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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    40001
    UZX    		 3 C14 H11 Cl2 N3 O2 InChI=1S/C14H11Cl2N3O2/c1
    5-8-5-9(16)7-10(6-8)18-14
    (21)19-12-4-2-1-3-11(12)1
    3(17)20/h1-7H,(H2,17,20)(
    H2,18,19,21);
    CKNONNNNSSNDHJ-UHFFFAOYSA-N    		 NC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2; c
    1ccc(c(c1)C(=O)N)NC(=O)Nc2cc(cc(c2)Cl)Cl    		 2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]benzamide
    40002
    UZY    		 1 C6 H13 N O2 S InChI=1S/C6H13NO2S/c8-6(7
    -9)4-2-1-3-5-10/h9-10H,1-
    5H2,(H,7,8);
    UVHGRHBRZBMHBD-UHFFFAOYSA-N    		 C(CCC(=O)NO)CCS; C(CCCCCS)(NO)=O; ONC(=O
    )CCCCCS    		 N-hydroxy-6-sulfanylhexanamide
    40003
    UZZ    		 2 C33 H55 N11 O6 InChI=1S/C33H55N11O6/c34-
    15-7-4-12-24-30(48)38-17-
    9-6-14-25(44-33(36)37)31(
    49)41-21-28(46)40-20-27(4
    5)39-19-23(18-22-10-2-1-3
    -11-22)29(47)42-26(32(50)
    43-24)13-5-8-16-35/h1-3,1
    0-11,23-26H,4-9,12-21,34-
    35H2,(H,38,48)(H,39,45)(H
    ,40,46)(H,41,49)(H,42,47)
    (H,43,50)(H4,36,37,44)/t2
    3-,24-,25+,26-/m0/s1;
    PQMSGIZCMOTKLV-SSUZURRFSA-N    		 NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H
    ](CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)
    NC(N)=N)Cc2ccccc2; NCCCC[CH]1NC(=O)[CH](
    CCCCN)NC(=O)[CH](CNC(=O)CNC(=O)CNC(=O)[C
    H](CCCCNC1=O)NC(N)=N)Cc2ccccc2; c1ccc(cc
    1)CC2CNC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)C(
    NC(=O)C(NC2=O)CCCCN)CCCCN)NC(=N)N; [H]/N
    =C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C
    @@H](NC(=O)[C@H](CNC(=O)CNC(=O)CNC1=O)Cc
    2ccccc2)CCCCN)CCCCN    		 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
    40004
    V    		 13 V InChI=1S/V/q+3;
    KOKKJWHERHSKEB-UHFFFAOYSA-N    		 [V+3] VANADIUM ION
    40005
    V00    		 3 C26 H29 F N2 O2 InChI=1S/C26H29FN2O2/c1-1
    8(25-16-23(31-2)15-21-7-3
    -4-9-24(21)25)29-12-10-20
    (11-13-29)26(30)28-17-19-
    6-5-8-22(27)14-19/h3-9,14
    -16,18,20H,10-13,17H2,1-2
    H3,(H,28,30)/t18-/m1/s1;
    VMBLTEVHYLOHOW-GOSISDBHSA-N    		 C[C@H](c1cc(cc2c1cccc2)OC)N3CCC(CC3)C(=O
    )NCc4cccc(c4)F; COc1cc2ccccc2c(c1)[CH](C
    )N3CCC(CC3)C(=O)NCc4cccc(F)c4; COc1cc2cc
    ccc2c(c1)[C@@H](C)N3CCC(CC3)C(=O)NCc4ccc
    c(F)c4; CC(c1cc(cc2c1cccc2)OC)N3CCC(CC3)
    C(=O)NCc4cccc(c4)F    		 ~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide
    40006
    V01
    CHEMBL5200945    		 3 C24 H21 N5 O4 InChI=1S/C24H21N5O4/c30-2
    2-13-33-20-11-17(5-8-19(2
    0)27-22)24(32)29(18-6-7-1
    8)12-15-1-3-16(4-2-15)23(
    31)28-21-9-10-25-14-26-21
    /h1-5,8-11,14,18H,6-7,12-
    13H2,(H,27,30)(H,25,26,28
    ,31);
    KOZGEDUWAQFVAV-UHFFFAOYSA-N    		 O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O
    )Nc4ccncn4)C5CC5; c1cc(ccc1CN(C2CC2)C(=O
    )c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccncn5; O=
    C1Nc2c(OC1)cc(cc2)C(=O)N(Cc3ccc(cc3)C(Nc
    4ncncc4)=O)C5CC5    		 N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
    40007
    V02
    ZINC000095584426    		 1 C23 H25 N O S InChI=1S/C23H25NOS/c1-2-1
    8-8-6-11-20(16-18)23(26-1
    5-14-24,19-9-4-3-5-10-19)
    21-12-7-13-22(25)17-21/h3
    -13,16-17,25H,2,14-15,24H
    2,1H3/t23-/m1/s1;
    LKEJFEOGGYEWTI-HSZRJFAPSA-N    		 CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O
    )c3; CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O
    )SCCN; CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3
    cccc(O)c3; S(C(c1cc(O)ccc1)(c2ccccc2)c3c
    ccc(c3)CC)CCN; CCc1cccc(c1)[C@](c2ccccc2
    )(c3cccc(c3)O)SCCN    		 3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol
    40008
    V03
    ZINC000004262562    		 1 C10 H15 N O2 InChI=1S/C10H15NO2/c1-13-
    9-4-2-8(3-5-9)10(11)6-7-1
    2/h2-5,10,12H,6-7,11H2,1H
    3/t10-/m0/s1;
    WHWMCHUIUINGOD-JTQLQIEISA-N    		 COc1ccc(cc1)C(CCO)N; COc1ccc(cc1)C(N)CCO
    ; COc1ccc(cc1)[CH](N)CCO; COc1ccc(cc1)[C
    @H](CCO)N; COc1ccc(cc1)[C@@H](N)CCO    		 (3S)-3-amino-3-(4-methoxyphenyl)propan-1-ol
    40009
    V04
    CHEMBL2087076
    ZINC000084739620    		 1 C16 H14 F I N4 O3 InChI=1S/C16H14FIN4O3/c17
    -12-7-9(18)1-3-14(12)20-1
    5-10(16(24)22-25-6-5-23)2
    -4-13-11(15)8-19-21-13/h1
    -4,7-8,20,23H,5-6H2,(H,19
    ,21)(H,22,24);
    YMRXJLXWVAGVBT-UHFFFAOYSA-N    		 c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NO
    CCO; OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)
    cc3F; Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O
    )NOCCO    		 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
    40010
    V05
    CHEMBL4470373    		 1 C13 H9 F2 N7 O2 InChI=1S/C13H9F2N7O2/c14-
    9-4-7(13(23)20-24)5-10(15
    )8(9)6-22-19-12(18-21-22)
    11-16-2-1-3-17-11/h1-5,24
    H,6H2,(H,20,23);
    IAJVLFQKWJCAML-UHFFFAOYSA-N    		 ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c
    1; c1cnc(nc1)c2nnn(n2)Cc3c(cc(cc3F)C(=O)
    NO)F    		 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide
    40011
    V06
    ZINC000019015182    		 4 C5 H5 Br N2 InChI=1S/C5H5BrN2/c6-4-3-
    8-2-1-5(4)7/h1-3H,(H2,7,8
    );
    DDQYSZWFFXOXER-UHFFFAOYSA-N    		 Nc1ccncc1Br; c1cncc(c1N)Br 3-bromopyridin-4-amine
    40012
    V07
    CHEMBL5080838
    ZINC000015839964    		 2 C19 H21 F N4 InChI=1S/C19H21FN4/c1-14-
    12-18(23-10-4-2-3-5-11-23
    )24-19(22-14)17(13-21-24)
    15-6-8-16(20)9-7-15/h6-9,
    12-13H,2-5,10-11H2,1H3;
    MWBKFQJPGCZDRF-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
    ; Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
    ; c3(n1c(c(cn1)c2ccc(cc2)F)nc(C)c3)N4CCC
    CCC4    		 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine;
    MAC-0547630
    40013
    V08    		 6 C7 H12 O4 InChI=1S/C7H12O4/c1-4(2)5
    (3-8)6(9)7(10)11/h3-6,9H,
    1-2H3,(H,10,11)/t5-,6+/m0
    /s1;
    YIJPJSMEWHRJCU-NTSWFWBYSA-N    		 CC(C)C(C=O)C(C(=O)O)O; CC(C)[C@H](C=O)[C
    @H](C(=O)O)O; CC(C)[CH](C=O)[CH](O)C(O)=
    O; CC(C)[C@H](C=O)[C@@H](O)C(O)=O    		 (2 {R},3 {S})-3-methanoyl-4-methyl-2-hydroxy-pentanoic acid
    40014
    V0A    		 8 C22 H27 N O5 InChI=1S/C22H27NO5/c1-12(
    6-8-16(24)19-17(25)11-23-
    21(19)26)10-13(2)20-15(4)
    18-9-7-14(3)22(5,27-18)28
    -20/h6-8,10-11,13,15,18,2
    0,24H,9H2,1-5H3/b8-6+,12-
    10+,19-16+/t13-,15+,18-,2
    0-,22-/m1/s1;
    MHIKRZGCDBIVFG-IVGQTCGHSA-N    		 CC1C2CC=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=
    O)C=NC3=O)O)C)C; C2(C)C1CC=C(C(O1)(C)OC2
    C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC
    3=O)=O)C; C[CH](C=C(C)C=CC(O)=C1C(=O)C=N
    C1=O)[CH]2O[C]3(C)O[CH](CC=C3C)[CH]2C; C
    [C@H](/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[
    C@H]2O[C@@]3(C)O[C@H](CC=C3C)[C@@H]2C; C
    [C@H]1[C@H]2CC=C([C@](O2)(O[C@@H]1[C@H](
    C)/C=C(\C)/C=C/C(=C\3/C(=O)C=NC3=O)/O)C)
    C    		 (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione;
    Tirandamycin C
    40015
    V0B    		 1 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-12
    -5-6-15-20-13(11-22(15)10
    -12)9-19-18(25)14-8-17(24
    )23-7-3-2-4-16(23)21-14/h
    2-8,10-11H,9H2,1H3,(H,19,
    25);
    HGTYDECGVDYGCR-UHFFFAOYSA-N    		 Cc1ccc2nc(CNC(=O)C3=CC(=O)N4C=CC=CC4=N3)
    cn2c1; Cc1ccc2nc(cn2c1)CNC(=O)C3=CC(=O)N
    4C=CC=CC4=N3    		 N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide;
    ~{N}-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide
    40016
    V0C
    ZINC000019276060    		 1 C12 H14 Br N3 InChI=1S/C12H14BrN3/c13-1
    1-3-1-10(2-4-11)12(9-14)1
    6-7-5-15-6-8-16/h1-4,12,1
    5H,5-8H2/t12-/m1/s1;
    XVWJNCXBTLEMBD-GFCCVEGCSA-N    		 c1cc(ccc1[C@@H](C#N)N2CCNCC2)Br; c1cc(cc
    c1C(C#N)N2CCNCC2)Br; Brc1ccc(cc1)[C@@H](
    C#N)N2CCNCC2; Brc1ccc(cc1)[CH](C#N)N2CCN
    CC2; Brc1ccc(cc1)C(C#N)N1CCNCC1    		 (2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile
    40017
    V0D
    CHEMBL5086213    		 1 C20 H23 F N4 InChI=1S/C20H23FN4/c1-2-1
    7-13-19(24-11-5-3-4-6-12-
    24)25-20(23-17)18(14-22-2
    5)15-7-9-16(21)10-8-15/h7
    -10,13-14H,2-6,11-12H2,1H
    3;
    BQIPJVLJUIILIA-UHFFFAOYSA-N    		 CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC
    4; CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3
    n1; C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)n
    c(c4)CC    		 7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
    40018
    V0E
    ZINC000014093050    		 1 C19 H16 Cl N3 O3 InChI=1S/C19H16ClN3O3/c20
    -14-3-6-18-17(9-14)19(25)
    23(12-22-18)10-15(24)11-2
    6-16-4-1-13(2-5-16)7-8-21
    /h1-6,9,12,15,24H,7,10-11
    H2/t15-/m0/s1;
    GABJHGXONDUXIN-HNNXBMFYSA-N    		 O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc
    3C2=O; c1cc(ccc1CC#N)OCC(CN2C=Nc3ccc(cc3
    C2=O)Cl)O; O[C@H](COc1ccc(CC#N)cc1)CN2C=
    Nc3ccc(Cl)cc3C2=O; c1cc(ccc1CC#N)OC[C@H]
    (CN2C=Nc3ccc(cc3C2=O)Cl)O    		 2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile;
    2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
    40019
    V0F    		 2 C18 H23 N O4 InChI=1S/C18H23NO4/c1-12-
    6-5-9-14(20)8-4-2-3-7-13-
    10-15(21)11-16(22)17(13)1
    8(23)19-12/h3,7,10-12,21-
    22H,2,4-6,8-9H2,1H3,(H,19
    ,23)/b7-3+/t12-/m0/s1;
    MPCXTULDOJSSIB-QBODLPLBSA-N    		 C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=
    O)N1; CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)N1
    )O)O; C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2
    C(=O)N1; C[C@H]1CCCC(=O)CCCC=Cc2cc(cc(c2
    C(=O)N1)O)O    		 (4~{S})-4-methyl-16,18-bis(oxidanyl)-3-azabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
    40020
    V0G
    CHEMBL4303279
    ZINC000521836464    		 2 C31 H30 Cl N7 O2 InChI=1S/C31H30ClN7O2/c1-
    39(2)16-6-11-28(40)35-21-
    14-12-20(13-15-21)30(41)3
    6-22-7-5-8-23(17-22)37-31
    -34-19-26(32)29(38-31)25-
    18-33-27-10-4-3-9-24(25)2
    7/h3-5,7-10,12-15,17-19,3
    3H,6,11,16H2,1-2H3,(H,35,
    40)(H,36,41)(H,34,37,38);
    TUERFPPIPKZNKE-UHFFFAOYSA-N    		 c1c(ccc(c1)NC(=O)CCCN(C)C)C(=O)Nc2cccc(c
    2)Nc3nc(c(Cl)cn3)c4c5c(nc4)cccc5; CN(C)C
    CCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3ncc
    (c(n3)c4c[nH]c5c4cccc5)Cl; CN(C)CCCC(=O)
    Nc1ccc(cc1)C(=O)Nc2cccc(Nc3ncc(Cl)c(n3)c
    4c[nH]c5ccccc45)c2    		 N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
    40021
    V0H    		 1 C19 H16 Cl N3 O4 InChI=1S/C19H16ClN3O4/c20
    -13-1-6-18-17(9-13)19(25)
    23(12-22-18)10-14(24)11-2
    7-16-4-2-15(3-5-16)26-8-7
    -21/h1-6,9,12,14,24H,8,10
    -11H2/t14-/m0/s1;
    UUOYDPMSIUVIEL-AWEZNQCLSA-N    		 c1cc(ccc1OCC#N)OC[C@H](CN2C=Nc3ccc(cc3C2
    =O)Cl)O; O[CH](COc1ccc(OCC#N)cc1)CN2C=Nc
    3ccc(Cl)cc3C2=O; O[C@H](COc1ccc(OCC#N)cc
    1)CN2C=Nc3ccc(Cl)cc3C2=O; c1cc(ccc1OCC#N
    )OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O    		 2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile;
    2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
    40022
    V0J    		 1 C39 H41 N7 O4 InChI=1S/C39H41N7O4/c1-3-
    4-23-44(26-28-19-21-29(22
    -20-28)32-17-11-12-18-33(
    32)35-40-42-43-41-35)38(5
    0)45-24-25-46(34(27-45)36
    (47)48)37(49)39(2,30-13-7
    -5-8-14-30)31-15-9-6-10-1
    6-31/h5-22,34H,3-4,23-27H
    2,1-2H3,(H,47,48)(H,40,41
    ,42,43)/t34-/m1/s1;
    CKFCJCLSPLLPGD-UUWRZZSWSA-N    		 CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O
    )N4CCN([C@H](C4)C(=O)O)C(=O)C(C)(c5ccccc
    5)c6ccccc6; CCCCN(Cc1ccc(cc1)c2ccccc2c3[
    nH]nnn3)C(=O)N4CCN([C@H](C4)C(O)=O)C(=O)
    C(C)(c5ccccc5)c6ccccc6; CCCCN(Cc1ccc(cc1
    )c2ccccc2c3[nH]nnn3)C(=O)N4CCN(C(C4)C(=O
    )O)C(=O)C(C)(c5ccccc5)c6ccccc6; CCCCN(Cc
    1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([
    CH](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc
    6; C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)
    c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(
    c6ccccc6)C    		 (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
    40023
    V0K    		 1 C34 H26 F2 N6 O4 InChI=1S/C34H26F2N6O4/c1-
    19-7-10-24(34(46)42(19)17
    -20-8-11-27(35)28(36)13-2
    0)31(43)41-30(21-5-3-2-4-
    6-21)33(45)39-22-9-12-29-
    25(14-22)26(32(44)40-29)1
    5-23-16-37-18-38-23/h2-16
    ,18,30H,17H2,1H3,(H,37,38
    )(H,39,45)(H,40,44)(H,41,
    43)/b26-15+/t30-/m1/s1;
    KHPDVVDNRUBARQ-WOZRVJTFSA-N    		 CC1=CC=C(C(=O)N1Cc2ccc(c(c2)F)F)C(=O)N[C
    @H](c3ccccc3)C(=O)Nc4ccc5c(c4)/C(=C\c6cn
    c[nH]6)/C(=O)N5; CC1=CC=C(C(=O)N[C@@H](C
    (=O)Nc2ccc3NC(=O)/C(=C/c4[nH]cnc4)c3c2)c
    5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6; CC1=CC=C
    (C(=O)N1Cc2ccc(c(c2)F)F)C(=O)NC(c3ccccc3
    )C(=O)Nc4ccc5c(c4)C(=Cc6cnc[nH]6)C(=O)N5
    ; CC1=CC=C(C(=O)N[CH](C(=O)Nc2ccc3NC(=O)
    C(=Cc4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6c
    cc(F)c(F)c6    		 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide
    40024
    V0L
    CHEMBL3334567
    DB12048
    ZINC000149738712    		 5 C17 H15 N9 InChI=1S/C17H15N9/c1-11(1
    2-3-4-15-18-5-6-25(15)10-
    12)26-17-16(22-23-26)19-8
    -14(21-17)13-7-20-24(2)9-
    13/h3-11H,1-2H3/t11-/m0/s
    1;
    XYDNMOZJKOGZLS-NSHDSACASA-N    		 C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nc
    cn5c4; CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5c
    nn(c5)C)nn3; C[C@@H](c1ccc2nccn2c1)n3c4c
    (ncc(n4)c5cnn(c5)C)nn3; C[C@H](n1nnc2ncc
    (nc12)c3cnn(C)c3)c4ccc5nccn5c4    		 volitinib
    40025
