Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • 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 ";".

    • << < 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41001
    VTK    		 1 C20 H25 N3 O5 S2 InChI=1S/C20H25N3O5S2/c1-
    22(29(2,25)26)19-9-5-4-8-
    18(19)20(24)21-16-10-12-1
    7(13-11-16)30(27,28)23-14
    -6-3-7-15-23/h4-5,8-13H,3
    ,6-7,14-15H2,1-2H3,(H,21,
    24);
    WMMQKHOYQUOGHM-UHFFFAOYSA-N    		 CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3
    CCCCC3)[S](C)(=O)=O; CN(c1ccccc1C(=O)Nc2
    ccc(cc2)S(=O)(=O)N3CCCCC3)S(=O)(=O)C    		 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide
    41002
    VTL
    CHEMBL3747068
    ZINC000000388293    		 2 C9 H12 O3 InChI=1S/C9H12O3/c1-12-9-
    6-7(4-5-10)2-3-8(9)11/h2-
    3,6,10-11H,4-5H2,1H3;
    XHUBSJRBOQIZNI-UHFFFAOYSA-N    		 COc1cc(ccc1O)CCO; COc1cc(CCO)ccc1O; Oc1c
    cc(cc1OC)CCO    		 4-(2-hydroxyethyl)-2-methoxyphenol
    41003
    VTM    		 2 C22 H25 F3 N5 O3 P S InChI=1S/C22H25F3N5O3PS/c
    1-34(31,32)33-12-13-3-4-1
    9(35-2)18(5-13)28-21-16(7
    -26)17(22(23,24)25)6-20(2
    9-21)30-10-14-8-27-9-15(1
    4)11-30/h3-6,14-15,27H,8-
    12H2,1-2H3,(H,28,29)(H,31
    ,32)/t14-,15+;
    NSLCTDAHCNFOEO-GASCZTMLSA-N    		 CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3CC4
    CNCC4C3)C(F)(F)F)C#N)SC; CSc1ccc(CO[P](C
    )(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@
    @H]4CNC[C@@H]4C3; CP(=O)(O)OCc1ccc(c(c1)
    Nc2c(c(cc(n2)N3C[C@H]4CNC[C@H]4C3)C(F)(F
    )F)C#N)SC; CSc1ccc(CO[P](C)(O)=O)cc1Nc2n
    c(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3    		 [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid
    41004
    VTN    		 1 C18 H14 Cl2 N2 O2 InChI=1S/C18H14Cl2N2O2/c1
    -2-18(23)22-6-5-12-3-4-16
    (20)17(9-12)24-15-8-13(11
    -21)7-14(19)10-15/h2-4,7-
    10H,1,5-6H2,(H,22,23);
    NTQXELUQORLKIR-UHFFFAOYSA-N    		 Clc1cc(Oc2cc(CCNC(=O)C=C)ccc2Cl)cc(c1)C#
    N; Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(=O
    )C=C; C=CC(=O)NCCc1ccc(c(c1)Oc2cc(cc(c2)
    Cl)C#N)Cl    		 N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}prop-2-enamide
    41005
    VTO
    ZINC000019735565    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-2-1
    2-8(11)6-3-4-10-7(9)5-6/h
    3-5H,2H2,1H3,(H2,9,10);
    XVBZFXZNJAFCHL-UHFFFAOYSA-N    		 Nc1cc(ccn1)C(=O)OCC; CCOC(=O)c1ccnc(c1)N
    ; CCOC(=O)c1ccnc(N)c1    		 ethyl 2-aminopyridine-4-carboxylate
    41006
    VTP
    ZINC000062227961    		 1 C40 H68 O7 P2 InChI=1S/C40H68O7P2/c1-33
    (2)17-10-18-34(3)19-11-20
    -35(4)21-12-22-36(5)23-13
    -24-37(6)25-14-26-38(7)27
    -15-28-39(8)29-16-30-40(9
    )31-32-46-49(44,45)47-48(
    41,42)43/h17,19,21,23,25,
    27,29,31H,10-16,18,20,22,
    24,26,28,30,32H2,1-9H3,(H
    ,44,45)(H2,41,42,43)/b34-
    19+,35-21+,36-23-,37-25-,
    38-27-,39-29-,40-31-;
    IKKLDISSULFFQO-MXWMMQQISA-N    		 CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(\C)=C/CCC
    (\C)=C/CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CO[
    P](O)(=O)O[P](O)(O)=O; CC(=CCCC(=CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)
    OP(=O)(O)O)C)C)C)C)C)C)C)C; CC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O; CC(
    =CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=
    C\CC/C(=C\CC/C(=C\CO[P@@](=O)(O)OP(=O)(O
    )O)/C)/C)/C)/C)/C)/C)/C)C; O=P(O)(O)OP(=
    O)(OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(
    /C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(
    /C)C)O    		 (2Z,6Z,10Z,14Z,18Z,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate
    41007
    VTQ
    CHEMBL1223852
    DB14094
    ZINC000008214693    		 8 C29 H50 O3 InChI=1S/C29H50O3/c1-20(2
    )12-9-13-21(3)14-10-15-22
    (4)16-11-18-29(8,32)19-17
    -26-25(7)27(30)23(5)24(6)
    28(26)31/h20-22,32H,9-19H
    2,1-8H3/t21-,22-,29-/m1/s
    1;
    LTVDFSLWFKLJDQ-IEOSBIPESA-N    		 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)
    (O)CCC1=C(C)C(=O)C(=C(C)C1=O)C; O=C1C(=C
    (C(=O)C(=C1CCC(O)(C)CCCC(C)CCCC(C)CCCC(C
    )C)C)C)C; CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(
    CCCC(C)CCCC(C)CCCC(C)C)O)C; CC(C)CCC[CH]
    (C)CCC[CH](C)CCC[C](C)(O)CCC1=C(C)C(=O)C
    (=C(C)C1=O)C; CC1=C(C(=O)C(=C(C1=O)C)CC[
    C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
    )C    		 RRR-ALPHA-TOCOPHERYLQUINONE
    41008
    VTR    		 0 C22 H20 Br2 N2 O6 InChI=1S/C22H20Br2N2O6/c2
    3-16-15(17(24)20(29)21(30
    )19(16)28)18(27)14-10-12-
    9-11(3-4-13(12)32-14)22(3
    1)25-5-8-26-6-1-2-7-26/h3
    -4,9-10,28-30H,1-2,5-8H2,
    (H,25,31);
    IZFDDCJWJDARBQ-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c
    (c(c(c(c4Br)O)O)O)Br; Oc1c(O)c(Br)c(c(Br
    )c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4    		 2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide
    41009
    VTS    		 1 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -3-19(24)23(2)6-7-25-15-4
    -5-17(21)18(11-15)26-16-9
    -13(12-22)8-14(20)10-16/h
    3-5,8-11H,1,6-7H2,2H3;
    MYJVBQAXXKBPNA-UHFFFAOYSA-N    		 Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)OCCN(C)C(=
    O)C=C; CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C
    #N)Cl)C(=O)C=C; CN(CCOc1ccc(Cl)c(Oc2cc(C
    l)cc(c2)C#N)c1)C(=O)C=C    		 N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
    41010
    VTT
    ZINC000002576189    		 3 C6 H8 N2 O S InChI=1S/C6H8N2OS/c1-4-2-
    3-10-5(4)6(9)8-7/h2-3H,7H
    2,1H3,(H,8,9);
    MVROGAXPQMISQI-UHFFFAOYSA-N    		 Cc1ccsc1C(=O)NN; O=C(NN)c1sccc1C 3-methylthiophene-2-carbohydrazide
    41011
    VTU    		 2 C16 H20 N2 O6 V InChI=1S/2C8H11NO2.2O.V/c
    2*1-3-6-8(11)7(10)4-5-9(6
    )2;;;/h2*4-5,11H,3H2,1-2H
    3;;;/q;;;;+4/p-2;
    AZLTYIAFEATFKJ-UHFFFAOYSA-L    		 CCC1=C2C(=[O-][V+4]3(=O)(=O)(O2)[O-]=C4C
    =CN(C(=C4O3)CC)C)C=CN1C; CCC1=C2O[V+4]3(
    =O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2
    C=CN1C    		 bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2;
    2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
    41012
    VTV    		 1 C19 H16 Cl2 N2 O2 InChI=1S/C19H16Cl2N2O2/c1
    -3-19(24)23(2)7-6-13-4-5-
    17(21)18(10-13)25-16-9-14
    (12-22)8-15(20)11-16/h3-5
    ,8-11H,1,6-7H2,2H3;
    PBOUIGVVAWCXLX-UHFFFAOYSA-N    		 Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCN(C)C(=O
    )C=C; CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N
    )c1)C(=O)C=C; CN(CCc1ccc(c(c1)Oc2cc(cc(c
    2)Cl)C#N)Cl)C(=O)C=C    		 N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide
    41013
    VTW
    CHEMBL4089780
    ZINC000000167630    		 3 C10 H7 N O3 InChI=1S/C10H7NO3/c12-10(
    13)9-6-8(11-14-9)7-4-2-1-
    3-5-7/h1-6H,(H,12,13);
    YGTFDJRCCBKLDM-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(on2)C(=O)O; O=C(O)c1cc(no
    1)c1ccccc1; OC(=O)c1onc(c1)c2ccccc2    		 3-phenyl-1,2-oxazole-5-carboxylic acid
    41014
    VTX    		 30 C18 H22 N2 S InChI=1S/C18H22N2S/c1-14-
    7-8-17(15(2)13-14)21-18-6
    -4-3-5-16(18)20-11-9-19-1
    0-12-20/h3-8,13,19H,9-12H
    2,1-2H3;
    YQNWZWMKLDQSAC-UHFFFAOYSA-N    		 Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1; Cc1ccc(
    c(c1)C)Sc2ccccc2N3CCNCC3    		 Vortioxetine;
    1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;
    1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine
    41015
    VTY
    ZINC000014490246    		 2 C5 H6 O3 InChI=1S/C5H6O3/c1-3-2-4(
    6)8-5(3)7/h2,4,6H,1H3/t4-
    /m0/s1;
    HQIZYPQNJWENRT-BYPYZUCNSA-N    		 CC1=C[CH](O)OC1=O; CC1=CC(OC1=O)O; CC1=C
    [C@H](OC1=O)O; CC1=C[C@@H](O)OC1=O    		 (5S)-5-hydroxy-3-methylfuran-2(5H)-one
    41016
    VTZ    		 2 C8 H10 N O6 V InChI=1S/C8H11NO2.4O.V/c1
    -3-6-8(11)7(10)4-5-9(6)2;
    ;;;;/h4-5,11H,3H2,1-2H3;;
    ;;;/q;;3*-1;+4/p-1;
    PNFKDCNTOXLWCD-UHFFFAOYSA-M    		 CCC1=C2C(=[O-][V+4](=O)(O2)([O-])([O-])[
    O-])C=CN1C; CCC1=C2O[V+4]([O-])([O-])([O
    -])(=O)[O-]=C2C=CN1C    		 1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4
    41017
    VU0    		 2 C8 H13 N O2 InChI=1S/C8H13NO2/c9-8(7(
    10)11)4-5-1-2-6(8)3-5/h5-
    6H,1-4,9H2,(H,10,11)/t5-,
    6+,8-/m1/s1;
    MPUVBVXDFRDIPT-GKROBHDKSA-N    		 C1C[C@H]2C[C@@H]1C[C@@]2(C(=O)O)N; N[C]1
    (C[CH]2CC[CH]1C2)C(O)=O; N[C@@]1(C[C@@H]
    2CC[C@H]1C2)C(O)=O; C1CC2CC1CC2(C(=O)O)N    		 (1~{S},2~{R},4~{R})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid
    41018
    VU1
    ZINC000000814066    		 0 C13 H17 N O2 InChI=1S/C13H17NO2/c15-13
    (16)12-6-4-11(5-7-12)10-1
    4-8-2-1-3-9-14/h4-7H,1-3,
    8-10H2,(H,15,16);
    RNCCMTVMMFUIKR-UHFFFAOYSA-N    		 OC(=O)c1ccc(CN2CCCCC2)cc1; c1cc(ccc1CN2C
    CCCC2)C(=O)O; C2CCCN(Cc1ccc(C(O)=O)cc1)C
    2    		 4-[(piperidin-1-yl)methyl]benzoic acid
    41019
    VU2    		 11 C15 H16 Cl N O InChI=1S/C15H16ClNO/c16-1
    4-8-6-12(7-9-14)11-18-15(
    10-17)13-4-2-1-3-5-13/h1-
    9,15H,10-11,17H2/t15-/m1/
    s1;
    KFVPLCBTGAXYHI-OAHLLOKOSA-N    		 c1ccc(cc1)[C@@H](CN)OCc2ccc(cc2)Cl; Clc1
    ccc(cc1)COC(c2ccccc2)CN; NC[C@@H](OCc1cc
    c(Cl)cc1)c2ccccc2; NC[CH](OCc1ccc(Cl)cc1
    )c2ccccc2; c1ccc(cc1)C(CN)OCc2ccc(cc2)Cl    		 (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE
    41020
    VU3
    CHEMBL1831032
    ZINC000007078410    		 15 C21 H24 N2 InChI=1S/C21H24N2/c1-2-6-
    17(7-3-1)18-10-13-23(14-1
    1-18)15-12-20-16-19-8-4-5
    -9-21(19)22-20/h1-9,16,18
    ,22H,10-15H2;
    PXWYOBGHDFLUNG-UHFFFAOYSA-N    		 C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3; c1
    ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3; c2
    (cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4    		 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE
    41021
    VU4
    CHEMBL131305
    ZINC000000403992    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c10-6-5
    -7-1-3-8(4-2-7)9(11)12/h1
    -4H,5-6,10H2,(H,11,12);
    MRBFWTDIRYEDBQ-UHFFFAOYSA-N    		 c1cc(ccc1CCN)C(=O)O; NCCc1ccc(cc1)C(O)=O
    ; C(=O)(O)c1ccc(cc1)CCN    		 4-(2-aminoethyl)benzoic acid
    41022
    VU5
    ZINC000019864193    		 1 C8 H16 N2 O2 InChI=1S/C8H16N2O2/c1-9-5
    -7(11)6-10-4-2-3-8(10)12/
    h7,9,11H,2-6H2,1H3/t7-/m0
    /s1;
    ZMESCLLKMGZIBU-ZETCQYMHSA-N    		 CNCC(CN1CCCC1=O)O; CNC[CH](O)CN1CCCC1=O;
    O=C1CCCN1CC(O)CNC; CNC[C@@H](CN1CCCC1=O
    )O; CNC[C@H](O)CN1CCCC1=O    		 1-[(2S)-2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one
    41023
    VU6    		 1 C24 H27 N7 O S InChI=1S/C24H27N7OS/c1-14
    -13-27-10-11-31(14)23-28-
    9-6-17(29-23)20-15-4-2-7-
    24(21(15)32-30-20)8-3-5-1
    8-19(24)16(12-25)22(26)33
    -18/h6,9,14,27H,2-5,7-8,1
    0-11,13,26H2,1H3/t14-,24-
    /m0/s1;
    PVOYBVVIBNPTPJ-BSEYFRJRSA-N    		 C[C@H]1CNCCN1c2nccc(n2)c3noc4c3CCC[C@@]4
    5CCCc6sc(N)c(C#N)c56; CC1CNCCN1c2nccc(n2
    )c3c4c(on3)C5(CCC4)CCCc6c5c(c(s6)N)C#N;
    C[C@H]1CNCCN1c2nccc(n2)c3c4c(on3)[C@@]5(
    CCC4)CCCc6c5c(c(s6)N)C#N; C[CH]1CNCCN1c2
    nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)
    c56    		 (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
    41024
    VU7
    CHEMBL4744558    		 1 C24 H18 F2 N2 O2 InChI=1S/C24H18F2N2O2/c1-
    14-22(24(29)28-30-2)19-13
    -17(25)11-12-21(19)27-23(
    14)16-9-7-15(8-10-16)18-5
    -3-4-6-20(18)26/h3-13H,1-
    2H3,(H,28,29);
    XPBXJYBHOVBFDA-UHFFFAOYSA-N    		 CONC(=O)c1c(C)c(nc2c1cc(cc2)F)c4ccc(c3c(
    cccc3)F)cc4; Cc1c(c2cc(ccc2nc1c3ccc(cc3)
    c4ccccc4F)F)C(=O)NOC; CONC(=O)c1c(C)c(nc
    2ccc(F)cc12)c3ccc(cc3)c4ccccc4F    		 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide
    41025
    VU8    		 1 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -3-19(24)23(2)6-7-25-18-1
    1-14(20)4-5-17(18)26-16-9
    -13(12-22)8-15(21)10-16/h
    3-5,8-11H,1,6-7H2,2H3;
    QOMSOHZGJXVGPQ-UHFFFAOYSA-N    		 CN(CCOc1cc(ccc1Oc2cc(cc(c2)Cl)C#N)Cl)C(=
    O)C=C; Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cc(C#
    N)cc(Cl)c2)cc1; CN(CCOc1cc(Cl)ccc1Oc2cc(
    Cl)cc(c2)C#N)C(=O)C=C    		 N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
    41026
    VU9
    CHEMBL9434
    ZINC000000120271    		 1 C10 H14 N2 InChI=1S/C10H14N2/c1-2-4-
    10(5-3-1)12-8-6-11-7-9-12
    /h1-5,11H,6-9H2;
    YZTJYBJCZXZGCT-UHFFFAOYSA-N    		 c1cc(ccc1)N1CCNCC1; C1CN(CCN1)c2ccccc2;
    c1ccc(cc1)N2CCNCC2    		 1-phenylpiperazine
    41027
    VUA
    CHEMBL4757008    		 1 C18 H24 N4 InChI=1S/C18H24N4/c1-15-9
    -13-22(14-10-15)17-8-12-2
    0-18(21-17)19-11-7-16-5-3
    -2-4-6-16/h2-6,8,12,15H,7
    ,9-11,13-14H2,1H3,(H,19,2
    0,21);
    FAHPWKWHSCNRBO-UHFFFAOYSA-N    		 CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2; n2ccc(
    N1CCC(CC1)C)nc2NCCc3ccccc3; CC1CCN(CC1)c
    2ccnc(n2)NCCc3ccccc3    		 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
    41028
    VUB    		 0 C17 H21 N3 O4 InChI=1S/C17H21N3O4/c1-10
    (2)7-13(18)16-19-14(17(24
    )20(16)9-15(22)23)8-11-3-
    5-12(21)6-4-11/h3-6,10,18
    ,21,24H,7-9H2,1-2H3,(H,22
    ,23)/b18-13-;
    OCWUNMVDAKROFH-AQTBWJFISA-N    		 [H]/N=C(/CC(C)C)\c1nc(c(n1CC(=O)O)O)Cc2c
    cc(cc2)O; CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c
    (O)n1CC(O)=O; CC(C)CC(=N)c1nc(c(n1CC(=O)
    O)O)Cc2ccc(cc2)O    		 2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid
    41029
    VUC    		 1 C13 H18 Cl2 N2 O2 InChI=1S/C13H18Cl2N2O2/c1
    4-5-7-17(8-6-15)11-3-1-10
    (2-4-11)9-12(16)13(18)19/
    h1-4,12H,5-9,16H2,(H,18,1
    9)/t12-/m0/s1;
    SGDBTWWWUNNDEQ-LBPRGKRZSA-N    		 N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O; N[C
    @@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O; c1cc
    (ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl; c1cc(
    ccc1CC(C(=O)O)N)N(CCCl)CCCl    		 (2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;
    melphalan
    41030
    VUD
    CHEMBL4650304
