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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
    39601
    VE5
    CHEMBL4878480    		 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c1-17
    -15(21)13-9-14(16(22)18-1
    2-7-8-12)20(19-13)10-11-5
    -3-2-4-6-11/h2-6,9,12H,7-
    8,10H2,1H3,(H,17,21)(H,18
    ,22);
    HSYFSGUXNLQCQP-UHFFFAOYSA-N    		 CNC(=O)c1cc(n(n1)Cc2ccccc2)C(=O)NC3CC3;
    CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3    		 N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide;
    1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide
    39602
    VE6    		 2 C16 H10 Br N O4 InChI=1S/C16H10BrNO4/c17-
    9-1-6-14-12(7-9)13(15(20)
    16(21)22)8-18(14)10-2-4-1
    1(19)5-3-10/h1-8,19H,(H,2
    1,22);
    NEGBLGBTHUZBGM-UHFFFAOYSA-N    		 c1cc(ccc1n2cc(c3c2ccc(c3)Br)C(=O)C(=O)O)
    O; Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(Br)c
    cc23    		 2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid;
    2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid
    39603
    VE7
    CHEMBL4871128    		 2 C24 H20 O5 InChI=1S/C24H20O5/c1-27-1
    8-9-6-15(7-10-18)24-21(14
    -23(25)26)20-11-8-17(13-2
    2(20)29-24)16-4-3-5-19(12
    -16)28-2/h3-13H,14H2,1-2H
    3,(H,25,26);
    TZSONHMMMFCHKL-UHFFFAOYSA-N    		 COc1ccc(cc1)c2oc3cc(ccc3c2CC(O)=O)c4cccc
    (OC)c4; c4c(c3c(c2c(cc(c1cc(ccc1)OC)cc2)
    o3)CC(O)=O)ccc(c4)OC; COc1ccc(cc1)c2c(c3
    ccc(cc3o2)c4cccc(c4)OC)CC(=O)O    		 [6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
    39604
    VE8    		 1 C10 H19 N6 O19 P5 InChI=1S/C10H19N6O19P5/c1
    1-10-13-7-5(8(18)14-10)12
    -2-16(7)9-6(17)4(15-36(19
    ,20)33-37(21,22)23)3(32-9
    )1-31-39(27,28)35-40(29,3
    0)34-38(24,25)26/h2-4,6,9
    ,17H,1H2,(H,27,28)(H,29,3
    0)(H2,15,19,20)(H2,21,22,
    23)(H2,24,25,26)(H3,11,13
    ,14,18)/t3-,4-,6-,9-/m1/s
    1;
    IZNYESBVRGWINY-DXTOWSMRSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](N[
    P](O)(=O)O[P](O)(O)=O)[C@H]3O; c1nc2c(n1
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
    )NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N; c1nc
    2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)(
    O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)
    [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)[CH](N[P](O)(=O)O[P](O)(O)=O)[CH]
    3O    		 Non-hydrolasable alarmone analogue;
    ~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]-phosphonooxy-phosphonamidic acid
    39605
    VE9    		 4 C24 H26 F N5 O4 InChI=1S/C24H26FN5O4/c1-1
    3(2)34-21-15(20(31)26-17-
    5-4-6-29(22(17)32)18-8-16
    (18)25)7-14-9-30(28-19(14
    )27-21)24-10-23(3,11-24)3
    3-12-24/h4-7,9,13,16,18H,
    8,10-12H2,1-3H3,(H,26,31)
    /t16?,18-,23-,24-/m0/s1;
    YRZABOXBJPGNGN-JFHOTQKMSA-N    		 CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C(
    =O)NC5=CC=CN(C5=O)C6CC6F; CC(C)Oc1nc2nn(
    cc2cc1C(=O)NC3=CC=CN([CH]4C[CH]4F)C3=O)C
    56COC(C)(C5)C6; FC1CC1N1C=CC=C(NC(=O)c2c
    c3cn(nc3nc2OC(C)C)C23CC(C)(C2)OC3)C1=O;
    CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C(
    =O)NC5=CC=CN(C5=O)[C@H]6C[C@H]6F; CC(C)O
    c1nc2nn(cc2cc1C(=O)NC3=CC=CN([C@H]4C[C@H
    ]4F)C3=O)C56COC(C)(C5)C6    		 N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
    39606
    VEA    		 3 C33 H31 Fe N4 O5 InChI=1S/C33H32N4O5.Fe/c1
