMYNPX-RBBKRZOGSA-N    		 C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=
    CC(NC=4)=O; Cc1cccc(c1)C2CCC(C=C2)N3CCN(
    CC3)CC4=CNC(=O)C=C4; Cc1cccc(c1)[C@@H]2C
    C[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4;
    Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC
    4=CNC(=O)C=C4    		 5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
    40152
    VUK    		 1 C46 H58 N2 O12 InChI=1S/C46H58N2O12/c1-8
    -10-11-12-16-21-36(51)57-
    40-38-37(29(4)39(40)58-42
    (52)28(3)9-2)41-46(55,45(
    7,54)43(53)59-41)34(27-44
    (38,6)60-30(5)49)56-35(50
    )22-17-18-31-23-25-33(26-
    24-31)48-47-32-19-14-13-1
    5-20-32/h9,13-15,19-20,23
    -26,34,38-41,54-55H,8,10-
    12,16-18,21-22,27H2,1-7H3
    /b28-9-,48-47+/t34-,38+,3
    9-,40-,41-,44-,45+,46+/m0
    /s1;
    NGXFGRHJQLJRQJ-RCNCXLEOSA-N    		 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C
    /C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O
    )[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)C
    CCc4ccc(cc4)N=Nc5ccccc5)C; CCCCCCCC(=O)O
    [CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)
    [C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH
    ]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C; CC
    CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3
    C(C(CC2(C)OC(=O)C)OC(=O)CCCc4ccc(cc4)N=N
    c5ccccc5)(C(C(=O)O3)(C)O)O; CCCCCCCC(=O)
    O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/
    C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC
    (=O)CCCc4ccc(cc4)/N=N/c5ccccc5)([C@](C(=
    O)O3)(C)O)O    		 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;
    photoswitch-thapsigargin derivative AzTG-4
    40153
    VUL    		 6 C20 H32 N6 O7 S InChI=1S/C20H32N6O7S/c1-2
    -3-4-5-6-7-8-9-14(27)25-3
    4(30,31)32-10-13-16(28)17
    (29)20(33-13)26-12-24-15-
    18(21)22-11-23-19(15)26/h
    11-13,16-17,20,28-29H,2-1
    0H2,1H3,(H,25,27)(H2,21,2
    2,23)/t13-,16-,17-,20-/m1
    /s1;
    WHJSYVVAGQVYEC-AEVYOOLXSA-N    		 CCCCCCCCCC(=O)NS(=O)(=O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CCCCC
    CCCCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCCCC
    C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; CCCCCCCCCC(=O)NS(=
    O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O    		 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-decanoylsulfamate
    40154
    VUM
    CHEMBL4777551    		 6 C23 H28 F3 N3 O2 InChI=1S/C23H28F3N3O2/c24
    -23(25,26)19-3-1-2-18(14-
    19)22(31)8-6-20(7-9-22)29
    -12-10-28(11-13-29)16-17-
    4-5-21(30)27-15-17/h1-5,1
    4-15,20,31H,6-13,16H2,(H,
    27,30)/t20-,22-;
    HGNRFWCPFKHVCH-AQYVVDRMSA-N    		 O[C]1(CC[CH](CC1)N2CCN(CC2)CC3=CNC(=O)C=
    C3)c4cccc(c4)C(F)(F)F; c1cc(cc(c1)C(F)(F
    )F)C2(CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4)
    O; C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc
    (ccc3)C(F)(F)F)CC4)=O; O[C@]1(CC[C@@H](C
    C1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C
    (F)(F)F    		 5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
    40155
    VUN
    ZINC000003491483    		 1 C11 H14 O3 InChI=1S/C11H14O3/c1-8(2)