    DB18122    		 2 C19 H16 F N5 O2 InChI=1S/C19H16FN5O2/c1-1
    1(18-15(5-6-17(26)24-18)2
    5-8-2-7-22-25)27-16-10-12
    -9-13(20)3-4-14(12)23-19(
    16)21/h2-11H,1H3,(H2,21,2
    3)(H,24,26)/t11-/m0/s1;
    CLEFVPILGAPOTG-NSHDSACASA-N    		 CC(C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4
    nc3N)F; C[C@@H](C1=C(C=CC(=O)N1)n2cccn2)
    Oc3cc4cc(ccc4nc3N)F; C3(=C(C(Oc2c(nc1c(c
    c(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4; C[CH]
    (Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4c
    ccn4; C[C@H](Oc1cc2cc(F)ccc2nc1N)C3=C(C=
    CC(=O)N3)n4cccn4    		 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one
    41031
    VUE
    ZINC000004521320    		 1 C8 H9 Cl N2 O3 InChI=1S/C8H9ClN2O3/c9-6-
    1-2-7(10-3-4-12)8(5-6)11(
    13)14/h1-2,5,10,12H,3-4H2;
    LGGKGPQFSCBUOR-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)N(=O)=O)NCCO; OCCNc1ccc(Cl)
    cc1[N](=O)=O; Clc1cc(c(NCCO)cc1)N(=O)=O    		 2-(4-chloro-2-nitroanilino)ethan-1-ol
    41032
    VUF    		 2 C28 H35 Cl N6 O InChI=1S/C28H35ClN6O/c1-2
    0(36)34-15-17-35(18-16-34
    )23-9-10-24-25(19-23)32-2
    7(33-26(24)31-14-13-30)28
    (11-3-2-4-12-28)21-5-7-22
    (29)8-6-21/h5-10,19H,2-4,
    11-18,30H2,1H3,(H,31,32,3
    3);
    GGEKTDCCHNVLNE-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4
    (CCCCC4)c5ccc(cc5)Cl; CC(=O)N1CCN(CC1)c2
    ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)c
    c5    		 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone
    41033
    VUG
    CHEMBL4435596    		 5 C22 H29 N3 InChI=1S/C22H29N3/c1-18-4
    -2-5-20(16-18)19-7-9-21(1
    0-8-19)24-12-14-25(15-13-
    24)22-6-3-11-23-17-22/h2-
    6,11,16-17,19,21H,7-10,12
    -15H2,1H3/t19-,21+;
    QANXJBIOBLNORO-TYKWCNGQSA-N    		 Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c
    4cccnc4; Cc1cccc(c1)C2CCC(CC2)N3CCN(CC3)
    c4cccnc4; Cc1cccc(c1)[CH]2CC[CH](CC2)N3C
    CN(CC3)c4cccnc4; c4cc(N1CCN(CC1)C3CCC(c2
    cccc(C)c2)CC3)cnc4    		 1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
    41034
    VUI
    ZINC000042389486    		 1 C9 H10 Br N O4 InChI=1S/C9H10BrNO4/c1-14
    -4-5-15-9-3-2-7(10)6-8(9)
    11(12)13/h2-3,6H,4-5H2,1H
    3;
    JDMAYXLFPMODFC-UHFFFAOYSA-N    		 COCCOc1ccc(cc1N(=O)=O)Br; Brc1cc(c(OCCOC
    )cc1)N(=O)=O; COCCOc1ccc(Br)cc1[N](=O)=O    		 4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene
    41035
    VUJ    		 3 C23 H29 N3 O InChI=1S/C23H29N3O/c1-18-
    3-2-4-21(15-18)20-6-8-22(
    9-7-20)26-13-11-25(12-14-
    26)17-19-5-10-23(27)24-16
    -19/h2-6,8,10,15-16,20,22
    H,7,9,11-14,17H2,1H3,(H,2
    4,27)/t20-,22+/m0/s1;
    FHCQTFCSGMYNPX-RBBKRZOGSA-N    		 C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=
    CC(NC=4)=O; Cc1cccc(c1)C2CCC(C=C2)N3CCN(
    CC3)CC4=CNC(=O)C=C4; Cc1cccc(c1)[C@@H]2C
    C[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4;
    Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC
    4=CNC(=O)C=C4    		 5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
    41036
    VUK    		 1 C46 H58 N2 O12 InChI=1S/C46H58N2O12/c1-8
    -10-11-12-16-21-36(51)57-
    40-38-37(29(4)39(40)58-42
    (52)28(3)9-2)41-46(55,45(
    7,54)43(53)59-41)34(27-44
    (38,6)60-30(5)49)56-35(50
    )22-17-18-31-23-25-33(26-
    24-31)48-47-32-19-14-13-1
    5-20-32/h9,13-15,19-20,23
    -26,34,38-41,54-55H,8,10-
    12,16-18,21-22,27H2,1-7H3
    /b28-9-,48-47+/t34-,38+,3
    9-,40-,41-,44-,45+,46+/m0
    /s1;
    NGXFGRHJQLJRQJ-RCNCXLEOSA-N    		 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C
    /C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O
    )[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)C
    CCc4ccc(cc4)N=Nc5ccccc5)C; CCCCCCCC(=O)O
    [CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)
    [C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH
    ]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C; CC
    CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3
    C(C(CC2(C)OC(=O)C)OC(=O)CCCc4ccc(cc4)N=N
    c5ccccc5)(C(C(=O)O3)(C)O)O; CCCCCCCC(=O)
    O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/
    C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC
    (=O)CCCc4ccc(cc4)/N=N/c5ccccc5)([C@](C(=
    O)O3)(C)O)O    		 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;
    photoswitch-thapsigargin derivative AzTG-4
    41037
    VUL    		 6 C20 H32 N6 O7 S InChI=1S/C20H32N6O7S/c1-2
    -3-4-5-6-7-8-9-14(27)25-3
    4(30,31)32-10-13-16(28)17
    (29)20(33-13)26-12-24-15-
    18(21)22-11-23-19(15)26/h
    11-13,16-17,20,28-29H,2-1
    0H2,1H3,(H,25,27)(H2,21,2
    2,23)/t13-,16-,17-,20-/m1
    /s1;
    WHJSYVVAGQVYEC-AEVYOOLXSA-N    		 CCCCCCCCCC(=O)NS(=O)(=O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CCCCC
    CCCCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCCCC
    C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; CCCCCCCCCC(=O)NS(=
    O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O    		 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-decanoylsulfamate
    41038
    VUM
    CHEMBL4777551    		 6 C23 H28 F3 N3 O2 InChI=1S/C23H28F3N3O2/c24
    -23(25,26)19-3-1-2-18(14-
    19)22(31)8-6-20(7-9-22)29
    -12-10-28(11-13-29)16-17-
    4-5-21(30)27-15-17/h1-5,1
    4-15,20,31H,6-13,16H2,(H,
    27,30)/t20-,22-;
    HGNRFWCPFKHVCH-AQYVVDRMSA-N    		 O[C]1(CC[CH](CC1)N2CCN(CC2)CC3=CNC(=O)C=
    C3)c4cccc(c4)C(F)(F)F; c1cc(cc(c1)C(F)(F
    )F)C2(CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4)
    O; C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc
    (ccc3)C(F)(F)F)CC4)=O; O[C@]1(CC[C@@H](C
    C1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C
    (F)(F)F    		 5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
    41039
    VUN
    ZINC000003491483    		 1 C11 H14 O3 InChI=1S/C11H14O3/c1-8(2)
    14-7-9-3-5-10(6-4-9)11(12
    )13/h3-6,8H,7H2,1-2H3,(H,
    12,13);
    CDUSEBOKXBZUSG-UHFFFAOYSA-N    		 O=C(O)c1ccc(COC(C)C)cc1; CC(C)OCc1ccc(cc
    1)C(=O)O; CC(C)OCc1ccc(cc1)C(O)=O    		 4-{[(propan-2-yl)oxy]methyl}benzoic acid
    41040
    VUO
    CHEMBL442687
    DB13343
    ZINC000000002181    		 1 C7 H4 O3 S InChI=1S/C7H4O3S/c8-4-1-2
    -6-5(3-4)10-7(9)11-6/h1-3
    ,8H;
    SLYPOVJCSQHITR-UHFFFAOYSA-N    		 Oc1ccc2SC(=O)Oc2c1; c1cc2c(cc1O)OC(=O)S2 6-oxidanyl-1,3-benzoxathiol-2-one
    41041
    VUP
    ZINC000095921243    		 1 C11 H12 N6 O InChI=1S/C11H12N6O/c1-3-1
    7-8-4-6(2)13-5-7(8)14-11(
    17)9-10(12)16-18-15-9/h4-
    5H,3H2,1-2H3,(H2,12,16);
    QHFQFSACHXZZDN-UHFFFAOYSA-N    		 CCn1c2cc(ncc2nc1c3c(non3)N)C; n1onc(N)c1
    c2nc3c(n2CC)cc(nc3)C; CCn1c2cc(C)ncc2nc1
    c3nonc3N    		 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
    41042
    VUR
    ZINC000221860752    		 4 C7 H15 N3 O2 S InChI=1S/C7H15N3O2S/c8-5(
    7(11)12)2-1-3-10-6(9)4-13
    /h5,13H,1-4,8H2,(H2,9,10)
    (H,11,12)/t5-/m0/s1;
    ROQCTZSRBCTHGN-YFKPBYRVSA-N    		 N[C@@H](CCCNC(=N)CS)C(O)=O; [H]/N=C(\CS)
    /NCCC[C@@H](C(=O)O)N; N[CH](CCCNC(=N)CS)
    C(O)=O; O=C(O)C(N)CCCNC(=[N@H])CS; C(CC(
    C(=O)O)N)CNC(=N)CS    		 (S)-2-AMINO-5-(2-MERCAPTOACETIMIDAMIDO)PENTANOIC ACID
    41043
    VUS    		 6 C10 H20 B N2 O5 InChI=1S/C10H20BN2O5/c14-
    9(15)8-10(2-1-4-11(16,17)
    18)3-5-12-7(10)6-13-8/h7-
    8,12-13,16-18H,1-6H2,(H,1
    4,15)/q-1/t7-,8+,10-/m0/s
    1;
    GRYGPEAWAXQHBS-XKSSXDPKSA-N    		 O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O; OC(=O)
    [CH]1NC[CH]2NCC[C]12CCC[B-](O)(O)O; OC(=
    O)[C@H]1NC[C@@H]2NCC[C@]12CCC[B-](O)(O)O
    ; [B-](CCC[C@]12CCN[C@H]1CN[C@@H]2C(=O)O
    )(O)(O)O; [B-](CCCC12CCNC1CNC2C(=O)O)(O)
    (O)O    		 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    41044
    VUT
    CHEMBL1448
    DB06803
    ZINC000003874496    		 0 C13 H8 Cl2 N2 O4 InChI=1S/C13H8Cl2N2O4/c14
    -7-1-4-12(18)9(5-7)13(19)
    16-11-3-2-8(17(20)21)6-10
    (11)15/h1-6,18H,(H,16,19);
    RJMUSRYZPJIFPJ-UHFFFAOYSA-N    		 Clc1cc(ccc1NC(=O)c1cc(Cl)ccc1O)[N+]([O-]
    )=O; c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2c
    c(ccc2O)Cl; Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2
    Cl)[N+]([O-])=O    		 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide;
    Niclosamide
    41045
    VUU
    ZINC000052041332    		 1 C10 H15 N3 S InChI=1S/C10H15N3S/c11-10
    (13-8-3-4-8)12-6-5-9-2-1-
    7-14-9/h1-2,7-8H,3-6H2,(H
    3,11,12,13);
    SWJOFACUYCRNRC-UHFFFAOYSA-N    		 N=C(NCCc1cccs1)NC1CC1; N=C(NCCc1sccc1)NC
    2CC2; [H]/N=C(\NCCc1cccs1)/NC2CC2; c1cc(
    sc1)CCNC(=N)NC2CC2    		 N-cyclopropyl-N'-[2-(thiophen-2-yl)ethyl]guanidine
    41046
    VUV    		 6 C8 H17 B N O5 InChI=1S/C8H17BNO5/c11-8(
    12)7-6(3-5-10-7)2-1-4-9(1
    3,14)15/h6-7,10,13-15H,1-
    5H2,(H,11,12)/q-1/t6-,7+/
    m1/s1;
    SKGPQQUJOITTRF-RQJHMYQMSA-N    		 [B-](CCCC1CCNC1C(=O)O)(O)(O)O; OC(=O)[C@
    H]1NCC[C@H]1CCC[B-](O)(O)O; [B-](CCC[C@@
    H]1CCN[C@@H]1C(=O)O)(O)(O)O; O=C(O)C1NCC
    C1CCC[B-](O)(O)O; OC(=O)[CH]1NCC[CH]1CCC
    [B-](O)(O)O    		 3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    41047
    VUY    		 6 C9 H17 B N O5 S InChI=1S/C9H17BNO5S/c12-8
    (13)7-9(2-1-3-10(14,15)16
    )5-17-6(9)4-11-7/h6-7,11,
    14-16H,1-5H2,(H,12,13)/q-
    1/t6-,7+,9-/m0/s1;
    UPRXFJNZWUYSLX-OOZYFLPDSA-N    		 [B-](CCCC12CSC1CNC2C(=O)O)(O)(O)O; [B-](
    CCC[C@]12CS[C@H]1CN[C@@H]2C(=O)O)(O)(O)O
    ; OC(=O)[CH]1NC[CH]2SC[C]12CCC[B-](O)(O)
    O; O=C(O)C1NCC2SCC12CCC[B-](O)(O)O; OC(=
    O)[C@H]1NC[C@@H]2SC[C@]12CCC[B-](O)(O)O    		 3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    41048
    VUZ    		 1 C22 H20 Cl N7 O InChI=1S/C22H20ClN7O/c1-3
    -20(31)25-15-6-5-7-16(11-
    15)26-21-18-10-14(23)8-9-
    19(18)28-22(29-21)27-17-1
    2-24-30(4-2)13-17/h3,5-13
    H,1,4H2,2H3,(H,25,31)(H2,
    26,27,28,29);
    FCHNDUSRWAGJES-UHFFFAOYSA-N    		 CCn1cc(cn1)Nc2nc3ccc(cc3c(n2)Nc4cccc(c4)
    NC(=O)C=C)Cl; CCn1cc(Nc2nc(Nc3cccc(NC(=O
    )C=C)c3)c4cc(Cl)ccc4n2)cn1    		 ~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
    41049
    VV0
    ZINC000019092997    		 4 C11 H16 N2 O InChI=1S/C11H16N2O/c1-7(2
    )13-11(14)9-4-5-10(12)8(3
    )6-9/h4-7H,12H2,1-3H3,(H,
    13,14);
    RXNCBCWEWIPAST-UHFFFAOYSA-N    		 CC(C)NC(=O)c1ccc(N)c(C)c1; Cc1cc(ccc1N)C
    (=O)NC(C)C    		 4-amino-3-methyl-N-(propan-2-yl)benzamide
    41050
    VV1    		 6 C9 H18 B N2 O5 InChI=1S/C9H18BN2O5/c13-8
    (14)7-9(2-1-3-10(15,16)17
    )5-12-6(9)4-11-7/h6-7,11-
    12,15-17H,1-5H2,(H,13,14)
    /q-1/t6-,7+,9-/m0/s1;
    BCFOBXHGEQBWQU-OOZYFLPDSA-N    		 O=C(O)C1NCC2NCC12CCC[B-](O)(O)O; [B-](CC
    C[C@]12CN[C@H]1CN[C@@H]2C(=O)O)(O)(O)O;
    OC(=O)[CH]1NC[CH]2NC[C]12CCC[B-](O)(O)O;
    [B-](CCCC12CNC1CNC2C(=O)O)(O)(O)O; OC(=
    O)[C@H]1NC[C@@H]2NC[C@]12CCC[B-](O)(O)O    		 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    41051
    VV2    		 1 Fe4 S3 InChI=1S/4Fe.3S;
    QQACTBFBZNWJMV-UHFFFAOYSA-N    		 [S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4; S1[Fe
    ][S]2([Fe]1)[Fe]S[Fe]2    		 Fe-S cluster
    41052
    VV3    		 2 C30 H31 F N4 O4 InChI=1S/C30H31FN4O4/c1-1
    9-11-22(31)5-6-25(19)26-1
    4-21(18-35-8-7-33(2)30(35
    )32)15-27-28(26)39-10-9-3
    4(29(27)36)17-20-12-23(37
    -3)16-24(13-20)38-4/h5-8,
    11-16,32H,9-10,17-18H2,1-
    4H3/b32-30+;
    KLFBZLMEAVVEOS-NHQGMKOOSA-N    		 CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C
    (=O)c3c2)c2ccc(F)cc2C)C1=N; [H]/N=C/1\N(
    C=CN1Cc2cc(c3c(c2)C(=O)N(CCO3)Cc4cc(cc(c
    4)OC)OC)c5ccc(cc5C)F)C; COc1cc(CN2CCOc3c
    (cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)
    cc(OC)c1; Cc1cc(ccc1c2cc(cc3c2OCCN(C3=O)
    Cc4cc(cc(c4)OC)OC)CN5C=CN(C5=N)C)F    		 (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
    41053
    VV4    		 6 C10 H20 B N2 O5 InChI=1S/C10H20BN2O5/c14-
    9(15)10-3-5-12-8(6-13-10)
    7(10)2-1-4-11(16,17)18/h7
    -8,12-13,16-18H,1-6H2,(H,
    14,15)/q-1/t7-,8+,10+/m1/
    s1;
    LAVGLMPTAZJTQK-WEDXCCLWSA-N    		 O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O; OC(=
    O)[C]12CCN[CH](CN1)[CH]2CCC[B-](O)(O)O;
    [B-](CCCC1C2CNC1(CCN2)C(=O)O)(O)(O)O; [B
    -](CCC[C@@H]1[C@@H]2CN[C@]1(CCN2)C(=O)O)
    (O)(O)O; OC(=O)[C@@]12CCN[C@@H](CN1)[C@H
    ]2CCC[B-](O)(O)O    		 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    41054
    VV5
    CHEMBL4929846
    ZINC000013010505    		 1 C12 H12 N2 O S InChI=1S/C12H12N2OS/c15-1
    2(10-3-1-6-13-9-10)14-7-5
    -11-4-2-8-16-11/h1-4,6,8-
    9H,5,7H2,(H,14,15);
    VMWNPRLDFTXJRJ-UHFFFAOYSA-N    		 c1cc(cnc1)C(=O)NCCc2cccs2; O=C(NCCc1cccs
    1)c1cccnc1; O=C(NCCc1sccc1)c2cccnc2    		 N-[2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
    41055
    VV6    		 1 H12 O17 V6 InChI=1S/12H2O.5O.6V/h12*
    1H2;;;;;;;;;;;/q;;;;;;;;;
    ;;;;;;;;;+1;2*+2;+3;+4/p-
    12;
    JXGHONBPQWTYGF-UHFFFAOYSA-B    		 O[V](O[V](=O)[V](O)(O)O[V](O)(O)O[V](O)(
    O)O)O[V](O)(O)(O)O; O[V](O)O[V](O)(O)O[V
    ](O)(O)O.O[V](O[V]=O)O[V](O)(O)(O)O    		 [[[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]-oxidanylidene-vanadio]oxy-oxidanyl-vanadio]oxy-tetrakis(oxidanyl)vanadium
    41056
    VV7    		 1 C69 H77 N20 O39 InChI=1S/C69H100N20O39/c9
    0-10-27-1-28(60(115)70-68
    (24-121-41-9-89(83-77-41)
    67-59(114)53(108)47(102)4
    0(16-96)128-67,22-117-17-
    30-4-84(78-72-30)62-54(10
    9)48(103)42(97)35(11-91)1
    23-62)23-118-18-31-5-85(7
    9-73-31)63-55(110)49(104)
    43(98)36(12-92)124-63)3-2
    9(2-27)61(116)71-69(122-2
    1-34-8-88(82-76-34)66-58(
    113)52(107)46(101)39(15-9
    5)127-66,25-119-19-32-6-8
    6(80-74-32)64-56(111)50(1
    05)44(99)37(13-93)125-64)
    26-120-20-33-7-87(81-75-3
    3)65-57(112)51(106)45(100
    )38(14-94)126-65/h1-9,35-
    40,42-59,62-67,90-114H,10
    -26H2,(H,70,115)(H,71,116
    )/t35-,36+,37-,38?,39+,40
    ?,42-,43-,44-,45?,46-,47?