    V0M    		 1 C24 H20 Cl2 N2 O3 InChI=1S/C24H20Cl2N2O3/c2
    5-18-9-5-10-19(26)22(18)2
    7-20-11-4-3-6-15(20)12-21
    (29)28-24(23(30)31)13-16-
    7-1-2-8-17(16)14-24/h1-11
    ,27H,12-14H2,(H,28,29)(H,
    30,31);
    ZBVLZAHLDOOBNG-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)(C(=O)O)NC(=O)Cc3ccccc3
    Nc4c(cccc4Cl)Cl; C4(NC(=O)Cc2c(Nc1c(cccc
    1Cl)Cl)cccc2)(Cc3ccccc3C4)C(=O)O; OC(=O)
    C1(Cc2ccccc2C1)NC(=O)Cc3ccccc3Nc4c(Cl)cc
    cc4Cl    		 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    40026
    V0N
    ZINC000263620578    		 2 C17 H25 F N2 O4 InChI=1S/C17H25FN2O4/c1-1
    9-15(22)9-13-16(23)17(24)
    14(10-21)20(13)8-2-3-11-4
    -6-12(18)7-5-11/h4-7,13-1
    4,16-17,21,23-24H,2-3,8-1
    0H2,1H3,(H,19,22)/t13-,14
    -,16+,17-/m1/s1;
    IVSNKOONVYNOFH-TXCZRRACSA-N    		 CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO
    )N1CCCc2ccc(F)cc2; CNC(=O)CC1C(C(C(N1CCC
    c2ccc(cc2)F)CO)O)O; CNC(=O)C[C@@H]1[C@@H
    ]([C@@H]([C@H](N1CCCc2ccc(cc2)F)CO)O)O;
    CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCC
    c2ccc(F)cc2    		 2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide
    40027
    V0O
    ZINC000034447493    		 1 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c1-2-
    13-8(12)7-5-14-9(11-7)10-
    6-3-4-6/h5-6H,2-4H2,1H3,(
    H,10,11);
    WRPOUBFNFBYEOF-UHFFFAOYSA-N    		 O=C(OCC)c1csc(NC2CC2)n1; CCOC(=O)c1csc(N
    C2CC2)n1; CCOC(=O)c1csc(n1)NC2CC2    		 ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate
    40028
    V0P    		 3 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c25-2
    3-6-1-3-19(28-23)15-27-11
    -12-30-20-4-2-5-21(14-20)
    31-16-17-7-8-18-9-10-24(2
    6)29-22(18)13-17/h1-10,13
    -14,27H,11-12,15-16H2,(H2
    ,25,28)(H2,26,29);
    ORKMBBJESKKJPF-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)OCCNCc4cc
    cc(n4)N; c1(nc(ccc1)CNCCOc2cc(ccc2)OCc3c
    c4c(cc3)ccc(N)n4)N; Nc1cccc(CNCCOc2cccc(
    OCc3ccc4ccc(N)nc4c3)c2)n1    		 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
    40029
    V0Q    		 1 C13 H20 N2 O3 S InChI=1S/C13H20N2O3S/c1-2
    -14-7-9-15(10-8-14)19(17,
    18)13-5-3-12(11-16)4-6-13
    /h3-6,16H,2,7-11H2,1H3;
    STTZDXPCBNCOSK-UHFFFAOYSA-N    		 CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)cc2; CCN
    1CCN(CC1)S(=O)(=O)c2ccc(cc2)CO    		 [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol
    40030
    V0R    		 1 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c1-10
    -16(11(2)22-19-10)13-6-14
    (8-15(20)7-13)17(21)12-4-
    3-5-18-9-12/h3-9,17,20-21
    H,1-2H3/t17-/m1/s1;
    RFDVEAHRRMEOHK-QGZVFWFLSA-N    		 Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3cccnc
    3)O; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cc
    cnc3; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cccn
    c3)O; Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3
    cccnc3    		 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol
    40031
    V0S
    CHEMBL1221983
    ZINC000101549216    		 3 C28 H28 Cl N3 O S InChI=1S/C28H28ClN3OS/c1-
    30-22-9-11-23(12-10-22)32
    (28(33)27-26(29)24-7-2-3-
    8-25(24)34-27)18-19-5-4-6
    -21(17-19)20-13-15-31-16-
    14-20/h2-8,13-17,22-23,30
    H,9-12,18H2,1H3/t22-,23-;
    VFSUUTYAEQOIMW-YHBQERECSA-N    		 CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)
    C(=O)c4sc5ccccc5c4Cl; CNC1CCC(CC1)N(Cc2c
    ccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl;
    CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccnc
    c3)C(=O)c4sc5ccccc5c4Cl; C5(CCC(N(C(c2c(
    c1c(cccc1)s2)Cl)=O)Cc3cccc(c3)c4ccncc4)C
    C5)NC    		 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
    40032
    V0T    		 1 C12 H17 N O4 S InChI=1S/C12H17NO4S/c14-9
    -10-1-3-12(4-2-10)18(16,1
    7)13-7-5-11(15)6-8-13/h1-
    4,11,14-15H,5-9H2;
    AXVJFUKVQJSRAS-UHFFFAOYSA-N    		 OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2; c1cc
    (ccc1CO)S(=O)(=O)N2CCC(CC2)O    		 1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
    40033
    V0U    		 4 C26 H29 N3 O3 InChI=1S/C26H29N3O3/c1-15
    (2)11-22-24-19(18-10-9-17
    (32-3)13-20(18)27-24)14-2
    3-25(30)28-21(26(31)29(22
    )23)12-16-7-5-4-6-8-16/h4
    -10,13,15,21-23,27H,11-12
    ,14H2,1-3H3,(H,28,30);
    MPOWCEOMANJKJZ-UHFFFAOYSA-N    		 COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)
    C(=O)N[CH](Cc5ccccc5)C4=O)c1; COc1ccc2c(
    [nH]c3[C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[
    C@@H](Cc5ccccc5)C4=O)c1; CC(C)CC1c2c(c3c
    cc(cc3[nH]2)OC)CC4N1C(=O)C(NC4=O)Cc5cccc
    c5; CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[
    C@@H]4N1C(=O)[C@@H](NC4=O)Cc5ccccc5    		 (2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
    40034
    V0V    		 1 C25 H40 N7 O19 P3 S InChI=1S/C25H40N7O19P3S/c
    1-12(23(37)38)24(39)55-7-
    6-27-14(33)4-5-28-21(36)1
    8(35)25(2,3)9-48-54(45,46
    )51-53(43,44)47-8-13-17(5
    0-52(40,41)42)16(34)22(49
    -13)32-11-31-15-19(26)29-
    10-30-20(15)32/h10-11,13,
    16-18,22,34-35,39H,4-9H2,
    1-3H3,(H,27,33)(H,28,36)(
    H,37,38)(H,43,44)(H,45,46
    )(H2,26,29,30)(H2,40,41,4
    2)/b24-12+/t13-,16-,17-,1
    8+,22-/m1/s1;
    RERUYCLVCZLHGP-JXZMNPEQSA-N    		 C\C(C(O)=O)=C(O)/SCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23; CC(C(O)=O)=C(O)SCCNC(=O)CCN
    C(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=
    O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)
    n2cnc3c(N)ncnc23; CC(=C(O)SCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)O
    ; C/C(=C(/O)\SCCNC(=O)CCNC(=O)[C@@H](C(C
    )(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O)/C(=O)O; c3n(C1OC(C(C1O)OP(O)(O)=O)C
    OP(O)(=O)OP(O)(OCC(C)(C)C(O)C(=O)NCCC(=O
    )NCCS/C(O)=C(/C(O)=O)C)=O)c2ncnc(c2n3)N    		 (3S,5R,9R,19E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name)
    40035
    V0W
    CHEMBL1626299
    ZINC000003236292    		 1 C13 H20 N2 O2 S InChI=1S/C13H20N2O2S/c1-1
    2-4-6-13(7-5-12)18(16,17)
    15-9-3-8-14(2)10-11-15/h4
    -7H,3,8-11H2,1-2H3;
    XUCATVRSDLBKNC-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)C; CN1CCC
    N(CC1)[S](=O)(=O)c2ccc(C)cc2    		 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
    40036
    V0X
    ZINC000008699618    		 1 C8 H9 N O InChI=1S/C8H9NO/c9-7-5-10
    -8-4-2-1-3-6(7)8/h1-4,7H,
    5,9H2/t7-/m0/s1;
    PLCGAGSBVAGXMP-ZETCQYMHSA-N    		 c1ccc2c(c1)[C@H](CO2)N; N[C@H]1COc2ccccc
    12; N[CH]1COc2ccccc12; c1ccc2c(c1)C(CO2)
    N; NC1COc2ccccc21    		 (3R)-2,3-dihydro-1-benzofuran-3-amine
    40037
    V0Y
    CHEMBL4651180    		 1 C24 H23 F2 N5 O2 InChI=1S/C24H23F2N5O2/c1-
    30-23(32)21(14-5-6-20(33-
    2)19(26)11-14)22(15-3-4-1
    6(13-27)18(25)12-15)29-24
    (30)31-9-7-17(28)8-10-31/
    h3-6,11-12,17H,7-10,28H2,
    1-2H3;
    NBAIXBAUHIQQGF-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)
    F)C#N)c4ccc(c(c4)F)OC; COc1ccc(cc1F)C2=C
    (N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)
    c4; N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C
    (C=3c4cc(F)c(OC)cc4)=O)C)F    		 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
    40038
    V0Z    		 1 C14 H13 N5 O2 InChI=1S/C14H13N5O2/c1-8-
    11(7-16-12-6-13(20)18-19(
    8)12)14(21)17-10-4-2-9(15
    )3-5-10/h2-7H,15H2,1H3,(H
    ,17,21)(H,18,20);
    DTFXMPJTNSKHJT-UHFFFAOYSA-N    		 CC1=C(C=NC2=CC(=O)NN12)C(=O)Nc3ccc(N)cc3
    ; CC1=C(C=NC2=CC(=O)NN12)C(=O)Nc3ccc(cc3
    )N    		 N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
    ~{N}-(4-aminophenyl)-7-methyl-2-oxidanylidene-1~{H}-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
    N-(4-aminophenyl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
    40039
    V10
    ZINC000058649709    		 1 C13 H22 N2 O7 S2 InChI=1S/C13H22N2O7S2/c1-
    24-6-9(12(19)20)22-13(21)
    8(5-23)15-10(16)4-2-3-7(1
    4)11(17)18/h7-9,23H,2-6,1
    4H2,1H3,(H,15,16)(H,17,18
    )(H,19,20)/t7-,8-,9-/m0/s
    1;
    ZBJXRZZOCYDPEK-CIUDSAMLSA-N    		 CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O
    )N; CSC[C@H](OC(=O)[C@H](CS)NC(=O)CCC[C@
    H](N)C(O)=O)C(O)=O; O=C(O)C(OC(=O)C(NC(=
    O)CCCC(C(=O)O)N)CS)CSC; CSC[C@@H](C(=O)O
    )OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
    ; CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)
    C(O)=O)C(O)=O    		 N^6^-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
    40040
    V11
    CHEMBL1947058
    ZINC000101644909    		 8 C22 H25 N O3 InChI=1S/C22H25NO3/c24-21
    (16-7-3-1-4-8-16)15-23-18
    -11-12-19(23)14-20(13-18)
    26-22(25)17-9-5-2-6-10-17
    /h1-10,18-21,24H,11-15H2/
    t18-,19+,20+,21-/m0/s1;
    CAELFFAMXVUOKR-BQJUDKOJSA-N    		 c1ccc(cc1)[C@H](CN2[C@H]3CC[C@@H]2CC(C3)
    OC(=O)c4ccccc4)O; O[C@@H](CN1[C@H]2CC[C@
    @H]1CC(C2)OC(=O)c3ccccc3)c4ccccc4; O[CH]
    (CN1[CH]2CC[CH]1CC(C2)OC(=O)c3ccccc3)c4c
    cccc4; c1ccc(cc1)C(CN2C3CCC2CC(C3)OC(=O)
    c4ccccc4)O    		 [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    40041
    V12
    ZINC000016052575    		 2 C18 H20 N6 O5 InChI=1S/C18H20N6O5/c19-1
    2-5-6-24(18(28)23-12)17-1
    6(27)15(26)11(29-17)8-20-
    14(25)7-13-21-9-3-1-2-4-1
    0(9)22-13/h1-6,11,15-17,2
    6-27H,7-8H2,(H,20,25)(H,2
    1,22)(H2,19,23,28)/t11-,1
    5-,16-,17-/m1/s1;
    MMCWRTZSCVUETH-GAEVZRCVSA-N    		 c1ccc2c(c1)[nH]c(n2)CC(=O)NCC3C(C(C(O3)N
    4C=CC(=NC4=O)N)O)O; c1ccc2c(c1)[nH]c(n2)
    CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C
    =CC(=NC4=O)N)O)O; O=C1N=C(N)C=CN1C2OC(C(
    O)C2O)CNC(=O)Cc3nc4ccccc4n3; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CNC(=O)Cc3[nH]c4ccccc4n
    3)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[C@@H]
    2O[C@H](CNC(=O)Cc3[nH]c4ccccc4n3)[C@@H](
    O)[C@H]2O    		 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
    40042
    V13
    CHEMBL2333417
    ZINC000095586323    		 9 C8 H7 F4 N O5 S2 InChI=1S/C8H7F4NO5S2/c9-3
    -5(11)8(20(13,17)18)6(12)
    4(10)7(3)19(15,16)2-1-14/
    h14H,1-2H2,(H2,13,17,18);
    WZGGLNWNBUCLIP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(c(F)c1F)[S](=O)(
    =O)CCO; Fc1c(F)c(c(F)c(F)c1S(=O)(=O)N)S(
    =O)(=O)CCO; C(CS(=O)(=O)c1c(c(c(c(c1F)F)
    S(=O)(=O)N)F)F)O    		 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    40043
    V14
    CHEMBL3359181
    ZINC000208946432    		 18 C16 H23 F3 N2 O5 S2 InChI=1S/C16H23F3N2O5S2/c
    17-11-12(18)16(27(23,24)9
    -8-22)14(13(19)15(11)28(2
    0,25)26)21-10-6-4-2-1-3-5
    -7-10/h10,21-22H,1-9H2,(H
    2,20,25,26);
    HFJJAVOBUVMVFQ-UHFFFAOYSA-N    		 C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)
    F)S(=O)(=O)N)F; N[S](=O)(=O)c1c(F)c(F)c(
    c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCO; O=S(=O
    )(N)c2c(F)c(NC1CCCCCCC1)c(c(F)c2F)S(=O)(
    =O)CCO    		 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    40044
    V15
    CHEMBL235821    		 1 C12 H13 N3 O InChI=1S/C12H13N3O/c13-12
    -14-10(8-11(16)15-12)7-6-
    9-4-2-1-3-5-9/h1-5,8H,6-7
    H2,(H3,13,14,15,16);
    CNBSPUGFNQVSJS-UHFFFAOYSA-N    		 O=C1C=C(N=C(N)N1)CCc2ccccc2; c1ccc(cc1)C
    CC2=CC(=O)NC(=N2)N; NC1=NC(=CC(=O)N1)CCc
    2ccccc2    		 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE
    40045
    V16
    CHEMBL267865
    ZINC000038337299    		 1 C12 H18 N2 O InChI=1S/C12H18N2O/c1-3-4
    -5-11-6-7-12(10(2)8-11)13
    -9-14-15/h6-9,15H,3-5H2,1
    -2H3,(H,13,14);
    LYNOGBKNFIHKLE-UHFFFAOYSA-N    		 CCCCc1ccc(c(c1)C)N/C=N\O; CCCCc1ccc(NC=N
    O)c(C)c1; N(c1ccc(cc1C)CCCC)[C@H]=NO; CC
    CCc1ccc(c(c1)C)NC=NO; CCCCc1ccc(N\C=N/O)
    c(C)c1    		 N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide
    40046
    V17
    CHEMBL200027
    ZINC000013831229    		 4 C28 H29 N5 O S InChI=1S/C28H29N5OS/c34-2
    7(33-17-12-23(13-18-33)32
    -15-3-4-16-32)20-7-9-22(1
    0-8-20)30-28-29-14-11-24(
    31-28)26-19-21-5-1-2-6-25
    (21)35-26/h1-2,5-11,14,19
    ,23H,3-4,12-13,15-18H2,(H
    ,29,30,31);
    BWZJBXAPRCVCKQ-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(
    =O)N5CCC(CC5)N6CCCC6; O=C(N1CCC(CC1)N2CC
    CC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3;
    C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c
    (s4)cccc5)=O)N6CCCC6    		 (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
    40047
    V18    		 1 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c23-1
    7-19(8-14(9-19)12-5-3-6-1
    2)21-18(24)22(17)16-11-20
    -10-13-4-1-2-7-15(13)16/h
    1-2,4,7,10-12,14H,3,5-6,8
    -9H2,(H,21,24)/t14-,19-;
    YKGOQXICHYEMJW-QUWSVYMGSA-N    		 c1ccc2c(c1)cncc2N3C(=O)C4(CC(C4)C5CCC5)N
    C3=O; O=C1N[C]2(C[CH](C2)C3CCC3)C(=O)N1c
    4cncc5ccccc45; O=C1N[C@@]2(C[C@H](C2)C3C
    CC3)C(=O)N1c4cncc5ccccc45    		 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
    40048
    V19    		 2 C21 H19 Br N2 O5 InChI=1S/C21H19BrN2O5/c22
    -14-7-5-13(6-8-14)19-15-3
    -1-2-4-16(15)21(27)24(23-
    19)12-29-17-9-10-28-18(11
    -25)20(17)26/h1-10,17-18,
    20,25-26H,11-12H2/t17-,18
    -,20-/m1/s1;
    NMCPEIVYVRUQEU-QWFCFKBJSA-N    		 OC[CH]1OC=C[CH](OCN2N=C(c3ccc(Br)cc3)c4c
    cccc4C2=O)[CH]1O; c1ccc2c(c1)C(=NN(C2=O)
    CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)c4ccc(cc
    4)Br; c1ccc2c(c1)C(=NN(C2=O)COC3C=COC(C3
    O)CO)c4ccc(cc4)Br; OC[C@H]1OC=C[C@@H](OC
    N2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[C@H]1O    		 4-(4-bromophenyl)-2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]phthalazin-1-one