    -7-20-19(6)32-37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(36-26)
    42-32;/h7-8,13-15H,1-2,9-
    12H2,3-6H3,(H3-,34,35,36,
    37,38,39,40,41);/q;+6/p-1
    /b24-13-,25-14-,26-13-,27
    -14-,28-15-,29-15-;;
    OCHHJFVQYXRHAA-HPQJSUICSA-M    		 Cc1c2C=C3C(=C(C)C4=[N@+]3[Fe@@++]56n2c(C
    =C7C(=C(C)C(=[N@@+]57)C=C8[N@]6C(=[O+]4)
    C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C; O=C(
    O)CCC1=C(C2=[n+]4c1cc8c(c(c7C=C5C(=C(c6[
    o+]c3C(\C=C)=C(C(=C2)n3[Fe+2]4([n+]56)n7
    8)C)C)\C=C)C)CCC(=O)O)C; Cc1c2cc3[n+]4c(
    [o+]c5c(c(c6n5[Fe+2]47n2c(c1CCC(=O)O)cc8
    [n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C
    )C; Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe@+2]
    47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=
    O)O)C)C)C=C)C(=C3C=C)C; Cc1c2C=C3C(=C(C)
    C4=[N+]3[Fe++]56n2c(C=C7C(=C(C)C(=[N+]57
    )C=C8[N]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1
    CCC(O)=O)C=C    		 5-OXA-PROTOPORPHYRIN IX CONTAINING FE
    39607
    VEB
    CHEMBL4281997    		 1 C7 H21 O26 P7 InChI=1S/C7H21O26P7/c8-34
    (9,10)1-35(11,12)28-2-3(2
    9-36(13,14)15)5(31-38(19,
    20)21)7(33-40(25,26)27)6(
    32-39(22,23)24)4(2)30-37(
    16,17)18/h2-7H,1H2,(H,11,
    12)(H2,8,9,10)(H2,13,14,1
    5)(H2,16,17,18)(H2,19,20,
    21)(H2,22,23,24)(H2,25,26
    ,27)/t2-,3-,4-,5+,6-,7-/m
    0/s1;
    IZNCMXVIYGYGJI-GESKJZQWSA-N    		 O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)
    (O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=
    O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O; O
    [P](O)(=O)C[P](O)(=O)O[C@@H]1[C@H](O[P](
    O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O
    )(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(
    O)=O; C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1O
    P(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O
    )O)OP(=O)(O)O; C(P(=O)(O)O)P(=O)(O)OC1[C
    @@H]([C@H](C([C@H]([C@H]1OP(=O)(O)O)OP(=
    O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O    		 [oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid;
    PCP-InsP7
    39608
    VEC
    ZINC000019967250    		 1 C11 H13 N O4 InChI=1S/C11H13NO4/c1-12(
    7-10(14)16-2)11(15)8-4-3-
    5-9(13)6-8/h3-6,13H,7H2,1
    -2H3;
    SIYGHEABEISEBF-UHFFFAOYSA-N    		 O=C(c1cc(O)ccc1)N(C)CC(=O)OC; COC(=O)CN(
    C)C(=O)c1cccc(O)c1; CN(CC(=O)OC)C(=O)c1c
    ccc(c1)O    		 methyl N-(3-hydroxybenzoyl)-N-methylglycinate
    39609
    VED
    CHEMBL4875684    		 2 C24 H18 O6 InChI=1S/C24H18O6/c1-29-1
    8-7-3-4-14(11-18)15-8-9-1
    9-20(13-22(25)26)23(30-21
    (19)12-15)16-5-2-6-17(10-
    16)24(27)28/h2-12H,13H2,1
    H3,(H,25,26)(H,27,28);
    OXXURMYRXBYXOG-UHFFFAOYSA-N    		 COc1cccc(c1)c2ccc3c(c2)oc(c3CC(=O)O)c4cc
    cc(c4)C(=O)O; COc1cccc(c1)c2ccc3c(CC(O)=
    O)c(oc3c2)c4cccc(c4)C(O)=O; c4(cccc(c2c(
    CC(O)=O)c1ccc(cc1o2)c3cc(ccc3)OC)c4)C(O)
    =O    		 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid
    39610
    VEE    		 3 C15 H30 N4 O4 InChI=1S/C15H30N4O4/c16-1
    9-18-8-6-4-2-1-3-5-7-17-1
    2-9-13(21)15(23)14(22)11(
    12)10-20/h11-15,17,20-23H
    ,1-10H2/t11-,12-,13+,14+,
    15+/m0/s1;
    GOBIPKNKUJPACR-VQJWOFKYSA-N    		 C1[C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)
    O)CO)NCCCCCCCCN=[N+]=[N-]; C1C(C(C(C(C1O
    )O)O)CO)NCCCCCCCCN=[N+]=[N-]; OC[C@@H]1[
    C@@H](O)[C@H](O)[C@H](O)C[C@@H]1NCCCCCCC
    CN=[N+]=[N-]; OC[CH]1[CH](O)[CH](O)[CH](