    14-7-9-3-5-10(6-4-9)11(12
    )13/h3-6,8H,7H2,1-2H3,(H,
    12,13);
    CDUSEBOKXBZUSG-UHFFFAOYSA-N    		 O=C(O)c1ccc(COC(C)C)cc1; CC(C)OCc1ccc(cc
    1)C(=O)O; CC(C)OCc1ccc(cc1)C(O)=O    		 4-{[(propan-2-yl)oxy]methyl}benzoic acid
    40156
    VUO
    CHEMBL442687
    DB13343
    ZINC000000002181    		 1 C7 H4 O3 S InChI=1S/C7H4O3S/c8-4-1-2
    -6-5(3-4)10-7(9)11-6/h1-3
    ,8H;
    SLYPOVJCSQHITR-UHFFFAOYSA-N    		 Oc1ccc2SC(=O)Oc2c1; c1cc2c(cc1O)OC(=O)S2 6-oxidanyl-1,3-benzoxathiol-2-one
    40157
    VUP
    ZINC000095921243    		 1 C11 H12 N6 O InChI=1S/C11H12N6O/c1-3-1
    7-8-4-6(2)13-5-7(8)14-11(
    17)9-10(12)16-18-15-9/h4-
    5H,3H2,1-2H3,(H2,12,16);
    QHFQFSACHXZZDN-UHFFFAOYSA-N    		 CCn1c2cc(ncc2nc1c3c(non3)N)C; n1onc(N)c1
    c2nc3c(n2CC)cc(nc3)C; CCn1c2cc(C)ncc2nc1
    c3nonc3N    		 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
    40158
    VUR
    ZINC000221860752    		 4 C7 H15 N3 O2 S InChI=1S/C7H15N3O2S/c8-5(
    7(11)12)2-1-3-10-6(9)4-13
    /h5,13H,1-4,8H2,(H2,9,10)
    (H,11,12)/t5-/m0/s1;
    ROQCTZSRBCTHGN-YFKPBYRVSA-N    		 N[C@@H](CCCNC(=N)CS)C(O)=O; [H]/N=C(\CS)
    /NCCC[C@@H](C(=O)O)N; N[CH](CCCNC(=N)CS)
    C(O)=O; O=C(O)C(N)CCCNC(=[N@H])CS; C(CC(
    C(=O)O)N)CNC(=N)CS    		 (S)-2-AMINO-5-(2-MERCAPTOACETIMIDAMIDO)PENTANOIC ACID
    40159
    VUS    		 6 C10 H20 B N2 O5 InChI=1S/C10H20BN2O5/c14-
    9(15)8-10(2-1-4-11(16,17)
    18)3-5-12-7(10)6-13-8/h7-
    8,12-13,16-18H,1-6H2,(H,1
    4,15)/q-1/t7-,8+,10-/m0/s
    1;
    GRYGPEAWAXQHBS-XKSSXDPKSA-N    		 O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O; OC(=O)
    [CH]1NC[CH]2NCC[C]12CCC[B-](O)(O)O; OC(=
    O)[C@H]1NC[C@@H]2NCC[C@]12CCC[B-](O)(O)O
    ; [B-](CCC[C@]12CCN[C@H]1CN[C@@H]2C(=O)O
    )(O)(O)O; [B-](CCCC12CCNC1CNC2C(=O)O)(O)
    (O)O    		 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    40160
    VUT
    CHEMBL1448
    DB06803
    ZINC000003874496    		 0 C13 H8 Cl2 N2 O4 InChI=1S/C13H8Cl2N2O4/c14
    -7-1-4-12(18)9(5-7)13(19)
    16-11-3-2-8(17(20)21)6-10
    (11)15/h1-6,18H,(H,16,19);
    RJMUSRYZPJIFPJ-UHFFFAOYSA-N    		 Clc1cc(ccc1NC(=O)c1cc(Cl)ccc1O)[N+]([O-]
    )=O; c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2c
    c(ccc2O)Cl; Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2
    Cl)[N+]([O-])=O    		 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide;
    Niclosamide
    40161
    VUU
    ZINC000052041332    		 1 C10 H15 N3 S InChI=1S/C10H15N3S/c11-10
    (13-8-3-4-8)12-6-5-9-2-1-
    7-14-9/h1-2,7-8H,3-6H2,(H
    3,11,12,13);
    SWJOFACUYCRNRC-UHFFFAOYSA-N    		 N=C(NCCc1cccs1)NC1CC1; N=C(NCCc1sccc1)NC
    2CC2; [H]/N=C(\NCCc1cccs1)/NC2CC2; c1cc(
    sc1)CCNC(=N)NC2CC2    		 N-cyclopropyl-N'-[2-(thiophen-2-yl)ethyl]guanidine
    40162
    VUV    		 6 C8 H17 B N O5 InChI=1S/C8H17BNO5/c11-8(
    12)7-6(3-5-10-7)2-1-4-9(1
    3,14)15/h6-7,10,13-15H,1-
    5H2,(H,11,12)/q-1/t6-,7+/
    m1/s1;
    SKGPQQUJOITTRF-RQJHMYQMSA-N    		 [B-](CCCC1CCNC1C(=O)O)(O)(O)O; OC(=O)[C@
    H]1NCC[C@H]1CCC[B-](O)(O)O; [B-](CCC[C@@
    H]1CCN[C@@H]1C(=O)O)(O)(O)O; O=C(O)C1NCC
    C1CCC[B-](O)(O)O; OC(=O)[CH]1NCC[CH]1CCC
    [B-](O)(O)O    		 3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    40163