    ,48+,49?,50+,51?,52?,53?,
    54-,55?,56-,57?,58?,59?,6
    2-,63+,64-,65?,66+,67?,68
    +,69+/m0/s1;
    UIPCUAWHWTZJAS-NIRXFCQJSA-N    		 [O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n
    2cc(OC[C@@](COCc3cn(nn3)[C@H]4O[C@@H](CO
    )[C@H](O)[C@@H](O)[C@@H]4O)(COCc5cn(nn5)
    [C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6
    O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C@](COCc8cn
    (nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]
    9[O])(COCc%10cn(nn%10)[C@H]%11O[C@@H](CO
    )[C@H](O)[C@@H](O)[C@@H]%11O)OCc%12cn(nn
    %12)[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[
    C@@H]%13O)nn2; c1c(cc(cc1C(=O)NC(COCc2cn
    (nn2)C3C(C(C(C(O3)CO)O)O)O)(COCc4cn(nn4)
    C5C(C(C(C(O5)CO)O)O)O)COc6[c]n(nn6)[C]7[
    C]([C]([C]([C](O7)[C][O])[O])[O])[O])C(=
    O)NC(COCc8cn(nn8)C9C(C(C(C(O9)CO)O)O)O)(
    COCc1cn(nn1)[C]1[C]([C]([C]([C](O1)[C][O
    ])[O])[O])[O])OCc1cn(nn1)C1C(C(C(C(O1)CO
    )O)O)O)CO; c1c(cc(cc1C(=O)N[C@@](COCc2cn
    (nn2)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3
    )CO)O)O)O)(COCc4cn(nn4)[C]5[C]([C]([C]([
    C](O5)[C][O])[O])[O])[O])OCc6cn(nn6)[C@H
    ]7C(C(C([C@H](O7)CO)O)O)O)C(=O)NC(COCc8c
    n(nn8)[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O
    9)CO)O)O)O)(COCc1cn(nn1)[C@H]1C(C([C@H](
    [C@H](O1)CO)O)O)O)COc1[c]n(nn1)[C]1[C]([
    C]([C]([C](O1)[C][O])[O])[O])[O])CO; [O]
    [C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc
    (OC[C](COCc3cn(nn3)[CH]4O[CH](CO)[CH](O)
    [CH](O)[CH]4O)(COCc5cn(nn5)[CH]6O[CH](CO
    )[CH](O)[CH](O)[CH]6O)NC(=O)c7cc(CO)cc(c
    7)C(=O)N[C](COCc8cn(nn8)[C]9O[C]([C][O])
    [C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10
    )[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)
    OCc%12cn(nn%12)[CH]%13O[CH](CO)[CH](O)[C
    H](O)[CH]%13O)nn2    		 DENDRON-D3
    41057
    VV8    		 3 C16 H23 F3 N2 O4 S2 InChI=1S/C16H23F3N2O4S2/c
    1-2-26(22,23)16-12(18)11(
    17)15(27(20,24)25)13(19)1
    4(16)21-10-8-6-4-3-5-7-9-
    10/h10,21H,2-9H2,1H3,(H2,
    20,24,25);
    JATZJQNOFRECGS-UHFFFAOYSA-N    		 CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)
    NC2CCCCCCC2; CC[S](=O)(=O)c1c(F)c(F)c(c(
    F)c1NC2CCCCCCC2)[S](N)(=O)=O    		 3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
    41058
    VV9    		 1 C16 H15 Br Cl N O3 S2 InChI=1S/C16H15BrClNO3S2/
    c1-22-15-7-2-11(10-14(15)
    17)16-19(8-9-23-16)24(20,
    21)13-5-3-12(18)4-6-13/h2
    -7,10,16H,8-9H2,1H3/t16-/
    m0/s1;
    PNGJPVDGZNPZHY-INIZCTEOSA-N    		 COc1ccc(cc1Br)C2N(CCS2)S(=O)(=O)c3ccc(cc
    3)Cl; COc1ccc(cc1Br)[C@H]2N(CCS2)S(=O)(=
    O)c3ccc(cc3)Cl; COc1ccc(cc1Br)[C@@H]2SCC
    N2[S](=O)(=O)c3ccc(Cl)cc3; COc1ccc(cc1Br
    )[CH]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3    		 (2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine;
    BMS-986122
    41059
    VVA
    ZINC000584905742    		 5 C21 H44 N O6 P InChI=1S/C21H44NO6P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-21(23)26-19-20-
    28-29(24,25)27-18-17-22/h
    2-20,22H2,1H3,(H,24,25);
    KBKQEKNZSDBGFI-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCC(=O)OCCO[P](O)(=O)OCCN;
    O=P(OCCN)(O)OCCOC(CCCCCCCCCCCCCCCC)=O;
    CCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCCN    		 2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl heptadecanoate
    41060
    VVB    		 4 H2 O2 V InChI=1S/2H2O.V/h2*1H2;/q
    ;;+2/p-2;
    UVEFAEMXFFXFKB-UHFFFAOYSA-L    		 O[V]O bis(oxidanyl)vanadium
    41061
    VVC
    CHEMBL322215
    ZINC000003993852    		 4 C11 H13 N3 O4 InChI=1S/C11H13N3O4/c1-2-
    11(6-15)7(16)5-9(18-11)14
    -4-3-8(12)13-10(14)17/h1,
    3-4,7,9,15-16H,5-6H2,(H2,
    12,13,17)/t7-,9+,11+/m0/s
    1;
    MSPJPGIGNWYLAC-JVUFJMBOSA-N    		 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO
    )(O2)C#C; C#C[C@]1([C@H](C[C@@H](O1)N2C=
    CC(=NC2=O)N)O)CO; NC1=NC(=O)N(C=C1)[CH]2
    C[CH](O)[C](CO)(O2)C#C; C#CC1(C(CC(O1)N2
    C=CC(=NC2=O)N)O)CO    		 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
    41062
    VVD
    ZINC000037500397    		 2 C9 H8 F N O3 InChI=1S/C9H8FNO3/c1-5(12
    )11-6-2-3-8(10)7(4-6)9(13
    )14/h2-4H,1H3,(H,11,12)(H
    ,13,14);
    HGFZDZZEWWPKIB-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(c(c1)C(=O)O)F; CC(=O)Nc1ccc
    (F)c(c1)C(O)=O; N(c1ccc(F)c(c1)C(=O)O)C(
    C)=O    		 5-(acetylamino)-2-fluorobenzoic acid
    41063
    VVE    		 3 C25 H19 Cl2 N3 O4 InChI=1S/C25H19Cl2N3O4/c1
    -2-24(31)30-21-6-4-3-5-20
    (21)29(25(30)32)9-10-33-2
    3-14-17(26)7-8-22(23)34-1
    9-12-16(15-28)11-18(27)13
    -19/h3-8,11-14H,2,9-10H2,
    1H3;
    LGSPOOOHYUJKNO-UHFFFAOYSA-N    		 CCC(=O)N1c2ccccc2N(C1=O)CCOc3cc(ccc3Oc4c
    c(cc(c4)Cl)C#N)Cl; CCC(=O)N1C(=O)N(CCOc2
    cc(Cl)ccc2Oc3cc(Cl)cc(c3)C#N)c4ccccc14;
    N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1c2ccc
    cc2N(C(=O)CC)C1=O    		 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile
    41064
    VVF
    CHEMBL1966471
    ZINC000000136796    		 1 C10 H7 F3 N2 O InChI=1S/C10H7F3N2O/c11-1
    0(12,13)7-2-1-3-8(6-7)15-
    9(16)4-5-14/h1-3,6H,4H2,(
    H,15,16);
    HYPXSLNQQNLJDY-UHFFFAOYSA-N    		 O=C(Nc1cc(ccc1)C(F)(F)F)CC#N; c1cc(cc(c1
    )NC(=O)CC#N)C(F)(F)F; FC(F)(F)c1cccc(NC(
    =O)CC#N)c1    		 2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide
    41065
    VVG
    CHEMBL4539250
    ZINC000006048796    		 7 C8 H10 F N O2 S InChI=1S/C8H10FNO2S/c1-2-
    13(11,12)10-8-6-4-3-5-7(8
    )9/h3-6,10H,2H2,1H3;
    MRTGYFRQZQCITC-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccccc1F; CCS(=O)(=O)Nc1c
    cccc1F; N(c1ccccc1F)S(CC)(=O)=O    		 N-(2-fluorophenyl)ethanesulfonamide
    41066
    VVH    		 2 C32 H29 F2 N3 O5 InChI=1S/C32H29F2N3O5/c33
    -32(34)31-25(2-1-3-27(31)
    23-5-7-28-30(13-23)40-11-
    10-39-28)20-41-26-6-4-24(
    18-36-8-9-38)29(14-26)42-
    19-22-12-21(15-35)16-37-1
    7-22/h1-7,12-14,16-17,32,
    36,38H,8-11,18-20H2;
    YNAHCBRGGPSNDZ-UHFFFAOYSA-N    		 OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F
    )F)cc1OCc5cncc(c5)C#N; c1cc(c(c(c1)c2ccc
    3c(c2)OCCO3)C(F)F)COc4ccc(c(c4)OCc5cc(cn
    c5)C#N)CNCCO    		 5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
    41067
    VVI    		 1 C21 H17 Br Cl2 N6 O4 InChI=1S/C21H17BrCl2N6O4/
    c1-10(19-13(23)7-26-8-14(
    19)24)34-16-4-18(27-6-11(
    16)5-25)29-21(32)30-20-17
    (33-2)3-12(22)15(9-31)28-
    20/h3-4,6-8,10,31H,9H2,1-
    2H3,(H2,27,28,29,30,32)/t
    10-/m1/s1;
    QPFZVILXPYACRC-SNVBAGLBSA-N    		 CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc
    3c(cc(c(n3)CO)Br)OC; COc1cc(Br)c(CO)nc1N
    C(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2)
    C#N; C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N
    )NC(=O)Nc3c(cc(c(n3)CO)Br)OC; COc1cc(Br)
    c(CO)nc1NC(=O)Nc2cc(O[C@H](C)c3c(Cl)cncc
    3Cl)c(cn2)C#N    		 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
    41068
    VVJ
    ZINC000065576535    		 3 C9 H19 N O2 S InChI=1S/C9H19NO2S/c1-10(
    13(2,11)12)9-7-5-3-4-6-8-
    9/h9H,3-8H2,1-2H3;
    UXPPTRFZLSZETL-UHFFFAOYSA-N    		 CN(C1CCCCCC1)S(=O)(=O)C; CN(C1CCCCCC1)[S
    ](C)(=O)=O; N(S(=O)(=O)C)(C1CCCCCC1)C    		 N-cycloheptyl-N-methylmethanesulfonamide
    41069
    VVK
    ZINC000004244812    		 1 C11 H15 N O3 InChI=1S/C11H15NO3/c1-11(
    2,10(13)14)12-8-6-4-5-7-9
    (8)15-3/h4-7,12H,1-3H3,(H
    ,13,14);
    UZHWAXFPZBAHMZ-UHFFFAOYSA-N    		 COc1ccccc1NC(C)(C)C(=O)O; COc1ccccc1NC(C
    )(C)C(O)=O; CC(C)(C(=O)O)Nc1ccccc1OC    		 N-(2-methoxyphenyl)-2-methyl-L-alanine
    41070
    VVL
    CHEMBL1968132
    ZINC000006575289    		 1 C10 H9 N3 S2 InChI=1S/C10H9N3S2/c14-9-
    8(12-13-10(15)11-9)6-7-4-
    2-1-3-5-7/h1-5H,6H2,(H2,1
    1,13,14,15);
    LJIJCOCWWHDFLK-UHFFFAOYSA-N    		 c1ccc(cc1)CC2=NNC(=S)NC2=S; S=C1NN=C(Cc2
    ccccc2)C(=S)N1; S=C1NC(=S)C(Cc2ccccc2)=N
    N1    		 6-benzyl-1,2,4-triazine-3,5(2H,4H)-dithione
    41071
    VVM
    CHEMBL359839
    ZINC000000141883    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c13-
    10-6-8-12(9-7-10)17(15,16
    )14-11-4-2-1-3-5-11/h1-9,
    14H,13H2;
    YBUXKQSCKVQATK-UHFFFAOYSA-N    		 c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N; Nc1ccc(
    cc1)S(=O)(=O)Nc2ccccc2; Nc1ccc(cc1)[S](=
    O)(=O)Nc2ccccc2    		 4-amino-N-phenylbenzene-1-sulfonamide
    41072
    VVN    		 1 C21 H21 N3 O3 InChI=1S/C21H21N3O3/c1-3-
    21(25)23(2)11-12-26-19-7-
    4-5-8-20(19)27-18-9-6-10-
    24-15-16(14-22)13-17(18)2
    4/h4-10,13,15H,3,11-12H2,
    1-2H3;
    ONGVXJRZAFCJEX-UHFFFAOYSA-N    		 CCC(=O)N(C)CCOc1ccccc1Oc2cccn3c2cc(c3)C#
    N; CCC(=O)N(C)CCOc1ccccc1Oc2cccn3cc(cc23
    )C#N; CCC(=O)N(C)CCOc1ccccc1Oc1cccn2cc(c
    c12)C#N    		 N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
    41073
    VVO    		 16 O V InChI=1S/O.V/q;+2;
    MHHDXUNFNAZUGB-UHFFFAOYSA-N    		 O=[V+2]; O=[V++] oxovanadium(2+)
    41074
    VVP
    CHEMBL2018155
    ZINC000000407091    		 8 C9 H9 N O InChI=1S/C9H9NO/c1-11-9-4
    -2-3-8-7(9)5-6-10-8/h2-6,
    10H,1H3;
    LUNOXNMCFPFPMO-UHFFFAOYSA-N    		 COc1cccc2c1cc[nH]2; COc1cccc2[nH]ccc12;
    n1ccc2c1cccc2OC    		 4-methoxy-1H-indole
    41075
    VVQ
    CHEMBL3330104
    ZINC000098209541    		 1 C16 H14 Cl N5 O InChI=1S/C16H14ClN5O/c1-8
    -2-3-9(17)6-10(8)14-11(15
    (18)23)7-13(21-14)12-4-5-
    20-16(19)22-12/h2-7,21H,1
    H3,(H2,18,23)(H2,19,20,22
    );
    DQDASFFHMDSYAZ-UHFFFAOYSA-N    		 Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)
    n3; Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C
    (=O)N)Cl; Clc3ccc(c(c2c(cc(c1nc(ncc1)N)n
    2)C(=O)N)c3)C    		 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
    41076
    VVR
    ZINC000000080797    		 1 C9 H10 O3 InChI=1S/C9H10O3/c10-9(11
    )6-7-12-8-4-2-1-3-5-8/h1-
    5H,6-7H2,(H,10,11);
    BUSOTUQRURCMCM-UHFFFAOYSA-N    		 OC(=O)CCOc1ccccc1; c1ccc(cc1)OCCC(=O)O;
    O=C(O)CCOc1ccccc1    		 3-phenoxypropanoic acid
    41077
    VVS
    CHEMBL4208002
    ZINC000210526771    		 1 C22 H30 N4 O InChI=1S/C22H30N4O/c1-21(
    2,3)14-22(4,5)19-10-17(12
    -25-8-6-23-15-25)20(27)18
    (11-19)13-26-9-7-24-16-26
    /h6-11,15-16,27H,12-14H2,
    1-5H3;
    PCIJWPBOCDNTJF-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)C
    n3ccnc3; n1ccn(c1)Cc2c(O)c(cc(c2)C(C)(C)
    CC(C)(C)C)Cn3ccnc3; CC(C)(C)CC(C)(C)c1cc
    (Cn2ccnc2)c(O)c(Cn3ccnc3)c1    		 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
    41078
    VVT
    CHEMBL4646517
    ZINC000095909138    		 1 C15 H10 Cl N3 InChI=1S/C15H10ClN3/c16-1
    4-10-13(11-6-8-17-9-7-11)
    15(19-18-14)12-4-2-1-3-5-
    12/h1-10H;
    FHQYQYMBRPYWIY-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(cc(nn2)Cl)c3ccncc3; Clc2cc
    (c1ccncc1)c(nn2)c3ccccc3; Clc1cc(c2ccncc
    2)c(nn1)c3ccccc3    		 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine
    41079
    VVU    		 5 C8 H16 O8 Rh2 InChI=1S/4C2H4O2.2Rh/c4*1
    -2(3)4;;/h4*2H,1H3;;/q4*-
    2;2*+6;
    XPFNQDMGXDTTDF-UHFFFAOYSA-N    		 CC1O[Rh+2]234OC(O[Rh+2]2(O1)(OC(O3)C)OC(
    O4)C)C; C[CH]1O[Rh++]234O[CH](C)O[Rh++]2
    (O1)(O[CH](C)O3)O[CH](C)O4; C[C@H]1O[Rh+
    +]234O[C@H](C)O[Rh++]2(O1)(O[C@H](C)O3)O
    [C@@H](C)O4    		 dirhodium (II) tetraacetate;
    Rhodium(II) acetate
    41080
    VVV
    CHEMBL493181
    ZINC000040957356    		 4 C13 H15 N O4 InChI=1S/C13H15NO4/c1-7-5
    -10(15)14-12-8(16-2)6-9(1
    7-3)13(18-4)11(7)12/h5-6H
    ,1-4H3,(H,14,15);
    YRUICGVVPDTGCH-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1c(c(cc2OC)OC)OC; COc1cc(O
    C)c(OC)c2C(=CC(=O)Nc12)C; O=C2C=C(c1c(OC
    )c(OC)cc(OC)c1N2)C    		 5,6,8-trimethoxy-4-methylquinolin-2(1H)-one
    41081
    VVW    		 3 C32 H35 Cl2 N9 O6 InChI=1S/C32H35Cl2N9O6/c1
    -20(30-23(33)15-36-16-24(
    30)34)49-26-12-28(37-14-2
    2(26)13-35)39-32(46)40-31
    -27(48-10-7-42-5-8-47-9-6
    -42)11-21(25(19-44)38-31)
    17-43-4-3-41(2)18-29(43)4
    5/h11-12,14-16,19-20H,3-1
    0,17-18H2,1-2H3,(H2,37,38
    ,39,40,46)/t20-/m1/s1;
    AEFSLXKVONEDJJ-HXUWFJFHSA-N    		 CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc
    3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC
    5; C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)N
    C(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCC
    N5CCOCC5; C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)
    c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)
    c5c(Cl)cncc5Cl; C[CH](Oc1cc(NC(=O)Nc2nc(
    C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1
    C#N)c5c(Cl)cncc5Cl    		 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea
    41082
    VVX
    CHEMBL2216859
    DB16253
    ZINC000095564436    		 1 C26 H28 N6 O InChI=1S/C26H28N6O/c1-17(
    2)32-10-8-31(9-11-32)16-1
    9-14-28-26(33-19)22-12-18
    (13-25-23(22)15-29-30-25)
    20-4-3-5-24-21(20)6-7-27-
    24/h3-7,12-15,17,27H,8-11
    ,16H2,1-2H3,(H,29,30);
    MCIDWGZGWVSZMK-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc
    34)c5cccc6[nH]ccc56; CC(C)N1CCN(CC1)Cc2c
    nc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6    		 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole
    41083
    VVY
    CHEMBL1351238
    ZINC000000493235    		 1 C12 H15 N O2 InChI=1S/C12H15NO2/c14-12
    (13-8-4-5-9-13)10-15-11-6
    -2-1-3-7-11/h1-3,6-7H,4-5
    ,8-10H2;
    FYNNGWZCHCSIQA-UHFFFAOYSA-N    		 c1ccc(cc1)OCC(=O)N2CCCC2; O=C(COc1ccccc1
    )N2CCCC2; N1(CCCC1)C(=O)COc2ccccc2    		 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one
    41084
    VW0    		 1 C11 H20 N O11 P InChI=1S/C11H20NO11P/c1-4
    (10(15)16)22-9-7(12-5(2)1
    3)11(17)23-6(8(9)14)3-21-
    24(18,19)20/h4,6-9,11,14,
    17H,3H2,1-2H3,(H,12,13)(H
    ,15,16)(H2,18,19,20)/t4-,
    6-,7-,8-,9-,11+/m1/s1;
    NMEMTQKUEVNSPV-MDMHTWEWSA-N    		 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O
    )=O)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O; CC(C
    (=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O)
    C; C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O
    )O[CH](O)[CH]1NC(C)=O)C(O)=O; C[C@H](C(=
    O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)
    COP(=O)(O)O)O)NC(=O)C    		 (2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
    41085
    VW1    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-7(
    10(12)13)14-9-4-2-8(6-11)
    3-5-9/h2-5,7H,1H3,(H2,12,
    13);
    JHIGQTTZYWLCKT-UHFFFAOYSA-N    		 CC(C(=O)N)Oc1ccc(cc1)C#N; C[CH](Oc1ccc(c
    c1)C#N)C(N)=O; C[C@H](Oc1ccc(cc1)C#N)C(N
    )=O; N#Cc1ccc(OC(C(=O)N)C)cc1; C[C@@H](C
    (=O)N)Oc1ccc(cc1)C#N    		 (2S)-2-(4-cyanophenoxy)propanamide
    41086
    VW2    		 1 C21 H20 Cl N3 O3 InChI=1S/C21H20ClN3O3/c1-
    3-21(26)24(2)8-9-27-18-6-
    4-5-7-19(18)28-20-11-16(2
    2)14-25-13-15(12-23)10-17
    (20)25/h4-7,10-11,13-14H,
    3,8-9H2,1-2H3;
    OANNJTAOFACLCJ-UHFFFAOYSA-N    		 CCC(=O)N(C)CCOc1ccccc1Oc1cc(Cl)cn2cc(cc1
    2)C#N; CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn
    3cc(cc23)C#N; CCC(=O)N(C)CCOc1ccccc1Oc2c
    c(cn3c2cc(c3)C#N)Cl    		 N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
    41087
    VW3
    CHEMBL569423
    ZINC000019516393    		 1 C9 H11 N O3 InChI=1S/C9H11NO3/c11-9(1
    0-12)6-7-13-8-4-2-1-3-5-8
    /h1-5,12H,6-7H2,(H,10,11);
    PTLMVTWTWJSJBJ-UHFFFAOYSA-N    		 c1ccc(cc1)OCCC(=O)NO; ONC(=O)CCOc1ccccc1 N-hydroxy-3-phenoxypropanamide
    41088
    VW4
    ZINC000050350615    		 4 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-8(7
    -13(10,11)12)9-5-3-2-4-6-
    9/h2-6,8H,7H2,1H3,(H2,10,
    11,12)/t8-/m1/s1;
    HXLOQIXEAPZOSG-MRVPVSSYSA-N    		 C[C@H](C[S](N)(=O)=O)c1ccccc1; NS(CC(c1c
    cccc1)C)(=O)=O; CC(CS(=O)(=O)N)c1ccccc1;
    C[C@H](CS(=O)(=O)N)c1ccccc1; C[CH](C[S]
    (N)(=O)=O)c1ccccc1    		 (2S)-2-phenylpropane-1-sulfonamide
    41089
    VW5    		 1 H8 O8 Rh2 InChI=1S/8H2O.2Rh/h8*1H2;
    ;/q;;;;;;;;2*+6/p-8;
    YTPCCBWWPVGKDX-UHFFFAOYSA-F    		 O[Rh++](O)(O)(O)[Rh++](O)(O)(O)O; O[Rh+2
    ](O)(O)(O)[Rh+2](O)(O)(O)O    		 dirhodium (II) oxide
    41090
    VW6    		 6 C20 H27 F N2 O3 InChI=1S/C20H27FN2O3/c1-2
    2-19-7-4-17(5-8-19)2-3-18
    -6-9-20(23-16-18)26-15-14
    -25-13-12-24-11-10-21/h4-
    9,16,22H,2-3,10-15H2,1H3;
    MEMFJEKYDDUGHS-UHFFFAOYSA-N    		 CNc1ccc(cc1)CCc2ccc(nc2)OCCOCCOCCF; CNc1
    ccc(CCc2ccc(OCCOCCOCCF)nc2)cc1    		 4-[2-[6-[2-[2-(2-fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethyl]-~{N}-methyl-aniline
    41091
    VW7
    ZINC000095347520    		 5 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8-5
    -6-11(14-9(2)15)10-4-3-7-
    13-12(8)10/h5-6,13H,3-4,7
    H2,1-2H3,(H,14,15);
    RYRDUZSMONMBBE-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(C)c2NCCCc12; N(c2ccc(C)c1NC
    CCc12)C(C)=O; Cc1ccc(c2c1NCCC2)NC(=O)C    		 N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide
    41092
    VW8
    ZINC000004218352    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c9-8(1
    0-11)6-12-7-4-2-1-3-5-7/h
    1-5,11H,6H2,(H2,9,10);
    BIIYCNCZOGOUJP-UHFFFAOYSA-N    		 [H]/N=C(\COc1ccccc1)/NO; N=C(COc1ccccc1)
    NO; ONC(=N)COc1ccccc1; c1ccc(cc1)OCC(=N)
    NO    		 (1E)-N-hydroxy(phenoxy)ethanimidamide
    41093
    VWA
    ZINC000006950492    		 3 C9 H12 F N InChI=1S/C9H12FN/c1-7(11-
    2)8-3-5-9(10)6-4-8/h3-7,1
    1H,1-2H3/t7-/m0/s1;
    YORRIBKELCOOIJ-ZETCQYMHSA-N    		 CN[CH](C)c1ccc(F)cc1; CC(c1ccc(cc1)F)NC;
    N(C)C(c1ccc(cc1)F)C; C[C@@H](c1ccc(cc1)
    F)NC; CN[C@@H](C)c1ccc(F)cc1    		 (1S)-1-(4-fluorophenyl)-N-methylethan-1-amine
    41094
    VWB    		 1 C24 H22 N2 O3 InChI=1S/C24H22N2O3/c25-1
    7-18-10-11-20-19(16-18)6-
    5-9-21(20)29-23-8-2-1-7-2
    2(23)28-15-12-24(27)26-13
    -3-4-14-26/h1-2,5-11,16H,
    3-4,12-15H2;
    UTKNCYCOFRHJAD-UHFFFAOYSA-N    		 c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccc4c3ccc
    (c4)C#N; O=C(CCOc1ccccc1Oc2cccc3cc(ccc23
    )C#N)N4CCCC4; O=C(CCOc1ccccc1Oc1cccc2cc(
    C#N)ccc21)N1CCCC1    		 5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile
    41095
    VWC
    ZINC000002565564    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-8(
    2)7-15-10-5-3-9(4-6-10)11
    (14)13-12/h3-6,8H,7,12H2,
    1-2H3,(H,13,14);
    BMAFPTCNYPHNMO-UHFFFAOYSA-N    		 NNC(=O)c1ccc(OCC(C)C)cc1; CC(C)COc1ccc(c
    c1)C(=O)NN    		 4-(2-methylpropoxy)benzohydrazide
    41096
    VWD
    ZINC000000393328    		 2 C9 H12 O3 S InChI=1S/C9H12O3S/c1-13(1
    1,12)7-9(10)8-5-3-2-4-6-8
    /h2-6,9-10H,7H2,1H3/t9-/m
    0/s1;
    FVZQEVNJWREWHU-VIFPVBQESA-N    		 C[S](=O)(=O)C[C@H](O)c1ccccc1; CS(=O)(=O
    )C[C@@H](c1ccccc1)O; C[S](=O)(=O)C[CH](O
    )c1ccccc1; c1(C(CS(C)(=O)=O)O)ccccc1; CS
    (=O)(=O)CC(c1ccccc1)O    		 (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol
    41097
    VWE    		 4 C7 H5 F O5 S InChI=1S/C7H5FO5S/c8-6-2-
    1-4(14(11,12)13)3-5(6)7(9
    )10/h1-3H,(H,9,10)(H,11,1
    2,13);
    DAYQUMDMVVFSIW-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1F)[S](O)(=O)=O; c1cc(c(cc
    1S(=O)(=O)O)C(=O)O)F    		 2-fluoranyl-5-sulfo-benzoic acid
    41098
    VWF    		 1 C7 H4 N4 InChI=1S/C7H4N4/c8-4-5-1-
    2-6-7(3-5)10-11-9-6/h1-3H
    ,(H,9,10,11);
    OEBMOZBCDOBXAN-UHFFFAOYSA-N    		 N#Cc1ccc2[nH]nnc2c1; c1cc2c(cc1C#N)nn[nH
    ]2    		 1H-benzotriazole-5-carbonitrile;
    5-cyanobenzotriazole
    41099
    VWG
    CHEMBL3798481
    ZINC000000500969    		 2 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (12-14)9-6-5-7-3-1-2-4-8(
    7)11-9/h1-6,14H,(H,12,13);
    RLBGLCXAYWCPDM-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)C(=O)NO; N(O)C(=O)c1cc
    c2c(n1)cccc2; ONC(=O)c1ccc2ccccc2n1    		 N-hydroxyquinoline-2-carboxamide
    41100
    VWH
    ZINC000019883457    		 1 C13 H19 N O2 InChI=1S/C13H19NO2/c1-16-
    12-8-4-5-10(13(12)15)9-14
    -11-6-2-3-7-11/h4-5,8,11,
    14-15H,2-3,6-7,9H2,1H3;
    UXZVPHLFAODMJP-UHFFFAOYSA-N    		 COc1cccc(c1O)CNC2CCCC2; COc1cccc(CNC2CCC
    C2)c1O    		 2-[(cyclopentylamino)methyl]-6-methoxyphenol
    41101
    VWI    		 8 C6 H5 N O5 S InChI=1S/C6H5NO5S/c8-7(9)
    5-1-3-6(4-2-5)13(10,11)12
    /h1-4H,(H,10,11,12);
    SPXOTSHWBDUUMT-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(cc1)[N](=O)=O; c1cc(cc
    c1N(=O)=O)S(=O)(=O)O    		 4-nitrobenzenesulfonic acid
    41102
    VWJ
    ZINC000008701455    		 4 C10 H13 N3 InChI=1S/C10H13N3/c1-7(2)
    11-10-12-8-5-3-4-6-9(8)13
    -10/h3-7H,1-2H3,(H2,11,12
    ,13);
    KRNAPWQWOXYDPY-UHFFFAOYSA-N    		 CC(C)Nc1[nH]c2ccccc2n1; N(c1nc2c(n1)cccc
    2)C(C)C    		 N-(propan-2-yl)-1H-benzimidazol-2-amine
    41103
    VWK    		 1 C22 H20 N2 O3 InChI=1S/C22H20N2O3/c1-24
    (2)22(25)12-13-26-20-7-3-
    4-8-21(20)27-19-9-5-6-17-
    14-16(15-23)10-11-18(17)1
    9/h3-11,14H,12-13H2,1-2H3;
    QIORNPOXHBDSPJ-UHFFFAOYSA-N    		 CN(C)C(=O)CCOc1ccccc1Oc2cccc3c2ccc(c3)C#
    N; CN(C)C(=O)CCOc1ccccc1Oc2cccc3cc(ccc23
    )C#N; CN(C)C(=O)CCOc1ccccc1Oc1cccc2cc(C#
    N)ccc21    		 3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide
    41104
    VWL
    ZINC000019093821    		 1 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c1-8-
    6-9(7-16-8)12(15)14-11-4-
    2-10(13)3-5-11/h2-7H,13H2
    ,1H3,(H,14,15);
    GUTHXYNNQOQQPP-UHFFFAOYSA-N    		 Cc1occ(c1)C(=O)Nc2ccc(N)cc2; Cc1cc(co1)C
    (=O)Nc1ccc(N)cc1; Cc1cc(co1)C(=O)Nc2ccc(
    cc2)N    		 N-(4-aminophenyl)-5-methylfuran-3-carboxamide
    41105
    VWM
    ZINC000074279613    		 1 C8 H13 N O4 InChI=1S/C8H13NO4/c1-6(10
    )9-4-2-3-8(13,5-9)7(11)12
    /h13H,2-5H2,1H3,(H,11,12)
    /t8-/m1/s1;
    CKOGPKPHDCYLTR-MRVPVSSYSA-N    		 CC(=O)N1CCC[C@@](O)(C1)C(O)=O; CC(=O)N1C
    CCC(C1)(C(=O)O)O; CC(=O)N1CCC[C@@](C1)(C
