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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
    40801
    VNO    		 2 C8 H18 N2 O3 S InChI=1S/C8H18N2O3S/c1-5-
    14(12,13)7-6-10(4)8(11)9(
    2)3/h5-7H2,1-4H3;
    UOXRWMXCKRZTCY-UHFFFAOYSA-N    		 CC[S](=O)(=O)CCN(C)C(=O)N(C)C; CCS(=O)(=
    O)CCN(C)C(=O)N(C)C    		 1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea
    40802
    VNP
    ZINC000036470935    		 4 C12 H20 N5 O6 P2 S InChI=1S/C12H19N5O6P2S/c1
    -8-11(3-4-23-25(21,22)16-
    24(18,19)20)26-7-17(8)6-1
    0-5-14-9(2)15-12(10)13/h5
    ,7H,3-4,6H2,1-2H3,(H5-,13
    ,14,15,16,18,19,20,21,22)
    /p+1;
    LWNISHVQCROCTL-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)N[P](O)(O
    )=O)c2C)c(N)n1; Cc1ncc(C[n+]2csc(CCO[P](
    O)(=O)N[P](O)(O)=O)c2C)c(N)n1; Cc1c(sc[n
    +]1Cc2cnc(nc2N)C)CCOP(=O)(NP(=O)(O)O)O;
    O=P(O)(O)NP(=O)(O)OCCc1sc[n+](c1C)Cc2c(n
    c(nc2)C)N; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
    [P@](=O)(NP(=O)(O)O)O    		 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-I UM;
    THIAMIN-PNP;
    [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID
    40803
    VNQ    		 2 C7 H15 N O4 InChI=1S/C7H15NO4/c1-8-4(
    2-9)6(11)7(12)5(8)3-10/h4
    -7,9-12H,2-3H2,1H3/t4-,5-
    ,6-,7+/m1/s1;
    YWBPEHFIHKFMMC-GBNDHIKLSA-N    		 CN1C(C(C(C1CO)O)O)CO; CN1[C@H](CO)[C@H](
    O)[C@H](O)[C@H]1CO; CN1[C@@H]([C@H]([C@H
    ]([C@H]1CO)O)O)CO; CN1[CH](CO)[CH](O)[CH
    ](O)[CH]1CO    		 (2~{R},3~{S},4~{R},5~{R})-2,5-bis(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
    40804
    VNR
    ZINC000098209531    		 4 C23 H35 N4 O16 P3 InChI=1S/C23H35N4O16P3/c1
    -4-14(5-6-41-46(39,40)43-
    45(36,37)38)9-23-20(24-22
    (32)25-21(23)31)27(16-8-1
    3(3)12(2)7-15(16)26-23)10
    -17(28)19(30)18(29)11-42-
    44(33,34)35/h4,7-8,17-19,
    26,28-30H,5-6,9-11H2,1-3H
    3,(H,39,40)(H,25,31,32)(H
    2,33,34,35)(H2,36,37,38)/
    b14-4+/t17-,18+,19-,23+/m
    0/s1;
    OAOWJIIZSRFUAL-QCJQWHCGSA-N    		 CC=C(CCOP(=O)(O)OP(=O)(O)O)CC12C(=O)NC(=
    O)N=C1N(c3cc(c(cc3N2)C)C)CC(C(C(COP(=O)(
    O)O)O)O)O; CC=C(CCO[P](O)(=O)O[P](O)(O)=
    O)C[C]12Nc3cc(C)c(C)cc3N(C[CH](O)[CH](O)
    [CH](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O; C/C
    =C(CCO[P](O)(=O)O[P](O)(O)=O)/C[C@@]12Nc
    3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)
    CO[P](O)(O)=O)C1=NC(=O)NC2=O; O=P(O)(O)O
    CC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(
    c(cc12)C)C)CC(=C/C)/CCOP(=O)(O)OP(=O)(O)
    O; C/C=C(\CCO[P@](=O)(O)OP(=O)(O)O)/C[C@
    ]12C(=O)NC(=O)N=C1N(c3cc(c(cc3N2)C)C)C[C
    @@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O    		 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
    40805
    VNS    		 19 C31 H29 F N4 O3 S InChI=1S/C31H29FN4O3S/c1-
    35-13-10-21(11-14-35)19-2
    -4-20(5-3-19)22-6-7-23-18
    -36(30(39)25(23)16-22)28(
    26-17-24(32)8-9-27(26)37)
    29(38)34-31-33-12-15-40-3
    1/h2-9,12,15-17,21,28,37H
    ,10-11,13-14,18H2,1H3,(H,
    33,34,38)/t28-/m1/s1;
    SYTVDTWRIZNVEW-MUUNZHRXSA-N    		 CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=
    O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3; O=C(N
    c1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4
    ccc(cc4)C5CCN(C)CC5)C6)=O; CN1CCC(CC1)c2
    ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc
    (F)ccc6O)C(=O)c4c3; CN1CCC(CC1)c2ccc(cc2
    )c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(=
    O)Nc6nccs6; CN1CCC(CC1)c2ccc(cc2)c3ccc4c
    (c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc
    6nccs6    		 (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
    40806
    VNT
    ZINC000098209532    		 4 C25 H18 Cl2 N6 O2 InChI=1S/C25H18Cl2N6O2/c2
    6-19-10-11-20(21(27)12-19
    )22(13-33-15-28-14-29-33)
    30-23(34)16-6-8-18(9-7-16
    )25-32-31-24(35-25)17-4-2
    -1-3-5-17/h1-12,14-15,22H
    ,13H2,(H,30,34)/t22-/m0/s
    1;
    KSMSKLCCSVEWDM-QFIPXVFZSA-N    		 Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c
    3ccccc3)cc4)Cn5ncnc5; c1ccc(cc1)c2nnc(o2
    )c3ccc(cc3)C(=O)NC(Cn4cncn4)c5ccc(cc5Cl)
    Cl; c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[
    C@@H](Cn4cncn4)c5ccc(cc5Cl)Cl; Clc1ccc([
    CH](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5
    ccccc5)c(Cl)c1; Clc1ccc([C@H](Cn2cncn2)N
    C(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1    		 N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
    40807
    VNU    		 2 C12 H16 N2 O InChI=1S/C12H16N2O/c13-9-
    11(15)14-12(7-4-8-12)10-5
    -2-1-3-6-10/h1-3,5-6H,4,7
    -9,13H2,(H,14,15);
    NFWJLHQGYPHNHW-UHFFFAOYSA-N    		 c1ccc(cc1)C2(CCC2)NC(=O)CN; O=C(NC1(CCC1
    )c1ccccc1)CN; NCC(=O)NC1(CCC1)c2ccccc2    		 N-(1-phenylcyclobutyl)glycinamide
    40808
    VNV    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c10-9-6-
    8(11-12-9)7-4-2-1-3-5-7/h
    1-6H,10H2;
    HLOHVVZZMMMDMM-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(on2)N; Nc1onc(c1)c2ccccc2 3-phenyl-1,2-oxazol-5-amine
    40809
    VNW    		 0 C11 H10 N2 O2 Se InChI=1S/C11H10N2O2Se/c1-
    16-9-5-8(11(14)15)13-10-6
    (9)3-2-4-7(10)12/h2-5H,12
    H2,1H3,(H,14,15);
    XNDKSZNZLHRFIR-UHFFFAOYSA-N    		 C[Se]c1cc(nc2c(N)cccc12)C(O)=O; C[Se]c1c
    c(nc2c1cccc2N)C(=O)O    		 8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid
    40810
    VNX
    ZINC000002559289    		 1 C4 H6 N4 InChI=1S/C4H6N4/c1-2-3(1)
    4-5-7-8-6-4/h3H,1-2H2,(H,
    5,6,7,8);
    JOMBXHCJYIMCPC-UHFFFAOYSA-N    		 C1CC1c2n[nH]nn2; C1CC1c1n[NH]nn1 5-cyclopropyl-2H-tetrazole
    40811
    VNY
    ZINC000584905731    		 1 C21 H24 O5 InChI=1S/C21H24O5/c1-13(1
    1-17-19(23)21(25)20(24)18
    (12-22)26-17)14-7-9-16(10
    -8-14)15-5-3-2-4-6-15/h2-
    11,17-25H,12H2,1H3/b13-11
    +/t17-,18-,19-,20-,21-/m1
    /s1;
    CZOUTUOSDBYBBC-OBPXZMPXSA-N    		 C\C(=C/[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)
    [C@@H]1O)c2ccc(cc2)c3ccccc3; C/C(=C\[C@@
    H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)
    /c2ccc(cc2)c3ccccc3; CC(=C[CH]1O[CH](CO)
    [CH](O)[CH](O)[CH]1O)c2ccc(cc2)c3ccccc3;
    CC(=CC1C(C(C(C(O1)CO)O)O)O)c2ccc(cc2)c3
    ccccc3    		 PARA-BIPHENYL METHYLENE C-LINKED MANNOSIDE
    40812
    VNZ    		 2 C27 H36 N2 O5 InChI=1S/C27H36N2O5/c1-28
    (17-21-11-20-14-25(33-4)2
    6(34-5)16-22(20)21)8-6-9-
    29-10-7-18-12-23(31-2)24(
    32-3)13-19(18)15-27(29)30
    /h12-14,16,21H,6-11,15,17
    H2,1-5H3/t21-/m1/s1;
    ACRHBAYQBXXRTO-OAQYLSRUSA-N    		 CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)C[C@H]3C
    c4c3cc(c(c4)OC)OC; COc1cc2CCN(CCCN(C)C[C
    @H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC; CO
    c1cc2CCN(CCCN(C)C[CH]3Cc4cc(OC)c(OC)cc34