    40049
    V1A    		 6 C8 H15 N2 O3 S2 InChI=1S/C8H16N2O3S2/c1-7
    (2)6(14-15(5,12)13)9-8(3,
    4)10(7)11/h11H,1-5H3;
    GGUBULNJTWFONN-UHFFFAOYSA-N    		 CC1(C(=NC(N1[O])(C)C)SS(=O)(=O)C)C; CC1(
    C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]; ON1C(C
    (SS(=O)(=O)C)=NC1(C)C)(C)C    		 S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
    40050
    V1B    		 1 C21 H17 N3 O2 InChI=1S/C21H17N3O2/c25-1
    9-21(10-16(11-21)14-6-2-1
    -3-7-14)23-20(26)24(19)18
    -13-22-12-15-8-4-5-9-17(1
    5)18/h1-9,12-13,16H,10-11
    H2,(H,23,26)/t16-,21+;
    BWBPGOKJGLWQEA-NBEIKUQISA-N    		 c1ccc(cc1)C2CC3(C2)C(=O)N(C(=O)N3)c4cncc
    5c4cccc5; O=C1N[C@]2(C[C@H](C2)c3ccccc3)
    C(=O)N1c4cncc5ccccc45; O=C1N[C]2(C[CH](C
    2)c3ccccc3)C(=O)N1c4cncc5ccccc45    		 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
    40051
    V1C    		 0 C16 H21 N3 O2 InChI=1S/C16H21N3O2/c1-11
    (2)9-19-10-14(8-18-19)13-
    5-3-12(4-6-13)7-15(17)16(
    20)21/h3-6,8,10-11,15H,7,
    9,17H2,1-2H3,(H,20,21)/t1
    5-/m0/s1;
    DJUGBYILAINPAZ-HNNXBMFYSA-N    		 CC(C)Cn1cc(cn1)c2ccc(cc2)C[C@@H](C(=O)O)
    N; CC(C)Cn1cc(cn1)c2ccc(cc2)CC(C(=O)O)N;
    CC(C)Cn1cc(cn1)c2ccc(C[C@H](N)C(O)=O)cc
    2; CC(C)Cn1cc(cn1)c2ccc(C[CH](N)C(O)=O)c
    c2    		 (2S)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
    40052
    V1D    		 3 C24 H30 F N5 O4 InChI=1S/C24H30FN5O4/c1-3
    0-14-16(15-30)23(31)28-19
    (9-3-2-6-11-24(32,33)21-1
    0-12-34-29-21)22-26-13-20
    (27-22)17-7-4-5-8-18(17)2
    5/h4-5,7-8,10,12-13,16,19
    ,32-33H,2-3,6,9,11,14-15H
    2,1H3,(H,26,27)(H,28,31)/
    t19-/m0/s1;
    KTQGXHKWGKIKPU-IBGZPJMESA-N    		 CN1CC(C1)C(=O)N[CH](CCCCCC(O)(O)c2ccon2)
    c3[nH]cc(n3)c4ccccc4F; CN1CC(C1)C(=O)N[C
    @@H](CCCCCC(O)(O)c2ccon2)c3[nH]cc(n3)c4c
    cccc4F; CN1CC(C1)C(=O)NC(CCCCCC(c2ccon2)
    (O)O)c3[nH]cc(n3)c4ccccc4F; CN1CC(C1)C(=
    O)N[C@@H](CCCCCC(c2ccon2)(O)O)c3[nH]cc(n
    3)c4ccccc4F; Fc1ccccc1c2cnc(n2)C(NC(C3CN
    (C)C3)=O)CCCCCC(c4ccon4)(O)O    		 N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
    40053
    V1E
    ZINC000004301114    		 1 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-8-4
    -6-9(7-5-8)13(11,12)10(2)
    3/h4-7H,1-3H3;
    WZKOKGOAHBIPCI-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)
    S(=O)(=O)N(C)C    		 ~{N},~{N},4-trimethylbenzenesulfonamide
    40054
    V1F
    ZINC000209031236    		 7 C21 H19 F3 N2 O4 S2 InChI=1S/C21H19F3N2O4S2/c
    22-16-17(23)21(31(27,28)1
    2-11-14-7-3-1-4-8-14)19(1
    8(24)20(16)32(25,29)30)26
    -13-15-9-5-2-6-10-15/h1-1
    0,26H,11-13H2,(H2,25,29,3
    0);
    IMGFYVAVEMQCNT-UHFFFAOYSA-N    		 c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=
    O)(=O)N)F)NCc3ccccc3; N[S](=O)(=O)c1c(F)
    c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3cc
    ccc3; O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1cccc
    c1)S(=O)(=O)N)CCc3ccccc3    		 3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
    40055
    V1G
    CHEMBL4634904    		 1 C28 H27 F2 N5 O4 InChI=1S/C28H27F2N5O4/c1-
    28(2,3)16-7-14-11-32-35(2
    7(39)23(14)21(30)9-16)24-
    19(13-36)17(5-6-31-24)15-
    8-22(26(38)34(4)12-15)33-
    25(37)18-10-20(18)29/h5-9
    ,11-12,18,20,36H,10,13H2,
    1-4H3,(H,33,37)/t18-,20+/
    m1/s1;
    SEGFWFQHVPYNMS-QUCCMNQESA-N    		 CN1C=C(C=C(NC(=O)[CH]2C[CH]2F)C1=O)c3ccn
    c(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO; C
    C(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(c
    cn3)C4=CN(C(=O)C(=C4)NC(=O)C5CC5F)C)CO;
    CN1C=C(C=C(NC(=O)[C@@H]2C[C@@H]2F)C1=O)c
    3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3C
    O; CC(c4cc(F)c5C(=O)N(c3c(c(C=2C=C(NC(=O
    )C1C(C1)F)C(=O)N(C=2)C)ccn3)CO)N=Cc5c4)(
    C)C; CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c
    3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)[C@@H]5
    C[C@@H]5F)C)CO    		 (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
    40056
    V1H    		 1 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-9-
    3-5-11(6-4-9)16(13,14)12-
    7-10(8-12)15-2/h3-6,10H,7
    -8H2,1-2H3;
    FVWRQPKSKSFJCP-UHFFFAOYSA-N    		 COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2; Cc1ccc
    (cc1)S(=O)(=O)N2CC(C2)OC    		 3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
    40057
    V1I
    ZINC000095458689    		 1 C10 H16 N2 O InChI=1S/C10H16N2O/c1-2-7
    -12(9-5-6-9)10(13)11-8-3-
    4-8/h2,8-9H,1,3-7H2,(H,11
    ,13);
    YEPCUYUBKYDNRR-UHFFFAOYSA-N    		 C=CCN(C1CC1)C(=O)NC2CC2; O=C(NC1CC1)N(CC
    =C)C1CC1    		 N,N'-dicyclopropyl-N-(prop-2-en-1-yl)urea
    40058
    V1J    		 0 C33 H68 O17 InChI=1S/C33H68O17/c34-2-
    1-4-36-6-8-38-10-12-40-14
    -16-42-18-20-44-22-24-46-
    26-28-48-30-32-50-33-31-4
    9-29-27-47-25-23-45-21-19
    -43-17-15-41-13-11-39-9-7
    -37-5-3-35/h34-35H,1-33H2;
    UQGCHKWTTDVZHM-UHFFFAOYSA-N    		 C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCCO; C(CO)COCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCO; OCCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO    		 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
    40059
    V1K    		 1 C15 H13 Cl N2 O3 S InChI=1S/C15H13ClN2O3S/c1
    -10-3-6-12(7-4-10)22(19,2
    0)18-14-9-11(21-2)5-8-13(
    14)17-15(18)16/h3-9H,1-2H
    3;
    WYUZKMIXXDZEOS-UHFFFAOYSA-N    		 COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)
    cc3; Cc1ccc(cc1)S(=O)(=O)n2c3cc(ccc3nc2C
    l)OC    		 2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
    40060
    V1L
    CHEMBL12193
    ZINC000003860817    		 5 C5 H9 N O InChI=1S/C5H9NO/c7-5-3-1-
    2-4-6-5/h1-4H2,(H,6,7);
    XUWHAWMETYGRKB-UHFFFAOYSA-N    		 C1CCNC(=O)C1; O=C1CCCCN1 piperidin-2-one;
    valerolactam
    40061
    V1M    		 4 C16 H17 N O4 InChI=1S/C16H17NO4/c1-11-
    8-13(19-2)5-7-15(11)21-10
    -12-4-6-14(17-9-12)16(18)
    20-3/h4-9H,10H2,1-3H3;
    UCQHQVIAEYFBHN-UHFFFAOYSA-N    		 Cc1cc(OC)ccc1OCc2ccc(nc2)C(=O)OC; COC(=O
    )c1ccc(COc2ccc(OC)cc2C)cn1; Cc1cc(ccc1OC
    c2ccc(nc2)C(=O)OC)OC    		 methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate
    40062
    V1N
    ZINC000098209517    		 2 C19 H21 N6 O7 P InChI=1S/C19H21N6O7P/c20-
    16-13-17(23-8-22-16)25(9-
    24-13)18-14(26)15(27)19(3
    1-18)32-33(28,29)30-6-5-1
    0-7-21-12-4-2-1-3-11(10)1
    2/h1-4,7-9,14-15,18-19,21
    ,26-27H,5-6H2,(H,28,29)(H
    2,20,22,23)/t14-,15-,18-,
    19+/m1/s1;
    OLRAQXYDQRFQTA-RGCFKVTRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](O[P](O)(=O)OC
    Cc4c[nH]c5ccccc45)[CH](O)[CH]3O; Nc1ncnc
    2n(cnc12)[C@@H]3O[C@@H](O[P](O)(=O)OCCc4
    c[nH]c5ccccc45)[C@H](O)[C@H]3O; c1ccc2c(
    c1)c(c[nH]2)CCOP(=O)(O)O[C@H]3[C@@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; O=P(O)(
    OC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OCCc5c4cc
    ccc4nc5; c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)
    OC3C(C(C(O3)n4cnc5c4ncnc5N)O)O    		 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
    40063
    V1O    		 2 C17 H19 Br N2 O4 InChI=1S/C17H19BrN2O4/c1-
    22-15-5-4-11(8-14(15)21)1
    9-20-12-9-16(23-2)13(6-7-
    18)17(10-12)24-3/h4-5,8-1
    0,21H,6-7H2,1-3H3;
    WFYMKGBDLFAINQ-UHFFFAOYSA-N    		 COc1ccc(cc1O)N=Nc2cc(c(c(c2)OC)CCBr)OC;
    COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2    		 5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
    40064
    V1P    		 6 C24 H35 N5 O4 InChI=1S/C24H35N5O4/c1-3-
    24(32,33)13-9-5-8-12-18(2
    6-23(31)17-14-29(2)15-17)
    19-20(21(25)30)28-22(27-1
    9)16-10-6-4-7-11-16/h4,6-
    7,10-11,17-18,32-33H,3,5,
    8-9,12-15H2,1-2H3,(H2,25,
    30)(H,26,31)(H,27,28)/t18
    -/m0/s1;
    MYVMGGDKZVVQFO-SFHVURJKSA-N    		 CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[n
    H]c(nc2C(N)=O)c3ccccc3; CCC(CCCCC[C@@H](
    c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(
    C3)C)(O)O; CCC(CCCCCC(c1c(nc([nH]1)c2ccc
    cc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O; CCC(O)(
    O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(nc2C
    (N)=O)c3ccccc3; O=C(C1CN(C)C1)NC(CCCCCC(
    CC)(O)O)c3nc(c2ccccc2)nc3C(N)=O    		 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide
    40065
    V1Q
    ZINC000002780956    		 1 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c1-9
    -3-5-10(6-4-9)17(15,16)13
    -11-7-8-14(2)12-11/h3-8H,
    1-2H3,(H,12,13);
    TWGSHKAINVZRCA-UHFFFAOYSA-N    		 Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1; Cc1cc
    c(cc1)S(=O)(=O)Nc2ccn(n2)C    		 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
    40066
    V1S    		 3 C28 H38 F N5 O3 InChI=1S/C28H38FN5O3/c1-3
    -28(36,37)12-6-4-5-7-22(3
    2-26(35)21-17-27(21)13-15
    -34(2)16-14-27)24-23(18-3
    0)31-25(33-24)19-8-10-20(
    29)11-9-19/h8-11,21-22,36
    -37H,3-7,12-17H2,1-2H3,(H
    ,31,33)(H,32,35)/t21-,22+
    /m1/s1;
    HQQQLMWKYHVCDC-YADHBBJMSA-N    		 N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C
    )CC3)C4)=O)CCCCCC(CC)(O)O; CCC(O)(O)CCCC
    C[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]
    c3C#N)c4ccc(F)cc4; CCC(O)(O)CCCCC[C@H](N
    C(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)
    c4ccc(F)cc4; CCC(CCCCCC(c1c([nH]c(n1)c2c
    cc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O;
    CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)
    F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O    		 (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
    40067
    V1T
    CHEMBL1487662
    ZINC000000812404    		 1 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-12
    -7-4-3-6(9(11)14)5-8(7)13
    (2)10(12)15/h3-5H,1-2H3,(
    H2,11,14);
    BRBLVCVSNVSPMT-UHFFFAOYSA-N    		 O=C(c1ccc2c(c1)N(C(=O)N2C)C)N; CN1C(=O)N
    (C)c2cc(ccc12)C(N)=O; CN1c2ccc(cc2N(C1=O
    )C)C(=O)N    		 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
    40068
    V1U
    ZINC000012403760    		 1 C10 H12 O4 InChI=1S/C10H12O4/c1-13-6
    -7-14-9-5-3-2-4-8(9)10(11
    )12/h2-5H,6-7H2,1H3,(H,11
    ,12);
    LRIXKEQGKQFQAO-UHFFFAOYSA-N    		 COCCOc1ccccc1C(=O)O; COCCOc1ccccc1C(O)=O
    ; O=C(O)c1ccccc1OCCOC    		 2-(2-methoxyethoxy)benzoic acid
    40069
    V1V
    ZINC000035050455    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-2-3-
    4(7)5(8)6(9)10/h4-5,8H,2-
    3,7H2,1H3,(H,9,10)/t4-,5-
    /m0/s1;
    OIFGOYXLBOWNGQ-WHFBIAKZSA-N    		 CCC[C@H](N)[C@H](O)C(O)=O; CCCC(N)C(O)C(
    O)=O; CCC[C@@H]([C@@H](C(=O)O)O)N; CCC[C
    H](N)[CH](O)C(O)=O; CCCC(C(C(=O)O)O)N    		 (2S,3S)-3-amino-2-hydroxyhexanoic acid
    40070
    V1W    		 1 C28 H21 N3 O5 InChI=1S/C28H21N3O5/c32-2
    0-9-6-18(7-10-20)16-28(36
    -35)27(34)31-24-13-8-19-1
    5-21(33)11-12-22(19)25(24
    )29-23(26(31)30-28)14-17-
    4-2-1-3-5-17/h1-13,15,32-
    33,35H,14,16H2/t28-/m0/s1;
    ZSLLQPODRCGPLM-NDEPHWFRSA-N    		 OO[C]1(Cc2ccc(O)cc2)N=C3N(C1=O)c4ccc5cc(
    O)ccc5c4N=C3Cc6ccccc6; c1ccc(cc1)CC2=Nc3
    c4ccc(cc4ccc3N5C2=N[C@@](C5=O)(Cc6ccc(cc
    6)O)OO)O; OO[C@]1(Cc2ccc(O)cc2)N=C3N(C1=
    O)c4ccc5cc(O)ccc5c4N=C3Cc6ccccc6; c1ccc(
    cc1)CC2=Nc3c4ccc(cc4ccc3N5C2=NC(C5=O)(Cc
    6ccc(cc6)O)OO)O    		 v-coelenterazine
    40071
    V1X    		 1 C17 H14 Cl2 F3 N3 O4 InChI=1S/C17H14Cl2F3N3O4/
    c18-8-5-12(19)10(3-4-26)1
    3(6-8)24-16(28)25-14-7-9(
    29-17(20,21)22)1-2-11(14)
    15(23)27/h1-2,5-7,26H,3-4
    H2,(H2,23,27)(H2,24,25,28
    );
    ZBQIFPAPLDHKHL-UHFFFAOYSA-N    		 c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2CCO
    )Cl)Cl)C(=O)N; NC(=O)c1ccc(OC(F)(F)F)cc1
    NC(=O)Nc2cc(Cl)cc(Cl)c2CCO    		 2-[[3,5-bis(chloranyl)-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide;
    2-[[3,5-dichloro-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethoxy)benzamide
    40072
    V1Y
    CHEMBL3977543
    DB17568    		 1 C23 H16 Cl F N6 O S InChI=1S/C23H16ClFN6OS/c1
    -11-5-6-13-12(7-8-27-22(1
    3)30-16-4-2-3-15(24)17(16
    )25)18(11)31-23(32)14-9-3
    3-20-19(14)28-10-29-21(20
    )26/h2-10H,1H3,(H,27,30)(
    H,31,32)(H2,26,28,29);
    KVCQTKNUUQOELD-UHFFFAOYSA-N    		 c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5
    c4c(c(ncn4)N)sc5)=O)C; Cc1ccc2c(Nc3cccc(
    Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45; Cc
    1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cc
    cc(c5F)Cl    		 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide;
    Belvarafenib
    40073
    V1Z    		 4 C19 H22 N4 O2 S InChI=1S/C19H22N4O2S/c1-1
    4-5-6-16(17-13-22-9-3-4-1
    5(2)19(22)21-17)12-18(14)
    26(24,25)23-10-7-20-8-11-
    23/h3-6,9,12-13,20H,7-8,1
    0-11H2,1-2H3;
    VEQQFFCWFKIQSW-UHFFFAOYSA-N    		 Cc1cccn2c1nc(c2)c3ccc(c(c3)S(=O)(=O)N4CC
    NCC4)C; Cc1cccn2cc(nc12)c3ccc(C)c(c3)[S]
    (=O)(=O)N4CCNCC4    		 8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine
    40074
    V20
    ZINC000058649986    		 1 C13 H22 N2 O7 S2 InChI=1S/C13H22N2O7S2/c1-
    24-6-9(12(19)20)22-13(21)
    8(5-23)15-10(16)4-2-3-7(1
    4)11(17)18/h7-9,23H,2-6,1
    4H2,1H3,(H,15,16)(H,17,18
    )(H,19,20)/t7-,8-,9+/m0/s
    1;
    ZBJXRZZOCYDPEK-XHNCKOQMSA-N    		 CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O
    )N; CSC[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O
    )CCC[C@@H](C(=O)O)N; CSC[C@@H](OC(=O)[C@
    H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O; O=
    C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC
    ; CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)