    (=O)O)O; N1(CCCC(O)(C1)C(=O)O)C(C)=O; CC
    (=O)N1CCC[C](O)(C1)C(O)=O    		 (3R)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid
    41106
    VWN
    CHEMBL2064330
    ZINC000084727627    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-21
    -13-5-3-2-4-12(13)18-15(2
    1)10-14-19-16(11-17(23)20
    -14)22-6-8-24-9-7-22/h2-5
    ,11H,6-10H2,1H3,(H,19,20,
    23);
    XLESLWHDVUIEMT-UHFFFAOYSA-N    		 Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4;
    Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc
    14; O=C1C=C(N=C(N1)Cc3nc2ccccc2n3C)N4CCO
    CC4    		 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one
    41107
    VWO    		 1 C10 H9 N O4 S InChI=1S/C10H9NO4S/c11-7-
    2-1-6-3-8(16(13,14)15)5-1
    0(12)9(6)4-7/h1-5,12H,11H
    2,(H,13,14,15);
    HBZVNWNSRNTWPS-UHFFFAOYSA-N    		 c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N; Nc1ccc2c
    c(cc(O)c2c1)[S](O)(=O)=O    		 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid;
    7-amino-1-naphthol-3-sulfonic acid
    41108
    VWP    		 2 C29 H40 N8 O4 InChI=1S/C29H40N8O4/c30-1
    5-4-3-12-23(27(40)35-22(2
    6(31)39)13-6-16-34-29(32)
    33)36-28(41)24-14-7-17-37
    (24)25(38)18-20-10-5-9-19
    -8-1-2-11-21(19)20/h1-2,5
    ,7-11,14,22-24H,3-4,6,12-
    13,15-18,30H2,(H2,31,39)(
    H,35,40)(H,36,41)(H4,32,3
    3,34)/t22-,23-,24-/m0/s1;
    FRFITSHXIRHPKA-HJOGWXRNSA-N    		 NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)Cc2cc
    cc3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=
    O; [H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[
    C@H](CCCCN)NC(=O)[C@@H]1C=CCN1C(=O)Cc2cc
    cc3c2cccc3; c1ccc2c(c1)cccc2CC(=O)N3CC=C
    C3C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)
    N; C1(C=CCN1C(Cc2cccc3c2cccc3)=O)C(NC(C(
    =O)NC(C(=O)N)CCCNC(=N)\N)CCCCN)=O; NCCCC
    [CH](NC(=O)[CH]1C=CCN1C(=O)Cc2cccc3ccccc
    23)C(=O)N[CH](CCCNC(N)=N)C(N)=O    		 N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide
    41109
    VWR
    ZINC000008340179    		 1 C8 H11 N5 S InChI=1S/C8H11N5S/c1-2-13
    -8(10-11-12-13)9-6-7-4-3-
    5-14-7/h3-5H,2,6H2,1H3,(H
    ,9,10,12);
    BKBWXQIEMQPRQD-UHFFFAOYSA-N    		 CCn1nnnc1NCc1cccs1; CCn1nnnc1NCc2sccc2;
    CCn1c(nnn1)NCc2cccs2    		 1-ethyl-N-[(thiophen-2-yl)methyl]-1H-tetrazol-5-amine
    41110
    VWS
    ZINC000004660894    		 2 C16 H12 Cl N O5 S InChI=1S/C16H12ClNO5S/c1-
    9-15(16(19)20)13-8-11(4-7
    -14(13)23-9)18-24(21,22)1
    2-5-2-10(17)3-6-12/h2-8,1
    8H,1H3,(H,19,20);
    UZVVWRBCUSWUON-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl)
    C(=O)O; Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)c
    c3)cc2c1C(O)=O; Clc1ccc(cc1)S(=O)(=O)Nc3
    cc2c(oc(c2C(=O)O)C)cc3    		 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid
    41111
    VWT    		 6 C7 H5 N O3 S InChI=1S/C7H5NO3S/c8-5-6-
    1-3-7(4-2-6)12(9,10)11/h1
    -4H,(H,9,10,11);
    SLBRSTXWIBNAOM-UHFFFAOYSA-N    		 c1cc(ccc1C#N)S(=O)(=O)O; O[S](=O)(=O)c1c
    cc(cc1)C#N    		 4-cyanobenzenesulfonic acid
    41112
    VWU    		 1 C17 H13 Cl3 N2 O2 InChI=1S/C17H13Cl3N2O2/c1
    8-9-17(23)22-4-3-11-1-2-1
    5(20)16(7-11)24-14-6-12(1
    0-21)5-13(19)8-14/h1-2,5-
    8H,3-4,9H2,(H,22,23);
    FODVGONJGOTOHH-UHFFFAOYSA-N    		 ClCC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N
    )c1; Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(
    =O)CCl; c1cc(c(cc1CCNC(=O)CCl)Oc2cc(cc(c
    2)Cl)C#N)Cl    		 2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide
    41113
    VWV
    CHEMBL1308529
    ZINC000034785075    		 3 C8 H15 N O4 S InChI=1S/C8H15NO4S/c1-2-1
    3-8(10)7-9-3-5-14(11,12)6
    -4-9/h2-7H2,1H3;
    KWVBKMSCALADDC-UHFFFAOYSA-N    		 CCOC(=O)CN1CC[S](=O)(=O)CC1; N1(CC(OCC)=
    O)CCS(CC1)(=O)=O; CCOC(=O)CN1CCS(=O)(=O)
    CC1    		 ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate
    41114
    VWW
    ZINC000003975669    		 2 C23 H27 N3 O6 S InChI=1S/C23H27N3O6S/c24-
    17(22(29)30)11-12-19(27)2
    5-18(14-33-13-15-7-3-1-4-
    8-15)21(28)26-20(23(31)32
    )16-9-5-2-6-10-16/h1-10,1
    7-18,20H,11-14,24H2,(H,25
    ,27)(H,26,28)(H,29,30)(H,
    31,32)/t17-,18-,20+/m0/s1;
    ZPSKWMFLCHMEOY-CMKODMSKSA-N    		 N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)N[CH
    ](C(O)=O)c2ccccc2)C(O)=O; c1ccc(cc1)CSCC
    (C(=O)NC(c2ccccc2)C(=O)O)NC(=O)CCC(C(=O)
    O)N; N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)
    C(=O)N[C@@H](C(O)=O)c2ccccc2)C(O)=O; c1c
    cc(cc1)CSC[C@@H](C(=O)N[C@H](c2ccccc2)C(
    =O)O)NC(=O)CC[C@@H](C(=O)O)N; O=C(O)C(N)
    CCC(=O)NC(C(=O)NC(c1ccccc1)C(=O)O)CSCc2c
    cccc2    		 L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]-L-cysteinamide
    41115
    VWX    		 2 C20 H27 N9 O20 P4 InChI=1S/C20H27N9O20P4/c2
    1-15-9-16(23-3-22-15)28(5
    -26-9)19-13(32)11(30)7(45
    -19)1-43-51(37,38)47-14-1
    2(31)8(2-44-52(39,40)49-5
    3(41,42)48-50(34,35)36)46
    -20(14)29-6-27-10-17(29)2
    4-4-25-18(10)33/h3-8,11-1
    4,19-20,30-32H,1-2H2,(H,3
    7,38)(H,39,40)(H,41,42)(H
    2,21,22,23)(H,24,25,33)(H
    2,34,35,36)/t7-,8-,11-,12
    -,13-,14-,19-,20-/m1/s1;
    SWVKSPSEHJCWAI-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[
    C@H]4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO
    [P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]4
    n5cnc6C(=O)NC=Nc56)[CH](O)[CH]3O; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(
    OC4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H
    ]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@
    @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)
    O[C@H]4n5cnc6C(=O)NC=Nc56)[C@@H](O)[C@H]
    3O    		 [[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    41116
    VWY
    ZINC000000571921    		 4 C10 H14 N2 O3 S InChI=1S/C10H14N2O3S/c1-3
    -11-10(13)8-4-6-9(7-5-8)1
    2-16(2,14)15/h4-7,12H,3H2
    ,1-2H3,(H,11,13);
    GWMALJVYSHCCNB-UHFFFAOYSA-N    		 N(CC)C(c1ccc(cc1)NS(C)(=O)=O)=O; CCNC(=O
    )c1ccc(N[S](C)(=O)=O)cc1; CCNC(=O)c1ccc(
    cc1)NS(=O)(=O)C    		 N-ethyl-4-[(methylsulfonyl)amino]benzamide
    41117
    VWZ    		 16 C12 H10 O3 S InChI=1S/C12H10O3S/c13-16
    (14,15)12-8-6-11(7-9-12)1
    0-4-2-1-3-5-10/h1-9H,(H,1
    3,14,15);
    XDTYUYVIGLIFCW-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(cc1)c2ccccc2; c1ccc(cc
    1)c2ccc(cc2)S(=O)(=O)O    		 4-phenylbenzenesulfonic acid
    41118
    VX
    ZINC000002557021    		 31 C3 H9 O3 P InChI=1S/C3H9O3P/c1-3-6-7
    (2,4)5/h3H2,1-2H3,(H,4,5);
    UFZOPKFMKMAWLU-UHFFFAOYSA-N    		 CCO[P@](=O)(C)O; CCO[P](C)(O)=O; CCO[P@]
    (C)(O)=O; CCOP(=O)(C)O; O=P(O)(OCC)C    		 O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP
    41119
    VX0    		 9 C19 H20 F3 N5 O2 InChI=1S/C19H20F3N5O2/c1-
    10-11(2)27-16(15(8-23-27)
    25-5-3-4-17(25)28)9-26(10
    )19(29)24-12-6-13(20)18(2
    2)14(21)7-12/h6-8,10-11H,
    3-5,9H2,1-2H3,(H,24,29);
    SUOFMBIUXLAFSN-UHFFFAOYSA-N    		 C[CH]1[CH](C)n2ncc(N3CCCC3=O)c2CN1C(=O)N
    c4cc(F)c(F)c(F)c4; C[C@@H]1[C@@H](N(Cc2n
    1ncc2N3CCCC3=O)C(=O)Nc4cc(c(c(c4)F)F)F)C
    ; CC1C(N(Cc2n1ncc2N3CCCC3=O)C(=O)Nc4cc(c
    (c(c4)F)F)F)C; C[C@H]1[C@@H](C)n2ncc(N3C
    CCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4    		 (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide
    41120
    VX1
    CHEMBL409038
    DB08707
    ZINC000002567089    		 1 C17 H11 Cl N4 O InChI=1S/C17H11ClN4O/c18-
    12-4-1-10(2-5-12)16-13-9-
    11(3-6-15(13)22-23-16)14-
    7-8-20-17(19)21-14/h1-9H,
    (H2,19,20,21);
    AQVFETGXIRKVAQ-UHFFFAOYSA-N    		 Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2;
    c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl;
    Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4    		 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
    41121
    VX2
    CHEMBL494360
    DB08708
    ZINC000016052733    		 1 C18 H18 F3 N5 InChI=1S/C18H18F3N5/c19-1
    8(20,21)13-6-4-5-12(11-13
    )17-24-23-16-10-9-15(25-2
    6(16)17)22-14-7-2-1-3-8-1
    4/h4-6,9-11,14H,1-3,7-8H2
    ,(H,22,25);
    XYYDXQCAYXOGQT-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CC
    CCC4; FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3C
    CCCC3)c4; FC(F)(F)c1cccc(c1)c2nnc3ccc(NC
    4CCCCC4)nn23    		 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
    41122
    VX3
    CHEMBL406652
    DB08709
    ZINC000001506669    		 1 C21 H15 N O2 InChI=1S/C21H15NO2/c23-21
    (24)17-13-7-12-16-18(14-8
    -3-1-4-9-14)19(22-20(16)1
    7)15-10-5-2-6-11-15/h1-13
    ,22H,(H,23,24);
    OLUDUXWVPIEHDA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3cccc(c3[nH]c2c4ccccc4)C(=O
    )O; OC(=O)c1cccc2c1[nH]c(c3ccccc3)c2c4cc
    ccc4; O=C(O)c1cccc2c1nc(c2c3ccccc3)c4ccc
    cc4    		 2,3-diphenyl-1H-indole-7-carboxylic acid
    41123
    VX4
    ZINC000078482923    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-9-
    3-2-5-13(6-4-9)11(14)10-7
    -15-8-12-10/h7-9H,2-6H2,1
    H3/t9-/m0/s1;
    ORSJIQSXTAJDMZ-VIFPVBQESA-N    		 N2(C(c1cscn1)=O)CCC(C)CCC2; CC1CCCN(CC1)
    C(=O)c2cscn2; C[C@H]1CCCN(CC1)C(=O)c2csc
    n2; C[CH]1CCCN(CC1)C(=O)c2cscn2    		 [(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
    41124
    VX5
    ZINC000019408979    		 1 C12 H22 N2 O InChI=1S/C12H22N2O/c15-12
    (10-5-4-8-13-9-10)14-11-6
    -2-1-3-7-11/h10-11,13H,1-
    9H2,(H,14,15)/t10-/m1/s1;
    VFIIKPDGRULRPR-SNVBAGLBSA-N    		 C1CCC(CC1)NC(=O)C2CCCNC2; C1CCC(CC1)NC(=
    O)[C@@H]2CCCNC2; O=C(NC1CCCCC1)[CH]2CCCN
    C2; O=C(NC1CCCCC1)[C@@H]2CCCNC2; O=C(NC1
    CCCCC1)C1CCCNC1    		 (3R)-N-cyclohexylpiperidine-3-carboxamide
    41125
    VX6
    CHEMBL572878
    ZINC000003820040    		 19 C23 H28 N8 O S InChI=1S/C23H28N8OS/c1-15
    -13-20(29-28-15)25-19-14-
    21(31-11-9-30(2)10-12-31)
    27-23(26-19)33-18-7-5-17(
    6-8-18)24-22(32)16-3-4-16
    /h5-8,13-14,16H,3-4,9-12H
    2,1-2H3,(H,24,32)(H2,25,2
    6,27,28,29);
    GCIKSSRWRFVXBI-UHFFFAOYSA-N    		 O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc
    (nn3)C)cc4)C5CC5; CN1CCN(CC1)c2cc(Nc3[nH
    ]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2; C
    c1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O
    )C4CC4)N5CCN(CC5)C    		 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
    41126
    VX7
    CHEMBL2010601
    DB08820
    ZINC000052509463    		 3 C24 H28 N2 O3 InChI=1S/C24H28N2O3/c1-23
    (2,3)16-11-17(24(4,5)6)20
    (27)12-19(16)26-22(29)15-
    13-25-18-10-8-7-9-14(18)2
    1(15)28/h7-13,27H,1-6H3,(
    H,25,28)(H,26,29);
    PURKAOJPTOLRMP-UHFFFAOYSA-N    		 CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)c
    c1O)C(C)(C)C; O=C2c1ccccc1NC=C2C(Nc3c(cc
    (c(c3)O)C(C)(C)C)C(C)(C)C)=O; CC(C)(C)c1
    cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C
    )C    		 N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