    O)C[CH]1NCCCCCCCCN=[N+]=[N-]    		 (1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;
    N-alkyl mannocyclophellitol aziridine
    39611
    VEF    		 0 C4 H9 N O4 InChI=1S/C4H9NO4/c1-2(5)4
    (8,9)3(6)7/h2,8-9H,5H2,1H
    3,(H,6,7)/t2-/m0/s1;
    LHXALDSAESJJGU-REOHCLBHSA-N    		 C[CH](N)C(O)(O)C(O)=O; C[C@H](N)C(O)(O)C
    (O)=O; CC(C(C(=O)O)(O)O)N; C[C@@H](C(C(=
    O)O)(O)O)N    		 (3S)-3-azanyl-2,2-bis(oxidanyl)butanoic acid;
    (3S)-3-azanyl-2-oxidanylidene-butanoic acid (precursor);
    (3S)-3-amino-2-oxobutanoic acid (precursor);
    (2R,3S)-3-azanyl-2-oxidanyl-butanoic acid (reacted)
    39612
    VEG    		 1 C25 H33 N3 O4 InChI=1S/C25H33N3O4/c1-6-
    21(29)28(20-12-10-19(11-1
    3-20)25(3,4)5)23(18-9-8-1
    5-26-17-18)24(31)27-16-14
    -22(30)32-7-2/h8-13,15,17
    ,23H,6-7,14,16H2,1-5H3,(H
    ,27,31)/t23-/m1/s1;
    XNMCYXJNJDNZGB-HSZRJFAPSA-N    		 CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccn
    c2)C(=O)NCCC(=O)OCC; CCC(=O)N(c1ccc(cc1)
    C(C)(C)C)C(c2cccnc2)C(=O)NCCC(=O)OCC; CC
    OC(=O)CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)
    C(C)(C)C)c2cccnc2; CCOC(=O)CCNC(=O)[CH](
    N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2; N
    (c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)
    c2cnccc2)C(=O)CC    		 ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
    39613
    VEH
    CHEMBL5076518    		 1 C29 H37 N7 O4 S2 InChI=1S/C29H37N7O4S2/c1-
    17-26(41-29(32-17)34-24-9
    -6-8-22(33-24)27(37)31-12
    -7-13-35(4)5)20-14-21-16-
    36(18(2)19-10-11-19)28(38
    )25(21)23(15-20)42(39,40)
    30-3/h6,8-9,14-15,18-19,3
    0H,7,10-13,16H2,1-5H3,(H,
    31,37)(H,32,33,34)/t18-/m
    0/s1;
    SMMGDTUHUMCVSB-SFHVURJKSA-N    		 Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCCCN(C)C)c3c
    c4c(c(c3)S(=O)(=O)NC)C(=O)N(C4)C(C)C5CC5
    ; CN[S](=O)(=O)c1cc(cc2CN([CH](C)C3CC3)C
    (=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)n
    c4C; CN[S](=O)(=O)c1cc(cc2CN([C@@H](C)C3
    CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(
    C)C)nc4C; Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCC
    CN(C)C)c3cc4c(c(c3)S(=O)(=O)NC)C(=O)N(C4
    )[C@@H](C)C5CC5    		 6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
    39614
    VEJ    		 1 C24 H33 N3 O3 InChI=1S/C24H33N3O3/c1-6-
    21(28)27(20-12-10-19(11-1
    3-20)24(2,3)4)22(18-9-7-1
    4-25-17-18)23(29)26-15-8-
    16-30-5/h7,9-14,17,22H,6,
    8,15-16H2,1-5H3,(H,26,29)
    /t22-/m1/s1;
    BWBBQIUIWNQPIO-JOCHJYFZSA-N    		 CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccn
    c2)C(=O)NCCCOC; CCC(=O)N([CH](C(=O)NCCCO
    C)c1cccnc1)c2ccc(cc2)C(C)(C)C; CCC(=O)N(
    c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCCO
    C; CCC(=O)N([C@@H](C(=O)NCCCOC)c1cccnc1)
    c2ccc(cc2)C(C)(C)C; N(CCCOC)C(=O)C(N(c1c
    cc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2    		 N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
    39615
    VEK
    CHEMBL2207506
    ZINC000095561272    		 1 C19 H21 Br N8 O InChI=1S/C19H21BrN8O/c1-1
    2-7-13(25-29-12)10-27-3-5
    -28(6-4-27)17-14(20)8-22-
    19-16(17)23-18(24-19)15-9
    -21-11-26(15)2/h7-9,11H,3
    -6,10H2,1-2H3,(H,22,23,24
    );
    QWRJMSZUKHRINI-UHFFFAOYSA-N    		 Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5
    cc(C)on5)n2; Cc1cc(no1)CN2CCN(CC2)c3c(cn
    c4c3[nH]c(n4)c5cncn5C)Br; Brc3cnc2nc(c1c
    ncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5    		 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
    39616
    VEL
    ZINC000000160555    		 1 C8 H8 F2 O2 InChI=1S/C8H8F2O2/c9-8(10
    )12-7-3-1-6(5-11)2-4-7/h1
    -4,8,11H,5H2;
    HSIDWXYUJAUALR-UHFFFAOYSA-N    		 c1cc(ccc1CO)OC(F)F; FC(F)Oc1ccc(cc1)CO;
    OCc1ccc(OC(F)F)cc1    		 [4-(difluoromethoxy)phenyl]methanol
    39617
    VEM    		 1 C23 H31 N3 O3 InChI=1S/C23H31N3O3/c1-6-
    20(27)26(19-11-9-18(10-12
    -19)23(2,3)4)21(17-8-7-13
    -24-16-17)22(28)25-14-15-
    29-5/h7-13,16,21H,6,14-15
    H2,1-5H3,(H,25,28)/t21-/m
    1/s1;
    VGALAKWGAVFSCK-OAQYLSRUSA-N    		 N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(
    C)C)C(=O)CC; CCC(=O)N([C@@H](C(=O)NCCOC)
    c1cccnc1)c2ccc(cc2)C(C)(C)C; CCC(=O)N(c1
    ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCC
    OC; CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccn
    c2)C(=O)NCCOC; CCC(=O)N([CH](C(=O)NCCOC)
    c1cccnc1)c2ccc(cc2)C(C)(C)C    		 N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
    39618
    VEN
    CHEMBL4558527    		 1 C27 H29 N5 O4 S2 InChI=1S/C27H29N5O4S2/c1-
    15-25(37-27(28-15)30-21-6
    -4-7-22(29-21)31-11-5-8-2
    3(31)33)18-12-19-14-32(16
    (2)17-9-10-17)26(34)24(19
    )20(13-18)38(3,35)36/h4,6
    -7,12-13,16-17H,5,8-11,14
    H2,1-3H3,(H,28,29,30)/t16
    -/m0/s1;
    XOMFDZJQLSPGGV-INIZCTEOSA-N    		 C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=
    O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C; Cc1
    c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4
    )S(=O)(=O)C)C(=O)N(C5)C(C)C6CC6; C[CH](C
    1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc
    (Nc5cccc(n5)N6CCCC6=O)nc4C; Cc1c(sc(n1)N
    c2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O
    )C)C(=O)N(C5)[C@@H](C)C6CC6    		 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one;
    141754136;
    2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
    39619
    VEO    		 1 C10 H9 N O3 InChI=1S/C10H9NO3/c1-14-7
    -2-3-8-6(4-7)5-9(11-8)10(
    12)13/h2-5,11H,1H3,(H,12,
    13);
    YEBJVSLNUMZXRJ-UHFFFAOYSA-N    		 COc1ccc2[nH]c(cc2c1)C(O)=O; COc1ccc2c(c1
    )cc([nH]2)C(=O)O    		 5-methoxy-1H-indole-2-carboxylic acid
    39620
    VEP    		 1 C25 H33 N3 O3 InChI=1S/C25H33N3O3/c1-5-
    22(29)28(21-10-8-19(9-11-
    21)25(2,3)4)23(18-7-6-14-
    26-17-18)24(30)27-20-12-1
    5-31-16-13-20/h6-11,14,17
    ,20,23H,5,12-13,15-16H2,1
    -4H3,(H,27,30)/t23-/m1/s1;
    RRENCBKXJJGAMC-HSZRJFAPSA-N    		 CCC(=O)N([CH](C(=O)NC1CCOCC1)c2cccnc2)c3
    ccc(cc3)C(C)(C)C; CCC(=O)N(c1ccc(cc1)C(C
    )(C)C)[C@H](c2cccnc2)C(=O)NC3CCOCC3; CCC
    (=O)N([C@@H](C(=O)NC1CCOCC1)c2cccnc2)c3c
    cc(cc3)C(C)(C)C; CCC(=O)N(c1ccc(cc1)C(C)
    (C)C)C(c2cccnc2)C(=O)NC3CCOCC3; N(C1CCOC
    C1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)
    C(=O)CC    		 N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
    39621
    VEQ
    CHEMBL5077792    		 1 C28 H33 N5 O4 S2 InChI=1S/C28H33N5O4S2/c1-
    16-26(38-28(29-16)30-18(3
    )34)21-12-22-15-33(17(2)2
    0-8-9-20)27(35)25(22)24(1
    3-21)39(36,37)31-23-10-6-
    19(7-11-23)14-32(4)5/h6-7
    ,10-13,17,20,31H,8-9,14-1
    5H2,1-5H3,(H,29,30,34)/t1
    7-/m0/s1;
    OMXQWLDNOXGCSM-KRWDZBQOSA-N    		 C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O