    VUY    		 6 C9 H17 B N O5 S InChI=1S/C9H17BNO5S/c12-8
    (13)7-9(2-1-3-10(14,15)16
    )5-17-6(9)4-11-7/h6-7,11,
    14-16H,1-5H2,(H,12,13)/q-
    1/t6-,7+,9-/m0/s1;
    UPRXFJNZWUYSLX-OOZYFLPDSA-N    		 [B-](CCCC12CSC1CNC2C(=O)O)(O)(O)O; [B-](
    CCC[C@]12CS[C@H]1CN[C@@H]2C(=O)O)(O)(O)O
    ; OC(=O)[CH]1NC[CH]2SC[C]12CCC[B-](O)(O)
    O; O=C(O)C1NCC2SCC12CCC[B-](O)(O)O; OC(=
    O)[C@H]1NC[C@@H]2SC[C@]12CCC[B-](O)(O)O    		 3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    40164
    VUZ    		 1 C22 H20 Cl N7 O InChI=1S/C22H20ClN7O/c1-3
    -20(31)25-15-6-5-7-16(11-
    15)26-21-18-10-14(23)8-9-
    19(18)28-22(29-21)27-17-1
    2-24-30(4-2)13-17/h3,5-13
    H,1,4H2,2H3,(H,25,31)(H2,
    26,27,28,29);
    FCHNDUSRWAGJES-UHFFFAOYSA-N    		 CCn1cc(cn1)Nc2nc3ccc(cc3c(n2)Nc4cccc(c4)
    NC(=O)C=C)Cl; CCn1cc(Nc2nc(Nc3cccc(NC(=O
    )C=C)c3)c4cc(Cl)ccc4n2)cn1    		 ~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
    40165
    VV0
    ZINC000019092997    		 4 C11 H16 N2 O InChI=1S/C11H16N2O/c1-7(2
    )13-11(14)9-4-5-10(12)8(3
    )6-9/h4-7H,12H2,1-3H3,(H,
    13,14);
    RXNCBCWEWIPAST-UHFFFAOYSA-N    		 CC(C)NC(=O)c1ccc(N)c(C)c1; Cc1cc(ccc1N)C
    (=O)NC(C)C    		 4-amino-3-methyl-N-(propan-2-yl)benzamide
    40166
    VV1    		 6 C9 H18 B N2 O5 InChI=1S/C9H18BN2O5/c13-8
    (14)7-9(2-1-3-10(15,16)17
    )5-12-6(9)4-11-7/h6-7,11-
    12,15-17H,1-5H2,(H,13,14)
    /q-1/t6-,7+,9-/m0/s1;
    BCFOBXHGEQBWQU-OOZYFLPDSA-N    		 O=C(O)C1NCC2NCC12CCC[B-](O)(O)O; [B-](CC
    C[C@]12CN[C@H]1CN[C@@H]2C(=O)O)(O)(O)O;
    OC(=O)[CH]1NC[CH]2NC[C]12CCC[B-](O)(O)O;
    [B-](CCCC12CNC1CNC2C(=O)O)(O)(O)O; OC(=
    O)[C@H]1NC[C@@H]2NC[C@]12CCC[B-](O)(O)O    		 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    40167
    VV2    		 1 Fe4 S3 InChI=1S/4Fe.3S;
    QQACTBFBZNWJMV-UHFFFAOYSA-N    		 [S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4; S1[Fe
    ][S]2([Fe]1)[Fe]S[Fe]2    		 Fe-S cluster
    40168
    VV3    		 2 C30 H31 F N4 O4 InChI=1S/C30H31FN4O4/c1-1
    9-11-22(31)5-6-25(19)26-1
    4-21(18-35-8-7-33(2)30(35
    )32)15-27-28(26)39-10-9-3
    4(29(27)36)17-20-12-23(37
    -3)16-24(13-20)38-4/h5-8,
    11-16,32H,9-10,17-18H2,1-
    4H3/b32-30+;
    KLFBZLMEAVVEOS-NHQGMKOOSA-N    		 CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C
    (=O)c3c2)c2ccc(F)cc2C)C1=N; [H]/N=C/1\N(
    C=CN1Cc2cc(c3c(c2)C(=O)N(CCO3)Cc4cc(cc(c
    4)OC)OC)c5ccc(cc5C)F)C; COc1cc(CN2CCOc3c
    (cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)
    cc(OC)c1; Cc1cc(ccc1c2cc(cc3c2OCCN(C3=O)
    Cc4cc(cc(c4)OC)OC)CN5C=CN(C5=N)C)F    		 (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
    40169
    VV4    		 6 C10 H20 B N2 O5 InChI=1S/C10H20BN2O5/c14-
    9(15)10-3-5-12-8(6-13-10)
    7(10)2-1-4-11(16,17)18/h7
    -8,12-13,16-18H,1-6H2,(H,
    14,15)/q-1/t7-,8+,10+/m1/
    s1;
    LAVGLMPTAZJTQK-WEDXCCLWSA-N    		 O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O; OC(=
    O)[C]12CCN[CH](CN1)[CH]2CCC[B-](O)(O)O;
    [B-](CCCC1C2CNC1(CCN2)C(=O)O)(O)(O)O; [B
    -](CCC[C@@H]1[C@@H]2CN[C@]1(CCN2)C(=O)O)
    (O)(O)O; OC(=O)[C@@]12CCN[C@@H](CN1)[C@H