    C(O)=O)C(O)=O    		 N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE
    40075
    V21
    CHEMBL395543
    ZINC000072187330    		 1 C9 H8 N4 O2 S3 InChI=1S/C9H8N4O2S3/c1-16
    -9-8-11-6-3-2-5(18(10,14)
    15)4-7(6)13(8)12-17-9/h2-
    4H,1H3,(H2,10,14,15);
    RQMLRBLXFGMTFD-UHFFFAOYSA-N    		 CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O;
    CSC1=S=Nn2c1nc3c2cc(cc3)S(=O)(=O)N    		 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide
    40076
    V22    		 1 C25 H29 N6 O2 InChI=1S/C25H29N6O2/c32-2
    4-12-21(29-23-8-4-5-11-31
    (23)24)25(33)27-15-20-17-
    30-16-19(9-10-22(30)28-20
    )14-26-13-18-6-2-1-3-7-18
    /h4-5,8-12,16-18,26H,1-3,
    6-7,13-15H2,(H,27,33)(H,2
    9,32);
    SUWOYRGBAIBWQL-UHFFFAOYSA-N    		 c1cc2nc(cn2cc1CNCC3CCCCC3)CNC(=O)C4=CC(=
    O)[N]5=CC=CC=C5N4; O=C(NCc1cn2cc(CNCC3CC
    CCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4    		 ~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide
    40077
    V23    		 1 C8 H6 F3 N3 O InChI=1S/C8H6F3N3O/c1-4-2
    -5-12-7(8(9,10)11)13-14(5
    )6(15)3-4/h2-3H,1H3,(H,12
    ,13);
    DSCVNBORKMEUBZ-UHFFFAOYSA-N    		 CC1=CC(=O)N2NC(=NC2=C1)C(F)(F)F; CC1=CC(
    =O)N2C(=C1)N=C(N2)C(F)(F)F    		 7-methyl-2-(trifluoromethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridin-5-one
    40078
    V24
    ZINC000584905706    		 4 C34 H41 N5 O12 S InChI=1S/C34H41N5O12S/c1-
    19(2)30(34(44)45)39(52(46
    ,47)27-14-12-25(13-15-27)
    24-10-8-7-9-11-24)17-26-1
    6-38(37-36-26)33-29(35-20
    (3)40)32(50-23(6)43)31(49
    -22(5)42)28(51-33)18-48-2
    1(4)41/h7-16,19,28-33H,17
    -18H2,1-6H3,(H,35,40)(H,4
    4,45)/t28-,29-,30-,31-,32
    -,33-/m1/s1;
    GSNSTVUMMDDHHK-LNEPMPHRSA-N    		 CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)
    C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4c
    cccc4; c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O
    )=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(
    OC(=O)C)C(COC(C)=O)O3)nn4)=O; CC(C)[C@@H
    ](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@
    @H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)
    [S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O; CC
    (C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)COC
    (=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c
    3ccc(cc3)c4ccccc4; CC(C)[CH](N(Cc1cn(nn1
    )[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](O
    C(C)=O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3
    )c4ccccc4)C(O)=O    		 N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
    40079
    V25
    CHEMBL1236620
    DB08691
    ZINC000033295985    		 4 C15 H13 Cl2 N3 O2 InChI=1S/C15H13Cl2N3O2/c1
    -3-22-15(21)14-11(8(6-18)
    7-19)9-4-5-10(16)12(17)13
    (9)20(14)2/h4-6H,3,18H2,1
    -2H3/b8-6-;
    CXJCGSPAPOTTSF-VURMDHGXSA-N    		 CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#
    N; CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C
    \N)/C#N; CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c
    1\C(=C/N)C#N; N#C\C(c2c1ccc(Cl)c(Cl)c1n(
    c2C(=O)OCC)C)=C\N; CCOC(=O)c1c(c2ccc(c(c
    2n1C)Cl)Cl)C(=CN)C#N    		 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
    40080
    V26
    CHEMBL3799577
    ZINC000209031184    		 1 C15 H15 F3 N2 O4 S2 InChI=1S/C15H15F3N2O4S2/c
    1-20-13-12(18)14(26(19,23
    )24)10(16)11(17)15(13)25(
    21,22)8-7-9-5-3-2-4-6-9/h
    2-6,20H,7-8H2,1H3,(H2,19,
    23,24);
    WQFYXDRMKJAGFX-UHFFFAOYSA-N    		 CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc
    2)[S](N)(=O)=O; CNc1c(c(c(c(c1S(=O)(=O)C
    Cc2ccccc2)F)F)S(=O)(=O)N)F    		 2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide
    40081
    V27
    CHEMBL4753361    		 2 C28 H30 F6 N2 O3 InChI=1S/C28H30F6N2O3/c1-
    18(37)35-14-12-20(13-15-3
    5)24(38)36-16-23(25(2,17-
    36)21-6-4-3-5-7-21)19-8-1
    0-22(11-9-19)26(39,27(29,
    30)31)28(32,33)34/h3-11,2
    0,23,39H,12-17H2,1-2H3/t2
    3-,25+/m0/s1;
    YXYVNJXYQMACDG-UKILVPOCSA-N    		 OC(C(F)(F)F)(c1ccc(cc1)C2C(CN(C2)C(C3CCN
    (C(=O)C)CC3)=O)(c4ccccc4)C)C(F)(F)F; CC(
    =O)N1CCC(CC1)C(=O)N2CC(C(C2)(C)c3ccccc3)
    c4ccc(cc4)C(C(F)(F)F)(C(F)(F)F)O; CC(=O)
    N1CCC(CC1)C(=O)N2C[CH](c3ccc(cc3)C(O)(C(
    F)(F)F)C(F)(F)F)[C](C)(C2)c4ccccc4; CC(=
    O)N1CCC(CC1)C(=O)N2C[C@@H](c3ccc(cc3)C(O
    )(C(F)(F)F)C(F)(F)F)[C@](C)(C2)c4ccccc4;
    CC(=O)N1CCC(CC1)C(=O)N2C[C@H]([C@@](C2)
    (C)c3ccccc3)c4ccc(cc4)C(C(F)(F)F)(C(F)(F
    )F)O    		 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
    40082
    V28
    ZINC000584905707    		 5 C28 H35 N5 O9 S InChI=1S/C28H35N5O9S/c1-1
    6(2)24(28(38)39)33(43(40,
    41)21-11-9-19(10-12-21)18
    -7-5-4-6-8-18)14-20-13-32
    (31-30-20)27-23(29-17(3)3
    5)26(37)25(36)22(15-34)42
    -27/h4-13,16,22-27,34,36-
    37H,14-15H2,1-3H3,(H,29,3
    5)(H,38,39)/t22-,23-,24-,
    25-,26-,27-/m1/s1;
    KNBZJXWGCBPDHT-ZRRJEQDASA-N    		 CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)
    S(=O)(=O)c3ccc(cc3)c4ccccc4; CC(C)C(C(=O
    )O)N(Cc1cn(nn1)C2C(C(C(C(O2)CO)O)O)NC(=O
    )C)S(=O)(=O)c3ccc(cc3)c4ccccc4; CC(C)[CH
    ](N(Cc1cn(nn1)[CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4cc
    ccc4)C(O)=O; O=S(=O)(c1ccc(cc1)c2ccccc2)
    N(C(C(=O)O)C(C)C)Cc3cn(nn3)C4OC(CO)C(O)C
    (C4NC(C)=O)O; CC(C)[C@@H](N(Cc1cn(nn1)[C
    @@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC
    (C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)
    =O    		 N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
    40083
    V29
    ZINC000070992864    		 1 C12 H15 N O3 InChI=1S/C12H15NO3/c14-11
    (15)12(6-7-16-9-12)13-8-1
    0-4-2-1-3-5-10/h1-5,13H,6
    -9H2,(H,14,15)/t12-/m1/s1;
    UZLSSCFGNVYENJ-GFCCVEGCSA-N    		 OC(=O)[C]1(CCOC1)NCc2ccccc2; c1ccc(cc1)C
    NC2(CCOC2)C(=O)O; OC(=O)[C@]1(CCOC1)NCc2
    ccccc2; c1ccc(cc1)CN[C@@]2(CCOC2)C(=O)O;
    O=C(O)C1(NCc2ccccc2)CCOC1    		 (3R)-3-(benzylamino)oxolane-3-carboxylic acid
    40084
    V2A
    CHEMBL3818998
    ZINC000214532430    		 8 C29 H34 N2 O4 InChI=1S/C29H34N2O4/c1-29
    (2,3)35-28(34)26(18-12-20
    -7-5-4-6-8-20)31-27(33)23
    -14-17-25(30)22(19-23)13-
    9-21-10-15-24(32)16-11-21
    /h4-8,10-11,14-17,19,26,3
    2H,9,12-13,18,30H2,1-3H3,
    (H,31,33)/t26-/m0/s1;
    OACODUCFPHHCIH-SANMLTNESA-N    		 CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2c
    cc(c(c2)CCc3ccc(cc3)O)N; CC(C)(C)OC(=O)[
    CH](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O
    )cc3)c2; CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=
    O)c2ccc(c(c2)CCc3ccc(cc3)O)N; C(c1ccccc1
    )CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3
    ccc(cc3)O)N; CC(C)(C)OC(=O)[C@H](CCc1ccc
    cc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2    		 neoseptin 3;
    tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
    40085
    V2C
    CHEMBL3805249
    ZINC000653916434    		 2 C22 H23 Cl N2 O5 InChI=1S/C22H23ClN2O5/c1-
    3-30-18-7-5-4-6-14(18)13-
    25-11-10-24-19(25)9-8-15-
    20(22(28)29-2)16(26)12-17
    (27)21(15)23/h4-7,10-12,2
    6-27H,3,8-9,13H2,1-2H3;
    ZPXKRKAPYWMXER-UHFFFAOYSA-N    		 Oc1cc(O)c(c(c1C(=O)OC)CCc2nccn2Cc3ccccc3
    OCC)Cl; CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3
    Cl)O)O)C(=O)OC; CCOc1ccccc1Cn2ccnc2CCc3c
    (Cl)c(O)cc(O)c3C(=O)OC    		 methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate
    40086
    V2D    		 2 C15 H15 N O4 InChI=1S/C15H15NO4/c1-10-
    13(17)6-3-7-14(10)20-9-12
    -11(15(18)19-2)5-4-8-16-1
    2/h3-8,17H,9H2,1-2H3;
    KGBJIZYSRFDDKC-UHFFFAOYSA-N    		 Cc1c(cccc1OCc2ncccc2C(OC)=O)O; COC(=O)c1
    cccnc1COc2cccc(O)c2C; Cc1c(cccc1OCc2c(cc
    cn2)C(=O)OC)O    		 methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate
    40087
    V2E
    ZINC000095081235    		 1 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c14-8
    -9-1-2-10(13(15)16)11(7-9
    )12-3-5-17-6-4-12/h1-2,7-
    8H,3-6H2;
    FAJSCBIMFMOQMQ-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2; c1cc(
    c(cc1C=O)N2CCOCC2)[N+](=O)[O-]    		 3-morpholin-4-yl-4-nitro-benzaldehyde
    40088
    V2F    		 1 C15 H10 Cl2 F3 N3 O3 InChI=1S/C15H10Cl2F3N3O3/
    c16-7-3-8(17)5-9(4-7)22-1
    4(25)23-12-6-10(26-15(18,
    19)20)1-2-11(12)13(21)24/
    h1-6H,(H2,21,24)(H2,22,23
    ,25);
    OOVNLFNTPKRWNU-UHFFFAOYSA-N    		 c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2)Cl
    )Cl)C(=O)N; NC(=O)c1ccc(OC(F)(F)F)cc1NC(
    =O)Nc2cc(Cl)cc(Cl)c2    		 2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide;
    2-[(3,5-dichlorophenyl)carbamoylamino]-4-(trifluoromethoxy)benzamide
    40089
    V2G    		 2 C12 H17 N6 O8 P InChI=1S/C12H17N6O8P/c13-
    10-7-11(15-3-14-10)18(4-1
    6-7)12-9(22)8(21)5(26-12)
    2-25-27(23,24)17-1-6(19)2
    0/h3-5,8-9,12,21-22H,1-2H
    2,(H,19,20)(H2,13,14,15)(
    H2,17,23,24)/t5-,8-,9-,12
    -/m1/s1;
    OFENVOUOJQRLCP-JJNLEZRASA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N
    CC(O)=O)[CH](O)[CH]3O; N(CC(O)=O)P(O)(=O
    )OCC1OC(C(C1O)O)n2cnc3c2ncnc3N; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)COP(=O)(NCC(=O)O)O)
    O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(NCC(=O)O)O)O)O)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)NCC(O)=O)[C@@H](O)[C@H]3O    		 2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]ethanoic acid
    40090
    V2H
    CHEMBL1200810
    DB06410
    ZINC000004641374    		 2 C28 H44 O2 InChI=1S/C28H44O2/c1-18(2
    )19(3)9-10-20(4)25-13-14-
    26-22(8-7-15-28(25,26)6)1
    1-12-23-16-24(29)17-27(30
    )21(23)5/h9-12,18-20,24-2
    7,29-30H,5,7-8,13-17H2,1-
    4,6H3/b10-9+,22-11+,23-12
    -/t19-,20+,24+,25+,26-,27
    -,28+/m0/s1;
    HKXBNHCUPKIYDM-CGMHZMFXSA-N    		 CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(C
    C(C3=C)O)O)C; CC(C)[C@@H](C)\C=C\[C@@H](
    C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\
    C[C@H](C[C@@H](C3=C)O)O)C; OC3C(=C)/C(=C
    \C=C1/CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12
    )CC(O)C3; CC(C)[CH](C)C=C[CH](C)[CH]1CC[
    CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3
    =C; CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC
    [C@H]2C(\CCC[C@]12C)=C\C=C/3C[C@@H](O)C[
    C@H](O)C/3=C    		 (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol;
    1-alpha-hydroxy-vitamin D2
    40091
    V2I    		 2 C14 H17 N3 O5 S InChI=1S/C14H17N3O5S/c1-3
    -22-13(18)11-8(2)16-14(19
    )17-12(11)9-4-6-10(7-5-9)
    23(15,20)21/h4-7,12H,3H2,
    1-2H3,(H2,15,20,21)(H2,16
    ,17,19)/t12-/m0/s1;
    SRHRLXJWAANTMZ-LBPRGKRZSA-N    		 CCOC(=O)C1=C(NC(=O)NC1c2ccc(cc2)S(=O)(=O
    )N)C; CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc
    2)S(=O)(=O)N)C; CCOC(=O)C1=C(C)NC(=O)N[C
    H]1c2ccc(cc2)[S](N)(=O)=O; CCOC(=O)C1=C(
    C)NC(=O)N[C@H]1c2ccc(cc2)[S](N)(=O)=O    		 ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate
    40092
    V2J    		 1 C15 H21 N6 O8 P InChI=1S/C15H21N6O8P/c16-
    12-9-13(18-5-17-12)21(6-1
    9-9)14-11(23)10(22)8(29-1
    4)4-28-30(26,27)20-2-1-7(
    3-20)15(24)25/h5-8,10-11,
    14,22-23H,1-4H2,(H,24,25)
    (H,26,27)(H2,16,17,18)/t7
    -,8+,10+,11+,14+/m0/s1;
    XUGWBNVYRBVAFE-TWBCTODHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N4C
    CC(C4)C(=O)O)O)O)O)N; c21n(cnc1c(ncn2)N)
    C4C(C(C(COP(=O)(O)N3CC(CC3)C(=O)O)O4)O)O
    ; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O
    )N4CC[CH](C4)C(O)=O)[CH](O)[CH]3O; Nc1nc
    nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N4C
    C[C@@H](C4)C(O)=O)[C@@H](O)[C@H]3O; c1nc
    (c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](
    O3)COP(=O)(N4CC[C@@H](C4)C(=O)O)O)O)O)N    		 5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine
    40093
    V2K    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-11
    -17-15-9-14(20-2)7-8-16(1
    5)18(11)13-5-3-12(10-19)4
    -6-13/h3-10H,1-2H3;
    GCZSSCUCVAUGKC-UHFFFAOYSA-N    		 Cc1nc2cc(ccc2n1c3ccc(cc3)C=O)OC; COc1ccc
    2n(c(C)nc2c1)c3ccc(C=O)cc3    		 4-(5-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde
    40094
    V2L
    CHEMBL164646
    ZINC000002506140    		 1 C11 H13 N3 InChI=1S/C11H13N3/c12-8-1
    1-13-6-7-14(11)9-10-4-2-1
    -3-5-10/h1-7H,8-9,12H2;
    WAKASDKZDPCQPA-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccnc2CN; NCc1nccn1Cc1ccccc1
    ; NCc1nccn1Cc2ccccc2    		 1-(1-benzyl-1H-imidazol-2-yl)methanamine
    40095
    V2M    		 30 C24 H34 N4 O6 InChI=1S/C24H34N4O6/c1-13
    (2)9-18(23(32)27-17(20(30
    )12-29)10-14-7-8-25-22(14
    )31)28-24(33)19-11-15-16(
    26-19)5-4-6-21(15)34-3/h4
    -6,11,13-14,17-18,20,26,2
    9-30H,7-10,12H2,1-3H3,(H,
    25,31)(H,27,32)(H,28,33)/
    t14-,17-,18-,20+/m0/s1;
    FDQSUXUTXIGUIA-PRIDNEQBSA-N    		 COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)
    NC(CC1CCNC1=O)C(O)CO; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C(CO)O)NC(=O)c2cc3c([nH]2)cccc3
    OC; COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)
    C)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)CO; CC
    (C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)
    [C@@H](CO)O)NC(=O)c2cc3c([nH]2)cccc3OC;
    COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)CO    		 N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;
    N-[(2S)-1-({(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, bound form
    40096