    )Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C; C[
    C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O
    )Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C; Cc
    1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc
    4ccc(cc4)CN(C)C)C(=O)N(C3)C(C)C5CC5; Cc1
    c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4
    ccc(cc4)CN(C)C)C(=O)N(C3)[C@@H](C)C5CC5    		 N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
    39622
    VER    		 4 C30 H27 Fe N4 O3 InChI=1S/C30H28N4O3.Fe/c1
    -7-20-18(6)29-34-27(20)14
    -24-17(5)22(9-10-28(35)36
    )26(32-24)12-19-11-15(3)2
    3(31-19)13-25-16(4)21(8-2
    )30(33-25)37-29;/h7-8,11-
    14H,1-2,9-10H2,3-6H3,(H2-
    ,31,32,33,34,35,36);/q;+2
    /p-1/b19-12-,23-13-,24-14
    -,25-13-,26-12-,27-14-;;
    TXPACERVXXBEPS-DWJCAOJKSA-M    		 CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]
    c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=
    C2)C; CC1=CC2=NC1=Cc3n4[Fe][N@]5C(=CC6=N
    C(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O
    )=O)C5=C2)C; Cc1c2n3c(c1C=C)[O+]=C4C(=C(
    C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(
    =C5)C(=C8CCC(=O)O)C)C=C)C    		 IRON-OCTAETHYLPORPHYRIN;
    VERDOHEME
    39623
    VES
    CHEMBL22830
    DB16858
    ZINC000001690615    		 8 C4 H9 N InChI=1S/C4H9N/c1-2-4-5-3
    -1/h5H,1-4H2;
    RWRDLPDLKQPQOW-UHFFFAOYSA-N    		 C1CCNC1; N1CCCC1 Pyrrolidine
    39624
    VET
    ZINC000098209523    		 0 C10 H17 N2 O8 P InChI=1S/C10H17N2O8P/c1-1
    0(16)8(14)11-9(15)12(10)6
    -2-5(7(13)3-6)4-20-21(17,
    18)19/h5-7,13,16H,2-4H2,1
    H3,(H,11,14,15)(H2,17,18,
    19)/t5-,6-,7+,10-/m1/s1;
    JDPZWPHNVBGYQC-QGOVLLJGSA-N    		 CC1(C(=O)NC(=O)N1C2CC(C(C2)O)COP(=O)(O)O
    )O; C[C@]1(O)N([C@H]2C[C@H](O)[C@@H](CO[
    P](O)(O)=O)C2)C(=O)NC1=O; C[C@]1(C(=O)NC
    (=O)N1[C@@H]2C[C@@H]([C@H](C2)O)COP(=O)(
    O)O)O; C[C]1(O)N([CH]2C[CH](O)[CH](CO[P]
    (O)(O)=O)C2)C(=O)NC1=O    		 [(1R,2S,4R)-2-HYDROXY-4-[(5R)-5-HYDROXY-5-METHYL-2,4-DIOXO-IMIDAZOLIDIN-1-YL]CYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE
    39625
    VEU    		 2 C24 H27 N5 O4 InChI=1S/C24H27N5O4/c1-14
    (2)33-20-16(19(30)25-17-5
    -4-8-29(21(17)31)15-6-7-1
    5)9-28-10-18(26-22(28)27-
    20)24-11-23(3,12-24)32-13
    -24/h4-5,8-10,14-15H,6-7,
    11-13H2,1-3H3,(H,25,30)/t
    23-,24-;
    JJZLDWBCAMPSMG-RQNOJGIXSA-N    		 CC(C)Oc1c(cn2cc(nc2n1)C34CC(C3)(OC4)C)C(
    =O)NC5=CC=CN(C5=O)C6CC6; CC(C)Oc1nc2nc(c
    n2cc1C(=O)NC3=CC=CN(C4CC4)C3=O)C56COC(C)
    (C5)C6; O=C1N(C=CC=C1NC(=O)c1cn2cc(nc2nc
    1OC(C)C)C12CC(C)(C1)OC2)C1CC1    		 ~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide
    39626
    VEV    		 1 C21 H27 N3 O2 InChI=1S/C21H27N3O2/c1-6-
    18(25)24(17-11-9-16(10-12
    -17)21(2,3)4)19(20(26)22-
    5)15-8-7-13-23-14-15/h7-1
    4,19H,6H2,1-5H3,(H,22,26)
    /t19-/m1/s1;
    ZEONMUILSPVEHQ-LJQANCHMSA-N    		 CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccn
    c2)C(=O)NC; CCC(=O)N([CH](C(=O)NC)c1cccn
    c1)c2ccc(cc2)C(C)(C)C; CCC(=O)N(c1ccc(cc
    1)C(C)(C)C)C(c2cccnc2)C(=O)NC; CCC(=O)N(
    [C@@H](C(=O)NC)c1cccnc1)c2ccc(cc2)C(C)(C
    )C; N(C)C(=O)C(c1cnccc1)N(c2ccc(cc2)C(C)
    (C)C)C(CC)=O    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
    39627
    VEW
    CHEMBL5082486    		 1 C26 H28 N4 O6 S3 InChI=1S/C26H28N4O6S3/c1-
    14-24(37-26(27-14)28-16(3
    )31)18-10-19-13-30(15(2)1