    ]2CCC[B-](O)(O)O    		 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    40170
    VV5
    CHEMBL4929846
    ZINC000013010505    		 1 C12 H12 N2 O S InChI=1S/C12H12N2OS/c15-1
    2(10-3-1-6-13-9-10)14-7-5
    -11-4-2-8-16-11/h1-4,6,8-
    9H,5,7H2,(H,14,15);
    VMWNPRLDFTXJRJ-UHFFFAOYSA-N    		 c1cc(cnc1)C(=O)NCCc2cccs2; O=C(NCCc1cccs
    1)c1cccnc1; O=C(NCCc1sccc1)c2cccnc2    		 N-[2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
    40171
    VV6    		 1 H12 O17 V6 InChI=1S/12H2O.5O.6V/h12*
    1H2;;;;;;;;;;;/q;;;;;;;;;
    ;;;;;;;;;+1;2*+2;+3;+4/p-
    12;
    JXGHONBPQWTYGF-UHFFFAOYSA-B    		 O[V](O[V](=O)[V](O)(O)O[V](O)(O)O[V](O)(
    O)O)O[V](O)(O)(O)O; O[V](O)O[V](O)(O)O[V
    ](O)(O)O.O[V](O[V]=O)O[V](O)(O)(O)O    		 [[[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]-oxidanylidene-vanadio]oxy-oxidanyl-vanadio]oxy-tetrakis(oxidanyl)vanadium
    40172
    VV7    		 1 C69 H77 N20 O39 InChI=1S/C69H100N20O39/c9
    0-10-27-1-28(60(115)70-68
    (24-121-41-9-89(83-77-41)
    67-59(114)53(108)47(102)4
    0(16-96)128-67,22-117-17-
    30-4-84(78-72-30)62-54(10
    9)48(103)42(97)35(11-91)1
    23-62)23-118-18-31-5-85(7
    9-73-31)63-55(110)49(104)
    43(98)36(12-92)124-63)3-2
    9(2-27)61(116)71-69(122-2
    1-34-8-88(82-76-34)66-58(
    113)52(107)46(101)39(15-9
    5)127-66,25-119-19-32-6-8
    6(80-74-32)64-56(111)50(1
    05)44(99)37(13-93)125-64)
    26-120-20-33-7-87(81-75-3
    3)65-57(112)51(106)45(100
    )38(14-94)126-65/h1-9,35-
    40,42-59,62-67,90-114H,10
    -26H2,(H,70,115)(H,71,116
    )/t35-,36+,37-,38?,39+,40
    ?,42-,43-,44-,45?,46-,47?
    ,48+,49?,50+,51?,52?,53?,
    54-,55?,56-,57?,58?,59?,6
    2-,63+,64-,65?,66+,67?,68
    +,69+/m0/s1;
    UIPCUAWHWTZJAS-NIRXFCQJSA-N    		 [O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n
    2cc(OC[C@@](COCc3cn(nn3)[C@H]4O[C@@H](CO
    )[C@H](O)[C@@H](O)[C@@H]4O)(COCc5cn(nn5)
    [C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6
    O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C@](COCc8cn
    (nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]
    9[O])(COCc%10cn(nn%10)[C@H]%11O[C@@H](CO
    )[C@H](O)[C@@H](O)[C@@H]%11O)OCc%12cn(nn
    %12)[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[
    C@@H]%13O)nn2; c1c(cc(cc1C(=O)NC(COCc2cn
    (nn2)C3C(C(C(C(O3)CO)O)O)O)(COCc4cn(nn4)
    C5C(C(C(C(O5)CO)O)O)O)COc6[c]n(nn6)[C]7[
    C]([C]([C]([C](O7)[C][O])[O])[O])[O])C(=
    O)NC(COCc8cn(nn8)C9C(C(C(C(O9)CO)O)O)O)(
    COCc1cn(nn1)[C]1[C]([C]([C]([C](O1)[C][O
    ])[O])[O])[O])OCc1cn(nn1)C1C(C(C(C(O1)CO
    )O)O)O)CO; c1c(cc(cc1C(=O)N[C@@](COCc2cn
    (nn2)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3
    )CO)O)O)O)(COCc4cn(nn4)[C]5[C]([C]([C]([
    C](O5)[C][O])[O])[O])[O])OCc6cn(nn6)[C@H
    ]7C(C(C([C@H](O7)CO)O)O)O)C(=O)NC(COCc8c
    n(nn8)[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O
    9)CO)O)O)O)(COCc1cn(nn1)[C@H]1C(C([C@H](
    [C@H](O1)CO)O)O)O)COc1[c]n(nn1)[C]1[C]([
    C]([C]([C](O1)[C][O])[O])[O])[O])CO; [O]
    [C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc
    (OC[C](COCc3cn(nn3)[CH]4O[CH](CO)[CH](O)
    [CH](O)[CH]4O)(COCc5cn(nn5)[CH]6O[CH](CO
    )[CH](O)[CH](O)[CH]6O)NC(=O)c7cc(CO)cc(c