    V2N    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-11
    -17-15-8-7-14(20-2)9-16(1
    5)18(11)13-5-3-12(10-19)4
    -6-13/h3-10H,1-2H3;
    FDRJTWROIPLYIS-UHFFFAOYSA-N    		 COc1ccc2nc(C)n(c3ccc(C=O)cc3)c2c1; Cc1nc
    2ccc(cc2n1c3ccc(cc3)C=O)OC    		 4-(6-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde
    40097
    V2O    		 1 C17 H19 F N2 O6 S InChI=1S/C17H19FN2O6S/c1-
    17(2,23)5-6-26-11-4-3-10-
    7-13(21)16(15(18)12(10)8-
    11)20-9-14(22)19-27(20,24
    )25/h3-4,7-8,21,23H,5-6,9
    H2,1-2H3,(H,19,22);
    KJYRSQLWJMEJNM-UHFFFAOYSA-N    		 O=C1CN(c2c(F)c3cc(OCCC(C)(C)O)ccc3cc2O)S
    (=O)(=O)N1; CC(C)(CCOc1ccc2cc(c(c(c2c1)F
    )N3CC(=O)NS3(=O)=O)O)O; CC(C)(O)CCOc1ccc
    2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1    		 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
    40098
    V2P    		 1 C15 H21 N6 O8 P InChI=1S/C15H21N6O8P/c16-
    12-9-13(18-5-17-12)20(6-1
    9-9)14-11(23)10(22)8(29-1
    4)4-28-30(26,27)21-3-1-2-
    7(21)15(24)25/h5-8,10-11,
    14,22-23H,1-4H2,(H,24,25)
    (H,26,27)(H2,16,17,18)/t7
    -,8+,10+,11+,14+/m0/s1;
    YHPWCYBNNLQQNG-TWBCTODHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N4C
    CCC4C(=O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N4CCC
    [C@H]4C(=O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)N4CCC[CH]4C(O)=O)[C
    H](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(=O)N4CCC[C@H]4C(O)=O)[C@@H](
    O)[C@H]3O; C(C4N(P(O)(OCC3C(O)C(O)C(n1c2
    c(nc1)c(N)ncn2)O3)=O)CCC4)(O)=O    		 (2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-2-carboxylic acid
    40099
    V2Q    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c1-16-
    11-6-13(7-11)12(15)10-4-2
    -9(8-14)3-5-10/h2-5,8,11H
    ,6-7H2,1H3;
    LYPKTPMANKAIQQ-UHFFFAOYSA-N    		 COC1CN(C1)C(=O)c2ccc(cc2)C=O; COC1CN(C1)
    C(=O)c2ccc(C=O)cc2    		 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde
    40100
    V2R    		 1 C7 H5 F N2 O InChI=1S/C7H5FN2O/c8-4-1-
    2-6-5(3-4)10-7(9)11-6/h1-
    3H,(H2,9,10);
    PFPSBRGOJCFWKD-UHFFFAOYSA-N    		 c1cc2c(cc1F)nc(o2)N; Nc1oc2ccc(F)cc2n1 5-fluoranyl-1,3-benzoxazol-2-amine
    40101
    V2S
    ZINC000004096180    		 2 C19 H23 N6 O8 P InChI=1S/C19H23N6O8P/c20-
    16-13-17(22-8-21-16)25(9-
    23-13)18-15(27)14(26)12(3
    3-18)7-32-34(30,31)24-11(
    19(28)29)6-10-4-2-1-3-5-1
    0/h1-5,8-9,11-12,14-15,18
    ,26-27H,6-7H2,(H,28,29)(H
    2,20,21,22)(H2,24,30,31)/
    t11-,12+,14+,15+,18+/m0/s
    1;
    OXCQKAQOLIIWJO-URQYDQELSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@
    H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)
    O)O; c1ccc(cc1)CC(C(=O)O)NP(=O)(O)OCC2C(
    C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)N[CH](Cc4ccccc
    4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4ccc
    cc4)C(O)=O)[C@@H](O)[C@H]3O; C(C(NP(=O)(
    O)OCC3OC(n2c1c(c(N)ncn1)nc2)C(O)C3O)Cc4c
    cccc4)(O)=O    		 (2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
    40102
    V2T    		 1 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c1-15
    -7-6-11(14-15)13-12(17)10
    -4-2-9(8-16)3-5-10/h2-8H,
    1H3,(H,13,14,17);
    UNHIRXLYGSCEKF-UHFFFAOYSA-N    		 Cn1ccc(NC(=O)c2ccc(C=O)cc2)n1; Cn1ccc(n1
    )NC(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide
    40103
    V2U
    CHEMBL4753202
    ZINC000003093786    		 1 C10 H12 Cl N O3 InChI=1S/C10H12ClNO3/c1-1
    4-8-3-7(12-10(13)6-11)4-9
    (5-8)15-2/h3-5H,6H2,1-2H3
    ,(H,12,13);
    OAFXUKHPQCSRPT-UHFFFAOYSA-N    		 COc1cc(NC(=O)CCl)cc(OC)c1; COc1cc(cc(OC)
    c1)NC(=O)CCl; COc1cc(cc(c1)OC)NC(=O)CCl    		 2-chloro-N-(3,5-dimethoxyphenyl)acetamide
    40104
    V2V
    ZINC000008551233    		 12 C14 H25 N3 O15 P2 InChI=1S/C14H25N3O15P2/c1
    5-9-1-2-17(14(24)16-9)13-
    12(23)11(22)8(31-13)5-30-
    34(27,28)32-33(25,26)29-4
    -7(20)10(21)6(19)3-18/h1-
    2,6-8,10-13,18-23H,3-5H2,
    (H,25,26)(H,27,28)(H2,15,
    16,24)/t6-,7+,8+,10-,11+,
    12+,13+/m0/s1;
    DPJKHFICSGCNIR-HRENORGGSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(
    =O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H]
    (O)CO)[C@@H](O)[C@H]2O; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(C(C(C
    O)O)O)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@
    H]([C@@H](C(O2)COP(=O)(O)OP(=O)(O)OC[C@H
    ]([C@H]([C@H](CO)O)O)O)O)O; NC1=NC(=O)N(
    C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O
    C[CH](O)[CH](O)[CH](O)CO)[CH](O)[CH]2O;
    C1=CN(C(N=C1N)=O)C2C(C(C(COP(=O)(O)OP(=O
    )(O)OCC(C(C(CO)O)O)O)O2)O)O    		 CDP-ribitol;
    [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentyl dihydrogen diphosphate
    40105
    V2W    		 1 C16 H15 N O3 InChI=1S/C16H15NO3/c1-20-
    15-8-4-12(5-9-15)10-17-16
    (19)14-6-2-13(11-18)3-7-1
    4/h2-9,11H,10H2,1H3,(H,17
    ,19);
    SCOZUTCGYBXUCE-UHFFFAOYSA-N    		 COc1ccc(cc1)CNC(=O)c2ccc(cc2)C=O; COc1cc
    c(CNC(=O)c2ccc(C=O)cc2)cc1    		 4-methanoyl-~{N}-[(4-methoxyphenyl)methyl]benzamide
    40106
    V2X    		 1 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-8-
    4-3-5-10(6-8)11-7-12(11)1
    3(17)15-14-9(2)16/h3-6,11
    -12H,7H2,1-2H3,(H,14,16)(
    H,15,17)/t11-,12+/m1/s1;
    ZZBMEPNWKSBENV-NEPJUHHUSA-N    		 CC(=O)NNC(=O)[C@H]1C[C@@H]1c2cccc(C)c2;
    Cc1cccc(c1)C2CC2C(=O)NNC(=O)C; CC(=O)NNC
    (=O)[CH]1C[CH]1c2cccc(C)c2; Cc1cccc(c1)[
    C@H]2C[C@@H]2C(=O)NNC(=O)C    		 (1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide
    40107
    V2Z
    ZINC000034363654    		 1 C12 H13 N3 O InChI=1S/C12H13N3O/c1-2-4
    -10-12(16)14-8-11(15-10)9
    -5-3-6-13-7-9/h3,5-8H,2,4
    H2,1H3,(H,14,16);
    ZKLHKFWUNCAKLE-UHFFFAOYSA-N    		 CCCC1=NC(=CNC1=O)c2cccnc2 3-PROPYL-5-(3-PYRIDYL)-1H-PYRAZIN-2-ONE
    40108
    V30
    ZINC000008742812    		 1 C12 H15 N3 O3 S2 InChI=1S/C12H15N3O3S2/c1-
    6-7(2)20-11-9(6)10(18)14-
    12(15-11)19-5-8(17)13-3-4
    -16/h16H,3-5H2,1-2H3,(H,1
    3,17)(H,14,15,18);
    ICCYYTXQEBNXNT-UHFFFAOYSA-N    		 O=C1c2c(c(sc2N=C(SCC(=O)NCCO)N1)C)C; Cc1
    sc2N=C(NC(=O)c2c1C)SCC(=O)NCCO; Cc1c(sc2
    c1C(=O)NC(=N2)SCC(=O)NCCO)C    		 2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
    40109
    V31    		 3 C14 H12 Br N O4 S InChI=1S/C14H12BrNO4S/c15
    -11-6-7-13(12(8-11)14(17)
    18)16-21(19,20)9-10-4-2-1
    -3-5-10/h1-8,16H,9H2,(H,1
    7,18);
    RQMLGQUAXPPRSN-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2;
    c1ccc(cc1)CS(=O)(=O)Nc2ccc(cc2C(=O)O)Br    		 5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
    40110
    V32
    ZINC000039320504    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c14-9-
    10-1-3-11(4-2-10)12(15)13
    -5-7-16-8-6-13/h1-4,9H,5-
    8H2;
    WVDVJQSVTBHGQL-UHFFFAOYSA-N    		 c1cc(ccc1C=O)C(=O)N2CCOCC2; O=Cc1ccc(cc1
    )C(=O)N2CCOCC2    		 4-morpholin-4-ylcarbonylbenzaldehyde
    40111
    V33
    CHEMBL345053
    ZINC000000153280    		 1 C9 H10 O3 InChI=1S/C9H10O3/c1-12-8-
    4-2-3-7(5-8)6-9(10)11/h2-
    5H,6H2,1H3,(H,10,11);
    LEGPZHPSIPPYIO-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=O)O; COc1cc(CC(=O)O)ccc1
    ; COc1cccc(CC(O)=O)c1    		 (3-methoxyphenyl)acetic acid
    40112
    V34    		 2 C27 H36 N4 O6 InChI=1S/C27H36N4O6/c1-5-
    37-24(32)10-9-18(14-17-11
    -12-28-25(17)33)29-26(34)
    21(13-16(2)3)31-27(35)22-
    15-19-20(30-22)7-6-8-23(1
    9)36-4/h6-10,15-18,21,30H
    ,5,11-14H2,1-4H3,(H,28,33
    )(H,29,34)(H,31,35)/b10-9
    +/t17-,18+,21-/m0/s1;
    LBYBJSLPFZFADD-BNMFZAHFSA-N    		 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)N
    C(=O)c2cc3c([nH]2)cccc3OC; CCOC(=O)[C@H]
    =[C@H]C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)
    c3cc2c(OC)cccc2n3; CCOC(=O)C=C[CH](C[CH]
    1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)c2[nH]c
    3cccc(OC)c3c2; CCOC(=O)C=C[C@H](C[C@@H]1
    CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c(
    [nH]2)cccc3OC; CCOC(=O)/C=C/[C@H](C[C@@H
    ]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2[nH
    ]c3cccc(OC)c3c2    		 ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    40113
    V35
    DB08692
    ZINC000169748514    		 1 C10 H14 B Cl N O4 InChI=1S/C10H14BClNO4/c1-
    7(14)13-10(11(15,16)17)6-
    8-2-4-9(12)5-3-8/h2-5,10,
    15-17H,6H2,1H3,(H,13,14)/
    q-1/t10-/m1/s1;
    FPCXTDQHLFRWCJ-SNVBAGLBSA-N    		 [B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)
    O; CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O
    ; CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
    ; Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O; [B
    -](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O    		 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID;
    D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
    40114
    V36
    DB08693
    ZINC000169748515    		 1 C10 H14 B Cl N O4 InChI=1S/C10H14BClNO4/c1-
    7(14)13-10(11(15,16)17)6-
    8-2-4-9(12)5-3-8/h2-5,10,
    15-17H,6H2,1H3,(H,13,14)/
    q-1/t10-/m0/s1;
    FPCXTDQHLFRWCJ-JTQLQIEISA-N    		 CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O; C
    C(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O;
    [B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O
    ; Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O; [B
    -](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O    		 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID;
    L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
    40115
    V37
    CHEMBL1947053
    ZINC000101644896    		 10 C22 H25 N O2 InChI=1S/C22H25NO2/c24-22
    (18-9-5-2-6-10-18)25-21-1
    5-19-11-12-20(16-21)23(19
    )14-13-17-7-3-1-4-8-17/h1
    -10,19-21H,11-16H2/t19-,2
    0+,21+;
    ZVQCTZVWEBSXKK-AERCQKQUSA-N    		 O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4cc
    ccc4; c1ccc(cc1)CCN2[C@@H]3CC[C@H]2CC(C3
    )OC(=O)c4ccccc4; c1ccc(cc1)CCN2C3CCC2CC(
    C3)OC(=O)c4ccccc4; O=C(OC1C[C@H]2CC[C@@H
    ](C1)N2CCc3ccccc3)c4ccccc4    		 [(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    40116
    V38
    ZINC000254120913    		 10 C23 H28 N O3 InChI=1S/C23H28NO3/c1-24(
    16-22(25)17-8-4-2-5-9-17)
    19-12-13-20(24)15-21(14-1
    9)27-23(26)18-10-6-3-7-11
    -18/h2-11,19-22,25H,12-16
    H2,1H3/q+1/t19-,20+,21+,2
    2-,24+/m0/s1;
    UOBMQJGLFUHOEX-KVZQYWQLSA-N    		 C[N+]1(C2CCC1CC(C2)OC(=O)c3ccccc3)CC(c4c
    cccc4)O; C[N+]1(C[CH](O)c2ccccc2)[CH]3CC
    [CH]1C[CH](C3)OC(=O)c4ccccc4; C[N+]1([C@
    @H]2CC[C@H]1CC(C2)OC(=O)c3ccccc3)C[C@@H]
    (c4ccccc4)O; C[N@+]1(C[C@H](O)c2ccccc2)[
    C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4    		 [(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    40117
    V39    		 3 C14 H15 N O3 InChI=1S/C14H15NO3/c1-10-
    13(17)6-3-7-14(10)18-9-12
    -5-2-4-11(8-16)15-12/h2-7
    ,16-17H,8-9H2,1H3;
    ABSPMLLMAMTEDZ-UHFFFAOYSA-N    		 Cc1c(O)cccc1OCc2cccc(CO)n2; Cc1c(cccc1O)
    OCc2cccc(n2)CO; Cc1c(cccc1OCc2cccc(n2)CO
    )O    		 3-{[6-(hydroxymethyl)pyridin-2-yl]methoxy}-2-methylphenol
    40118
    V3A    		 1 C11 H17 F N5 O11 P3 InChI=1S/C11H17FN5O11P3/c
    12-11(29(19,20)21)30(22,2
    3)28-31(24,25)26-2-6-5(18
    )1-7(27-6)17-4-16-8-9(13)
    14-3-15-10(8)17/h3-7,11,1
    8H,1-2H2,(H,22,23)(H,24,2
    5)(H2,13,14,15)(H2,19,20,
    21)/t5-,6+,7-,11+/m0/s1;
    AHVBRAYGASDMPK-QMWPFBOUSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)([C@H](F)P(=O)(O)O)O)O
    )N; Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@
    H](CO[P](O)(=O)O[P](O)(=O)[C@H](F)[P](O)
    (O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO
    P(=O)(O)OP(=O)(C(F)P(=O)(O)O)O)O)N; P(=O
    )(O)(OP(O)(C(P(=O)(O)O)F)=O)OCC3OC(n1cnc
    2c1ncnc2N)CC3O; Nc1ncnc2n(cnc12)[CH]3C[C
    H](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](F)
    [P](O)(O)=O)O3    		 9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
    40119
    V3B    		 1 C15 H19 N3 O3 InChI=1S/C15H19N3O3/c1-16
    (2)15(21)18-9-7-17(8-10-1
    8)14(20)13-5-3-12(11-19)4
    -6-13/h3-6,11H,7-10H2,1-2
    H3;
    YLCTXUGWTWGVFY-UHFFFAOYSA-N    		 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2;
    CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O    		 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide
    40120
    V3C    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-2-5-
    3-6(7(9)10)8-4-5/h5-6,8H,
    2-4H2,1H3,(H,9,10)/t5-,6+
    /m1/s1;
    VQZWJPSIXQCRTF-RITPCOANSA-N    		 CC[C@H]1CN[C@@H](C1)C(O)=O; CCC1CC(NC1)C
    (=O)O; CC[C@@H]1C[C@H](NC1)C(=O)O; CC[CH
    ]1CN[CH](C1)C(O)=O    		 Trans-4-athyl-L-proline;
    (2S,4R)-4-ethylpyrrolidine-2-carboxylic acid;
    ethyl-L-proline
    40121
    V3D
    CHEMBL4763730    		 2 C32 H35 N5 O7 InChI=1S/C32H35N5O7/c1-18
    (2)13-25(37-31(41)26-15-2
    2-23(35-26)9-6-10-28(22)4
    3-3)30(40)36-24(14-19-11-
    12-34-29(19)39)27(38)17-4
    4-32(42)21-8-5-4-7-20(21)
    16-33/h4-10,15,18-19,24-2
    5,35H,11-14,17H2,1-3H3,(H
    ,34,39)(H,36,40)(H,37,41)
    /t19-,24-,25-/m0/s1;
    QDDDUZBEUKGROG-LQGLAIQGSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O
    )c4ccccc4C#N; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([n
    H]3)cccc4OC; COc1cccc2[nH]c(cc12)C(=O)N[
    CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O
    )COC(=O)c4ccccc4C#N; COc1cccc2c1cc(n2)C(
    NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CC
    NC4=O)CC(C)C)=O; CC(C)C[C@@H](C(=O)N[C@@
    H](C[C@@H]1CCNC1=O)C(=O)COC(=O)c2ccccc2C