    7-8-9-17)25(32)23(19)22(1
    1-18)39(35,36)29-20-6-5-7
    -21(12-20)38(4,33)34/h5-7
    ,10-12,15,17,29H,8-9,13H2
    ,1-4H3,(H,27,28,31)/t15-/
    m0/s1;
    CZHFAPKIYABWLB-HNNXBMFYSA-N    		 Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)
    Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3)[C@@H](C
    )C5CC5; Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S
    (=O)(=O)Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3)
    C(C)C5CC5; C[C@@H](C1CC1)N2Cc3cc(cc(c3C2
    =O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5
    sc(NC(C)=O)nc5C; C[CH](C1CC1)N2Cc3cc(cc(
    c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=
    O)c5sc(NC(C)=O)nc5C    		 N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
    39628
    VEX
    ZINC000000406977    		 1 C10 H14 O4 InChI=1S/C10H14O4/c1-12-8
    -5-4-7(6-11)9(13-2)10(8)1
    4-3/h4-5,11H,6H2,1-3H3;
    DGJVVEVPKPOLEV-UHFFFAOYSA-N    		 COc1ccc(CO)c(OC)c1OC; COc1ccc(c(c1OC)OC)
    CO; COc1c(OC)c(ccc1OC)CO    		 (2,3,4-trimethoxyphenyl)methanol
    39629
    VEY    		 1 C22 H29 N3 O2 InChI=1S/C22H29N3O2/c1-6-
    19(26)25(18-12-10-17(11-1
    3-18)22(3,4)5)20(21(27)24
    -7-2)16-9-8-14-23-15-16/h
    8-15,20H,6-7H2,1-5H3,(H,2
    4,27)/t20-/m1/s1;
    YWMXVWPDEYVMJP-HXUWFJFHSA-N    		 CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C
    )C)c2cccnc2; CCC(=O)N(c1ccc(cc1)C(C)(C)C
    )[C@H](c2cccnc2)C(=O)NCC; CCC(=O)N(c1ccc
    (cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCC; N(c1c
    cc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NC
    C)=O; CCNC(=O)[CH](N(C(=O)CC)c1ccc(cc1)C
    (C)(C)C)c2cccnc2    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
    39630
    VF0    		 1 C20 H38 N O9 P InChI=1S/C20H38NO9P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -19(23)28-14-17(22)15-29-
    31(26,27)30-16-18(21)20(2
    4)25/h5-6,17-18,22H,2-4,7
    -16,21H2,1H3,(H,24,25)(H,
    26,27)/t17-,18-/m1/s1;
    NPKANCOBLRPFQN-QZTJIDSGSA-N    		 CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[
    C@H](C(=O)O)N)O; CCCCC=CCCCCCCCC(=O)OC[C
    H](O)CO[P](O)(=O)OC[CH](N)C(O)=O; CCCC\C
    =C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OC
    [C@@H](N)C(O)=O; CCCCC=CCCCCCCCC(=O)OCC(
    COP(=O)(O)OCC(C(=O)O)N)O    		 (2R)-2-azanyl-3-[oxidanyl-[(2R)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid
    39631
    VF1    		 2 C28 H32 N2 O2 InChI=1S/C28H32N2O2/c1-25
    -17-26-11-12-28(25,32-3)2
    4(29-23(25)18-7-5-4-6-8-1
    8)27(26)13-14-30(2)22(26)
    15-19-9-10-20(31)16-21(19
    )27/h4-12,16,22-24,29,31H
    ,13-15,17H2,1-3H3/t22-,23
    -,24+,25+,26-,27+,28+/m1/
    s1;
    RGJHUVJQGAAZLK-GKTFKBBASA-N    		 CO[C]12C=C[C]34C[C]1(C)[CH](N[CH]2[C]35C
    CN(C)[CH]4Cc6ccc(O)cc56)c7ccccc7; C[C@@]
    12C[C@@]34C=C[C@@]1([C@H]([C@@]35CCN([C@
    @H]4Cc6c5cc(cc6)O)C)N[C@@H]2c7ccccc7)OC;
    C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C
    5(C6)C)c7ccccc7)OC; CC12CC34C=CC1(C(C35C
    CN(C4Cc6c5cc(cc6)O)C)NC2c7ccccc7)OC; CO[
    C@]12C=C[C@]34C[C@@]1(C)[C@H](N[C@H]2[C@
    @]35CCN(C)[C@@H]4Cc6ccc(O)cc56)c7ccccc7    		 (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol;
    BU72
    39632
    VF2    		 3 C22 H30 Cl N2 InChI=1S/C22H30ClN2/c1-24
    (2)22-12-10-20(11-13-22)8
    -9-21-14-18-25(19-15-21)1
    7-7-5-3-4-6-16-23/h8-15,1
    8-19H,3-7,16-17H2,1-2H3/q
    +1;