    41127
    VX8
    CHEMBL2103870
    DB09280
    ZINC000064033452    		 3 C24 H18 F2 N2 O5 InChI=1S/C24H18F2N2O5/c1-
    13-5-8-19(27-20(13)14-3-2
    -4-15(11-14)21(29)30)28-2
    2(31)23(9-10-23)16-6-7-17
    -18(12-16)33-24(25,26)32-
    17/h2-8,11-12H,9-10H2,1H3
    ,(H,29,30)(H,27,28,31);
    UFSKUSARDNFIRC-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)
    nc1c5cccc(c5)C(O)=O; O=C(O)c1cccc(c1)c1n
    c(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1
    ; Cc1ccc(nc1c2cccc(c2)C(=O)O)NC(=O)C3(CC
    3)c4ccc5c(c4)OC(O5)(F)F    		 Lumacaftor;
    3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid;
    VX-809
    41128
    VX9    		 4 C31 H56 O4 InChI=1S/C31H56O4/c1-7-23
    (4)28(24(5)11-8-10-22(2)3
    )13-9-12-25-14-15-26-20-2
    7(18-19-31(26,6)21-25)35-
    30(34)17-16-29(32)33/h22-
    28H,7-21H2,1-6H3,(H,32,33
    )/t23-,24+,25-,26-,27-,28
    -,31+/m0/s1;
    CAWMEKGHGQMGSF-ZGQNKYPXSA-N    		 CCC(C)C(CCCC1CCC2CC(CCC2(C1)C)OC(=O)CCC(
    =O)O)C(C)CCCC(C)C; CC[C@H](C)[C@H](CCC[C
    @H]1CC[C@H]2C[C@H](CC[C@]2(C)C1)OC(=O)CC
    C(O)=O)[C@H](C)CCCC(C)C; CC[C@H](C)[C@H]
    (CCC[C@H]1CC[C@H]2C[C@H](CC[C@@]2(C1)C)O
    C(=O)CCC(=O)O)[C@H](C)CCCC(C)C; CC[CH](C
    )[CH](CCC[CH]1CC[CH]2C[CH](CC[C]2(C)C1)O
    C(=O)CCC(O)=O)[CH](C)CCCC(C)C    		 4-[[(2~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(4~{S},5~{R})-4-[(2~{S})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid
    41129
    VXA
    DB02825    		 5 C H4 O2 P InChI=1S/CH5O2P/c1-4(2)3/
    h4H,1H3,(H,2,3)/p-1;
    BCDIWLCKOCHCIH-UHFFFAOYSA-M    		 CP(=O)[O-]; C[PH]([O-])=O; [O-]P(=O)C; C
    [P@H](=O)[O-]    		 METHYLPHOSPHONIC ACID ESTER GROUP
    41130
    VXB
    ZINC000002989803    		 3 C9 H11 Br N2 O2 InChI=1S/C9H11BrN2O2/c1-1
    4-3-2-12-9(13)7-4-8(10)6-
    11-5-7/h4-6H,2-3H2,1H3,(H
    ,12,13);
    QOVBXIIYBOEIMU-UHFFFAOYSA-N    		 O=C(NCCOC)c1cncc(Br)c1; COCCNC(=O)c1cc(c
    nc1)Br; COCCNC(=O)c1cncc(Br)c1    		 5-bromo-N-(2-methoxyethyl)pyridine-3-carboxamide
    41131
    VXC    		 6 C6 H5 Br O3 S InChI=1S/C6H5BrO3S/c7-5-1
    -3-6(4-2-5)11(8,9)10/h1-4
    H,(H,8,9,10);
    PXACTUVBBMDKRW-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(Br)cc1; c1cc(ccc1S(=O)
    (=O)O)Br    		 4-bromanylbenzenesulfonic acid
    41132
    VXD
    ZINC000003399182    		 2 C9 H11 Cl N2 O InChI=1S/C9H11ClN2O/c1-6-
    7(10)3-2-4-8(6)12-9(13)5-
    11/h2-4H,5,11H2,1H3,(H,12
    ,13);
    FPQHYOUXKZRHSA-UHFFFAOYSA-N    		 Cc1c(Cl)cccc1NC(=O)CN; Cc1c(cccc1Cl)NC(=
    O)CN; N(C(=O)CN)c1cccc(c1C)Cl    		 N-(3-chloro-2-methylphenyl)glycinamide
    41133
    VXE    		 3 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c1-2-
    13-7-9-14(10-8-13)20(25)2
    3-18(21(26)27)11-15-12-19
    (24)22-17-6-4-3-5-16(15)1
    7/h3-10,12,18H,2,11H2,1H3
    ,(H,22,24)(H,23,25)(H,26,
    27)/t18-/m0/s1;
    MOLLEYXWWDYLEA-SFHVURJKSA-N    		 CCc1ccc(cc1)C(=O)NC(CC2=CC(=O)Nc3c2cccc3
    )C(=O)O; CCc1ccc(cc1)C(=O)NC(CC1=CC(=O)N
    c2ccccc21)C(=O)O; CCc1ccc(cc1)C(=O)N[CH]
    (CC2=CC(=O)Nc3ccccc23)C(O)=O; CCc1ccc(cc
    1)C(=O)N[C@@H](CC2=CC(=O)Nc3ccccc23)C(O)
    =O; CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)N
    c3c2cccc3)C(=O)O    		 N-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
    41134
    VXF
    ZINC000020230834    		 2 C10 H15 N3 O InChI=1S/C10H15N3O/c11-8-
    9-1-2-12-10(7-9)13-3-5-14
    -6-4-13/h1-2,7H,3-6,8,11H
    2;
    NHFVDBCQOZATNT-UHFFFAOYSA-N    		 c1cnc(cc1CN)N2CCOCC2; NCc1cc(ncc1)N1CCOC
    C1; NCc1ccnc(c1)N2CCOCC2    		 1-[2-(morpholin-4-yl)pyridin-4-yl]methanamine
    41135
    VXG    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-9(1
    5)14-7-11(12(8-14)13(16)1
    7)10-5-3-2-4-6-10/h2-6,11
    -12H,7-8H2,1H3,(H,16,17)/
    t11-,12+/m0/s1;
    UJHLINFGICYWPQ-NWDGAFQWSA-N    		 CC(=O)N1C[C@H]([C@@H](C1)c2ccccc2)C(O)=O
    ; N2(C(C)=O)CC(c1ccccc1)C(C2)C(=O)O; CC(
    =O)N1CC(C(C1)C(=O)O)c2ccccc2; CC(=O)N1C[
    CH]([CH](C1)c2ccccc2)C(O)=O; CC(=O)N1C[C
    @H]([C@@H](C1)C(=O)O)c2ccccc2    		 (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
    41136
    VXH    		 7 C5 H5 N O3 S InChI=1S/C5H5NO3S/c7-10(8
    ,9)5-2-1-3-6-4-5/h1-4H,(H
    ,7,8,9);
    DVECLMOWYVDJRM-UHFFFAOYSA-N    		 c1cc(cnc1)S(=O)(=O)O; O[S](=O)(=O)c1cccn
    c1    		 pyridine-3-sulfonic acid
    41137
    VXI    		 4 C28 H38 N2 O5 InChI=1S/C28H38N2O5/c1-32
    -24-8-7-20(14-25(24)33-2)
    9-12-29-11-5-6-21(18-29)1
    9-30-13-10-22-15-26(34-3)
    27(35-4)16-23(22)17-28(30
    )31/h7-8,14-16,21H,5-6,9-
    13,17-19H2,1-4H3/t21-/m0/
    s1;
    OBUFMJDDZTXJPY-NRFANRHFSA-N    		 COc1ccc(CCN2CCC[CH](C2)CN3CCc4cc(OC)c(OC
    )cc4CC3=O)cc1OC; COc1ccc(CCN2CCC[C@@H](C
    2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC; COc1
    ccc(cc1OC)CCN2CCCC(C2)CN3CCc4cc(c(cc4CC3
    =O)OC)OC; COc1ccc(cc1OC)CCN2CCC[C@@H](C2
    )CN3CCc4cc(c(cc4CC3=O)OC)OC    		 3-[[(3~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one;
    Cilobradine
    41138
    VXJ
    CHEMBL4746301    		 9 C19 H16 Cl F N4 O InChI=1S/C19H16ClFN4O/c20
    -15-10-13(6-7-16(15)21)22
    -19(26)25-9-8-17-14(11-25
    )18(24-23-17)12-4-2-1-3-5
    -12/h1-7,10H,8-9,11H2,(H,
    22,26)(H,23,24);
    KJJIMZOASWDMDJ-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(n[nH]2)CCN(C3)C(=O)Nc4cc
    c(c(c4)Cl)F; Fc1ccc(NC(=O)N2CCc3n[nH]c(c
    3C2)c4ccccc4)cc1Cl; c1c(c(cc(c1)NC(=O)N2
    Cc3c(CC2)nnc3c4ccccc4)Cl)F    		 N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
    41139
    VXK    		 1 C8 H10 Br N O S InChI=1S/C8H10BrNOS/c1-2-
    3-10-8(11)6-4-7(9)12-5-6/
    h4-5H,2-3H2,1H3,(H,10,11);
    WVFORFDVRAXIRI-UHFFFAOYSA-N    		 O=C(NCCC)c1csc(Br)c1; CCCNC(=O)c1cc(sc1)
    Br; CCCNC(=O)c1csc(Br)c1    		 5-bromo-N-propylthiophene-3-carboxamide
    41140
    VXL
    CHEMBL3426618
    ZINC000230458957    		 2 C31 H43 N3 O10 S InChI=1S/C31H43N3O10S/c1-
    20(2)15-34(45(38,39)23-12
    -10-22(40-4)11-13-23)16-2
    5(35)24(14-21-8-6-5-7-9-2
    1)33-31(37)44-27-18-43-30
    -29(27)26(17-42-30)41-19-
    28(36)32-3/h5-13,20,24-27
    ,29-30,35H,14-19H2,1-4H3,
    (H,32,36)(H,33,37)/t24-,2
    5+,26-,27-,29-,30+/m0/s1;
    RKOIHQGLQXEINT-RUVRZYSVSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(
    CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc(cc4)OC; O
    =S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=
    O)OC2C3C(OCC(=O)NC)COC3OC2)Cc4ccccc4; CC
    (C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H
    ]2CO[C@@H]3[C@H]2[C@H](CO3)OCC(=O)NC)O)S
    (=O)(=O)c4ccc(cc4)OC; CNC(=O)CO[C@H]1CO[
    C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C
    @H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)
    [C@H]12; CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(
    =O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](
    =O)(=O)c4ccc(OC)cc4)[CH]12    		 (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    41141
    VXM    		 14 C15 H11 F N2 O3 InChI=1S/C15H11FN2O3/c16-
    9-4-5-12(19)8(6-9)7-17-11
    -3-1-2-10-13(11)15(21)18-
    14(10)20/h1-6,17,19H,7H2,
    (H,18,20,21);
    KOZDXWZBBVAXGG-UHFFFAOYSA-N    		 c1cc2c(c(c1)NCc3cc(ccc3O)F)C(=O)NC2=O; O
    c1ccc(F)cc1CNc2cccc3C(=O)NC(=O)c23; C1(N
    C(c2c1cccc2NCc3cc(F)ccc3O)=O)=O    		 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
    41142
    VXN    		 6 C6 H5 Cl O3 S InChI=1S/C6H5ClO3S/c7-5-1
    -3-6(4-2-5)11(8,9)10/h1-4
    H,(H,8,9,10);
    RJWBTWIBUIGANW-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(Cl)cc1; c1cc(ccc1S(=O)
    (=O)O)Cl    		 4-chloranylbenzenesulfonic acid
    41143
    VXO
    ZINC000095920997    		 3 C25 H28 N2 O5 InChI=1S/C25H28N2O5/c1-15
    (2)9-16(10-17-7-8-21-24(3
    2-14-31-21)23(17)25(29)30
    )12-27-22(28)11-18-13-26-
    20-6-4-3-5-19(18)20/h3-8,
    13,15-16,26H,9-12,14H2,1-
    2H3,(H,27,28)(H,29,30)/t1
    6-/m0/s1;
    MHGZHTDTSPSYHZ-INIZCTEOSA-N    		 CC(C)C[CH](CNC(=O)Cc1c[nH]c2ccccc12)Cc3c
    cc4OCOc4c3C(O)=O; O=C(O)c1c(ccc2OCOc12)C
    C(CC(C)C)CNC(=O)Cc4c3ccccc3nc4; CC(C)CC(
    Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4
    c3cccc4; CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)
    OCO2)CNC(=O)Cc3c[nH]c4c3cccc4; CC(C)C[C@
    H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4
    c3C(O)=O    		 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
    41144
    VXP    		 10 C15 H11 Cl N2 O3 InChI=1S/C15H11ClN2O3/c16
    -9-4-8(5-10(19)6-9)7-17-1
    2-3-1-2-11-13(12)15(21)18
    -14(11)20/h1-6,17,19H,7H2
    ,(H,18,20,21);
    FVZAQJMHARITOQ-UHFFFAOYSA-N    		 c1cc2c(c(c1)NCc3cc(cc(c3)Cl)O)C(=O)NC2=O
    ; Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1
    ; c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl    		 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
    41145
    VXQ
    ZINC000000158517    		 2 C9 H11 N O InChI=1S/C9H11NO/c10-6-7-
    1-2-9-8(5-7)3-4-11-9/h1-2
    ,5H,3-4,6,10H2;
    WQXWNTPLZFVZNX-UHFFFAOYSA-N    		 NCc1ccc2OCCc2c1; c1cc2c(cc1CN)CCO2; O2c1
    ccc(cc1CC2)CN    		 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
    41146
    VXR
    CHEMBL234569
    DB08710
    ZINC000028816704    		 2 C18 H15 F N6 O2 S InChI=1S/C18H15FN6O2S/c1-
    2-12-7-8-13(27-12)9-14-17
    (26)21-18(28-14)20-15(16-
    22-24-25-23-16)10-3-5-11(
    19)6-4-10/h3-9,15H,2H2,1H
    3,(H,20,21,26)(H,22,23,24
    ,25)/b14-9-/t15-/m0/s1;
    BKZOQCGDCHOGOQ-MZLJFPOFSA-N    		 CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3
    ccc(cc3)F)c4[nH]nnn4; CCc1oc(cc1)C=C2SC(
    =NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4; CCc
    1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c
    4[nH]nnn4; Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=
    O)C(\S3)=C\c4oc(cc4)CC; CCc1oc(cc1)\C=C2
    /SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4    		 (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE
    41147
    VXS    		 19 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c20-1
    4-9-2-1-5-11(14)6-4-10-18
    -13-8-3-7-12-15(13)17(22)
    19-16(12)21/h1-3,5,7-9,18
    ,20H,4,6,10H2,(H,19,21,22
    );
    SNSQGKXXZRXXJB-UHFFFAOYSA-N    		 Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23; C(c1
    c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O; c1cc
    c(c(c1)CCCNc2cccc3c2C(=O)NC3=O)O    		 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    41148
    VXT    		 2 C61 H108 N16 O16 InChI=1S/C61H108N16O16/c7
    8-33-49-57(86)53(82)29-70
    (49)17-9-1-5-13-21-74-26-
    45(63-67-74)37-90-41-61(4
    2-91-38-46-27-75(68-64-46
    )22-14-6-2-10-18-71-30-54
    (83)58(87)50(71)34-79,43-
    92-39-47-28-76(69-65-47)2
    3-15-7-3-11-19-72-31-55(8
    4)59(88)51(72)35-80)44-93
    -40-48-25-62-66-77(48)24-
    16-8-4-12-20-73-32-56(85)
    60(89)52(73)36-81/h25-28,
    49-60,78-89H,1-24,29-44H2
    /t49?,50?,51?,52-,53?,54?