    7)C(=O)N[C](COCc8cn(nn8)[C]9O[C]([C][O])
    [C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10
    )[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)
    OCc%12cn(nn%12)[CH]%13O[CH](CO)[CH](O)[C
    H](O)[CH]%13O)nn2    		 DENDRON-D3
    40173
    VV8    		 1 C16 H23 F3 N2 O4 S2 InChI=1S/C16H23F3N2O4S2/c
    1-2-26(22,23)16-12(18)11(
    17)15(27(20,24)25)13(19)1
    4(16)21-10-8-6-4-3-5-7-9-
    10/h10,21H,2-9H2,1H3,(H2,
    20,24,25);
    JATZJQNOFRECGS-UHFFFAOYSA-N    		 CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)
    NC2CCCCCCC2; CC[S](=O)(=O)c1c(F)c(F)c(c(
    F)c1NC2CCCCCCC2)[S](N)(=O)=O    		 3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
    40174
    VV9    		 1 C16 H15 Br Cl N O3 S2 InChI=1S/C16H15BrClNO3S2/
    c1-22-15-7-2-11(10-14(15)
    17)16-19(8-9-23-16)24(20,
    21)13-5-3-12(18)4-6-13/h2
    -7,10,16H,8-9H2,1H3/t16-/
    m0/s1;
    PNGJPVDGZNPZHY-INIZCTEOSA-N    		 COc1ccc(cc1Br)C2N(CCS2)S(=O)(=O)c3ccc(cc
    3)Cl; COc1ccc(cc1Br)[C@H]2N(CCS2)S(=O)(=
    O)c3ccc(cc3)Cl; COc1ccc(cc1Br)[C@@H]2SCC
    N2[S](=O)(=O)c3ccc(Cl)cc3; COc1ccc(cc1Br
    )[CH]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3    		 (2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine;
    BMS-986122
    40175
    VVA
    ZINC000584905742    		 5 C21 H44 N O6 P InChI=1S/C21H44NO6P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-21(23)26-19-20-
    28-29(24,25)27-18-17-22/h
    2-20,22H2,1H3,(H,24,25);
    KBKQEKNZSDBGFI-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCC(=O)OCCO[P](O)(=O)OCCN;
    O=P(OCCN)(O)OCCOC(CCCCCCCCCCCCCCCC)=O;
    CCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCCN    		 2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl heptadecanoate
    40176
    VVB    		 2 H2 O2 V InChI=1S/2H2O.V/h2*1H2;/q
    ;;+2/p-2;
    UVEFAEMXFFXFKB-UHFFFAOYSA-L    		 O[V]O bis(oxidanyl)vanadium
    40177
    VVC
    CHEMBL322215
    ZINC000003993852    		 4 C11 H13 N3 O4 InChI=1S/C11H13N3O4/c1-2-
    11(6-15)7(16)5-9(18-11)14
    -4-3-8(12)13-10(14)17/h1,
    3-4,7,9,15-16H,5-6H2,(H2,
    12,13,17)/t7-,9+,11+/m0/s
    1;
    MSPJPGIGNWYLAC-JVUFJMBOSA-N    		 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO
    )(O2)C#C; C#C[C@]1([C@H](C[C@@H](O1)N2C=
    CC(=NC2=O)N)O)CO; NC1=NC(=O)N(C=C1)[CH]2
    C[CH](O)[C](CO)(O2)C#C; C#CC1(C(CC(O1)N2
    C=CC(=NC2=O)N)O)CO    		 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
    40178
    VVD
    ZINC000037500397    		 2 C9 H8 F N O3 InChI=1S/C9H8FNO3/c1-5(12
    )11-6-2-3-8(10)7(4-6)9(13
    )14/h2-4H,1H3,(H,11,12)(H
    ,13,14);
    HGFZDZZEWWPKIB-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(c(c1)C(=O)O)F; CC(=O)Nc1ccc
    (F)c(c1)C(O)=O; N(c1ccc(F)c(c1)C(=O)O)C(
    C)=O    		 5-(acetylamino)-2-fluorobenzoic acid
    40179
    VVE    		 3 C25 H19 Cl2 N3 O4 InChI=1S/C25H19Cl2N3O4/c1
    -2-24(31)30-21-6-4-3-5-20
    (21)29(25(30)32)9-10-33-2
    3-14-17(26)7-8-22(23)34-1
    9-12-16(15-28)11-18(27)13
    -19/h3-8,11-14H,2,9-10H2,
    1H3;
    LGSPOOOHYUJKNO-UHFFFAOYSA-N    		 CCC(=O)N1c2ccccc2N(C1=O)CCOc3cc(ccc3Oc4c
    c(cc(c4)Cl)C#N)Cl; CCC(=O)N1C(=O)N(CCOc2