    #N)NC(=O)c3cc4c([nH]3)cccc4OC    		 (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate
    40122
    V3E
    ZINC000013354200    		 1 C10 H13 N O3 InChI=1S/C10H13NO3/c1-14-
    10(13)8(11)6-7-4-2-3-5-9(
    7)12/h2-5,8,12H,6,11H2,1H
    3/t8-/m0/s1;
    RFUHEJIZWPQATB-QMMMGPOBSA-N    		 COC(=O)[C@H](Cc1ccccc1O)N; COC(=O)[CH](N
    )Cc1ccccc1O; COC(=O)C(Cc1ccccc1O)N; COC(
    =O)[C@@H](N)Cc1ccccc1O    		 (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoic acid
    40123
    V3F
    ZINC000000119710    		 2 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-10
    (7-5-3-2-4-6-7)8(13)11-9(
    14)12-10/h2-6H,1H3,(H2,11
    ,12,13,14)/t10-/m0/s1;
    JNGWGQUYLVSFND-JTQLQIEISA-N    		 CC1(C(=O)NC(=O)N1)c2ccccc2; C[C@@]1(C(=O
    )NC(=O)N1)c2ccccc2; C[C]1(NC(=O)NC1=O)c2
    ccccc2; C[C@]1(NC(=O)NC1=O)c2ccccc2; CC1
    (NC(=O)NC1=O)c1ccccc1    		 (5S)-5-methyl-5-phenylimidazolidine-2,4-dione
    40124
    V3H    		 2 C23 H30 N3 O6 S InChI=1S/C23H29N3O6S/c1-5
    -6-12-31-22(30)17(20-25-1
    8(21(28)29)23(3,4)33-20)2
    4-19(27)15-13(2)32-26-16(
    15)14-10-8-7-9-11-14/h7-1
    1,17-18,20,25H,5-6,12H2,1
    -4H3,(H,24,27)(H,28,29)/p
    +1/t17-,18-,20+/m0/s1;
    KTVAJMKGNMTGBA-CMKODMSKSA-O    		 CCCCOC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)
    (C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C; CC
    CCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)
    [C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3; CC
    CCOC(=O)[CH](NC(=O)c1c(C)onc1c2ccccc2)[C
    H]3[NH2+][CH](C(O)=O)C(C)(C)S3; CCCCOC(=
    O)C(C1[NH2+]C(C(S1)(C)C)C(=O)O)NC(=O)c2c
    (onc2c3ccccc3)C    		 (2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid;
    Hydrolyzed Oxacillin
    40125
    V3J
    CHEMBL1341115
    ZINC000000171489    		 1 C11 H11 N3 O2 S InChI=1S/C11H11N3O2S/c15-
    11(14-3-5-16-6-4-14)8-1-2
    -10-9(7-8)12-13-17-10/h1-
    2,7H,3-6H2;
    NDUBYKRNILHJSF-UHFFFAOYSA-N    		 O=C(N1CCOCC1)c2ccc3snnc3c2; C3N(C(c2ccc1
    c(nns1)c2)=O)CCOC3; c1cc2c(cc1C(=O)N3CCO
    CC3)nns2    		 (4,7-dihydro-2H-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
    40126
    V3K    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-16
    -8-11(7-15-16)6-14-13(18)
    12-4-2-10(9-17)3-5-12/h2-
    5,7-9H,6H2,1H3,(H,14,18);
    OAHCODILUFYPHA-UHFFFAOYSA-N    		 Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1; Cn1cc(cn
    1)CNC(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide
    40127
    V3L
    ZINC000098209518    		 9 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(9(22)6(32-14)
    2-31-36(27,28)29)34-15-10
    (23)8(21)5(33-15)1-30-35(
    24,25)26/h3-6,8-11,14-15,
    21-23H,1-2H2,(H2,16,17,18
    )(H2,24,25,26)(H2,27,28,2
    9)/t5-,6-,8-,9-,10-,11-,1
    4-,15-/m1/s1;
    BHIWBSNWEZIHHL-KEOHHSTQSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]3O[C@H]4O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]4O; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(
    O)O)O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)COP
    (=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(O)=O)[CH](O)[CH]3O[CH]4O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]4O; c1nc(c2c(n
    1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OC4C(C(
    C(O4)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC4OC(
    n1c2ncnc(N)c2nc1)C(OC3OC(C(O)C3O)COP(=O)
    (O)O)C4O    		 2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
    40128
    V3M
    ZINC000044154413    		 3 C5 H9 F O4 InChI=1S/C5H9FO4/c6-3-4(8
    )2(1-7)10-5(3)9/h2-5,7-9H
    ,1H2/t2-,3+,4-,5+/m1/s1;
    RTUWTJAKZMHWBQ-LECHCGJUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O)O;
    OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O; C(C1
    C(C(C(O1)O)F)O)O; OC[CH]1O[CH](O)[CH](F)
    [CH]1O; OC1OC(CO)C(C1F)O    		 2-deoxy-2-fluoro-alpha-D-arabinofuranose
    40129
    V3N    		 1 C14 H17 N O3 InChI=1S/C14H17NO3/c16-10
    -12-1-3-13(4-2-12)14(17)1
    5-9-11-5-7-18-8-6-11/h1-4
    ,10-11H,5-9H2,(H,15,17);
    DEZVNKDDRZQHEA-UHFFFAOYSA-N    		 c1cc(ccc1C=O)C(=O)NCC2CCOCC2; O=Cc1ccc(c
    c1)C(=O)NCC2CCOCC2    		 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide
    40130
    V3O
    CHEMBL548080
    ZINC000000861830    		 2 C15 H13 Cl N4 O S2 InChI=1S/C15H13ClN4OS2/c1
    -8-13(23-15(17-8)18-9(2)2
    1)12-7-22-14(20-12)19-11-
    5-3-10(16)4-6-11/h3-7H,1-
    2H3,(H,19,20)(H,17,18,21);
    XDADMRNUKRNNLA-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccc(cc3)C
    l; CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc
    2)n1; CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl
    )cc3)n2    		 N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide
    40131
    V3P    		 1 C12 H15 I O4 S2 InChI=1S/C12H15IO4S2/c13-
    6-1-3-7(4-2-6)19-12-10(16
    )9(15)11(18)8(5-14)17-12/
    h1-4,8-12,14-16,18H,5H2/t
    8-,9-,10-,11-,12+/m1/s1;
    VVMIJZYWEDEWJA-OOCWMUITSA-N    		 c1cc(ccc1SC2C(C(C(C(O2)CO)S)O)O)I; OC[CH
    ]1O[CH](Sc2ccc(I)cc2)[CH](O)[CH](O)[CH]1
    S; c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([
    C@H](O2)CO)S)O)O)I; OC[C@H]1O[C@@H](Sc2c
    cc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1S; C1(C
    (CO)OC(C(C1O)O)Sc2ccc(cc2)I)S    		 4-iodophenyl 1,4-dithio-beta-D-glucopyranoside
    40132
    V3Q    		 1 C16 H15 N O3 InChI=1S/C16H15NO3/c1-20-
    15-4-2-3-13(9-15)10-17-16
    (19)14-7-5-12(11-18)6-8-1
    4/h2-9,11H,10H2,1H3,(H,17
    ,19);
    BUXCRYYBSCLNTF-UHFFFAOYSA-N    		 COc1cccc(CNC(=O)c2ccc(C=O)cc2)c1; COc1cc
    cc(c1)CNC(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide
    40133
    V3R
    ZINC000057218699    		 1 C10 H13 F2 N InChI=1S/C10H13F2N/c1-7(1
    3)2-3-8-4-5-9(11)10(12)6-
    8/h4-7H,2-3,13H2,1H3/t7-/
    m0/s1;
    TVJUZDQYBVCQIX-ZETCQYMHSA-N    		 C[C@@H](CCc1ccc(c(c1)F)F)N; C[C@H](N)CCc
    1ccc(F)c(F)c1; CC(CCc1ccc(c(c1)F)F)N; C[
    CH](N)CCc1ccc(F)c(F)c1; Fc1ccc(CCC(C)N)c
    c1F    		 (2S)-4-(3,4-difluorophenyl)butan-2-amine
    40134
    V3S    		 2 C16 H21 N5 O2 InChI=1S/C16H21N5O2/c1-11
    (2)21-10-17-20-15(21)12-6
    -5-8-14(18-12)19-16(22)13
    -7-3-4-9-23-13/h5-6,8,10-
    11,13H,3-4,7,9H2,1-2H3,(H
    ,18,19,22)/t13-/m1/s1;
    ZKCUEAJARGYWOA-CYBMUJFWSA-N    		 CC(C)n1cnnc1c2cccc(NC(=O)[CH]3CCCCO3)n2;
    CC(C)n1cnnc1c2cccc(NC(=O)[C@H]3CCCCO3)n
    2; c3n(c(c2cccc(NC(=O)C1CCCCO1)n2)nn3)C(
    C)C; CC(C)n1cnnc1c2cccc(n2)NC(=O)C3CCCCO
    3; CC(C)n1cnnc1c2cccc(n2)NC(=O)[C@H]3CCC
    CO3    		 (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide
    40135
    V3T    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-16
    -7-6-14-12(16)8-15-13(18)
    11-4-2-10(9-17)3-5-11/h2-
    7,9H,8H2,1H3,(H,15,18);
    NFZAMDZEFTZCEP-UHFFFAOYSA-N    		 Cn1ccnc1CNC(=O)c2ccc(C=O)cc2; Cn1ccnc1CN
    C(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide
    40136
    V3U
    ZINC000255187404    		 2 C8 H10 Br N O2 InChI=1S/C8H10BrNO2/c1-12
    -5-4-10-3-2-7(9)6-8(10)11
    /h2-3,6H,4-5H2,1H3;
    DIGIWFMOFFHOCA-UHFFFAOYSA-N    		 COCCN1C=CC(=CC1=O)Br 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one
    40137
    V3V
    CHEMBL5092284    		 3 C25 H18 Cl F N6 O4 InChI=1S/C25H18ClFN6O4/c1
    -12-20(22(34)31-19-10-13(
    23(35)36)8-9-28-19)21(15-
    4-2-3-5-16(15)26)32-24(29
    -12)33-25-30-17-7-6-14(27
    )11-18(17)37-25/h2-11,21H
    ,1H3,(H,35,36)(H,28,31,34
    )(H2,29,30,32,33)/t21-/m0
    /s1;
    MNTJOCWGZZCRNY-NRFANRHFSA-N    		 CC1=C(C(N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc
    4Cl)C(=O)Nc5cc(ccn5)C(=O)O; CC1=C([C@@H]
    (N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=
    O)Nc5cc(ccn5)C(=O)O; O=C(O)c5ccnc(NC(C3=
    C(NC(Nc2nc1c(cc(F)cc1)o2)=NC3c4ccccc4Cl)
    C)=O)c5; CC1=C([CH](N=C(N1)Nc2oc3cc(F)cc
    c3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O;
    CC1=C([C@@H](N=C(N1)Nc2oc3cc(F)ccc3n2)c4
    ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O    		 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid
    40138
    V3W    		 1 C14 H17 N O3 InChI=1S/C14H17NO3/c1-18-
    13-6-8-15(9-7-13)14(17)12
    -4-2-11(10-16)3-5-12/h2-5
    ,10,13H,6-9H2,1H3;
    ZOMLYGRJHVNCLW-UHFFFAOYSA-N    		 COC1CCN(CC1)C(=O)c2ccc(cc2)C=O; COC1CCN(
    CC1)C(=O)c2ccc(C=O)cc2    		 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde
    40139
    V3X    		 1 C16 H21 F N2 O2 S InChI=1S/C16H21FN2O2S/c1-
    9(2)15(22)16(21)19-11(8-2
    0)6-10-7-18-13-5-3-4-12(1
    7)14(10)13/h3-5,7,9,11,15
    ,18,20,22H,6,8H2,1-2H3,(H
    ,19,21)/t11-,15-/m0/s1;
    KKPTZRIROSBPNX-NHYWBVRUSA-N    		 CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc
    (F)c12; CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH
    ]c2c1c(ccc2)F)CO)S; CC(C)[C@H](S)C(=O)N[
    C@H](CO)Cc1c[nH]c2cccc(F)c12; CC(C)C(C(=
    O)NC(Cc1c[nH]c2c1c(ccc2)F)CO)S    		 (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide
    40140
    V3Z    		 1 C10 H11 N O6 S InChI=1S/C10H11NO6S/c1-7(
    2)18(15,16)17-10-5-8(6-12
    )3-4-9(10)11(13)14/h3-7H,
    1-2H3;
    UGQZFYHKPPGOSW-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)Oc1cc(ccc1[N+](=O)[O-])C=O
    ; CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-
    ])=O    		 (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
    40141
    V40    		 1 C12 H24 N2 O InChI=1S/C12H24N2O/c13-8-
    10-4-1-2-5-11(10)9-14-7-3
    -6-12(14)15/h10-12,15H,1-
    9,13H2/t10-,11-,12-/m0/s1;
    ITLMVPHXKPDLDM-SRVKXCTJSA-N    		 NCC1CCCCC1CN1CCCC1O; C1CC[C@H]([C@@H](C1
    )CN)CN2CCC[C@@H]2O; C1CCC(C(C1)CN)CN2CCC
    C2O; NC[CH]1CCCC[CH]1CN2CCC[CH]2O; NC[C@
    @H]1CCCC[C@H]1CN2CCC[C@@H]2O    		 (2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol
    40142
    V41
    ZINC000100061983    		 2 C9 H11 N5 O InChI=1S/C9H11N5O/c10-8(1
    1)7(9(12)15)14-13-6-4-2-1
    -3-5-6/h1-5,7H,(H3,10,11)
    (H2,12,15)/b14-13+/t7-/m1
    /s1;
    IWQCRGGEGLIWHV-KJZWZZJGSA-N    		 NC(=N)[CH](N=Nc1ccccc1)C(N)=O; N(=N/C(C(
    N)=O)/C(N)=N)\c1ccccc1; c1ccc(cc1)N=NC(C
    (=N)N)C(=O)N; [H]/N=C(/[C@H](C(=O)N)/N=N
    /c1ccccc1)\N; NC(=N)[C@@H](N=Nc1ccccc1)C
    (N)=O    		 (2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
    40143
    V42    		 1 C11 H9 N3 O6 S InChI=1S/C11H9N3O6S/c1-13
    -6-9(5-12-13)21(18,19)20-
    11-4-8(7-15)2-3-10(11)14(
    16)17/h2-7H,1H3;
    JESWSUCVLBKAPT-UHFFFAOYSA-N    		 Cn1cc(cn1)S(=O)(=O)Oc2cc(ccc2[N+](=O)[O-
    ])C=O; Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)cc
    c2[N+]([O-])=O    		 (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate
    40144
    V44    		 0 C13 H19 N5 O2 S InChI=1S/C13H19N5O2S/c1-1
    7-5-3-15-11(17)9(12-16-4-
    6-18(12)2)7-21-8-10(14)13
    (19)20/h3-6,9-10H,7-8,14H
    2,1-2H3,(H,19,20)/t10-/m0
    /s1;
    JSRXQYXKAMXSOP-JTQLQIEISA-N    		 Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C; Cn1
    ccnc1C(CSCC(C(=O)O)N)c2nccn2C; Cn1ccnc1C
    (CSC[C@@H](C(=O)O)N)c2nccn2C; C(=O)(C(N)
    CSCC(c1nccn1C)c2n(ccn2)C)O; Cn1ccnc1C(CS
    C[C@H](N)C(O)=O)c2nccn2C    		 S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
    40145
    V45
    CHEMBL4173836    		 2 C23 H30 Cl N3 O5 InChI=1S/C23H30ClN3O5/c1-
    14(2)8-20(22(30)26-18(13-
    28)11-16-6-7-25-21(16)29)
    27-12-19(32-23(27)31)10-1
    5-4-3-5-17(24)9-15/h3-5,9
    ,13-14,16,18-20H,6-8,10-1
    2H2,1-2H3,(H,25,29)(H,26,
    30)/t16-,18-,19?,20-/m0/s
    1;
    HPMLVVHQNDVVJA-ZXBFEJPJSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)N2CC(OC2=
    O)Cc3cccc(c3)Cl; CC(C)C[C@@H](C(=O)N[C@@
    H](C[C@@H]1CCNC1=O)C=O)N2CC(OC2=O)Cc3ccc
    c(c3)Cl; CC(C)C[C@H](N1C[C@H](Cc2cccc(Cl
    )c2)OC1=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C
    =O; CC(C)C[CH](N1C[CH](Cc2cccc(Cl)c2)OC1
    =O)C(=O)N[CH](C[CH]3CCNC3=O)C=O; C1(CN(C
    (O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)C
    c3cccc(c3)Cl    		 (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
    40146
    V46    		 1 C21 H30 Cl N3 O8 S InChI=1S/C21H30ClN3O8S/c1
    -12(2)8-16(25-21(29)33-11
    -13-4-3-5-15(22)9-13)19(2
    7)24-17(20(28)34(30,31)32
    )10-14-6-7-23-18(14)26/h3
    -5,9,12,14,16-17,20,28H,6
    -8,10-11H2,1-2H3,(H,23,26
    )(H,24,27)(H,25,29)(H,30,
    31,32)/t14-,16-,17-,20-/m
    0/s1;
    YPCVDTHFTGPBJP-VERUCKTNSA-N    		 CC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O
    )=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O
    )(=O)O)NC(=O)OCc2cccc(c2)Cl; CC(C)C[C@@H
    ](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S
    (=O)(=O)O)NC(=O)OCc2cccc(c2)Cl; CC(C)CC(
    NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)
    C(O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OCc1ccc
    c(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)
    [S](O)(=O)=O    		 (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40147
    V47
    ZINC000087528839    		 2 C19 H19 N5 O6 InChI=1S/C19H19N5O6/c20-1
    6-13-17(22-7-21-16)24(8-2
    3-13)18-15(27)14(26)12(30
    -18)5-4-11(25)9-2-1-3-10(
    6-9)19(28)29/h1-3,6-8,12,
    14-15,18,26-27H,4-5H2,(H,
    28,29)(H2,20,21,22)/t12-,
    14-,15-,18-/m1/s1;
    JSTYUEOJPRFLHR-SCFUHWHPSA-N    		 c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; OC2C(C
    CC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4nc
    nc3N; c1cc(cc(c1)C(=O)O)C(=O)CCC2C(C(C(O
    2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CCC(=O)c4cccc(c4)C(O)=O)[CH](O)
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CC