    WTHMXSWCQZGWBE-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)/C=C/c2cc[n+](cc2)CCCCCCC
    Cl; CN(C)c1ccc(cc1)C=Cc2cc[n+](cc2)CCCCC
    CCCl; CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)c
    c2)cc1; CN(C)c1ccc(\C=C\c2cc[n+](CCCCCCC
    Cl)cc2)cc1    		 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline
    39633
    VF3
    ZINC000002494253    		 1 C8 H11 N O3 S2 InChI=1S/C8H11NO3S2/c10-1
    4(11,8-2-1-7-13-8)9-3-5-1
    2-6-4-9/h1-2,7H,3-6H2;
    KUWMYLJUWYMTMY-UHFFFAOYSA-N    		 c1cc(sc1)S(=O)(=O)N2CCOCC2; O=[S](=O)(N1
    CCOCC1)c2sccc2; O=S(=O)(N1CCOCC1)c1cccs1    		 4-(thiophene-2-sulfonyl)morpholine
    39634
    VF4
    ZINC000003861086    		 0 C7 H14 O InChI=1S/C7H14O/c1-6-3-2-
    4-7(8)5-6/h6-8H,2-5H2,1H3
    /t6-,7+/m0/s1;
    HTSABYAWKQAHBT-NKWVEPMBSA-N    		 C[C@@H]1CCC[C@H](C1)O; C1(CCCC(C1)C)O; C
    C1CCCC(C1)O; C[C@H]1CCC[C@@H](O)C1; C[CH
    ]1CCC[CH](O)C1    		 (1R,3S)-3-methylcyclohexan-1-ol
    39635
    VF5    		 1 C10 H15 N5 O16 P4 InChI=1S/C10H15N5O16P4/c1
    1-10-13-7-4(8(16)14-10)12
    -2-15(7)9-6-5(28-34(22,23
    )29-6)3(27-9)1-26-33(20,2
    1)31-35(24,25)30-32(17,18
    )19/h2-3,5-6,9H,1H2,(H,20
    ,21)(H,22,23)(H,24,25)(H2
    ,17,18,19)(H3,11,13,14,16
    )/t3-,5-,6-,9-/m1/s1;
    RSYPFLCCTRWIKG-UUOKFMHZSA-N    		 c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)N
    =C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3
    O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)
    =O)[C@H]4O[P](O)(=O)O[C@@H]34; c1nc2c(n1
    C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
    )OP(=O)(O4)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C
    (=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34    		 [[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    39636
    VF6    		 2 C17 H21 N5 O InChI=1S/C17H21N5O/c1-10(
    23)20-13-7-5-12(6-8-13)15
    -14(9-4-11-2-3-11)16(18)2
    2-17(19)21-15/h5-8,11H,2-
    4,9H2,1H3,(H,20,23)(H4,18
    ,19,21,22);
    SCRAMBGYZMQUJK-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2CCC3CC3;
    CC(=O)Nc1ccc(cc1)c2c(c(nc(n2)N)N)CCC3CC3    		 ~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide
    39637
    VF8
    CHEMBL4446378
    DB17166    		 1 C33 H41 Cl N2 O5 S InChI=1S/C33H41ClN2O5S/c1
    -21-6-4-8-30(40-3)27-12-9
    -25(27)18-36-19-33(15-5-7
    -23-16-26(34)11-13-28(23)
    33)20-41-31-14-10-24(17-2
    9(31)36)32(37)35-42(38,39
    )22(21)2/h4,8,10-11,13-14
    ,16-17,21-22,25,27,30H,5-
    7,9,12,15,18-20H2,1-3H3,(
    H,35,37)/b8-4+/t21-,22+,2
    5-,27+,30-,33-/m0/s1;
    JQNINBDKGLWYMU-GEAQBIRJSA-N    		 CC1CC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)C
    Oc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC; CO[C@
    H]1\C=C\C[C@H](C)[C@@H](C)[S](=O)(=O)NC(
    =O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)C[N@@]
    (C[C@@H]6CC[C@@H]16)c3c2; C[C@H]1C/C=C/[
    C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc
    5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O
    )[C@@H]1C)OC; CO[CH]1C=CC[CH](C)[CH](C)[
    S](=O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)
    ccc45)C[N](C[CH]6CC[CH]16)c3c2    		 (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one
    39638
    VF9    		 1 C12 H17 N O2 InChI=1S/C12H17NO2/c1-10(
    14)13-8-4-2-3-6-11(13)12-
    7-5-9-15-12/h5,7,9,11H,2-
    4,6,8H2,1H3/t11-/m0/s1;
    QOYGJLCZJYYQLA-NSHDSACASA-N    		 CC(=O)N1CCCCCC1c2ccco2; CC(=O)N1CCCCCC1c