    cc(Cl)ccc2Oc3cc(Cl)cc(c3)C#N)c4ccccc14;
    N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1c2ccc
    cc2N(C(=O)CC)C1=O    		 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile
    40180
    VVF
    CHEMBL1966471
    ZINC000000136796    		 1 C10 H7 F3 N2 O InChI=1S/C10H7F3N2O/c11-1
    0(12,13)7-2-1-3-8(6-7)15-
    9(16)4-5-14/h1-3,6H,4H2,(
    H,15,16);
    HYPXSLNQQNLJDY-UHFFFAOYSA-N    		 O=C(Nc1cc(ccc1)C(F)(F)F)CC#N; c1cc(cc(c1
    )NC(=O)CC#N)C(F)(F)F; FC(F)(F)c1cccc(NC(
    =O)CC#N)c1    		 2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide
    40181
    VVG
    CHEMBL4539250
    ZINC000006048796    		 5 C8 H10 F N O2 S InChI=1S/C8H10FNO2S/c1-2-
    13(11,12)10-8-6-4-3-5-7(8
    )9/h3-6,10H,2H2,1H3;
    MRTGYFRQZQCITC-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccccc1F; CCS(=O)(=O)Nc1c
    cccc1F; N(c1ccccc1F)S(CC)(=O)=O    		 N-(2-fluorophenyl)ethanesulfonamide
    40182
    VVH    		 2 C32 H29 F2 N3 O5 InChI=1S/C32H29F2N3O5/c33
    -32(34)31-25(2-1-3-27(31)
    23-5-7-28-30(13-23)40-11-
    10-39-28)20-41-26-6-4-24(
    18-36-8-9-38)29(14-26)42-
    19-22-12-21(15-35)16-37-1
    7-22/h1-7,12-14,16-17,32,
    36,38H,8-11,18-20H2;
    YNAHCBRGGPSNDZ-UHFFFAOYSA-N    		 OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F
    )F)cc1OCc5cncc(c5)C#N; c1cc(c(c(c1)c2ccc
    3c(c2)OCCO3)C(F)F)COc4ccc(c(c4)OCc5cc(cn
    c5)C#N)CNCCO    		 5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
    40183
    VVI    		 1 C21 H17 Br Cl2 N6 O4 InChI=1S/C21H17BrCl2N6O4/
    c1-10(19-13(23)7-26-8-14(
    19)24)34-16-4-18(27-6-11(
    16)5-25)29-21(32)30-20-17
    (33-2)3-12(22)15(9-31)28-
    20/h3-4,6-8,10,31H,9H2,1-
    2H3,(H2,27,28,29,30,32)/t
    10-/m1/s1;
    QPFZVILXPYACRC-SNVBAGLBSA-N    		 CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc
    3c(cc(c(n3)CO)Br)OC; COc1cc(Br)c(CO)nc1N
    C(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2)
    C#N; C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N
    )NC(=O)Nc3c(cc(c(n3)CO)Br)OC; COc1cc(Br)
    c(CO)nc1NC(=O)Nc2cc(O[C@H](C)c3c(Cl)cncc
    3Cl)c(cn2)C#N    		 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
    40184
    VVJ
    ZINC000065576535    		 1 C9 H19 N O2 S InChI=1S/C9H19NO2S/c1-10(
    13(2,11)12)9-7-5-3-4-6-8-
    9/h9H,3-8H2,1-2H3;
    UXPPTRFZLSZETL-UHFFFAOYSA-N    		 CN(C1CCCCCC1)S(=O)(=O)C; CN(C1CCCCCC1)[S
    ](C)(=O)=O; N(S(=O)(=O)C)(C1CCCCCC1)C    		 N-cycloheptyl-N-methylmethanesulfonamide
    40185
    VVK
    ZINC000004244812    		 1 C11 H15 N O3 InChI=1S/C11H15NO3/c1-11(
    2,10(13)14)12-8-6-4-5-7-9
    (8)15-3/h4-7,12H,1-3H3,(H
    ,13,14);
    UZHWAXFPZBAHMZ-UHFFFAOYSA-N    		 COc1ccccc1NC(C)(C)C(=O)O; COc1ccccc1NC(C
    )(C)C(O)=O; CC(C)(C(=O)O)Nc1ccccc1OC    		 N-(2-methoxyphenyl)-2-methyl-L-alanine
    40186
    VVL
    CHEMBL1968132
    ZINC000006575289    		 1 C10 H9 N3 S2 InChI=1S/C10H9N3S2/c14-9-
    8(12-13-10(15)11-9)6-7-4-
    2-1-3-5-7/h1-5H,6H2,(H2,1
    1,13,14,15);
    LJIJCOCWWHDFLK-UHFFFAOYSA-N    		 c1ccc(cc1)CC2=NNC(=S)NC2=S; S=C1NN=C(Cc2
    ccccc2)C(=S)N1; S=C1NC(=S)C(Cc2ccccc2)=N
    N1    		 6-benzyl-1,2,4-triazine-3,5(2H,4H)-dithione
    40187
    VVM
    CHEMBL359839