    )C(=O)Cc2cc1OC; CN(CCCN1CCc2cc(c(cc2CC1=
    O)OC)OC)CC3Cc4c3cc(c(c4)OC)OC    		 Ivabradine;
    3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;
    3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
    40813
    VO0    		 2 C7 H16 N2 O3 InChI=1S/C7H16N2O3/c1-9-4
    (2-8)6(11)7(12)5(9)3-10/h
    4-7,10-12H,2-3,8H2,1H3/t4
    -,5-,6-,7+/m1/s1;
    NUCGMCIENZGSKH-GBNDHIKLSA-N    		 CN1[C@H](CN)[C@@H](O)[C@@H](O)[C@H]1CO;
    CN1C(C(C(C1CO)O)O)CN; CN1[C@@H]([C@H]([C
    @H]([C@H]1CO)O)O)CN; CN1[CH](CN)[CH](O)[
    CH](O)[CH]1CO    		 (2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
    40814
    VO1
    CHEMBL2430868
    ZINC000095081166    		 1 C16 H15 N3 O S InChI=1S/C16H15N3OS/c1-12
    -11-21-16(18-12)19-15-14(
    8-5-9-17-15)20-10-13-6-3-
    2-4-7-13/h2-9,11H,10H2,1H
    3,(H,17,18,19);
    LPJWCRSWBACCSH-UHFFFAOYSA-N    		 Cc1csc(Nc2ncccc2OCc3ccccc3)n1; n2cccc(OC
    c1ccccc1)c2Nc3nc(cs3)C; Cc1csc(n1)Nc2c(c
    ccn2)OCc3ccccc3    		 3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
    40815
    VO2
    CHEMBL2430855
    ZINC000095921074    		 1 C17 H17 N3 O S InChI=1S/C17H17N3OS/c1-12
    -8-15(21-10-14-6-4-3-5-7-
    14)16(18-9-12)20-17-19-13
    (2)11-22-17/h3-9,11H,10H2
    ,1-2H3,(H,18,19,20);
    QFOFZZJJRFMLKB-UHFFFAOYSA-N    		 n2cc(cc(OCc1ccccc1)c2Nc3nc(cs3)C)C; Cc1c
    nc(Nc2scc(C)n2)c(OCc3ccccc3)c1; Cc1cc(c(
    nc1)Nc2nc(cs2)C)OCc3ccccc3    		 3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
    40816
    VO3    		 1 O13 V4 InChI=1S/13O.4V/q;;;;;;;6
    *-1;;;;;
    JXIADNYSXBZKBU-UHFFFAOYSA-N    		 [O-][V](=O)([O-])O[V](=O)([O-])O[V](=O)(
    [O-])O[V](=O)([O-])[O-]; [O-][V]([O-])(=
    O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])
    ([O-])=O    		 TETRAMETAVANADATE
    40817
    VO4    		 97 O4 V InChI=1S/4O.V/q;3*-1;;
    LSGOVYNHVSXFFJ-UHFFFAOYSA-N    		 [O-][V]([O-])([O-])=O; [O-][V](=O)([O-])
    [O-]    		 VANADATE ION
    40818
    VO5
    ZINC000037022059    		 2 C9 H13 N O3 S InChI=1S/C9H13NO3S/c1-3-1
    0-14(11,12)9-7-5-4-6-8(9)
    13-2/h4-7,10H,3H2,1-2H3;
    WLSLKKLIABBOLC-UHFFFAOYSA-N    		 CCNS(=O)(=O)c1ccccc1OC; O=S(=O)(NCC)c1cc
    ccc1OC; CCN[S](=O)(=O)c1ccccc1OC    		 N-ethyl-2-methoxybenzene-1-sulfonamide
    40819
    VO6    		 1 C12 H15 As N6 O S2 InChI=1S/C12H15AsN6OS2/c1
    4-10-17-11(15)19-12(18-10
    )16-8-3-1-7(2-4-8)13-21-6
    -9(5-20)22-13/h1-4,9,20H,
    5-6H2,(H5,14,15,16,17,18,
    19)/t9-,13+/m0/s1;
    JCYZMTMYPZHVBF-TVQRCGJNSA-N    		 c1cc(ccc1Nc2nc(nc(n2)N)N)[As@@]3SC[C@@H]
    (S3)CO; Nc1nc(N)nc(Nc2ccc(cc2)[As]3SC[CH
    ](CO)S3)n1; Nc1nc(N)nc(Nc2ccc(cc2)[As@@]
    3SC[C@H](CO)S3)n1; c1cc(ccc1Nc2nc(nc(n2)
    N)N)[As]3SCC(S3)CO    		 [(2~{R},4~{S})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
    40820
    VO7
    CHEMBL3353411
    ZINC000147059673    		 4 C27 H31 N7 O2 InChI=1S/C27H31N7O2/c1-6-
    26(35)30-22-15-23(25(36-5
    )16-24(22)34(4)14-13-33(2
    )3)32-27-28-12-11-21(31-2
    7)19-17-29-20-10-8-7-9-18
    (19)20/h6-12,15-17,29H,1,
    13-14H2,2-5H3,(H,30,35)(H
    ,28,31,32);
    IQNVEOMHJHBNHC-UHFFFAOYSA-N    		 COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc
    c(n2)c3c[nH]c4ccccc34; CN(C)CCN(C)c1cc(c
    (cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc
    4)OC; c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c
    3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C    		 N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide;
    AZ5104
    40821
    VO8    		 1 C29 H23 N3 O4 InChI=1S/C29H23N3O4/c1-2-
    28(33)32-24-10-4-3-9-23(2
    4)31(29(32)34)16-17-35-26
    -11-5-6-12-27(26)36-25-13
    -7-8-21-18-20(19-30)14-15
    -22(21)25/h3-15,18H,2,16-
    17H2,1H3;
    LHEUAVBYYKCINL-UHFFFAOYSA-N    		 CCC(=O)N1c2ccccc2N(C1=O)CCOc3ccccc3Oc4cc
    cc5c4ccc(c5)C#N; N#Cc1ccc2c(c1)cccc2Oc1c
    cccc1OCCN1c2ccccc2N(C(=O)CC)C1=O; CCC(=O
    )N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#
    N)c5ccccc15    		 5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile
    40822
    VO9
    ZINC000036129980    		 2 C10 H13 N O2 S InChI=1S/C10H13NO2S/c12-6
    -5-11(8-3-4-8)10(13)9-2-1
    -7-14-9/h1-2,7-8,12H,3-6H
    2;
    SOFDWZUMJONKNV-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)N(CCO)C2CC2; O=C(N(CCO)C1C
    C1)c1cccs1; OCCN(C1CC1)C(=O)c2sccc2    		 N-cyclopropyl-N-(2-hydroxyethyl)thiophene-2-carboxamide
    40823
    VOA    		 20 C20 H19 Cl N4 O2 InChI=1S/C20H19ClN4O2/c1-
    12(20(26)25-15-3-5-19(21)
    23-10-15)24-14-2-4-18-17(
    8-14)16-6-7-27-11-13(16)9
    -22-18/h2-5,8-10,12,24H,6
    -7,11H2,1H3,(H,25,26)/t12
    -/m0/s1;
    KABILIUXKOMPNU-LBPRGKRZSA-N    		 CC(C(=O)Nc1ccc(nc1)Cl)Nc2ccc3c(c2)c4c(cn
    3)COCC4; C[C@@H](C(=O)Nc1ccc(nc1)Cl)Nc2c
    cc3c(c2)c4c(cn3)COCC4; C[CH](Nc1ccc2ncc3
    COCCc3c2c1)C(=O)Nc4ccc(Cl)nc4; Clc1ccc(c
    n1)NC(=O)C(C)Nc1cc2c3CCOCc3cnc2cc1; C[C@
    H](Nc1ccc2ncc3COCCc3c2c1)C(=O)Nc4ccc(Cl)
    nc4    		 N-(6-chloropyridin-3-yl)-N~2~-(1,4-dihydro-2H-pyrano[3,4-c]quinolin-9-yl)-L-alaninamide
    40824
    VOB    		 1 C12 H18 N2 O3 InChI=1S/C12H18N2O3/c1-3-
    13(4-2)9-10-17-12-7-5-11(
    6-8-12)14(15)16/h5-8H,3-4
    ,9-10H2,1-2H3/q+4;
    WUOVDRBJVQQBFM-UHFFFAOYSA-N    		 CCN(CC)CCOc1ccc(cc1)[N+4](=O)=O ~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine
    40825
    VOC    		 1 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c1-2-
    10-4-3-5-11-14(10)18-19-1
    5(11)16(21)20-7-6-13-12(8
    -20)17-9-22-13/h3-5,9H,2,
    6-8H2,1H3,(H,18,19);
    JCOAMLYFOYJAMQ-UHFFFAOYSA-N    		 CCc1cccc2c([nH]nc12)C(=O)N3CCc4ocnc4C3;
    CCc1cccc2c1n[nH]c2C(=O)N3CCc4c(nco4)C3    		 6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone
    40826
    VOD    		 1 C9 H10 O3 S InChI=1S/C9H10O3S/c1-2-8-
    3-5-9(6-4-8)7-13(10,11)12
    /h2-6H,1,7H2,(H,10,11,12);
    SDXKWPVFZWZYNK-UHFFFAOYSA-N    		 O=S(=O)(O)Cc1ccc(cc1)\C=C; C=Cc1ccc(cc1)
    CS(=O)(=O)O; O[S](=O)(=O)Cc1ccc(C=C)cc1    		 (4-VINYLPHENYL)METHANESULFONIC ACID
    40827
    VOE
    ZINC000001598924    		 1 C10 H15 N InChI=1S/C10H15N/c1-2-9(8
    -11)10-6-4-3-5-7-10/h3-7,
    9H,2,8,11H2,1H3/t9-/m0/s1;
    PLWALTDUYKDGRF-VIFPVBQESA-N    		 CC[C@@H](CN)c1ccccc1; NCC(CC)c1ccccc1; C
    C[CH](CN)c1ccccc1; CCC(CN)c1ccccc1    		 (2R)-2-phenylbutan-1-amine
    40828
    VOF    		 1 C10 H8 F2 N3 O InChI=1S/C10H8F2N3O/c11-1
    0(15-7-14(12)6-13-15)9(16
    )8-4-2-1-3-5-8/h1-7,10H/t
    10-/m0/s1;
    RVNIFDQWHFAHJY-JTQLQIEISA-N    		 F[CH](n1c[n](F)cn1)C(=O)c2ccccc2; c1ccc(
    cc1)C(=O)[C@H](N2C=[N](C=N2)F)F; F[C@@H]
    (n1c[n](F)cn1)C(=O)c2ccccc2; c1ccc(cc1)C
    (=O)C(N2C=[N](C=N2)F)F    		 (2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone
    40829
    VOG
    CHEMBL476960
    DB04878