    ,55?,56-,57?,58?,59?,60+,
    61?/m0/s1;
    BABIPLNVVXCNQC-AMTCWONISA-N    		 OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(C
    CCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCC
    N6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[
    C@H](O)[C@H](O)[C@@H]8CO)nn2; c1c(n(nn1)
    CCCCCCN2CC(C(C2CO)O)O)COCC(COCc3cn(nn3)C
    CCCCCN4CC(C(C4CO)O)O)(COCc5cn(nn5)CCCCCC
    N6CC(C(C6CO)O)O)COCc7cn(nn7)CCCCCCN8CC(C
    (C8CO)O)O; OCC1C(O)C(O)CN1CCCCCCn2cc(COC
    C(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COC
    c5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn
    7CCCCCCN8C[CH](O)[CH](O)[CH]8CO)nn2; c1c
    (n(nn1)CCCCCCN2C[C@@H]([C@@H]([C@@H]2CO)
    O)O)COCC(COCc3cn(nn3)CCCCCCN4CC(C(C4CO)O
    )O)(COCc5cn(nn5)CCCCCCN6CC(C(C6CO)O)O)CO
    Cc7cn(nn7)CCCCCCN8CC(C(C8CO)O)O    		 2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol
    41149
    VXU
    CHEMBL4516096
    ZINC000002540083    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c11-7-
    8-3-1-4-9-10(8)13-6-2-5-1
    2-9/h1,3-4H,2,5-7,11H2;
    ZXJOKQNPRXXPJT-UHFFFAOYSA-N    		 NCc1cccc2OCCCOc12; O1c2c(OCCC1)cccc2CN;
    c1cc(c2c(c1)OCCCO2)CN    		 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine;
    CC00413
    41150
    VXV    		 19 C17 H15 Cl N2 O3 InChI=1S/C17H15ClN2O3/c18
    -11-7-10(8-12(21)9-11)3-2
    -6-19-14-5-1-4-13-15(14)1
    7(23)20-16(13)22/h1,4-5,7
    -9,19,21H,2-3,6H2,(H,20,2
    2,23);
    BCBHSHIOMUVWNJ-UHFFFAOYSA-N    		 Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1
    ; c1cc2c(c(c1)NCCCc3cc(cc(c3)Cl)O)C(=O)N
    C2=O; C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc(
    cc(c3)O)Cl    		 4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    41151
    VXW
    ZINC000006814450    		 1 C12 H15 N O2 InChI=1S/C12H15NO2/c1-9-3
    -5-11(6-4-9)8-13-12(15)7-
    10(2)14/h3-6H,7-8H2,1-2H3
    ,(H,13,15);
    VEIYXUWSYZVVJQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)CC(=O)C; CC(=O)CC(=O)N
    Cc1ccc(C)cc1    		 N-[(4-methylphenyl)methyl]-3-oxobutanamide
    41152
    VXX
    CHEMBL486214
    DB08711
    ZINC000000388238    		 3 C9 H10 O4 InChI=1S/C9H10O4/c1-12-8-
    5-6(9(11)13-2)3-4-7(8)10/
    h3-5,10H,1-2H3;
    BVWTXUYLKBHMOX-UHFFFAOYSA-N    		 O=C(OC)c1cc(OC)c(O)cc1; COC(=O)c1ccc(O)c
    (OC)c1; COc1cc(ccc1O)C(=O)OC    		 METHYL VANILLATE
    41153
    VXY
    CHEMBL4756555    		 1 C20 H25 F3 N8 O4 InChI=1S/C20H25F3N8O4/c21
    -13(22)9-35-19(33)31-2-1-
    20(10-31,11-32)29-16-14(2
    3)15(12-7-25-17(24)26-8-1
    2)27-18(28-16)30-3-5-34-6
    -4-30/h7-8,13,32H,1-6,9-1
    1H2,(H2,24,25,26)(H,27,28
    ,29)/t20-/m0/s1;
    RTOREZYNLPQUKM-FQEVSTJZSA-N    		 c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)NC4(CC
    N(C4)C(=O)OCC(F)F)CO)F; c1c(cnc(n1)N)c2c
    (c(nc(n2)N3CCOCC3)N[C@]4(CCN(C4)C(=O)OCC
    (F)F)CO)F; Nc1ncc(cn1)c2nc(nc(N[C]3(CO)C
    CN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4; Nc1ncc(
    cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F
    )F)c2F)N4CCOCC4; c1c(cnc(n1)N)c3c(c(nc(N
    2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F    		 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate
    41154
    VXZ    		 20 C7 H7 N O5 S InChI=1S/C7H7NO5S/c8-6-2-
    1-4(14(11,12)13)3-5(6)7(9
    )10/h1-3H,8H2,(H,9,10)(H,
    11,12,13);
    MJNYPLCGWXFYPD-UHFFFAOYSA-N    		 Nc1ccc(cc1C(O)=O)[S](O)(=O)=O; c1cc(c(cc
    1S(=O)(=O)O)C(=O)O)N    		 2-azanyl-5-sulfo-benzoic acid
    41155
    VY0    		 1 C17 H19 N7 O InChI=1S/C17H19N7O/c25-16
    -13-10-14(24-23-13)21-15-
    11-6-2-3-7-12(11)20-17(22
    -15)19-9-5-1-4-8-18-16/h2
    -3,6-7,10H,1,4-5,8-9H2,(H
    ,18,25)(H3,19,20,21,22,23
    ,24);
    XBWKVZHZUZNMJE-UHFFFAOYSA-N    		 O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2;
    c1ccc2c(c1)c3nc(n2)NCCCCCNC(=O)c4cc(n[n
    H]4)N3    		 macrocyclic inhibitor
    41156
    VY1
    CHEMBL3919768    		 1 C19 H27 N9 O3 S InChI=1S/C19H27N9O3S/c1-2
    1-32(29,30)27-4-2-14(12-2
    7)28-5-3-15-16(13-10-22-1
    8(20)23-11-13)24-19(25-17
    (15)28)26-6-8-31-9-7-26/h
    10-11,14,21H,2-9,12H2,1H3
    ,(H2,20,22,23)/t14-/m0/s1;
    GDUURIYHJNAYDO-AWEZNQCLSA-N    		 CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c
    4cnc(nc4)N)N5CCOCC5; CNS(=O)(=O)N1CCC(C1
    )N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5; c1c
    (cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)
    =O)nc(N4CCOCC4)n5; CN[S](=O)(=O)N1CC[CH]
    (C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5;
    CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc
    3c4cnc(N)nc4)N5CCOCC5    		 (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
    41157
    VY2
    ZINC000005324882    		 1 C11 H13 N O3 InChI=1S/C11H13NO3/c1-3-1
    5-11(14)10(13)12-9-6-4-5-
    8(2)7-9/h4-7H,3H2,1-2H3,(
    H,12,13);
    QXPRZYLYGVIPFZ-UHFFFAOYSA-N    		 CCOC(=O)C(=O)Nc1cccc(C)c1; O=C(Nc1cc(C)c
    cc1)C(=O)OCC; CCOC(=O)C(=O)Nc1cccc(c1)C    		 ethyl (3-methylanilino)(oxo)acetate
    41158
    VY3    		 2 C42 H62 Cl N7 O8 InChI=1S/C42H62ClN7O8/c1-
    33(51)45-15-21-54-23-25-5
    6-27-29-58-31-30-57-28-26
    -55-24-22-53-20-10-39(52)
    50-18-16-49(17-19-50)36-8
    -9-37-38(32-36)47-41(48-4
    0(37)46-14-13-44)42(11-2-
    3-12-42)34-4-6-35(43)7-5-
    34/h4-9,32H,2-3,10-31,44H
    2,1H3,(H,45,51)(H,46,47,4
    8);
    DKUYAWVMZOOWFE-UHFFFAOYSA-N    		 CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC
    1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(C
    l)cc5; CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N
    1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCC4)
    c5ccc(cc5)Cl    		 ~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
    41159
    VY4
    CHEMBL3901131    		 1 C24 H34 N8 O3 InChI=1S/C24H34N8O3/c1-23
    (2,3)35-22(33)31-8-6-24(4
    ,15-31)32-7-5-17-18(16-13
    -26-20(25)27-14-16)28-21(
    29-19(17)32)30-9-11-34-12
    -10-30/h13-14H,5-12,15H2,
    1-4H3,(H2,25,26,27)/t24-/
    m0/s1;
    MEWKDLGRKBRJAF-DEOSSOPVSA-N    		 CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc
    (nc3c4cnc(N)nc4)N5CCOCC5; CC(C)(C)OC(=O)
    N1CC[C](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)
    N5CCOCC5; CC1(CCN(C1)C(=O)OC(C)(C)C)N2CC
    c3c2nc(nc3c4cnc(nc4)N)N5CCOCC5; C[C@@]1(
    CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cn
    c(nc4)N)N5CCOCC5; c1c(cnc(n1)N)c5c2c(N(C
    C2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC
    4)n5    		 tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
    41160
    VY5    		 0 C16 H28 N2 O11 InChI=1S/C16H28N2O11/c1-5
    (21)17-9-13(25)14(8(4-20)
    27-15(9)26)29-16-10(18-6(
    2)22)12(24)11(23)7(3-19)2
    8-16/h7-16,19-20,23-26H,3
    -4H2,1-2H3,(H,17,21)(H,18
    ,22)/t7-,8-,9-,10-,11-,12
    -,13-,14-,15+,16+/m1/s1;
    CDOJPCSDOXYJJF-JSCVLIECSA-N    		 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)
    O)O)NC(=O)C)O; CC(=O)N[C@@H]1[C@H]([C@@H
    ]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O; CC(=O
    )N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](
    CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH]1O; CC
    (=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C
    @@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC
    (C)=O)[C@@H]1O; CC(=O)NC1C(O)C(OC2OC(CO)
    C(O)C(O)C2NC(C)=O)C(CO)OC1O    		 2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose;
    N,N'-Diacetylchitobiose
    41161
    VY6
    ZINC000000316337    		 1 C10 H13 N O4 InChI=1S/C10H13NO4/c12-10
    (13)8-1-4-15-9(8)7-11-2-5
    -14-6-3-11/h1,4H,2-3,5-7H
    2,(H,12,13);
    WSBKJYRHFNGTRA-UHFFFAOYSA-N    		 OC(=O)c1ccoc1CN2CCOCC2; c1coc(c1C(=O)O)C
    N2CCOCC2; O=C(O)c1ccoc1CN1CCOCC1    		 2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid
    41162
    VY7    		 1 C20 H24 N6 O4 InChI=1S/C20H24N6O4/c21-1
    8-13-9-26(10-14(13)23-20(
    22)24-18)17(27)11-30-16-4
    -2-1-3-15(16)25-7-5-12(6-
    8-25)19(28)29/h1-4,12H,5-
    11H2,(H,28,29)(H4,21,22,2
    3,24);
    GJSALIBRKRZNLE-UHFFFAOYSA-N    		 C(Oc1c(cccc1)N2CCC(CC2)C(=O)O)C(N3Cc4c(C
    3)nc(N)nc4N)=O; c1ccc(c(c1)N2CCC(CC2)C(=
    O)O)OCC(=O)N3Cc4c(nc(nc4N)N)C3; Nc1nc(N)
    c2CN(Cc2n1)C(=O)COc3ccccc3N4CCC(CC4)C(O)
    =O    		 1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid
    41163
    VY8    		 2 C12 H19 N3 O S InChI=1S/C12H19N3OS/c1-15
    (2)9-8-13-12(17)14-10-6-4
    -5-7-11(10)16-3/h4-7H,8-9
    H2,1-3H3,(H2,13,14,17);
    WGGARZSAXKSVFS-UHFFFAOYSA-N    		 CN(C)CCNC(=S)Nc1ccccc1OC; COc1ccccc1NC(=
    S)NCCN(C)C    		 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
    41164
    VY9    		 6 C12 H23 N O4 InChI=1S/C12H23NO4/c1-2-3
    -4-5-6-7-10(8-11(14)15)13
    -9-12(16)17/h10,13H,2-9H2
    ,1H3,(H,14,15)(H,16,17);
    DKLSSPDDVJYWNG-UHFFFAOYSA-N    		 CCCCCCC[C@@H](CC(O)=O)NCC(O)=O; CCCCCCC[
    CH](CC(O)=O)NCC(O)=O; CCCCCCCC(CC(=O)O)N
    CC(=O)O; CCCCCCC[C@H](CC(=O)O)NCC(=O)O    		 (3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid
    41165
    VYA    		 0 C17 H21 N3 O4 InChI=1S/C17H21N3O4/c1-10
    (2)7-13(18)16-19-14(17(24
    )20(16)9-15(22)23)8-11-3-
    5-12(21)6-4-11/h3-6,8,10,
    13,21H,7,9,18H2,1-2H3,(H,
    22,23)/b14-8-/t13-/m0/s1;
    ALXOAIZIOMYWBO-IAOKNECISA-N    		 CC(C)CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O
    )O)N; CC(C)C[CH](N)C1=NC(=Cc2ccc(O)cc2)C
    (=O)N1CC(O)=O; CC(C)C[C@H](N)C1=N\C(=C/c
    2ccc(O)cc2)C(=O)N1CC(O)=O; CC(C)C[C@@H](
    C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N    		 2-[(4~{Z})-2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
    PEPTIDE DERIVED CHROMOPHORE
    41166
    VYB
    CHEMBL1740788
    ZINC000002862243    		 3 C9 H12 Br N O InChI=1S/C9H12BrNO/c10-9-
    3-1-2-8(6-9)7-11-4-5-12/h
    1-3,6,11-12H,4-5,7H2;
    PWFAZOJNSCGBPM-UHFFFAOYSA-N    		 Brc1cc(CNCCO)ccc1; c1cc(cc(c1)Br)CNCCO;
    OCCNCc1cccc(Br)c1    		 2-{[(3-bromophenyl)methyl]amino}ethan-1-ol
    41167
    VYC    		 2 C29 H25 Cl F N3 O3 InChI=1S/C29H25ClFN3O3/c3
    0-29-23(4-3-6-26(29)25-5-
    1-2-7-27(25)31)19-36-24-9
    -8-22(17-33-10-11-35)28(1
    3-24)37-18-21-12-20(14-32
    )15-34-16-21/h1-9,12-13,1
    5-16,33,35H,10-11,17-19H2;
    DSELNKYPNSPLEU-UHFFFAOYSA-N    		 OCCNCc1ccc(OCc2cccc(c2Cl)c3ccccc3F)cc1OC
    c4cncc(c4)C#N; c1ccc(c(c1)c2cccc(c2Cl)CO
    c3ccc(c(c3)OCc4cc(cnc4)C#N)CNCCO)F    		 5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{E})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-carbonitrile
    41168
    VYD
    CHEMBL2204736
    ZINC000095563276    		 2 C24 H37 Cl N4 O2 InChI=1S/C24H37ClN4O2/c1-
    17(2)9-10-27-23(31)19-11-
    18(12-26-13-19)14-28-15-2
    2(30)29(16-24(28,3)4)21-8
    -6-5-7-20(21)25/h5-8,17-1
    9,26H,9-16H2,1-4H3,(H,27,
    31)/t18-,19+/m1/s1;
    XGYKQWJDBJCEAW-MOPGFXCFSA-N    		 CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)
    N(CC2(C)C)c3ccccc3Cl; CC(C)CCNC(=O)C1CC(
    CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl; Clc3
    ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1
    )C(C2)(C)C; CC(C)CCNC(=O)[CH]1CNC[CH](C1
    )CN2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CCN
    C(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(
    C)C)c3ccccc3Cl    		 (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide
    41169
    VYE
    CHEMBL2220087
    ZINC000095563355    		 2 C23 H35 Cl N4 O2 InChI=1S/C23H35ClN4O2/c1-
    16(2)9-10-26-22(30)17-11-
    18(13-25-12-17)28-14-21(2
    9)27(15-23(28,3)4)20-8-6-
    5-7-19(20)24/h5-8,16-18,2
    5H,9-15H2,1-4H3,(H,26,30)
    /t17-,18+/m0/s1;
    OIPASSZLGANZOF-ZWKOTPCHSA-N    		 CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O
    )N(CC2(C)C)c3ccccc3Cl; CC(C)CCNC(=O)[CH]
    1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
    ; CC(C)CCNC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C
    )C)c3ccccc3Cl; CC(C)CCNC(=O)[C@H]1C[C@H]
    (CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl; Clc3
    ccccc3N2C(=O)CN(C1CNCC(C(=O)NCCC(C)C)C1)
    C(C2)(C)C    		 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
    41170
    VYF
    CHEMBL2220069
    ZINC000095563697    		 2 C27 H43 Cl N4 O2 InChI=1S/C27H43ClN4O2/c1-
    18(2)11-21(12-19(3)4)30-2
    6(34)20-13-22(15-29-14-20
    )32-16-25(33)31(17-27(32,
    5)6)24-10-8-7-9-23(24)28/
    h7-10,18-22,29H,11-17H2,1
    -6H3,(H,30,34)/t20-,22+/m
    0/s1;
    VVEBLTKFUFYNOR-RBBKRZOGSA-N    		 CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N
    2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CC(CC(
    C)C)NC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2(
    C)C)c3ccccc3Cl; Clc3ccccc3N2C(=O)CN(C1CN
    CC(C(=O)NC(CC(C)C)CC(C)C)C1)C(C2)(C)C; C
    C(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)
    N2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CC(CC
    (C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c
    3ccccc3Cl    		 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide
    41171
    VYG    		 1 C20 H27 F3 N6 O2 InChI=1S/C20H27F3N6O2/c1-
    2-14-16(17(24)28-19(25)27
    -14)30-11-4-12-31-18-15(5
    -3-8-26-18)29-9-6-13(7-10
    -29)20(21,22)23/h3,5,8,13
    H,2,4,6-7,9-12H2,1H3,(H4,
    24,25,27,28);
    KHPDUBAKUFVHPS-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C
    (F)(F)F; CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn
    2)N3CCC(CC3)C(F)(F)F; C(C)c1c(c(nc(n1)N)
    N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3    		 6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine
    41172
    VYH    		 1 C30 H36 Cl N7 O2 InChI=1S/C30H36ClN7O2/c1-
    21-6-4-7-27(35-21)22-8-9-
    24(26(31)19-22)25-18-23-2
    0-34-30(33-11-5-12-37-14-
    16-40-17-15-37)36-28(23)3
    8(29(25)39)13-3-2-10-32/h
    4,6-9,18-20H,2-3,5,10-17,
    32H2,1H3,(H,33,34,36);
    LPNYPGSVVFRVQQ-UHFFFAOYSA-N    		 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(
    C3=O)CCCCN)NCCCN5CCOCC5; Cc1cccc(n1)c2cc
    c(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CC
    CCN)C3=O    		 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
    41173
    VYI
    CHEMBL4544537
    ZINC000263620497    		 1 C21 H18 F2 N2 O3 S InChI=1S/C21H18F2N2O3S/c2
    2-15-8-10-16(11-9-15)29(2
    6,27)25-12-13-28-21-7-3-6
    -19(17(21)14-25)24-20-5-2
    -1-4-18(20)23/h1-11,24H,1
    2-14H2;
    HCJWPYDAKXNGHM-UHFFFAOYSA-N    		 Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccc
    cc4F)c3C2; c1ccc(c(c1)Nc2cccc3c2CN(CCO3)
    S(=O)(=O)c4ccc(cc4)F)F    		 N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE
    41174
    VYJ
    CHEMBL2381340
    ZINC000096270216    		 19 C36 H46 N8 O3 InChI=1S/C36H46N8O3/c1-4-
    47-32-23-25(34(45)43-17-1
    5-26(16-18-43)42-21-19-40
    (2)20-22-42)13-14-29(32)3