    ZINC000000141883    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c13-
    10-6-8-12(9-7-10)17(15,16
    )14-11-4-2-1-3-5-11/h1-9,
    14H,13H2;
    YBUXKQSCKVQATK-UHFFFAOYSA-N    		 c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N; Nc1ccc(
    cc1)S(=O)(=O)Nc2ccccc2; Nc1ccc(cc1)[S](=
    O)(=O)Nc2ccccc2    		 4-amino-N-phenylbenzene-1-sulfonamide
    40188
    VVN    		 1 C21 H21 N3 O3 InChI=1S/C21H21N3O3/c1-3-
    21(25)23(2)11-12-26-19-7-
    4-5-8-20(19)27-18-9-6-10-
    24-15-16(14-22)13-17(18)2
    4/h4-10,13,15H,3,11-12H2,
    1-2H3;
    ONGVXJRZAFCJEX-UHFFFAOYSA-N    		 CCC(=O)N(C)CCOc1ccccc1Oc2cccn3c2cc(c3)C#
    N; CCC(=O)N(C)CCOc1ccccc1Oc2cccn3cc(cc23
    )C#N; CCC(=O)N(C)CCOc1ccccc1Oc1cccn2cc(c
    c12)C#N    		 N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
    40189
    VVO    		 11 O V InChI=1S/O.V/q;+2;
    MHHDXUNFNAZUGB-UHFFFAOYSA-N    		 O=[V+2]; O=[V++] oxovanadium(2+)
    40190
    VVP
    CHEMBL2018155
    ZINC000000407091    		 8 C9 H9 N O InChI=1S/C9H9NO/c1-11-9-4
    -2-3-8-7(9)5-6-10-8/h2-6,
    10H,1H3;
    LUNOXNMCFPFPMO-UHFFFAOYSA-N    		 COc1cccc2c1cc[nH]2; COc1cccc2[nH]ccc12;
    n1ccc2c1cccc2OC    		 4-methoxy-1H-indole
    40191
    VVQ
    CHEMBL3330104
    ZINC000098209541    		 1 C16 H14 Cl N5 O InChI=1S/C16H14ClN5O/c1-8
    -2-3-9(17)6-10(8)14-11(15
    (18)23)7-13(21-14)12-4-5-
    20-16(19)22-12/h2-7,21H,1
    H3,(H2,18,23)(H2,19,20,22
    );
    DQDASFFHMDSYAZ-UHFFFAOYSA-N    		 Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)
    n3; Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C
    (=O)N)Cl; Clc3ccc(c(c2c(cc(c1nc(ncc1)N)n
    2)C(=O)N)c3)C    		 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
    40192
    VVR
    ZINC000000080797    		 1 C9 H10 O3 InChI=1S/C9H10O3/c10-9(11
    )6-7-12-8-4-2-1-3-5-8/h1-
    5H,6-7H2,(H,10,11);
    BUSOTUQRURCMCM-UHFFFAOYSA-N    		 OC(=O)CCOc1ccccc1; c1ccc(cc1)OCCC(=O)O;
    O=C(O)CCOc1ccccc1    		 3-phenoxypropanoic acid
    40193
    VVS
    CHEMBL4208002
    ZINC000210526771    		 1 C22 H30 N4 O InChI=1S/C22H30N4O/c1-21(
    2,3)14-22(4,5)19-10-17(12
    -25-8-6-23-15-25)20(27)18
    (11-19)13-26-9-7-24-16-26
    /h6-11,15-16,27H,12-14H2,
    1-5H3;
    PCIJWPBOCDNTJF-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)C
    n3ccnc3; n1ccn(c1)Cc2c(O)c(cc(c2)C(C)(C)
    CC(C)(C)C)Cn3ccnc3; CC(C)(C)CC(C)(C)c1cc
    (Cn2ccnc2)c(O)c(Cn3ccnc3)c1    		 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
    40194
    VVT
    CHEMBL4646517
    ZINC000095909138    		 1 C15 H10 Cl N3 InChI=1S/C15H10ClN3/c16-1
    4-10-13(11-6-8-17-9-7-11)
    15(19-18-14)12-4-2-1-3-5-
    12/h1-10H;
    FHQYQYMBRPYWIY-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(cc(nn2)Cl)c3ccncc3; Clc2cc
    (c1ccncc1)c(nn2)c3ccccc3; Clc1cc(c2ccncc
    2)c(nn1)c3ccccc3    		 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine
    40195
    VVU    		 5 C8 H16 O8 Rh2 InChI=1S/4C2H4O2.2Rh/c4*1
    -2(3)4;;/h4*2H,1H3;;/q4*-
    2;2*+6;
    XPFNQDMGXDTTDF-UHFFFAOYSA-N    		 CC1O[Rh+2]234OC(O[Rh+2]2(O1)(OC(O3)C)OC(
    O4)C)C; C[CH]1O[Rh++]234O[CH](C)O[Rh++]2
    (O1)(O[CH](C)O3)O[CH](C)O4; C[C@H]1O[Rh+