    ZINC000003788703    		 4 C10 H21 N O7 InChI=1S/C10H21NO7/c12-2-
    5(3-13)11-6-1-10(18,4-14)
    9(17)8(16)7(6)15/h5-9,11-
    18H,1-4H2/t6-,7-,8+,9-,10
    -/m0/s1;
    FZNCGRZWXLXZSZ-CIQUZCHMSA-N    		 OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H]
    (O)[C@H]1O; C1C(C(C(C(C1(CO)O)O)O)O)NC(C
    O)CO; C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1
    (CO)O)O)O)O)NC(CO)CO; C1(CC(C(C(C1O)O)O)
    NC(CO)CO)(O)CO; OCC(CO)N[CH]1C[C](O)(CO)
    [CH](O)[CH](O)[CH]1O    		 (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;
    voglibose
    40830
    VOH
    ZINC000000388569    		 7 C9 H12 O3 InChI=1S/C9H12O3/c1-11-8-
    4-3-7(6-10)5-9(8)12-2/h3-
    5,10H,6H2,1-2H3;
    OEGPRYNGFWGMMV-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CO; COc1ccc(CO)cc1OC Veratryl alcohol
    40831
    VOI    		 1 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c1-22
    (2)20(24)9-11-25-18-6-3-4
    -7-19(18)26-17-8-5-10-23-
    14-15(13-21)12-16(17)23/h
    3-8,10,12,14H,9,11H2,1-2H
    3;
    UENZVQQFHDXFGK-UHFFFAOYSA-N    		 CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N
    ; CN(C)C(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C
    #N; CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23
    )C#N    		 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide
    40832
    VOJ
    CHEMBL4787096    		 2 C20 H19 F N6 O InChI=1S/C20H19FN6O/c1-12
    -17(11-24-26-12)14-8-19(2
    0(22)23-10-14)28-13(2)16-
    9-15(21)4-5-18(16)27-7-3-
    6-25-27/h3-11,13H,1-2H3,(
    H2,22,23)(H,24,26)/t13-/m
    0/s1;
    NLKNKFKEIUZQIO-ZDUSSCGKSA-N    		 C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc
    3n4cccn4; n3c(c(OC(c2cc(ccc2n1cccn1)F)C)
    cc(c3)c4cnnc4C)N; Cc1c(c[nH]n1)c2cc(c(nc
    2)N)OC(C)c3cc(ccc3n4cccn4)F; Cc1c(c[nH]n
    1)c2cc(c(nc2)N)O[C@@H](C)c3cc(ccc3n4cccn
    4)F; C[C@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc
    (F)ccc3n4cccn4    		 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
    40833
    VOK
    CHEMBL450
    DB00463
    ZINC000005508997    		 1 C9 H14 N2 O3 InChI=1S/C9H14N2O3/c1-4-9
    (5-2)6(12)10-8(14)11(3)7(
    9)13/h4-5H2,1-3H3,(H,10,1
    2,14);
    FWJKNZONDWOGMI-UHFFFAOYSA-N    		 CCC1(C(=O)NC(=O)N(C1=O)C)CC; O=C1NC(=O)N
    (C)C(=O)C1(CC)CC; CCC1(CC)C(=O)NC(=O)N(C
    )C1=O    		 5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione
    40834
    VOL
    DB04383
    ZINC000000392015    		 0 C5 H13 N O InChI=1S/C5H13NO/c1-4(2)5
    (6)3-7/h4-5,7H,3,6H2,1-2H
    3/t5-/m1/s1;
    NWYYWIJOWOLJNR-RXMQYKEDSA-N    		 OCC(N)C(C)C; CC(C)[C@H](N)CO; CC(C)[CH](
    N)CO; CC(C)[C@@H](CO)N; CC(C)C(CO)N    		 L-VALINOL
    40835
    VOM
    CHEMBL4783261    		 4 C21 H18 F N5 O2 InChI=1S/C21H18FN5O2/c1-1
    2(16-11-15(22)4-6-18(16)2
    7-8-2-7-25-27)29-19-10-14
    -9-13(21(24)28)3-5-17(14)
    26-20(19)23/h2-12H,1H3,(H
    2,23,26)(H2,24,28)/t12-/m
    0/s1;
    NWHCWMITPAFCOH-LBPRGKRZSA-N    		 C[CH](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)cc
    c3n4cccn4; c1c(c(ccc1F)n2nccc2)C(Oc4c(nc
    3c(cc(cc3)C(N)=O)c4)N)C; C[C@@H](c1cc(cc
    c1n2cccn2)F)Oc3cc4cc(ccc4nc3N)C(=O)N; C[
    C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)ccc
    3n4cccn4; CC(c1cc(ccc1n2cccn2)F)Oc3cc4cc
    (ccc4nc3N)C(=O)N    		 2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide
    40836
    VON    		 5 C6 H11 N O5 InChI=1S/C6H11NO5/c8-3-2(
    6(11)12)1-7-5(10)4(3)9/h2
    -5,7-10H,1H2,(H,11,12)/t2
    -,3-,4-,5+/m0/s1;
    ZIPHSWANMLXHEB-NEEWWZBLSA-N    		 C1[C@@H]([C@@H]([C@@H]([C@H](N1)O)O)O)C(
    =O)O; O[C@H]1NC[C@@H]([C@H](O)[C@@H]1O)C
    (O)=O; C1C(C(C(C(N1)O)O)O)C(=O)O; O[CH]1
    NC[CH]([CH](O)[CH]1O)C(O)=O    		 (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
    40837
    VOO    		 2 C26 H26 F N5 O2 InChI=1S/C26H26FN5O2/c1-2
    8-22-15-21(27)13-19-14-23
    (30-24(19)22)26(34)32-10-
    6-17-4-5-18(12-20(17)16-3
    2)25(33)29-7-11-31-8-2-3-
    9-31/h2-5,8-9,12-15,28,30
    H,6-7,10-11,16H2,1H3,(H,2
    9,33);
    TWEWJYKJVHDAKD-UHFFFAOYSA-N    		 CNc1cc(cc2c1[nH]c(c2)C(=O)N3CCc4ccc(cc4C
    3)C(=O)NCCn5cccc5)F; CNc1cc(F)cc2cc([nH]
    c12)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5    		 2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
    40838
    VOP
    CHEMBL4778770    		 4 C23 H19 F N6 O3 InChI=1S/C23H19FN6O3/c1-1
    3(33-21-9-14-7-16(24)3-4-
    18(14)28-23(21)25)17-10-1
    9-15(11-27-30(19)12-22(31
    )32)8-20(17)29-6-2-5-26-2
    9/h2-11,13H,12H2,1H3,(H2,
    25,28)(H,31,32)/t13-/m0/s
    1;
    WCNGWEDHZJYDQQ-ZDUSSCGKSA-N    		 C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=
    O)ncc4cc3n5cccn5; c1c(c(cc2cnn(c12)CC(O)
    =O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N;
    C[CH](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O
    )ncc4cc3n5cccn5; CC(c1cc2c(cc1n3cccn3)cn
    n2CC(=O)O)Oc4cc5cc(ccc5nc4N)F; C[C@@H](c
    1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(cc
    c5nc4N)F    		 [6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid
    40839
    VOQ
    ZINC000041665020    		 1 C11 H19 N3 O2 InChI=1S/C11H19N3O2/c1-7-
    9(8(2)16-13-7)6-14(5)10(1
    5)11(3,4)12/h6,12H2,1-5H3;
    RELIAECMPOCXRD-UHFFFAOYSA-N    		 CN(Cc1c(C)onc1C)C(=O)C(C)(C)N; Cc1c(c(on
    1)C)CN(C)C(=O)C(C)(C)N    		 N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-L-alaninamide
    40840
    VOR
    CHEMBL638
    DB00582
    ZINC000000014864    		 12 C16 H14 F3 N5 O InChI=1S/C16H14F3N5O/c1-1
    0(15-14(19)5-20-7-22-15)1
    6(25,6-24-9-21-8-23-24)12
    -3-2-11(17)4-13(12)18/h2-
    5,7-10,25H,6H2,1H3/t10-,1
    6+/m0/s1;
    BCEHBSKCWLPMDN-MGPLVRAMSA-N    		 CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)
    O; C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3
    ccc(cc3F)F)O; C[C@@H](c1ncncc1F)[C@](O)(
    Cn2cncn2)c3ccc(F)cc3F; Fc1cncnc1C(C(O)(c
    2ccc(F)cc2F)Cn3ncnc3)C; C[CH](c1ncncc1F)
    [C](O)(Cn2cncn2)c3ccc(F)cc3F    		 Voriconazole;
    (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
    40841
    VOT    		 8 C31 H44 N6 O6 InChI=1S/C31H44N6O6/c1-4-
    21-6-10-23(11-7-21)36-37-
    24-12-8-22(9-13-24)17-28(
    41)35-29(20(3)38)31(43)34
    -26-18-25(39)15-16-32-27(
    40)14-5-19(2)33-30(26)42/
    h6-13,19-20,25-26,29,36-3
    9H,4-5,14-18H2,1-3H3,(H,3
    2,40)(H,33,42)(H,34,43)(H
    ,35,41)/t19-,20+,25-,26-,
    29-/m0/s1;
    RFGUMPPDEDFOAF-HXNWBPOKSA-N    		 CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)NC(C(C)O)C
    (=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O; CCc1ccc
    (NNc2ccc(CC(=O)N[CH]([CH](C)O)C(=O)N[CH]
    3C[CH](O)CCNC(=O)CC[CH](C)NC3=O)cc2)cc1;
    CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)N[C@@H]([