    C(=O)c4cccc(c4)C(O)=O)[C@@H](O)[C@H]3O    		 9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine;
    Aminofutalosine
    40148
    V48    		 2 C16 H13 N O6 InChI=1S/C16H13NO6/c1-22-
    13-4-2-3-11(7-13)9-16(19)
    23-15-8-12(10-18)5-6-14(1
    5)17(20)21/h2-8,10H,9H2,1
    H3;
    MGGKYUHZRNHYQB-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=O)Oc2cc(ccc2[N+](=O)[O-]
    )C=O; COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+](
    [O-])=O)c1    		 (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate
    40149
    V49
    CHEMBL2333411
    ZINC000095590342    		 1 C13 H6 F4 N2 O2 S3 InChI=1S/C13H6F4N2O2S3/c1
    4-7-9(16)12(24(18,20)21)1
    0(17)8(15)11(7)23-13-19-5
    -3-1-2-4-6(5)22-13/h1-4H,
    (H2,18,20,21);
    YVWIZEXTHJMGAV-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c
    (F)c1F; c1ccc2c(c1)nc(s2)Sc3c(c(c(c(c3F)
    F)S(=O)(=O)N)F)F    		 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
    40150
    V4A    		 0 C22 H16 N8 Pt InChI=1S/2C11H8N4.Pt/c2*1
    -3-7-12-9(5-1)11-14-13-10
    -6-2-4-8-15(10)11;/h2*1-8
    H;/q;;+2;
    RJNZXUGUJQBFMV-UHFFFAOYSA-N    		 [Pt++].c1ccc(nc1)c2nnc3ccccn23.c4ccc(nc4
    )c5nnc6ccccn56; c3cccc4c2n1c(cccc1)nn2[P
    t+2]6(n34)n8c(c5ccccn56)n7c(cccc7)n8; C1
    =CC2=[N](C=C1)[Pt+2]3([N]4=C(C=CC=C4)C5=
    [N]3N=C6N5C=CC=C6)[N]7=C2N8C=CC=CC8=N7    		 Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
    40151
    V4B    		 1 C15 H9 F3 N2 O5 InChI=1S/C15H9F3N2O5/c1-8
    -10(3-5-13(19-8)15(16,17)
    18)14(22)25-12-6-9(7-21)2
    -4-11(12)20(23)24/h2-7H,1
    H3;
    IZDCFUQZXAMRMC-UHFFFAOYSA-N    		 Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=
    O)C(F)(F)F; Cc1c(ccc(n1)C(F)(F)F)C(=O)Oc
    2cc(ccc2[N+](=O)[O-])C=O    		 [5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
    40152
    V4C
    ZINC000058931664    		 1 C11 H19 N3 O2 S InChI=1S/C11H19N3O2S/c1-9
    (2)7-14(10-4-5-10)17(15,1
    6)11-6-12-13(3)8-11/h6,8-
    10H,4-5,7H2,1-3H3;
    SHLCNMOAEZIUIG-UHFFFAOYSA-N    		 CC(C)CN(C1CC1)[S](=O)(=O)c2cnn(C)c2; CC(
    C)CN(C1CC1)S(=O)(=O)c2cnn(c2)C; O=S(=O)(
    c1cn(C)nc1)N(CC(C)C)C1CC1    		 N-cyclopropyl-1-methyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide
    40153
    V4D    		 1 C17 H15 N7 O3 S InChI=1S/C17H15N7O3S/c18-
    15-22-16(21-11-1-4-13(5-2
    -11)28(19,25)26)24-17(23-
    15)27-12-3-6-14-10(9-12)7
    -8-20-14/h1-9,20H,(H2,19,
    25,26)(H3,18,21,22,23,24);
    NLUNRZKTOSCDJH-UHFFFAOYSA-N    		 c4c(S(N)(=O)=O)ccc(Nc1nc(N)nc(n1)Oc2cc3c
    (cc2)ncc3)c4; c1cc(ccc1Nc2nc(nc(n2)Oc3cc
    c4c(c3)cc[nH]4)N)S(=O)(=O)N; Nc1nc(Nc2cc
    c(cc2)[S](N)(=O)=O)nc(Oc3ccc4[nH]ccc4c3)
    n1    		 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
    40154
    V4E
    CHEMBL3307173
    ZINC000008218065    		 2 C12 H20 N4 O10 P3 S InChI=1S/C12H19N4O10P3S/c
    1-8-11(30-7-16(8)6-10-5-1
    4-9(2)15-12(10)13)3-4-24-
    28(20,21)26-29(22,23)25-2
    7(17,18)19/h5,7H,3-4,6H2,
    1-2H3,(H5-,13,14,15,17,18
    ,19,20,21,22,23)/p+1;
    IWLROWZYZPNOFC-UHFFFAOYSA-O    		 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(
    =O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2csc(CCO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)
    n1    		 Thiamine Triphosphate
    40155
    V4F    		 0 C12 H13 N2 O6 P InChI=1S/C12H13N2O6P/c13-
    5-7-2-1-3-8-10(20-6-21(17
    ,18)19)4-9(12(15)16)14-11
    (7)8/h1-4H,5-6,13H2,(H,15
    ,16)(H2,17,18,19);
    OQLWCJHMUOMQIW-UHFFFAOYSA-N    		 c1cc(c2c(c1)c(cc(n2)C(=O)O)OCP(=O)(O)O)C
    N; NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)
    =O    		 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid
    40156
    V4H    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c15-9-
    10-3-5-11(6-4-10)13(17)14
    -7-1-2-12(16)8-14/h3-6,9,
    12,16H,1-2,7-8H2/t12-/m1/
    s1;
    PPFSSDOIHGGARW-GFCCVEGCSA-N    		 c1cc(ccc1C=O)C(=O)N2CCCC(C2)O; O[C@@H]1C
    CCN(C1)C(=O)c2ccc(C=O)cc2; O[CH]1CCCN(C1
    )C(=O)c2ccc(C=O)cc2; c1cc(ccc1C=O)C(=O)N
    2CCC[C@H](C2)O    		 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde
    40157
    V4I    		 4 C19 H19 N7 O3 S InChI=1S/C19H19N7O3S/c27-
    16(10-12-3-1-4-13(9-12)17
    (28)29)22-19-25-24-18(30-
    19)21-14-6-8-26(11-14)15-
    5-2-7-20-23-15/h1-5,7,9,1
    4H,6,8,10-11H2,(H,21,24)(
    H,28,29)(H,22,25,27)/t14-
    /m1/s1;
    HMCXTWYQJBJKRJ-CQSZACIVSA-N    		 OC(=O)c1cccc(CC(=O)Nc2sc(N[CH]3CCN(C3)c4
    cccnn4)nn2)c1; OC(=O)c1cccc(CC(=O)Nc2sc(
    N[C@@H]3CCN(C3)c4cccnn4)nn2)c1; c1cc(cc(
    c1)C(=O)O)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4cc
    cnn4; c1cc(cc(c1)C(=O)O)CC(=O)Nc2nnc(s2)
    N[C@@H]3CCN(C3)c4cccnn4    		 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
    40158
    V4J    		 0 C18 H32 N2 O5 S InChI=1S/C18H32N2O5S/c1-2
    -13(21)6-5-9-24-10-11-25-
    16(22)8-4-3-7-15-17-14(12
    -26-15)19-18(23)20-17/h13
    -15,17,21H,2-12H2,1H3,(H2
    ,19,20,23)/t13-,14+,15+,1
    7+/m1/s1;
    XPLYDBRQTYFSEO-AESZEHBQSA-N    		 C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)
    =O; CCC(CCCOCCOC(=O)CCCCC1C2C(CS1)NC(=O)
    N2)O; CC[CH](O)CCCOCCOC(=O)CCCC[CH]1SC[C
    H]2NC(=O)N[CH]12; CC[C@@H](O)CCCOCCOC(=O
    )CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; CC[
    C@H](CCCOCCOC(=O)CCCC[C@H]1[C@@H]2[C@H](
    CS1)NC(=O)N2)O    		 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
    40159
    V4K    		 1 C15 H19 N O3 InChI=1S/C15H19NO3/c17-10
    -7-12-5-8-16(9-6-12)15(19
    )14-3-1-13(11-18)2-4-14/h
    1-4,11-12,17H,5-10H2;
    MIXQWHDMSUKIOP-UHFFFAOYSA-N    		 OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2; c1cc(cc
    c1C=O)C(=O)N2CCC(CC2)CCO    		 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde
    40160
    V4L
    ZINC000075861725    		 1 C14 H22 N2 O InChI=1S/C14H22N2O/c1-11-
    5-7-12(8-6-11)14(2,3)10-1
    6(4)9-13(15)17/h5-8H,9-10
    H2,1-4H3,(H2,15,17);
    JDMIDNSLBBTABU-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(C)(C)CN(C)CC(=O)N; NC(=O)CN
    (C)CC(C)(C)c1ccc(C)cc1; CN(CC(N)=O)CC(C)
    (C)c1ccc(C)cc1    		 N~2~-methyl-N~2~-[2-methyl-2-(4-methylphenyl)propyl]glycinamide
    40161
    V4M    		 4 C22 H18 Cl F2 N3 O4 InChI=1S/C22H18ClF2N3O4/c
    23-15-4-2-14(3-5-15)22(24
    ,25)21(32)26-10-12-1-6-16
    -13(9-12)11-28(20(16)31)1
    7-7-8-18(29)27-19(17)30/h
    1-6,9,17H,7-8,10-11H2,(H,
    26,32)(H,27,29,30)/t17-/m
    0/s1;
    PWBHUSLMHZLGRN-KRWDZBQOSA-N    		 FC(F)(C(=O)NCc1ccc2c(CN([CH]3CCC(=O)NC3=
    O)C2=O)c1)c4ccc(Cl)cc4; c1cc(ccc1C(C(=O)
    NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O)(F)F
    )Cl; c2cc4C(N(C1CCC(NC1=O)=O)Cc4cc2CNC(C
    (F)(F)c3ccc(cc3)Cl)=O)=O; c1cc(ccc1C(C(=
    O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=
    O)(F)F)Cl; FC(F)(C(=O)NCc1ccc2c(CN([C@H]
    3CCC(=O)NC3=O)C2=O)c1)c4ccc(Cl)cc4    		 2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide
    40162
    V4N    		 1 C14 H8 Cl N O5 InChI=1S/C14H8ClNO5/c15-1
    1-3-1-2-10(7-11)14(18)21-
    13-6-9(8-17)4-5-12(13)16(
    19)20/h1-8H;
    IWVMASWCELCYEY-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)Oc2cc(ccc2[N+](=O)[O-
    ])C=O; [O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2
    cccc(Cl)c2    		 (5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate
    40163
    V4O
    DB02147    		 5 O12 V4 InChI=1S/12O.4V/q;;;;;;;;
    4*-1;;;;;
    ACTPEXQBEHJTBO-UHFFFAOYSA-N    		 [O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O
    1)[O-])[O-])[O-]; [O-][V]1(=O)O[V]([O-])
    (=O)O[V]([O-])(=O)O[V]([O-])(=O)O1    		 CYCLO-TETRAMETAVANADATE
    40164
    V4Q
    CHEMBL5090849    		 2 C28 H24 F N7 O2 InChI=1S/C28H24FN7O2/c1-2
    -38-19-10-11-23(32-16-19)
    27-35-34-26(36(27)24-9-4-
    3-7-21(24)29)17-14-18(15-
    17)33-28(37)20-6-5-8-22-2
    5(20)31-13-12-30-22/h3-13
    ,16-18H,2,14-15H2,1H3,(H,
    33,37)/t17-,18-;
    ARCOJIXZDJYBCH-IYARVYRRSA-N    		 CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c
    4cccc5nccnc45)n2c6ccccc6F; CCOc1ccc(nc1)
    c2nnc([C@@H]3C[C@H](C3)NC(=O)c4cccc5nccn
    c45)n2c6ccccc6F; CCOc1ccc(nc1)c2nnc(n2c3
    ccccc3F)C4CC(C4)NC(=O)c5cccc6c5nccn6    		 N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide;
    146282356
    40165
    V4R    		 1 C15 H20 O2 InChI=1S/C15H20O2/c1-10-8
    -11-6-4-5-7-15(2,3)13(11)
    9-12(10)14(16)17/h8-9H,4-
    7H2,1-3H3,(H,16,17);
    OKYQUEUSNCCTIQ-UHFFFAOYSA-N    		 O=C(O)c1cc2c(CCCCC2(C)C)cc1C; Cc1cc2c(cc
    1C(=O)O)C(CCCC2)(C)C; Cc1cc2CCCCC(C)(C)c
    2cc1C(O)=O    		 3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid
    40166
    V4T
    CHEMBL5183988    		 2 C24 H21 Cl F2 N4 O3 InChI=1S/C24H21ClF2N4O3/c
    1-3-16(33)30-10-13-7-8-34
    -23-19-22(28-11-29-24(19)
    31(13)9-12(30)2)21(27)18(
    20(23)25)17-14(26)5-4-6-1
    5(17)32/h3-6,11-13,32H,1,
    7-10H2,2H3/t12-,13+/m1/s1;
    KYVBBJIEKCCZTM-OLZOCXBDSA-N    		 CC1CN2c3c4c(c(c(c(c4OCCC2CN1C(=O)C=C)Cl)
    c5c(cccc5F)O)F)ncn3; C[CH]1CN2[CH](CCOc3
    c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(
    =O)C=C; C[C@@H]1CN2c3c4c(c(c(c(c4OCC[C@H
    ]2CN1C(=O)C=C)Cl)c5c(cccc5F)O)F)ncn3; C[
    C@@H]1CN2[C@@H](CCOc3c(Cl)c(c(F)c4ncnc2c
    34)c5c(O)cccc5F)CN1C(=O)C=C    		 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2;
    146250992
    40167
    V4V    		 1 C23 H22 N4 O InChI=1S/C23H22N4O/c24-23
    -10-9-19-8-7-18(13-22(19)
    27-23)16-28-21-6-3-4-17(1
    2-21)14-25-15-20-5-1-2-11
    -26-20/h1-13,25H,14-16H2,
    (H2,24,27);
    MZJVFMHLRQGSTA-UHFFFAOYSA-N    		 c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn
    3)n4; c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc
    (nc4c3)N; Nc1ccc2ccc(COc3cccc(CNCc4ccccn
    4)c3)cc2n1    		 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    40168
    V4W    		 1 C6 H8 O6 InChI=1S/C6H8O6/c7-2-5(10
    )3(8)1-4(9)6(11)12/h2-3,5
    ,8,10H,1H2,(H,11,12)/t3-,
    5+/m0/s1;
    IMUGYKFHMJLTOU-WVZVXSGGSA-N    		 O[CH](CC(=O)C(O)=O)[CH](O)C=O; C([C@@H](
    [C@@H](C=O)O)O)C(=O)C(=O)O; C(C(C(C=O)O)
    O)C(=O)C(=O)O; O[C@@H](CC(=O)C(O)=O)[C@H
    ](O)C=O    		 4-deoxy-L-erythro-hex-5-ulosuronic acid;
    (4S,5S)-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid;
    (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoic acid;
    4-deoxy-L-erythro-5-hexoseulose uronic acid;
    440352
    40169
    V4X
    ZINC000000090920    		 1 C7 H10 N2 O S InChI=1S/C7H10N2OS/c8-2-1
    -7(10)9-3-5-11-6-4-9/h1,3
    -6H2;
    ZRIDVVUGSOESLV-UHFFFAOYSA-N    		 O=C(CC#N)N1CCSCC1; C1CSCCN1C(=O)CC#N 3-oxo-3-(thiomorpholin-4-yl)propanenitrile
    40170
    V4Y    		 1 C25 H27 N5 O InChI=1S/C25H27N5O/c26-24
    -8-2-5-21(29-24)6-3-13-28
    -16-18-4-1-7-22(14-18)31-
    17-19-9-10-20-11-12-25(27
    )30-23(20)15-19/h1-2,4-5,
    7-12,14-15,28H,3,6,13,16-
    17H2,(H2,26,29)(H2,27,30);
    YWEAUSOYABUBID-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCc4cc
    cc(n4)N; Nc1cccc(CCCNCc2cccc(OCc3ccc4ccc
    (N)nc4c3)c2)n1; c1(nc(ccc1)CCCNCc2cc(ccc
    2)OCc3cc4c(cc3)ccc(N)n4)N    		 7-{[3-({[3-(6-aminopyridin-2-yl)propyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    40171
    V4Z
    CHEMBL457614
    ZINC000035077985    		 3 C17 H19 Cl F N7 O InChI=1S/C17H19ClFN7O/c1-
    9(2)27-15-6-14(25-26-15)2
    3-16-12(18)8-21-17(24-16)
    22-10(3)13-5-4-11(19)7-20
    -13/h4-10H,1-3H3,(H3,21,2
    2,23,24,25,26)/t10-/m0/s1;
    LBVKEEFIPBQIMD-JTQLQIEISA-N    		 CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc(
    F)cn3)ncc2Cl; CC(C)Oc1cc([nH]n1)Nc2nc(N[
    CH](C)c3ccc(F)cn3)ncc2Cl; Fc1ccc(nc1)C(N
    c2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C; CC(C)O
    c1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ccc(cn3)F
    )Cl; C[C@@H](c1ccc(cn1)F)Nc2ncc(c(n2)Nc3
    cc(n[nH]3)OC(C)C)Cl    		 5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
    40172
    V50
    CHEMBL2333410
    ZINC000095587440    		 9 C12 H9 F4 N3 O2 S2 InChI=1S/C12H9F4N3O2S2/c1
    -4-3-5(2)19-12(18-4)22-10
    -6(13)8(15)11(23(17,20)21
    )9(16)7(10)14/h3H,1-2H3,(
    H2,17,20,21);
    PKQIZTGHFBCYEN-UHFFFAOYSA-N    		 Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)
    F)F)C; Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[
    S](N)(=O)=O)n1; O=S(=O)(N)c2c(F)c(F)c(Sc
    1nc(cc(n1)C)C)c(F)c2F    		 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
    40173
    V51    		 1 C16 H18 F4 N2 O2 S InChI=1S/C16H18F4N2O2S/c1
    7-10-12(19)15(25(21,23)24
    )13(20)11(18)14(10)22-16-
    4-7-1-8(5-16)3-9(2-7)6-16
    /h7-9,22H,1-6H2,(H2,21,23
    ,24)/t7-,8+,9-,16-;
    JWHCFABOVLDALW-IGOHWLOGSA-N    		 C1C2CC3CC1CC(C2)(C3)Nc4c(c(c(c(c4F)F)S(=
    O)(=O)N)F)F; N[S](=O)(=O)c1c(F)c(F)c(NC2
    3CC4CC(CC(C4)C2)C3)c(F)c1F    		 4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
    40174
    V52    		 2 C24 H23 Cl N6 O2 InChI=1S/C24H23ClN6O2/c1-
    3-19(32)30-6-7-31-14(10-3
    0)11-33-23-21-18(26-12-27
    -24(21)31)8-15(22(23)25)2
    0-13(2)4-5-17-16(20)9-28-
    29-17/h4-5,8-9,12,14H,3,6
    -7,10-11H2,1-2H3,(H,28,29
    )/t14-/m0/s1;
    PWTZCWDPTMAUQB-AWEZNQCLSA-N    		 CCC(=O)N1CCN2c3c4c(cc(c(c4OC[C@@H]2C1)Cl
    )c5c(ccc6c5c[nH]n6)C)ncn3; CCC(=O)N1CCN2
    c3c4c(cc(c(c4OCC2C1)Cl)c5c(ccc6c5c[nH]n6
    )C)ncn3; CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc
    4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1; CCC(=O
    )N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c(