    +]234O[C@H](C)O[Rh++]2(O1)(O[C@H](C)O3)O
    [C@@H](C)O4    		 dirhodium (II) tetraacetate;
    Rhodium(II) acetate
    40196
    VVV
    CHEMBL493181
    ZINC000040957356    		 4 C13 H15 N O4 InChI=1S/C13H15NO4/c1-7-5
    -10(15)14-12-8(16-2)6-9(1
    7-3)13(18-4)11(7)12/h5-6H
    ,1-4H3,(H,14,15);
    YRUICGVVPDTGCH-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1c(c(cc2OC)OC)OC; COc1cc(O
    C)c(OC)c2C(=CC(=O)Nc12)C; O=C2C=C(c1c(OC
    )c(OC)cc(OC)c1N2)C    		 5,6,8-trimethoxy-4-methylquinolin-2(1H)-one
    40197
    VVW    		 3 C32 H35 Cl2 N9 O6 InChI=1S/C32H35Cl2N9O6/c1
    -20(30-23(33)15-36-16-24(
    30)34)49-26-12-28(37-14-2
    2(26)13-35)39-32(46)40-31
    -27(48-10-7-42-5-8-47-9-6
    -42)11-21(25(19-44)38-31)
    17-43-4-3-41(2)18-29(43)4
    5/h11-12,14-16,19-20H,3-1
    0,17-18H2,1-2H3,(H2,37,38
    ,39,40,46)/t20-/m1/s1;
    AEFSLXKVONEDJJ-HXUWFJFHSA-N    		 CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc
    3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC
    5; C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)N
    C(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCC
    N5CCOCC5; C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)
    c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)
    c5c(Cl)cncc5Cl; C[CH](Oc1cc(NC(=O)Nc2nc(
    C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1
    C#N)c5c(Cl)cncc5Cl    		 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea
    40198
    VVX
    CHEMBL2216859
    DB16253
    ZINC000095564436    		 1 C26 H28 N6 O InChI=1S/C26H28N6O/c1-17(
    2)32-10-8-31(9-11-32)16-1
    9-14-28-26(33-19)22-12-18
    (13-25-23(22)15-29-30-25)
    20-4-3-5-24-21(20)6-7-27-
    24/h3-7,12-15,17,27H,8-11
    ,16H2,1-2H3,(H,29,30);
    MCIDWGZGWVSZMK-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc
    34)c5cccc6[nH]ccc56; CC(C)N1CCN(CC1)Cc2c
    nc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6    		 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole
    40199
    VVY
    CHEMBL1351238
    ZINC000000493235    		 1 C12 H15 N O2 InChI=1S/C12H15NO2/c14-12
    (13-8-4-5-9-13)10-15-11-6
    -2-1-3-7-11/h1-3,6-7H,4-5
    ,8-10H2;
    FYNNGWZCHCSIQA-UHFFFAOYSA-N    		 c1ccc(cc1)OCC(=O)N2CCCC2; O=C(COc1ccccc1
    )N2CCCC2; N1(CCCC1)C(=O)COc2ccccc2    		 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one
    40200
    VW0    		 1 C11 H20 N O11 P InChI=1S/C11H20NO11P/c1-4
    (10(15)16)22-9-7(12-5(2)1
    3)11(17)23-6(8(9)14)3-21-
    24(18,19)20/h4,6-9,11,14,
    17H,3H2,1-2H3,(H,12,13)(H
    ,15,16)(H2,18,19,20)/t4-,
    6-,7-,8-,9-,11+/m1/s1;
    NMEMTQKUEVNSPV-MDMHTWEWSA-N    		 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O
    )=O)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O; CC(C
    (=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O)
    C; C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O
    )O[CH](O)[CH]1NC(C)=O)C(O)=O; C[C@H](C(=
    O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)
    COP(=O)(O)O)O)NC(=O)C    		 (2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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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