    C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O)CC[
    C@@H](NC3=O)C)O; CCc1ccc(NNc2ccc(CC(=O)N
    [C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@@H](O)
    CCNC(=O)CC[C@H](C)NC3=O)cc2)cc1    		 (2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide
    40842
    VOU    		 1 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c23-1
    5-17-14-18-19(8-5-12-25(1
    8)16-17)28-21-7-2-1-6-20(
    21)27-13-9-22(26)24-10-3-
    4-11-24/h1-2,5-8,12,14,16
    H,3-4,9-11,13H2;
    PEIZFCTZWSLJCB-UHFFFAOYSA-N    		 c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccn4c3cc(
    c4)C#N; O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc
    21)N1CCCC1; O=C(CCOc1ccccc1Oc2cccn3cc(cc
    23)C#N)N4CCCC4    		 (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile
    40843
    VOV    		 10 C35 H34 Fe N4 O6 InChI=1S/C35H36N4O6.Fe/c1
    -6-21-17(2)25-13-26-18(3)
    23(8-11-34(42)43)31(37-26
    )16-32-24(9-12-35(44)45)2
    0(5)28(39-32)15-30-22(7-1
    0-33(40)41)19(4)27(38-30)
    14-29(21)36-25;/h6,13-16H
    ,1,7-12H2,2-5H3,(H5,36,37
    ,38,39,40,41,42,43,44,45)
    ;/q;+2/p-2/b25-13-,26-13-
    ,27-14-,28-15-,29-14-,30-
    15-,31-16-,32-16-;;
    WHUQBNXBFVNCIJ-RGGAHWMASA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]
    36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=
    C(C7=C2)C)C=C)C)CCC(=O)O; CC1=C(CCC(O)=O
    )C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC
    (O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2
    )C; CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=C
    C6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C
    (CCC(O)=O)C5=CC1=N2)C    		 harderoheme (III)
    40844
    VOW
    ZINC000169743251    		 1 C8 H11 B O3 InChI=1S/C8H11BO3/c1-2-12
    -8-5-3-7(4-6-8)9(10)11/h3
    -6,10-11H,2H2,1H3;
    WRQNDLDUNQMTCL-UHFFFAOYSA-N    		 B(c1ccc(cc1)OCC)(O)O; CCOc1ccc(cc1)B(O)O (4-ethoxyphenyl)-oxidanyl-oxidanylidene-boron
    40845
    VOX    		 7 C35 H52 N6 O6 InChI=1S/C35H52N6O6/c1-23
    -10-15-27(16-11-23)40-41-
    28-17-13-26(14-18-28)8-6-
    4-5-7-9-32(45)39-33(25(3)
    42)35(47)38-30-22-29(43)2
    0-21-36-31(44)19-12-24(2)
    37-34(30)46/h10-11,13-18,
    24-25,29-30,33,40-43H,4-9
    ,12,19-22H2,1-3H3,(H,36,4
    4)(H,37,46)(H,38,47)(H,39
    ,45)/t24-,25+,29-,30-,33-
    /m0/s1;
    RLZPHOGHHZBJIN-RPQORNJFSA-N    		 Cc1ccc(cc1)NNc2ccc(cc2)CCCCCCC(=O)N[C@@H
    ]([C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O)
    CC[C@@H](NC3=O)C)O; C[C@@H](O)[C@H](NC(=
    O)CCCCCCc1ccc(NNc2ccc(C)cc2)cc1)C(=O)N[C
    @H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O; C
    c1ccc(cc1)NNc2ccc(cc2)CCCCCCC(=O)NC(C(C)
    O)C(=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O; C[CH
    ](O)[CH](NC(=O)CCCCCCc1ccc(NNc2ccc(C)cc2
    )cc1)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C
    )NC3=O    		 ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide
    40846
    VOY    		 8 C31 H30 N8 O3 InChI=1S/C31H30N8O3/c1-5-
    41-28-16-25-24(15-26(28)3
    7-30(40)7-6-11-38(3)4)31(
    21(17-32)18-33-25)36-22-8
    -9-27(20(2)13-22)42-23-10
    -12-39-29(14-23)34-19-35-
    39/h6-10,12-16,18-19H,5,1
    1H2,1-4H3,(H,33,36)(H,37,
    40)/b7-6+;
    XBWYQGMQBNVPMF-VOTSOKGWSA-N    		 CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)
    c(C)c3)c2cc1NC(=O)/C=C/CN(C)C; CCOc2cc1n
    cc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(
    c(cc3)Oc5cc4ncnn4cc5)C)C#N; CCOc1cc2c(cc
    1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3
    )C)Oc4ccn5c(c4)ncn5; CCOc1cc2c(cc1NC(=O)
    /C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc
    4ccn5c(c4)ncn5; CCOc1cc2ncc(C#N)c(Nc3ccc
    (Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)C=CCN(
    C)C    		 (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
    40847
    VOZ    		 2 C21 H21 N3 O InChI=1S/C21H21N3O/c25-21
    (24-9-1-2-17-12-22-8-7-18
    (17)13-24)20-11-16-6-5-15
    (14-3-4-14)10-19(16)23-20
    /h5-8,10-12,14,23H,1-4,9,
    13H2;
    FOEUSFMNKKBIIE-UHFFFAOYSA-N    		 c1cc(cc2c1cc([nH]2)C(=O)N3CCCc4cnccc4C3)
    C5CC5; O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(cc
    c4c3)C5CC5    		 (6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone
    40848
    VP0
    ZINC000000064906    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-9(1
    5)14-7-6-10-4-2-3-5-11(10
    )12(14)8-13(16)17/h2-5,12
    H,6-8H2,1H3,(H,16,17)/t12
    -/m0/s1;
    QZBDYCNMWXWQNV-LBPRGKRZSA-N    		 CC(=O)N1CCc2ccccc2[CH]1CC(O)=O; CC(=O)N1
    CCc2ccccc2[C@@H]1CC(=O)O; CC(=O)N1CCc2cc
    ccc2C1CC(=O)O; CC(=O)N1CCc2ccccc2[C@@H]1
    CC(O)=O; O=C(O)CC1c2ccccc2CCN1C(C)=O    		 [(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
    40849
    VP1    		 1 C15 H11 Cl O2 InChI=1S/C15H11ClO2/c16-1
    5(17)18-9-14-12-7-3-1-5-1
    0(12)11-6-2-4-8-13(11)14/
    h1-8,14H,9H2;
    IRXSLJNXXZKURP-UHFFFAOYSA-N    		 ClC(=O)OCC1c2ccccc2c3ccccc13; c1ccc2c(c1
    )-c3ccccc3C2COC(=O)Cl    		 Fluorenylmethyloxycarbonyl chloride
    40850
    VP2    		 1 C20 H17 F2 N3 O3 InChI=1S/C20H17F2N3O3/c21
    -19(22)12-24-20(26)7-9-27
    -17-4-1-2-5-18(17)28-16-6
    -3-8-25-13-14(11-23)10-15
    (16)25/h1-6,8,10,13,19H,7
    ,9,12H2,(H,24,26);
    PTNLADVCXMBZFS-UHFFFAOYSA-N    		 FC(F)CNC(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C
    #N; FC(F)CNC(=O)CCOc1ccccc1Oc1cccn2cc(cc
    12)C#N; c1ccc(c(c1)OCCC(=O)NCC(F)F)Oc2cc
    cn3c2cc(c3)C#N    		 3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide
    40851
    VP3
    CHEMBL3544869
    ZINC000000128838    		 1 C10 H9 F O3 InChI=1S/C10H9FO3/c11-8-3
    -1-7(2-4-8)9(12)5-6-10(13
    )14/h1-4H,5-6H2,(H,13,14);
    WUYWHIAAQYQKPP-UHFFFAOYSA-N    		 OC(=O)CCC(=O)c1ccc(F)cc1; c1cc(ccc1C(=O)
    CCC(=O)O)F; O=C(CCC(=O)O)c1ccc(F)cc1    		 4-(4-fluorophenyl)-4-oxobutanoic acid
    40852
    VP4    		 18 C21 H23 Cl N4 O2 InChI=1S/C21H23ClN4O2/c1-
    13(21(28)25-17-4-6-18(22)
    20(10-17)26(2)3)24-16-5-7
    -19-15(9-16)8-14(12-27)11
    -23-19/h4-11,13,24,27H,12
    H2,1-3H3,(H,25,28)/t13-/m
    0/s1;
    DPOWTSNHUDZSRA-ZDUSSCGKSA-N    		 CC(C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2
    )cc(cn3)CO; C[C@@H](C(=O)Nc1ccc(c(c1)N(C
    )C)Cl)Nc2ccc3c(c2)cc(cn3)CO; C[CH](Nc1cc
    c2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C
    ; CN(c1cc(ccc1Cl)NC(=O)C(C)Nc2ccc3c(c2)c
    c(cn3)CO)C; C[C@H](Nc1ccc2ncc(CO)cc2c1)C
    (=O)Nc3ccc(Cl)c(c3)N(C)C    		 N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
    40853
    VP5    		 3 C6 H11 N O5 InChI=1S/C6H11NO5/c8-4-3(
    5(9)10)1-7-2-6(4,11)12/h3
    -4,7-8,11-12H,1-2H2,(H,9,
    10)/t3-,4+/m0/s1;
    VJJFPBNJYGLWRR-IUYQGCFVSA-N    		 C1C(C(C(CN1)(O)O)O)C(=O)O; C1[C@@H]([C@H