    C)ccc6n[nH]cc56)C1    		 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
    40175
    V53    		 0 C11 H11 N2 O6 P InChI=1S/C11H11N2O6P/c12-
    7-3-1-2-6-9(19-5-20(16,17
    )18)4-8(11(14)15)13-10(6)
    7/h1-4H,5,12H2,(H,14,15)(
    H2,16,17,18);
    WEQDULVFGDEUJR-UHFFFAOYSA-N    		 Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O;
    c1cc2c(cc(nc2c(c1)N)C(=O)O)OCP(=O)(O)O    		 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid
    40176
    V54    		 3 C23 H23 N5 O InChI=1S/C23H23N5O/c24-22
    -6-2-4-19(27-22)14-26-13-
    16-3-1-5-20(11-16)29-15-1
    7-7-8-18-9-10-23(25)28-21
    (18)12-17/h1-12,26H,13-15
    H2,(H2,24,27)(H2,25,28);
    NZFRFODKYHOBEA-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCc4cccc
    (n4)N; Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)n
    c4c3)c2)n1; c1(nc(ccc1)CNCc2cc(ccc2)OCc3
    cc4c(cc3)ccc(N)n4)N    		 7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    40177
    V55
    CHEMBL13883
    ZINC000002567933    		 29 C8 H8 O3 InChI=1S/C8H8O3/c1-11-8-4
    -6(5-9)2-3-7(8)10/h2-5,10
    H,1H3;
    MWOOGOJBHIARFG-UHFFFAOYSA-N    		 COc1cc(C=O)ccc1O; COc1cc(ccc1O)C=O; O=Cc
    1cc(OC)c(O)cc1    		 4-hydroxy-3-methoxybenzaldehyde;
    p-vanillin
    40178
    V56
    ZINC000584905709    		 1 C24 H36 Cl N3 O5 InChI=1S/C24H36ClN3O5/c1-
    16(2)13-20-23(31)27-19(15
    -29)10-11-22(30)26-12-5-3
    -4-9-21(33-24(32)28-20)17
    -7-6-8-18(25)14-17/h6-8,1
    4,16,19-21,29H,3-5,9-13,1
    5H2,1-2H3,(H,26,30)(H,27,
    31)(H,28,32)/t19-,20-,21-
    /m0/s1;
    QEKFPTDBWSLGJK-ACRUOGEOSA-N    		 CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCCC[C
    @H](OC(=O)N1)c2cccc(c2)Cl)CO; CC(C)CC1C(
    =O)NC(CCC(=O)NCCCCCC(OC(=O)N1)c2cccc(c2)
    Cl)CO; CC(C)C[CH]1NC(=O)O[CH](CCCCCNC(=O
    )CC[CH](CO)NC1=O)c2cccc(Cl)c2; O=C1OC(CC
    CCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(c
    cc2)Cl; CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCC
    NC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2    		 (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
    40179
    V57    		 1 C24 H24 N4 O InChI=1S/C24H24N4O/c25-24
    -10-9-20-8-7-19(15-23(20)
    28-24)17-29-22-6-3-4-18(1
    4-22)16-26-13-11-21-5-1-2
    -12-27-21/h1-10,12,14-15,
    26H,11,13,16-17H2,(H2,25,
    28);
    VWEIPCRIPQWNJS-UHFFFAOYSA-N    		 Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n
    1; c1(nc4c(cc1)ccc(COc3cccc(CNCCc2ccccn2
    )c3)c4)N; c1ccnc(c1)CCNCc2cccc(c2)OCc3cc
    c4ccc(nc4c3)N    		 7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    40180
    V58
    CHEMBL5270693    		 2 C33 H34 N6 O3 InChI=1S/C33H34N6O3/c1-38
    (2)22-15-17-39(18-16-22)2
    3-13-14-29(30(19-23)41-3)
    36-33-35-21-27(32(40)42-2
    4-9-5-4-6-10-24)31(37-33)
    26-20-34-28-12-8-7-11-25(
    26)28/h4-14,19-22,34H,15-
    18H2,1-3H3,(H,35,36,37);
    PTQTXSUYGYJJKM-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4
    c[nH]c5ccccc45)N6CCC(CC6)N(C)C; CN(C)C1C
    CN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)c4c[nH]
    c5c4cccc5)C(=O)Oc6ccccc6    		 phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
    40181
    V59    		 4 C24 H23 N7 O2 S InChI=1S/C24H23N7O2S/c32-
    22(15-17-6-4-9-20(14-17)3
    3-19-7-2-1-3-8-19)27-24-3
    0-29-23(34-24)26-18-11-13
    -31(16-18)21-10-5-12-25-2
    8-21/h1-10,12,14,18H,11,1
    3,15-16H2,(H,26,29)(H,27,
    30,32)/t18-/m1/s1;
    JOKJBMFEUFULOX-GOSISDBHSA-N    		 c1ccc(cc1)Oc2cccc(c2)CC(=O)Nc3nnc(s3)NC4
    CCN(C4)c5cccnn5; c1ccc(cc1)Oc2cccc(c2)CC
    (=O)Nc3nnc(s3)N[C@@H]4CCN(C4)c5cccnn5; O
    =C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[CH]4CCN(
    C4)c5cccnn5)nn3; O=C(Cc1cccc(Oc2ccccc2)c
    1)Nc3sc(N[C@@H]4CCN(C4)c5cccnn5)nn3    		 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
    40182
    V5A    		 2 C10 H13 N5 O6 V InChI=1S/C10H12N5O4.H2O.O
    .V/c11-8-5-9(13-2-12-8)15
    (3-14-5)10-7(18)6(17)4(1-
    16)19-10;;;/h2-4,6-7,10,1
    7-18H,1H2,(H2,11,12,13);1
    H2;;/q-1;;;+2/p-1/t4-,6-,
    7-,10-;;;/m1.../s1;
    JVJRKVXEYLCGDR-MSQVLRTGSA-M    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[V](=O)O)O)O)N; Nc1ncnc2n(cnc12
    )[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H]
    3O; O=[V](O)OCC3OC(n2cnc1c(ncnc12)N)C(O)
    C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V](
    =O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    O[V](O)=O)[CH](O)[CH]3O    		 adenosine-5'-vanadate
    40183
    V5B
    CHEMBL3219364
    ZINC000008383216    		 1 C H4 O4 S InChI=1S/CH4O4S/c1-5-6(2,
    3)4/h1H3,(H,2,3,4);
    JZMJDSHXVKJFKW-UHFFFAOYSA-N    		 COS(=O)(=O)O; CO[S](O)(=O)=O methyl sulfate
    40184
    V5C
    ZINC000058185940    		 1 C11 H13 N3 O S InChI=1S/C11H13N3OS/c1-9-
    13-10(8-16-9)4-5-11(15)14
    (2)7-3-6-12/h4-5,8H,3,7H2
    ,1-2H3/b5-4+;
    KVNDRCGLFPVTJC-SNAWJCMRSA-N    		 CN(CCC#N)C(=O)\C=C\c1csc(C)n1; CN(CCC#N)
    C(=O)C=Cc1csc(C)n1; Cc1nc(/C=C/C(=O)N(C)
    CCC#N)cs1; Cc1nc(cs1)C=CC(=O)N(C)CCC#N;
    Cc1nc(cs1)/C=C/C(=O)N(C)CCC#N    		 (2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
    40185
    V5D    		 1 C26 H29 N5 O InChI=1S/C26H29N5O/c27-25
    -9-4-7-22(30-25)6-1-2-14-
    29-17-19-5-3-8-23(15-19)3
    2-18-20-10-11-21-12-13-26
    (28)31-24(21)16-20/h3-5,7
    -13,15-16,29H,1-2,6,14,17
    -18H2,(H2,27,30)(H2,28,31
    );
    QYKBESYQSCLLGR-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCCc4c
    ccc(n4)N; Nc1cccc(CCCCNCc2cccc(OCc3ccc4c
    cc(N)nc4c3)c2)n1; c1(N)cccc(n1)CCCCNCc2c
    c(ccc2)OCc4ccc3ccc(nc3c4)N    		 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    40186
    V5E
    CHEMBL5088930    		 2 C20 H24 Br N7 O InChI=1S/C20H24BrN7O/c21-
    18-12-24-20(27-19(18)23-5
    -4-17-11-22-14-25-17)26-1
    6-3-1-2-15(10-16)13-28-6-
    8-29-9-7-28/h1-3,10-12,14
    H,4-9,13H2,(H,22,25)(H2,2
    3,24,26,27);
    IOYFYUOBKSQTFF-UHFFFAOYSA-N    		 Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH
    ]cnc4; c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[n
    H]3)Br)CN4CCOCC4    		 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;
    5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;
    57593528
    40187
    V5F    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c1-6(9(
    11)12)13-8-5-3-2-4-7(8)10
    /h2-6H,10H2,1H3,(H,11,12)
    /t6-/m1/s1;
    XHIKWHMMOQQMRR-ZCFIWIBFSA-N    		 C[C@H](C(=O)O)Oc1ccccc1N; C[CH](Oc1ccccc
    1N)C(O)=O; C[C@@H](Oc1ccccc1N)C(O)=O; CC
    (C(=O)O)Oc1ccccc1N    		 (2R)-2-(2-azanylphenoxy)propanoic acid
    40188
    V5G    		 7 C23 H22 N4 O InChI=1S/C23H22N4O/c24-22
    -6-2-4-19(26-22)11-8-16-3
    -1-5-20(13-16)28-15-17-7-
    9-18-10-12-23(25)27-21(18
    )14-17/h1-7,9-10,12-14H,8
    ,11,15H2,(H2,24,26)(H2,25
    ,27);
    WNELLCJMJQCVPO-UHFFFAOYSA-N    		 Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)
    n1; c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4c
    ccc(n4)N; c1(nc(ccc1)CCc2cccc(c2)OCc3cc4
    c(cc3)ccc(N)n4)N    		 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine
    40189
    V5H    		 4 C45 H85 Br4 O19 P3 InChI=1S/C45H85Br4O19P3/c
    1-3-5-7-9-13-19-25-34(46)
    36(48)27-21-15-11-17-23-2
    9-38(50)63-31-33(65-39(51
    )30-24-18-12-16-22-28-37(
    49)35(47)26-20-14-10-8-6-
    4-2)32-64-71(61,62)68-43-
    40(52)41(53)44(66-69(55,5
    6)57)45(42(43)54)67-70(58
    ,59)60/h33-37,40-45,52-54
    H,3-32H2,1-2H3,(H,61,62)(
    H2,55,56,57)(H2,58,59,60)
    /t33-,34-,35?,36+,37?,40+
    ,41-,42-,43+,44+,45+/m0/s
    1;
    WKAVFMZTECGOII-HZNDQETESA-N    		 CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[C
    H](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](
    O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC
    (=O)CCCCCCCC(Br)C(Br)CCCCCCCC; CCCCCCCC[
    C@@H]([C@@H](CCCCCCCC(=O)OC[C@@H](COP(=O
    )(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([
    C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)C
    CCCCCCC(C(CCCCCCCC)Br)Br)Br)Br; OP(=O)(O
    )OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCC
    CC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(
    Br)CCCCCCCC)C(O)C1OP(=O)(O)O; CCCCCCCCC(
    C(CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C
    1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCC
    CCC(C(CCCCCCCC)Br)Br)Br)Br; CCCCCCCC[C@H
    ](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](CO[P]
    (O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[
    P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC
    (=O)CCCCCCCC(Br)C(Br)CCCCCCCC    		 (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
    40190
    V5I
    ZINC000006071871    		 1 C11 H17 N InChI=1S/C11H17N/c1-9-6-4
    -5-7-10(9)8-11(2,3)12/h4-
    7H,8,12H2,1-3H3;
    HIPCYWMUINHLFM-UHFFFAOYSA-N    		 NC(C)(C)Cc1ccccc1C; Cc1ccccc1CC(C)(C)N 2-methyl-1-(2-methylphenyl)propan-2-amine
    40191
    V5J
    CHEMBL4778419    		 2 C26 H22 F N5 O2 InChI=1S/C26H22FN5O2/c1-1
    5-8-21(27)22(31-24(33)16-
    6-5-7-19(10-16)26(2,3)14-
    28)11-20(15)17-9-18-13-30
    -32(4)25(34)23(18)29-12-1
    7/h5-13H,1-4H3,(H,31,33);
    SXCTZLXYGLXXRY-UHFFFAOYSA-N    		 Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=
    O)c4cccc(c4)C(C)(C)C#N)F; c2(F)c(NC(c1cc
    cc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3
    )C=NN(C4=O)C; CN1N=Cc2cc(cnc2C1=O)c3cc(N
    C(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C    		 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
    40192
    V5K
    ZINC000039057745    		 2 C7 H10 N2 O2 InChI=1S/C7H10N2O2/c1-5(2
    )11-7(10)6-3-4-8-9-6/h3-5
    H,1-2H3,(H,8,9);
    CBQRTLFASQYWAJ-UHFFFAOYSA-N    		 CC(C)OC(=O)c1cc[nH]n1 propan-2-yl 1~{H}-pyrazole-3-carboxylate
    40193
    V5L
    ZINC000000055392    		 1 C8 H8 N4 O InChI=1S/C8H8N4O/c1-13-8-
    4-2-7(3-5-8)12-6-9-10-11-
    12/h2-6H,1H3;
    AIOWTKRICIGKFJ-UHFFFAOYSA-N    		 COc1ccc(cc1)n2cnnn2 1-(4-methoxyphenyl)-1,2,3,4-tetrazole
    40194
    V5M
    CHEMBL4218130    		 1 C19 H18 O6 InChI=1S/C19H18O6/c1-24-1
    6-10-12(4-7-15(16)20)3-6-
    14-9-13(5-8-18(21)22)11-1
    7(25-2)19(14)23/h3-11,20,
    23H,1-2H3,(H,21,22)/b6-3+
    ,8-5+;
    SLIMCXCSQXYCGL-JENUQAQBSA-N    		 COc1cc(ccc1O)C=Cc2cc(cc(c2O)OC)C=CC(=O)O
    ; COc1cc(ccc1O)C=Cc2cc(C=CC(O)=O)cc(OC)c
    2O; COc1cc(ccc1O)/C=C/c2cc(cc(c2O)OC)/C=
    C/C(=O)O; c1(c(cc(cc1)\C=C\c2cc(cc(c2O)O
    C)\C=C\C(=O)O)OC)O; COc1cc(ccc1O)\C=C\c2
    cc(\C=C\C(O)=O)cc(OC)c2O    		 (2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
    40195
    V5N
    ZINC000013283580    		 0 C6 H9 N3 O3 InChI=1S/C6H9N3O3/c7-4(6(
    11)12)5(10)3-1-8-2-9-3/h1
    -2,4-5,10H,7H2,(H,8,9)(H,
    11,12)/t4-,5+/m0/s1;
    KQMBIBBJWXGSEI-CRCLSJGQSA-N    		 c1c([nH]cn1)C(C(C(=O)O)N)O; N[C@@H]([C@H
    ](O)c1[nH]cnc1)C(O)=O; N[CH]([CH](O)c1[n
    H]cnc1)C(O)=O; c1c([nH]cn1)[C@H]([C@@H](
    C(=O)O)N)O    		 (2S,3S)-2-azanyl-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoic acid
    40196
    V5O
    ZINC000012505141    		 1 C13 H13 N O3 InChI=1S/C13H13NO3/c15-12
    -2-1-9-14(12)11-6-3-10(4-
    7-11)5-8-13(16)17/h3-8H,1
    -2,9H2,(H,16,17)/b8-5+;
    SMWOSZUZMNXRKC-VMPITWQZSA-N    		 OC(=O)/C=C/c1ccc(cc1)N2CCCC2=O; c1cc(ccc
    1C=CC(=O)O)N2CCCC2=O; OC(=O)C=Cc1ccc(cc1
    )N2CCCC2=O; c1cc(ccc1/C=C/C(=O)O)N2CCCC2
    =O; O=C(O)/C=C/c1ccc(cc1)N1CCCC1=O    		 (2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
    40197
    V5P
    CHEMBL2260731
    ZINC000000185070    		 1 C16 H16 O4 InChI=1S/C16H16O4/c1-19-1
    5-9-11(5-7-13(15)17)3-4-1
    2-6-8-14(18)16(10-12)20-2
    /h3-10,17-18H,1-2H3/b4-3+;
    KQPXJFAYGYIGRU-ONEGZZNKSA-N    		 COc1cc(ccc1O)C=Cc2ccc(O)c(OC)c2; c1(ccc(
    O)c(c1)OC)\C=C\c2cc(c(cc2)O)OC; COc1cc(c
    cc1O)/C=C/c2ccc(c(c2)OC)O; COc1cc(ccc1O)
    \C=C\c2ccc(O)c(OC)c2; COc1cc(ccc1O)C=Cc2
    ccc(c(c2)OC)O    		 lignostilbene;
    4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol)
    40198
    V5Q    		 2 C38 H38 N6 O7 InChI=1S/C38H38N6O7/c1-47
    -32-17-24-14-16-43(22-25(
    24)18-33(32)48-2)15-13-23
    -9-11-26(12-10-23)44-41-3
    7(40-42-44)28-19-34(49-3)
    35(50-4)20-29(28)39-38(46
    )36-21-30(45)27-7-5-6-8-3
    1(27)51-36/h5-12,17-20,36
    H,13-16,21-22H2,1-4H3,(H,
    39,46)/t36-/m1/s1;
    ZHCQMPGFIGLQSJ-PSXMRANNSA-N    		 COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)n4nc(n
    n4)c5cc(c(cc5NC(=O)C6CC(=O)c7ccccc7O6)OC
    )OC; COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5c
    c(OC)c(OC)cc5NC(=O)[C@H]6CC(=O)c7ccccc7O
    6)Cc2cc1OC; COc1cc2CCN(CCc3ccc(cc3)n4nnc
    (n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7c
    cccc7O6)Cc2cc1OC    		 ~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
    40199
    V5R
    ZINC000005291470    		 1 C9 H8 Cl N O3 InChI=1S/C9H8ClNO3/c1-5(1
    2)11-6-2-3-8(10)7(4-6)9(1
    3)14/h2-4H,1H3,(H,11,12)(
    H,13,14);
    AMOFQIUOTAJRKS-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(Cl)c(c1)C(O)=O; CC(=O)Nc1cc
    c(c(c1)C(=O)O)Cl    		 5-acetamido-2-chloranyl-benzoic acid
    40200
    V5S
    ZINC000013517873    		 0 C8 H10 Br N O InChI=1S/C8H10BrNO/c9-7-1
    -3-8(4-2-7)10-5-6-11/h1-4
    ,10-11H,5-6H2;
    GYWMAZOWKOVMKS-UHFFFAOYSA-N    		 N(CCO)c1ccc(Br)cc1; OCCNc1ccc(Br)cc1; c1
    cc(ccc1NCCO)Br    		 2-[(4-bromophenyl)amino]ethan-1-ol
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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