    8-36-37-24-31-33(39-36)44
    (27-9-5-6-10-27)30-12-8-7
    -11-28(30)35(46)41(31)3/h
    7-8,11-14,23-24,26-27H,4-
    6,9-10,15-22H2,1-3H3,(H,3
    7,38,39);
    XVBGRTMNFNMINE-UHFFFAOYSA-N    		 CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N
    3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C; C
    COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5C
    CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7; C1
    (CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2
    N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7    		 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41175
    VYK
    CHEMBL4542994
    ZINC000006975734    		 1 C10 H13 Cl N2 O InChI=1S/C10H13ClN2O/c1-1
    3(7-10(12)14)6-8-3-2-4-9(
    11)5-8/h2-5H,6-7H2,1H3,(H
    2,12,14);
    RIKLZHNBGITIMS-UHFFFAOYSA-N    		 Clc1cc(CN(C)CC(N)=O)ccc1; CN(Cc1cccc(c1)
    Cl)CC(=O)N; CN(CC(N)=O)Cc1cccc(Cl)c1    		 N~2~-[(3-chlorophenyl)methyl]-N~2~-methylglycinamide
    41176
    VYM
    CHEMBL3356573
    ZINC000011847708    		 1 C13 H16 N2 O InChI=1S/C13H16N2O/c14-11
    -6-5-9-2-1-7-15(12(9)8-11
    )13(16)10-3-4-10/h5-6,8,1
    0H,1-4,7,14H2;
    ZNDAWHMDCROZJT-UHFFFAOYSA-N    		 C(C1CC1)(=O)N3CCCc2ccc(cc23)N; c1cc2c(cc
    1N)N(CCC2)C(=O)C3CC3; Nc1ccc2CCCN(C(=O)C
    3CC3)c2c1    		 (7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone
    41177
    VYN    		 2 C26 H29 Cl N6 O3 InChI=1S/C26H29ClN6O3/c1-
    16-5-4-6-23(30-16)17-7-8-
    20(22(27)12-17)21-11-18-1
    3-29-26(31-19(14-34)15-35
    )32-24(18)33(25(21)36)10-
    3-2-9-28/h4-8,11-13,19,34
    -35H,2-3,9-10,14-15,28H2,
    1H3,(H,29,31,32);
    PIJSEUOSRTYUJM-UHFFFAOYSA-N    		 Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NC(CO
    )CO)nc4N(CCCCN)C3=O; Cc1cccc(n1)c2ccc(c(
    c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC(CO)CO    		 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
    41178
    VYO
    ZINC000005719883    		 2 C5 H7 N3 O2 S2 InChI=1S/C5H7N3O2S2/c1-10
    -3(9)2-11-5-8-7-4(6)12-5/
    h2H2,1H3,(H2,6,7);
    ASSFIPIQXCHMOD-UHFFFAOYSA-N    		 COC(=O)CSc1sc(N)nn1; COC(=O)CSc1nnc(s1)N
    ; O=C(OC)CSc1nnc(N)s1    		 methyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
    41179
    VYP
    CHEMBL1672331
    ZINC000066077052    		 1 C12 H14 N6 O InChI=1S/C12H14N6O/c13-11
    -15-7-9(8-16-11)10-1-2-14
    -12(17-10)18-3-5-19-6-4-1
    8/h1-2,7-8H,3-6H2,(H2,13,
    15,16);
    WCSNDONKXWSCEI-UHFFFAOYSA-N    		 Nc1ncc(cn1)c2ccnc(n2)N3CCOCC3; c1cnc(nc1
    c2cnc(nc2)N)N3CCOCC3; c2cnc(N1CCOCC1)nc2
    c3cnc(nc3)N    		 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine
    41180
    VYQ    		 4 C28 H37 F N4 O4 S InChI=1S/C28H37FN4O4S/c1-
    15-11-18(22-17(3)30-14-38
    -22)7-8-20(15)16(2)31-24(
    35)21-12-19(34)13-33(21)2
    5(36)23(27(4,5)6)32-26(37
    )28(29)9-10-28/h7-8,11,14
    ,16,19,21,23,34H,9-10,12-
    13H2,1-6H3,(H,31,35)(H,32
    ,37)/t16-,19+,21-,23+/m0/
    s1;
    NBHYPBDUODSQHJ-DTPUHQDNSA-N    		 C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC
    (=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4
    C; Cc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@H]
    (CN2C(=O)[C@H](C(C)(C)C)NC(=O)C3(CC3)F)O
    )c4c(ncs4)C; C[C@H](NC(=O)[C@@H]1C[C@@H]
    (O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)
    C)c3ccc(cc3C)c4scnc4C; Cc1cc(ccc1C(C)NC(
    =O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C3(CC3)
    F)O)c4c(ncs4)C    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41181
    VYR
    CHEMBL3091505
    ZINC000098209542    		 2 C28 H33 Cl N4 O7 S2 InChI=1S/C28H33ClN4O7S2/c
    1-3-20-22(33-13-14-39-17-
    27(33)34)5-4-6-25(20)42(3
    6,37)31-21(28(35)32-11-9-
    19(38-2)10-12-32)15-18-16
    -23(40-30-18)24-7-8-26(29
    )41-24/h4-8,16,19,21,31H,
    3,9-15,17H2,1-2H3/t21-/m0
    /s1;
    VOALXMVXTCHJGT-NRFANRHFSA-N    		 CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2)
    c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOC
    C5=O; CCc1c(cccc1S(=O)(=O)N[C@@H](Cc2cc(
    on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOC
    C5=O; Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)C
    C2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc
    5; CCc1c(cccc1S(=O)(=O)NC(Cc2cc(on2)c3cc
    c(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O; CC
    c1c(cccc1[S](=O)(=O)N[CH](Cc2cc(on2)c3sc
    (Cl)cc3)C(=O)N4CC[CH](CC4)OC)N5CCOCC5=O    		 N-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide
    41182
    VYT
    CHEMBL4165093    		 22 C16 H18 N2 O5 InChI=1S/C16H18N2O5/c1-20
    -13-6-5-10(7-12(13)19)17-
    18-11-8-14(21-2)16(23-4)1
    5(9-11)22-3/h5-9,19H,1-4H
    3/b18-17+;
    AIRZFEKQGRSBNX-ISLYRVAYSA-N    		 COc1ccc(cc1O)/N=N/c2cc(c(c(c2)OC)OC)OC;
    COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2; CO
    c1ccc(cc1O)N=Nc2cc(c(c(c2)OC)OC)OC    		 Azo-Combretastatin A4 (trans);
    2-methoxy-5-[(E)-(3,4,5-trimethoxyphenyl)diazenyl]phenol
    41183
    VYU
    CHEMBL1370095
    ZINC000000530859    		 1 C12 H19 N3 InChI=1S/C12H19N3/c1-2-14
    -7-9-15(10-8-14)12-5-3-11
    (13)4-6-12/h3-6H,2,7-10,1
    3H2,1H3;
    KEPUOYACJXZYTQ-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2ccc(N)cc2; CCN1CCN(CC1)c1c
    cc(N)cc1; CCN1CCN(CC1)c2ccc(cc2)N    		 4-(4-ethylpiperazin-1-yl)aniline
    41184
    VYV
    CHEMBL4754131    		 4 C15 H18 N4 O5 S2 InChI=1S/C15H18N4O5S2/c16
    -26(23,24)14-8-6-13(7-9-1
    4)19-25(21,22)11-10-17-15
    (20)18-12-4-2-1-3-5-12/h1
    -9,19H,10-11H2,(H2,16,23,
    24)(H2,17,18,20);
    JWGFBEXNOWIWRP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc
    2ccccc2)cc1; c1ccc(cc1)NC(=O)NCCS(=O)(=O
    )Nc2ccc(cc2)S(=O)(=O)N; c1ccccc1NC(NCCS(
    Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O    		 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
    41185
    VYW
    ZINC000014083645    		 4 C22 H20 N4 O3 InChI=1S/C22H20N4O3/c27-2
    0-12-11-19(25-26(20)14-15
    -5-2-1-3-6-15)22(29)24-18
    -8-4-7-16(13-18)21(28)23-
    17-9-10-17/h1-8,11-13,17H
    ,9-10,14H2,(H,23,28)(H,24
    ,29);
    WTFTYKWBWNYQKS-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C(=O)C=CC(=N2)C(=O)Nc3cccc(
    c3)C(=O)NC4CC4; O=C(NC1CC1)c2cccc(NC(=O)
    C3=NN(Cc4ccccc4)C(=O)C=C3)c2    		 ~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide
    41186
    VYY
    CHEMBL4746869    		 2 C16 H20 N4 O5 S2 InChI=1S/C16H20N4O5S2/c1-
    12-2-4-13(5-3-12)19-16(21
    )18-10-11-26(22,23)20-14-
    6-8-15(9-7-14)27(17,24)25
    /h2-9,20H,10-11H2,1H3,(H2
    ,17,24,25)(H2,18,19,21);
    YDAOBULQBPBUCA-UHFFFAOYSA-N    		 Cc1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)
    S(=O)(=O)N; N(C(NCCS(Nc1ccc(S(=O)(=O)N)c
    c1)(=O)=O)=O)c2ccc(C)cc2; Cc1ccc(NC(=O)N
    CC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1    		 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
    41187
    VYZ
    CHEMBL131469
    ZINC000016321384    		 1 C8 H8 N2 O3 InChI=1S/C8H8N2O3/c1-6(11
    )9-7-2-4-8(5-3-7)10(12)13
    /h2-5H,1H3,(H,9,11);
    NQRLPDFELNCFHW-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)[N](=O)=O; O=C(C)Nc1ccc
    (cc1)N(=O)=O; CC(=O)Nc1ccc(cc1)N(=O)=O    		 N-(4-nitrophenyl)acetamide
    41188
    VZ1
    CHEMBL4751791    		 2 C17 H22 N4 O5 S2 InChI=1S/C17H22N4O5S2/c1-
    12-9-13(2)11-15(10-12)20-
    17(22)19-7-8-27(23,24)21-
    14-3-5-16(6-4-14)28(18,25
    )26/h3-6,9-11,21H,7-8H2,1
    -2H3,(H2,18,25,26)(H2,19,
    20,22);
    BZBHIVDNNVDCQT-UHFFFAOYSA-N    		 Cc1cc(cc(c1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2
    )S(=O)(=O)N)C; Cc1cc(C)cc(NC(=O)NCC[S](=
    O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1; c2c(NC
    (NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)cc
    (cc2C)C    		 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
    41189
    VZ2    		 1 C30 H34 Cl N7 O2 InChI=1S/C30H34ClN7O2/c1-
    20-7-4-8-26(35-20)21-10-1
    1-23(25(31)18-21)24-17-22
    -19-34-30(33-13-6-15-37-1
    4-5-9-27(37)39)36-28(22)3
    8(29(24)40)16-3-2-12-32/h
    4,7-8,10-11,17-19H,2-3,5-
    6,9,12-16,32H2,1H3,(H,33,
    34,36);
    JKMPPFJOKQMACK-UHFFFAOYSA-N    		 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(
    C3=O)CCCCN)NCCCN5CCCC5=O; Cc1cccc(n1)c2c
    cc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCCC5=O)nc4N(
    CCCCN)C3=O    		 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
    41190
    VZ3
    ZINC000019828975    		 1 C8 H10 Br N O3 S InChI=1S/C8H10BrNO3S/c1-1
    0-14(11,12)6-3-4-8(13-2)7
    (9)5-6/h3-5,10H,1-2H3;
    UCLZQLJVIIOZHG-UHFFFAOYSA-N    		 CNS(=O)(=O)c1ccc(c(c1)Br)OC; COc1ccc(cc1
    Br)S(=O)(=O)NC; CN[S](=O)(=O)c1ccc(OC)c(
    Br)c1    		 3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide
    41191
    VZ4
    CHEMBL190451
    ZINC000014952571    		 3 C20 H27 N O4 S InChI=1S/C20H27NO4S/c1-3-
    12-10-16-13(11-18(12)25-2
    6(21,23)24)4-5-15-14(16)8
    -9-20(2)17(15)6-7-19(20)2
    2/h10-11,14-15,17H,3-9H2,
    1-2H3,(H2,21,23,24)/t14-,
    15+,17-,20-/m0/s1;
    GTMOGHHWTKSVCD-MQJTVSLUSA-N    		 CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CC
    c2cc1O[S](N)(=O)=O; CCc1cc2c(cc1OS(=O)(=
    O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O
    )C; O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CC
    C4C2CC3)C)N; CCc1cc2c(cc1OS(=O)(=O)N)CCC
    3C2CCC4(C3CCC4=O)C; CCc1cc2[C@H]3CC[C@@]
    4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)(
    =O)=O    		 (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate
    41192
    VZ5
    CHEMBL366014
    ZINC000003975453    		 2 C20 H29 N O4 S InChI=1S/C20H29NO4S/c1-3-
    12-10-16-13(11-18(12)25-2
    6(21,23)24)4-5-15-14(16)8
    -9-20(2)17(15)6-7-19(20)2
    2/h10-11,14-15,17,19,22H,
    3-9H2,1-2H3,(H2,21,23,24)
    /t14-,15+,17-,19-,20-/m0/
    s1;
    POSDSPVRJAJSEI-SSGANFLRSA-N    		 CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2
    CC[C@]4([C@H]3CC[C@@H]4O)C; CCc1cc2c(cc1
    OS(=O)(=O)N)CCC3C2CCC4(C3CCC4O)C; O=S(=O
    )(Oc1cc4c(cc1CC)C3CCC2(C(CCC2O)C3CC4)C)N
    ; CCc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H
    ]4[C@@H]3CCc2cc1O[S](N)(=O)=O; CCc1cc2[C
    H]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[
    S](N)(=O)=O    		 (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate
    41193
    VZ6    		 2 C21 H23 F2 N9 O10 P2 InChI=1S/C21H23F2N9O10P2/
    c22-11-8-1-9(31-6-30-14-1
    9(31)27-5-28-20(14)33)15(
    11)41-44(36,37)39-3-10-16
    (42-43(34,35)38-2-8)12(23
    )21(40-10)32-7-29-13-17(2
    4)25-4-26-18(13)32/h4-12,
    15-16,21H,1-3H2,(H,34,35)
    (H,36,37)(H2,24,25,26)(H,
    27,28,33)/t8-,9-,10-,11-,
    12-,15+,16-,21-/m1/s1;
    QBIOYLVMQXGNNG-PKISWWTFSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(
    =O)O[C@@H]5[C@H](F)[C@@H](CO[P](O)(=O)O[
    C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc67;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@
    H](O3)COP(=O)(O[C@H]5[C@@H](C[C@@H]([C@H
    ]5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)O)F)N;
    c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC
    5C(CC(C5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)
    O)F)N; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](
    O)(=O)O[CH]5[CH](F)[CH](CO[P](O)(=O)O[CH
    ]4[CH]3F)C[CH]5n6cnc7C(=O)NC=Nc67    		 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    41194
    VZ7    		 0 C11 H13 Cl O3 InChI=1S/C11H13ClO3/c1-11
    (2,7-15-10(13)14)8-4-3-5-
    9(12)6-8/h3-6H,7H2,1-2H3,
    (H,13,14);
    GZOXMJOUUULDTN-UHFFFAOYSA-N    		 CC(C)(c1cccc(c1)Cl)COC(=O)O; CC(C)(COC(=
    O)O)c1cccc(c1)Cl; CC(C)(COC(O)=O)c1cccc(
    Cl)c1    		 2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
    41195
    VZ9
    ZINC000019606973    		 1 C13 H19 F N2 O InChI=1S/C13H19FN2O/c14-1
    3-3-1-12(2-4-13)11-16-7-5
    -15(6-8-16)9-10-17/h1-4,1
    7H,5-11H2;
    KCZHNDKCJQKXCG-UHFFFAOYSA-N    		 OCCN1CCN(CC1)Cc2ccc(F)cc2; c1cc(ccc1CN2C
    CN(CC2)CCO)F; OCCN1CCN(CC1)Cc1ccc(F)cc1    		 2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol
    41196
    VZA
    CHEMBL397209
    DB16754
    ZINC000025720700    		 5 C6 H12 N O2 P InChI=1S/C6H12NO2P/c1-10(
    8,9)6-2-4-7-5-3-6/h2,7H,3
    -5H2,1H3,(H,8,9);
    MFUKVPOVVKKLRQ-UHFFFAOYSA-N    		 C[P](O)(=O)C1=CCNCC1; CP(=O)(C1=CCNCC1)O methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid;
    1,2,5,6-Tetrahydropyridin-4-yl)methylphosphinic acid;
    TPMPA
    41197
    VZB    		 1 C23 H37 N3 O5 InChI=1S/C23H37N3O5/c1-23
    (2)17-11-26(18(28)13-31-1
    6-6-4-3-5-7-16)20(19(17)2
    3)22(30)25-15(12-27)10-14
    -8-9-24-21(14)29/h14-17,1
    9-20,27H,3-13H2,1-2H3,(H,
    24,29)(H,25,30)/t14-,15+,
    17-,19-,20-/m0/s1;
    ZRLOCCWLJNUDPY-SSGANFLRSA-N    		 CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)
    C[CH]3CCNC3=O)C(=O)COC4CCCCC4; CC1(C2C1C
    (N(C2)C(=O)COC3CCCCC3)C(=O)NC(CC4CCNC4=O
    )CO)C; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(
    =O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COC4CC
    CCC4; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(
    CC21)C(=O)COC1CCCCC1; CC1([C@@H]2[C@H]1[
    C@H](N(C2)C(=O)COC3CCCCC3)C(=O)N[C@@H](C
    [C@@H]4CCNC4=O)CO)C    		 (1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;
    MPI64
    41198
    VZC
    ZINC000019502984    		 0 C10 H10 N2 O InChI=1S/C10H10N2O/c1-12(
    10(13)7-8-11)9-5-3-2-4-6-
    9/h2-6H,7H2,1H3;
    TYNMTKVSZGKSFB-UHFFFAOYSA-N    		 CN(C(=O)CC#N)c1ccccc1; CN(c1ccccc1)C(=O)
    CC#N    		 2-cyano-N-methyl-N-phenylacetamide
    41199
    VZD
    CHEMBL4781400    		 4 C15 H17 F N4 O5 S2 InChI=1S/C15H17FN4O5S2/c1
    6-11-1-3-12(4-2-11)19-15(
    21)18-9-10-26(22,23)20-13
    -5-7-14(8-6-13)27(17,24)2
    5/h1-8,20H,9-10H2,(H2,17,
    24,25)(H2,18,19,21);
    RNTJUUSYPCOMRZ-UHFFFAOYSA-N    		 N(c1ccc(F)cc1)C(NCCS(Nc2ccc(cc2)S(N)(=O)
    =O)(=O)=O)=O; N[S](=O)(=O)c1ccc(N[S](=O)
    (=O)CCNC(=O)Nc2ccc(F)cc2)cc1; c1cc(ccc1N
    C(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N)F    		 4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
    41200
    VZE    		 1 C34 H39 N O4 InChI=1S/C34H39NO4/c1-2-3
    -4-5-6-12-23-35(25-27-17-
    20-30(21-18-27)39-33-16-1
    1-10-15-31(33)36)26-28-19
    -22-34(32(37)24-28)38-29-
    13-8-7-9-14-29/h7-11,13-2
    2,24,36-37H,2-6,12,23,25-
    26H2,1H3;
    LSXDYGAOQCUIBL-UHFFFAOYSA-N    		 CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(O
    c4ccccc4)c(O)c3; CCCCCCCCN(Cc1ccc(cc1)Oc
    2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4    		 5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol
    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).

    • lydsfumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218