    ](C(CN1)(O)O)O)C(=O)O; O[CH]1[CH](CNCC1(
    O)O)C(O)=O; O[C@@H]1[C@H](CNCC1(O)O)C(O)
    =O    		 (3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
    40854
    VP6    		 2 C21 H23 F N4 O2 InChI=1S/C21H23FN4O2/c1-2
    1(2,28)14-6-5-12-8-17(25-
    16(12)9-14)20(27)26-7-3-4
    -13-10-24-19(23)18(22)15(
    13)11-26/h5-6,8-10,25,28H
    ,3-4,7,11H2,1-2H3,(H2,23,
    24);
    GKQSKUWMVJZQIF-UHFFFAOYSA-N    		 CC(C)(c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(
    c(c4C3)F)N)O; CC(C)(O)c1ccc2cc([nH]c2c1)
    C(=O)N3CCCc4cnc(N)c(F)c4C3    		 (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone
    40855
    VP7
    CHEMBL2334586
    ZINC000095589024    		 2 C20 H20 N4 O InChI=1S/C20H20N4O/c1-20(
    2,25)9-8-12-6-7-15-14(10-
    12)17-16(23-15)5-3-4-13-1
    1-22-19(21)24-18(13)17/h6
    -7,10-11,23,25H,3-5H2,1-2
    H3,(H2,21,22,24);
    DGLFSNZWRYADFC-UHFFFAOYSA-N    		 n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O
    )cc4; CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)
    nc4c3c2c1; CC(C)(C#Cc1ccc2c(c1)c-3c([nH]
    2)CCCc4c3nc(nc4)N)O    		 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
    40856
    VP8
    ZINC000169743510    		 0 C8 H11 B O3 InChI=1S/C8H11BO3/c1-2-12
    -8-5-3-4-7(6-8)9(10)11/h3
    -6,10-11H,2H2,1H3;
    CHCWUTJYLUBETR-UHFFFAOYSA-N    		 B(c1cccc(c1)OCC)(O)O; CCOc1cccc(c1)B(O)O (3-ethoxyphenyl)boronic acid
    40857
    VP9    		 1 C14 H13 N3 O5 InChI=1S/C14H13N3O5/c1-22
    -8-4-2-6(15)10-11(8)14(21
    )17(13(10)20)7-3-5-9(18)1
    6-12(7)19/h2,4,7H,3,5,15H
    2,1H3,(H,16,18,19)/t7-/m0
    /s1;
    JQKAGYPIPZUGHW-ZETCQYMHSA-N    		 COc1ccc(c2c1C(=O)N(C2=O)[C@H]3CCC(=O)NC3
    =O)N; COc1ccc(N)c2C(=O)N([C@H]3CCC(=O)NC
    3=O)C(=O)c12; COc1ccc(N)c2C(=O)N([CH]3CC
    C(=O)NC3=O)C(=O)c12; COc1ccc(c2c1C(=O)N(
    C2=O)C3CCC(=O)NC3=O)N    		 4-azanyl-2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-7-methoxy-isoindole-1,3-dione
    40858
    VPA
    ZINC000098209533    		 3 C19 H28 N2 O9 InChI=1S/C19H28N2O9/c20-1
    2(6-9-4-2-1-3-5-9)21-18-1
    6(26)15(25)14(24)11(30-18
    )8-29-19-17(27)13(23)10(2
    2)7-28-19/h1-5,10-11,13-1
    9,22-27H,6-8H2,(H2,20,21)
    /t10-,11-,13+,14-,15+,16-
    ,17-,18-,19+/m1/s1;
    SKGTWJNDCFMXKU-GZDQRYBESA-N    		 O[CH]1CO[CH](OC[CH]2O[CH](NC(=N)Cc3ccccc
    3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O; O[
    C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)Cc3
    ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O
    )[C@H]1O; c1ccc(cc1)CC(=N)NC2C(C(C(C(O2)
    COC3C(C(C(CO3)O)O)O)O)O)O; [H]/N=C(\Cc1c
    cccc1)/N[C@H]2[C@@H]([C@H]([C@@H]([C@H](
    O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O
    )O)O)O; O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O)
    C(O)C2O)C3OCC(O)C(O)C3O    		 2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine;
    2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e thanimidamide
    40859
    VPB    		 1 C22 H21 N3 O4 InChI=1S/C22H21N3O4/c23-1
    5-17-14-18-19(6-3-8-25(18
    )16-17)29-21-5-2-1-4-20(2
    1)28-11-7-22(26)24-9-12-2
    7-13-10-24/h1-6,8,14,16H,
    7,9-13H2;
    QXEAIZYIBWVAEX-UHFFFAOYSA-N    		 O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCO
    CC4; O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)
    N1CCOCC1; c1ccc(c(c1)OCCC(=O)N2CCOCC2)Oc
    3cccn4c3cc(c4)C#N    		 (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile
    40860
    VPC    		 2 C32 H16 Ga N8 InChI=1S/C32H16N8.Ga/c1-2
    -10-18-17(9-1)25-33-26(18
    )38-28-21-13-5-6-14-22(21
    )30(35-28)40-32-24-16-8-7
    -15-23(24)31(36-32)39-29-
    20-12-4-3-11-19(20)27(34-
    29)37-25;/h1-16H;/q-2;+2;
    WBSOKGMOXCALAG-UHFFFAOYSA-N    		 c1ccc2c(c1)c3n4c2N=C5c6ccccc6C7=[N]5[Ga]
    48N9C(=NC1=[N]8C(=N3)c2c1cccc2)c1ccccc1C
    9=N7; [Ga]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N
    =C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccc
    cc4%10    		 Phthalocyanine containing GA;
    Gallium(III)-phthalocyanine
    40861
    VPD
    CHEMBL4764985    		 4 C19 H29 Cl N5 O9 P InChI=1S/C19H29ClN5O9P/c1
    -32-9-19(8-26,35(29,30)31
    )33-7-12-13(27)14(28)17(3
    4-12)25-16-11(6-21-25)15(
    23-18(20)24-16)22-10-4-2-
    3-5-10/h6,10,12-14,17,26-
    28H,2-5,7-9H2,1H3,(H,22,2
    3,24)(H2,29,30,31)/t12-,1
    3-,14-,17-,19-/m1/s1;
    BQCRMLSBGAKPFW-RTPDKIPNSA-N    		 COCC(CO)(OCC1C(C(C(O1)n2c3c(cn2)c(nc(n3)
    Cl)NC4CCCC4)O)O)P(=O)(O)O; COC[C@](CO)(O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3c(N
    C4CCCC4)nc(Cl)nc23)[P](O)(O)=O; C(CO)(OC
    C1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4
    )O)O)(COC)P(=O)(O)O; COC[C](CO)(OC[CH]1O
    [CH]([CH](O)[CH]1O)n2ncc3c(NC4CCCC4)nc(C
    l)nc23)[P](O)(O)=O; COC[C@](CO)(OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2c3c(cn2)c(nc(n3
    )Cl)NC4CCCC4)O)O)P(=O)(O)O    		 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    OP-0105244
    40862
    VPE
    ZINC000000544774    		 2 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c1-6(
    5-8(13)14)4-7(12)11-9-10-
    2-3-15-9/h2-3,6H,4-5H2,1H
    3,(H,13,14)(H,10,11,12)/t
    6-/m0/s1;
    XBVSCWDDCLBNGM-LURJTMIESA-N    		 C[C@@H](CC(=O)Nc1nccs1)CC(=O)O; O=C(CC(C
    )CC(=O)O)Nc1nccs1; CC(CC(=O)Nc1nccs1)CC(
    =O)O; C[C@H](CC(O)=O)CC(=O)Nc1sccn1; C[C
    H](CC(O)=O)CC(=O)Nc1sccn1    		 (3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid
    40863
    VPF
    ZINC000098209534    		 2 C22 H32 N3 O8 P InChI=1S/C22H32N3O8P/c1-1
    4(2)20(23-17(26)10-11-19(
    27)28)22(30)25-12-6-9-16(
    25)21(29)24-18(34(31,32)3
    3)13-15-7-4-3-5-8-15/h3-5
    ,7-8,14,16,18,20H,6,9-13H
    2,1-2H3,(H,23,26)(H,24,29
    )(H,27,28)(H2,31,32,33)/t
    16-,18-,20-/m0/s1;
    KPGFVOVOBVGIMY-QRFRQXIXSA-N    		 CC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)P(=
    O)(O)O)NC(=O)CCC(=O)O; CC(C)[C@H](NC(=O)
    CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc2
    ccccc2)[P](O)(O)=O; CC(C)[C@@H](C(=O)N1C
    CC[C@H]1C(=O)N[C@H](Cc2ccccc2)P(=O)(O)O)
    NC(=O)CCC(=O)O; CC(C)[CH](NC(=O)CCC(O)=O
    )C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[P]
    (O)(O)=O; O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N
    (C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2    		 N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
    40864
    VPG
    CHEMBL4785716    		 2 C18 H20 Cl2 N5 O7 P InChI=1S/C18H20Cl2N5O7P/c
    19-11-4-2-1-3-9(11)5-21-1
    5-10-6-22-25(16(10)24-18(
    20)23-15)17-14(27)13(26)1
    2(32-17)7-31-8-33(28,29)3
    0/h1-4,6,12-14,17,26-27H,
    5,7-8H2,(H,21,23,24)(H2,2
    8,29,30)/t12-,13-,14-,17-
    /m1/s1;
    VAGWGCSOWAKFTM-VMUDFCTBSA-N    		 c1ccc(c(c1)CNc2c3cnn(c3nc(n2)Cl)C4C(C(C(
    O4)COCP(=O)(O)O)O)O)Cl; c1ccc(c(c1)CNc2c
    3cnn(c3nc(n2)Cl)[C@H]4[C@@H]([C@@H]([C@H
    ](O4)COCP(=O)(O)O)O)O)Cl; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c(
    NCc4ccccc4Cl)nc(Cl)nc23; c1(c(cccc1)CNc2
    c3c(nc(n2)Cl)n(nc3)C4C(C(C(COCP(=O)(O)O)
    O4)O)O)Cl; O[CH]1[CH](O)[CH](O[CH]1COC[P
    ](O)(O)=O)n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc2
    3    		 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    40865
    VPH    		 1 C8 H14 O6 InChI=1S/C8H14O6/c1-13-8(
    12)5-2-4(10)7(11)6(3-9)14
    -5/h4-7,9-11H,2-3H2,1H3/t
    4-,5-,6-,7-/m1/s1;
    GCROCZNWGKBWPY-DBRKOABJSA-N    		 COC(=O)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C
    O)O1; COC(=O)[CH]1C[CH](O)[CH](O)[CH](CO
    )O1; COC(=O)C1CC(C(C(O1)CO)O)O; COC(=O)[
    C@H]1C[C@H]([C@H]([C@H](O1)CO)O)O    		 methyl (2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxylate
    40866
    VPI    		 2 C17 H34 N3 O8 P InChI=1S/C17H34N3O8P/c1-1
    3(21)18-9-6-4-5-7-10-19-1
    4(22)8-11-20-16(24)15(23)
    17(2,3)12-28-29(25,26)27/
    h15,23H,4-12H2,1-3H3,(H,1
    8,21)(H,19,22)(H,20,24)(H
    2,25,26,27)/t15-/m0/s1;
    KSMJRHVJQGTOAX-HNNXBMFYSA-N    		 CC(=O)NCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C
    )COP(=O)(O)O)O; CC(=O)NCCCCCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P](O)(O)=O; CC(=O)N
    CCCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O
    )O; CC(=O)NCCCCCCNC(=O)CCNC(=O)[CH](O)C(
    C)(C)CO[P](O)(O)=O    		 [(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
    40867
    VPJ    		 1 C17 H19 F N8 O S2 InChI=1S/C17H19FN8OS2/c18
    -10-3-5-11(6-4-10)21-15-2
    3-13(22-14(19)24-15)9-28-
    17-26-25-16(29-17)20-8-12
    -2-1-7-27-12/h3-6,12H,1-2
    ,7-9H2,(H,20,25)(H3,19,21
    ,22,23,24);
    YMCUEXLWILKXTO-UHFFFAOYSA-N    		 c1cc(ccc1Nc2nc(nc(n2)N)CSc3nnc(s3)NCC4CC
    CO4)F; Nc1nc(CSc2sc(NCC3CCCO3)nn2)nc(Nc4
    ccc(F)cc4)n1; c2(NCC1CCCO1)nnc(s2)SCc4nc
    (Nc3ccc(cc3)F)nc(n4)N    		 N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
    40868
    VPK
    ZINC000001668824    		 2 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-2-1
    2-8(11)10-7-4-3-5-9-6-7/h
    3-6H,2H2,1H3,(H,10,11);
    YLRSARVOZNPQKX-UHFFFAOYSA-N    		 CCOC(=O)Nc1cccnc1; O=C(OCC)Nc1cccnc1 ethyl pyridin-3-ylcarbamate
    40869
    VPL    		 1 C7 H13 N O5 InChI=1S/C7H13NO5/c8-7(12
    )4-1-3(10)6(11)5(2-9)13-4
    /h3-6,9-11H,1-2H2,(H2,8,1
    2)/t3-,4-,5-,6-/m1/s1;
    XSQZVCXBAGPICS-KVTDHHQDSA-N    		 C1[C@H]([C@H]([C@H](O[C@H]1C(=O)N)CO)O)O
    ; C1C(C(C(OC1C(=O)N)CO)O)O; NC(=O)[CH]1C
    [CH](O)[CH](O)[CH](CO)O1; NC(=O)[C@H]1C[
    C@@H](O)[C@@H](O)[C@@H](CO)O1    		 (2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxamide
    40870
    VPM
    ZINC000000389562    		 1 C7 H12 O5 InChI=1S/C7H12O5/c1-4(2)7
    (12,6(10)11)3-5(8)9/h4,12
    H,3H2,1-2H3,(H,8,9)(H,10,
    11)/t7-/m0/s1;
    BITYXLXUCSKTJS-ZETCQYMHSA-N    		 CC(C)C(CC(=O)O)(C(=O)O)O; CC(C)[C@@](CC(
    =O)O)(C(=O)O)O; CC(C)[C@@](O)(CC(O)=O)C(
    O)=O; CC(C)[C](O)(CC(O)=O)C(O)=O; O=C(O)
    C(O)(CC(=O)O)C(C)C    		 (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
    40871
    VPN    		 11 C45 H83 Br4 O13 P InChI=1S/C45H83Br4O13P/c1
    -3-5-7-9-13-19-25-34(46)3
    6(48)27-21-15-11-17-23-29
    -38(50)59-31-33(32-60-63(
    57,58)62-45-43(55)41(53)4
    0(52)42(54)44(45)56)61-39
    (51)30-24-18-12-16-22-28-
    37(49)35(47)26-20-14-10-8
    -6-4-2/h33-37,40-45,52-56
    H,3-32H2,1-2H3,(H,57,58)/
    t33-,34-,35?,36+,37?,40-,
    41-,42+,43+,44+,45-/m0/s1;
    CXUUJLFCERQNTC-GLNOFRAPSA-N    		 CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)OC[C@@
    H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@
    H]1O)O)O)O)O)OC(=O)CCCCCCCC(C(CCCCCCCC)B
    r)Br)Br)Br; CCCCCCCC[CH](Br)[CH](Br)CCCC
    CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)
    [CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCC
    CC(Br)C(Br)CCCCCCCC; CCCCCCCC[C@H](Br)[C
    @H](Br)CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)
    O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O
    )[C@H]1O)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC
    ; CCCCCCCCC(C(CCCCCCCC(=O)OCC(COP(=O)(O)
    OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC(C(
    CCCCCCCC)Br)Br)Br)Br; OP(=O)(OC1C(O)C(O)
    C(O)C(O)C1O)OCC(COC(=O)CCCCCCCC(Br)C(Br)
    CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC    		 (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
    40872
    VPP
    ZINC000098209535    		 4 C23 H29 N5 O8 S InChI=1S/C23H29N5O8S/c1-4
    -27-10-11-28(19(31)18(27)
    30)22(36)25-13(12-8-6-5-7
    -9-12)16(29)24-14(20(32)3
    3)17-26-15(21(34)35)23(2,
    3)37-17/h5-9,13-15,17,26H
    ,4,10-11H2,1-3H3,(H,24,29
    )(H,25,36)(H,32,33)(H,34,
    35)/t13-,14+,15+,17+/m1/s
    1;
    OKSUEATVFIVTFV-AESZEHBQSA-N    		 CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2N[CH]
    (C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C
    1=O; CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc
    cc2)C(=O)N[C@@H]([C@H]3N[C@H](C(S3)(C)C)
    C(=O)O)C(=O)O; O=C(NC(C(=O)O)C1SC(C(N1)C
    (=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)
    N(CC)CC3; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@
    @H]([C@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=
    O)c3ccccc3)C(=O)C1=O; CCN1CCN(C(=O)C1=O)
    C(=O)NC(c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)
    C(=O)O)C(=O)O    		 (2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    (5S)-Penicilloic Acid
    40873
    VPQ    		 1 C7 H13 N O6 InChI=1S/C7H13NO6/c8-7(13
    )6-5(12)4(11)3(10)2(1-9)1
    4-6/h2-6,9-12H,1H2,(H2,8,
    13)/t2-,3-,4+,5+,6-/m1/s1;
    UKWLGCFJAVEFPE-RWOPYEJCSA-N    		 NC(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
    ; NC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](
    O)[C@@H]1O; C(C1C(C(C(C(O1)C(=O)N)O)O)O)
    O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O
    1)C(=O)N)O)O)O)O    		 (2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide
    40874
    VPR
    CHEMBL93836
    DB04165
    ZINC000000002238    		 7 C8 H17 N O InChI=1S/C8H17NO/c1-3-5-7
    (6-4-2)8(9)10/h7H,3-6H2,1
    -2H3,(H2,9,10);
    OMOMUFTZPTXCHP-UHFFFAOYSA-N    		 O=C(N)C(CCC)CCC; CCCC(CCC)C(=O)N; CCCC(C
    CC)C(N)=O    		 2-PROPYLPENTANAMIDE;
    VALPROMIDE
    40875
    VPS    		 1 C17 H12 N6 O3 InChI=1S/C17H12N6O3/c18-9
    -10-4-6-12(7-5-10)20-16-2
    1-15(19)22-17(23-16)26-13
    -3-1-2-11(8-13)14(24)25/h
    1-8H,(H,24,25)(H3,19,20,2
    1,22,23);
    WKFGNLUJVJDVRJ-UHFFFAOYSA-N    		 Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=
    O)n1; c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc
    (C(O)=O)c3)N; c1cc(cc(c1)Oc2nc(nc(n2)Nc3
    ccc(cc3)C#N)N)C(=O)O    		 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid
    40876
    VPT    		 2 C20 H20 N6 O8 S InChI=1S/C20H20N6O8S/c1-2
    -6-32-12-5-3-4-11(7-12)19
    (29)25-35(30,31)33-8-13-1
    5(27)16(28)20(34-13)26-10
    -24-14-17(21)22-9-23-18(1
    4)26/h1,3-5,7,9-10,13,15-
    16,20,27-28H,6,8H2,(H,25,
    29)(H2,21,22,23)/t13-,15-
    ,16-,20-/m1/s1;
    CEBNTACPQUEIBR-KHTYJDQRSA-N    		 C#CCOc1cccc(c1)C(=O)NS(=O)(=O)OCC2C(C(C(
    O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)[
    CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(OCC#
    C)c4)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(OCC#
    C)c4)[C@@H](O)[C@H]3O; C#CCOc1cccc(c1)C(
    =O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H]
    (O2)n3cnc4c3ncnc4N)O)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(3-prop-2-ynoxyphenyl)carbonylsulfamate
    40877
    VPU
    CHEMBL256732
    DB08704
    ZINC000035859848    		 1 C18 H25 N3 O7 InChI=1S/C18H25N3O7/c1-2-
    3-9-13(23)20-14-16(25)15(
    24)12(10-22)27-17(14)21-2
    8-18(26)19-11-7-5-4-6-8-1
    1/h4-8,12,14-16,22,24-25H
    ,2-3,9-10H2,1H3,(H,19,26)
    (H,20,23)/b21-17-/t12-,14
    -,15-,16-/m1/s1;
    NUNQIQQEEPOGDJ-JDOAOKHLSA-N    		 CCCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C
    1=N\OC(=O)Nc2ccccc2)CO)O)O; O=C(O\N=C1/O
    C(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2; CCC
    CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NO
    C(=O)Nc2ccccc2; CCCCC(=O)NC1C(C(C(OC1=NO
    C(=O)Nc2ccccc2)CO)O)O; CCCCC(=O)N[C@@H]\
    1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O
    )Nc2ccccc2    		 [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate;
    N-Valeryl-PUGNAc
    40878
    VPV    		 0 C13 H22 N2 O7 InChI=1S/C13H22N2O7/c14-9
    (12(19)20)3-1-2-6-15-10(1
    3(21)22)7-8(16)4-5-11(17)
    18/h8-9,16H,1-7,14H2,(H,1
    7,18)(H,19,20)(H,21,22)/b
    15-10+/t8-,9+/m1/s1;
    SZZIBLQGBUJBOW-SFBSIPHCSA-N    		 C(=O)(O)C(N)CCCC/N=C(/C(O)=O)CC(CCC(=O)O
    )O; C(CC/N=C(\C[C@@H](CCC(=O)O)O)/C(=O)O
    )C[C@@H](C(=O)O)N; C(CCN=C(CC(CCC(=O)O)O
    )C(=O)O)CC(C(=O)O)N; N[C@@H](CCCCN=C(C[C
    @H](O)CCC(O)=O)C(O)=O)C(O)=O; N[CH](CCCC
    N=C(C[CH](O)CCC(O)=O)C(O)=O)C(O)=O    		 (2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
    40879
    VPW
    CHEMBL101664
    ZINC000000155174    		 1 C11 H12 Cl N InChI=1S/C11H12ClN/c12-11
    -3-1-9(2-4-11)10-5-7-13-8
    -6-10/h1-5,13H,6-8H2;
    SXOMHACGFSJBIO-UHFFFAOYSA-N    		 c1cc(ccc1C2=CCNCC2)Cl; Clc1ccc(cc1)C2=CC
    NCC2; Clc1ccc(cc1)C1=CCNCC1    		 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
    40880
    VPX
    CHEMBL493982
    DB09030
    ZINC000003925861    		 1 C29 H33 F N2 O4 InChI=1S/C29H33FN2O4/c1-3
    -35-29(34)32-23-10-11-24-
    20(14-23)15-26-27(17(2)36
    -28(26)33)25(24)12-9-22-8
    -7-19(16-31-22)18-5-4-6-2
    1(30)13-18/h4-9,12-13,16-
    17,20,23-27H,3,10-11,14-1
    5H2,1-2H3,(H,32,34)/b12-9
    +/t17-,20+,23-,24-,25+,26
    -,27+/m1/s1;
    ZBGXUVOIWDMMJE-QHNZEKIYSA-N    		 CCOC(=O)NC1CCC2C(C1)CC3C(C2C=Cc4ccc(cn4)
    c5cccc(c5)F)C(OC3=O)C; CCOC(=O)N[CH]1CC[
    CH]2[CH](C1)C[CH]3[CH]([CH](C)OC3=O)[CH]
    2C=Cc4ccc(cn4)c5cccc(F)c5; Fc1cccc(c1)c2
    ccc(nc2)\C=C\C4C3C(CC(NC(=O)OCC)CC3)CC5C
    (=O)OC(C45)C; CCOC(=O)N[C@@H]1CC[C@@H]2[
    C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/c4ccc(
    cn4)c5cccc(c5)F)[C@H](OC3=O)C; CCOC(=O)N
    [C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]
    ([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5c
    ccc(F)c5    		 ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate;
    vorapaxar
    40881
    VPY
    ZINC000027645633    		 2 C23 H38 O3 S InChI=1S/C23H38O3S/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-19-23(26)2
    7-21-22(25)20-24/h6-7,9-1
    0,12-13,15-16,22,24-25H,2
    -5,8,11,14,17-21H2,1H3/b7
    -6-,10-9-,13-12-,16-15-/t
    22-/m1/s1;
    UUOPRYPOAXYNLX-NZRYSPDRSA-N    		 CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCC(CO)O; CC
    CCCC=CCC=CCC=CCC=CCCCC(=O)SC[CH](O)CO; C
    CCCC\C=C/C\C=C/C/C=C\C\C=C/CCCC(=O)SC[C@
    H](O)CO; S(C(=O)CCC[C@H]=CC[C@H]=CCC=[C@
    H]C[C@H]=[C@H]CCCCC)CC(O)CO; CCCCC/C=C\C
    /C=C\C/C=C\C/C=C\CCCC(=O)SC[C@@H](CO)O    		 S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
    40882
    VPZ    		 2 C17 H15 Cl2 F N4 O4 S2 InChI=1S/C17H15Cl2FN4O4S2
    /c18-8-3-7(4-9(19)12(8)20
    )30-17-15(27)13(14(26)11(
    6-25)28-17)24-5-10(22-23-
    24)16-21-1-2-29-16/h1-5,1
    1,13-15,17,25-27H,6H2/t11
    -,13+,14+,15-,17-/m1/s1;
    QJQNWNOQNZZJCB-YNIRGQLTSA-N    		 c1csc(n1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@
    @H]([C@@H]3O)Sc4cc(c(c(c4)Cl)F)Cl)CO)O;
    c1csc(n1)c2cn(nn2)C3C(C(OC(C3O)Sc4cc(c(c
    (c4)Cl)F)Cl)CO)O; OC[C@H]1O[C@H](Sc2cc(C
    l)c(F)c(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc
    (nn3)c4sccn4; OC[CH]1O[CH](Sc2cc(Cl)c(F)
    c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4sc
    cn4    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
    40883
    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
    40884
    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
    40885
    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
    40886
    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
    40887
    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
    40888
    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
    40889
    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
    40890
    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
    40891
    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
    40892
    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
    40893
    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
    40894
    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
    40895
    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
    40896
    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
    40897
    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
    40898
    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
    40899
    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
    40900
    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
    40901
    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
    40902
    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
    40903
    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
    40904
    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
    40905
    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
    40906
    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
    40907
    VQR    		 2 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
    40908
    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
    40909
    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
    40910
    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
    40911
    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
    40912
    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
    40913
    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
    40914
    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
    40915
    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
    40916
    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
    40917
    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
    40918
    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
    40919
    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
    40920
    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
    40921
    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;
    40922
    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
    40923
    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
    40924
    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
    40925
    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
    40926
    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
    40927
    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
    40928
    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
    40929
    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
    40930
    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
    40931
    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
    40932
    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
    40933
    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
    40934
    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
    40935
    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
    40936
    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
    40937
    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
    40938
    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
    40939
    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
    40940
    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
    40941
    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
    40942
    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
    40943
    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
    40944
    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
    40945
    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
    40946
    VRW    		 3 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    		 Nanvuranlat;
    (2~{S})-2-azanyl-3-[4-[(5-azanyl-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
    40947
    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
    40948
    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
    40949
    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
    40950
    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
    40951
    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
    40952
    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
    40953
    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
    40954
    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
    40955
    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
    40956
    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
    40957
    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
    40958
    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
    40959
    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
    40960
    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
    40961
    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
    40962
    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
    40963
    VSE
    CHEMBL45177
    ZINC000100798339    		 9 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
    40964
    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
    40965
    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
    40966
    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
    40967
    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
    40968
    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
    40969
    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
    40970
    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
    40971
    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
    40972
    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
    40973
    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
    40974
    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
    40975
    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
    40976
    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
    40977
    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
    40978
    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
    40979
    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
    40980
    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
    40981
    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
    40982
    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)
    40983
    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
    40984
    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
    40985
    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
    40986
    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
    40987
    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
    40988
    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
    40989
    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
    40990
    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
    40991
    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
    40992
    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
    40993
    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
    40994
    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
    40995
    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
    40996
    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
    40997
    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
    40998
    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
    40999
    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
    41000
    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
    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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