    1ccco1; CC(=O)N1CCCCC[C@H]1c2ccco2; CC(=
    O)N1CCCCC[CH]1c2occc2; CC(=O)N1CCCCC[C@H
    ]1c2occc2    		 1-[(2S)-2-(furan-2-yl)azepan-1-yl]ethan-1-one
    39639
    VFA
    CHEMBL4797055    		 8 C21 H18 N2 O3 InChI=1S/C21H18N2O3/c1-25
    -17-4-2-3-14(9-17)11-23-2
    1(24)15-5-6-19-18-7-8-22-
    12-16(18)13-26-20(19)10-1
    5/h2-10,12H,11,13H2,1H3,(
    H,23,24);
    SIKMVWPMDNIKAY-UHFFFAOYSA-N    		 COc1cccc(c1)CNC(=O)c2ccc-3c(c2)OCc4c3ccn
    c4; COc1cccc(CNC(=O)c2ccc3c(OCc4cnccc34)
    c2)c1; c1c(cccc1OC)CNC(c4ccc3c2ccncc2COc
    3c4)=O    		 N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
    39640
    VFB
    ZINC000103559670    		 1 C8 H7 N4 InChI=1S/C8H6N4/c1-2-4-7-
    6(3-1)11-8-9-5-10-12(7)8/
    h1-5H,(H,9,10,11)/p+1;
    UHMYOSZMUIJCFW-UHFFFAOYSA-O    		 c1ccc2c(c1)[nH]c3[n+]2nc[nH]3; [nH]1cn[n
    +]2c1[nH]c3ccccc23; n3[n+]2c1ccccc1nc2nc
    3    		 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium
    39641
    VFC
    CHEMBL2376147
    ZINC000095920563    		 4 C22 H19 F N8 O2 InChI=1S/C22H19FN8O2/c1-1
    1(22(33)31-9-12(6-24)10-3
    1)27-21(32)15-7-25-20-19(
    15)28-16(8-26-20)18-14-4-
    3-13(23)5-17(14)30(2)29-1
    8/h3-5,7-8,11-12H,9-10H2,
    1-2H3,(H,25,26)(H,27,32)/
    t11-/m1/s1;
    AGTYRXOJPORGGM-LLVKDONJSA-N    		 CC(C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(
    cn3)c4c5ccc(cc5n(n4)C)F; C[CH](NC(=O)c1c
    [nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)
    N5C[CH](C5)C#N; N#CC5CN(C(=O)C(NC(=O)c2c
    nc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5; C[
    C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4c
    c(F)ccc34)C(=O)N5C[C@H](C5)C#N; C[C@H](C
    (=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)
    c4c5ccc(cc5n(n4)C)F    		 N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    39642
    VFD
    CHEMBL34124
    DB16266
    ZINC000001483494    		 2 C32 H29 N O5 InChI=1S/C32H29NO5/c1-37-
    28-18-17-25-20-33(31(34)2
    9(23-13-7-3-8-14-23)24-15
    -9-4-10-16-24)27(32(35)36
    )19-26(25)30(28)38-21-22-
    11-5-2-6-12-22/h2-18,27,2
    9H,19-21H2,1H3,(H,35,36)/
    t27-/m0/s1;
    GHBCIXGRCZIPNQ-MHZLTWQESA-N    		 COc1ccc2c(c1OCc3ccccc3)C[C@H](N(C2)C(=O)
    C(c4ccccc4)c5ccccc5)C(=O)O; COc1ccc2CN([
    CH](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4cccc
    c4)c5ccccc5; N3(C(=O)C(c1ccccc1)c2ccccc2
    )Cc4c(CC3C(O)=O)c(c(cc4)OC)OCc5ccccc5; C
    Oc1ccc2c(c1OCc3ccccc3)CC(N(C2)C(=O)C(c4c
    cccc4)c5ccccc5)C(=O)O; COc1ccc2CN([C@@H]
    (Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4)
    c5ccccc5    		 Olodanrigan;
    EMA401;
    (3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
    39643
    VFE
    CHEMBL4871671    		 62 C20 H20 Cl N5 O2 S InChI=1S/C20H20ClN5O2S/c1
    -22-19(27)11-25(20(28)12-
    29-18-5-3-2-4-17(18)21)10
    -15-6-8-16(9-7-15)26-14-2
    3-13-24-26/h2-9,13-14H,10
    -12H2,1H3,(H,22,27);
    NVGPCILMXWWONB-UHFFFAOYSA-N    		 CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3cc
    ccc3Cl    		 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide
    39644
    VFF    		 2 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c1-23
    -16(22)12-7-5-11(6-8-12)1
    4-13(9-4-10-2-3-10)15(18)
    21-17(19)20-14/h5-8,10H,2
    -3H2,1H3,(H4,18,19,20,21);
    VQXXOXYFIZOZAI-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)c2c(c(nc(n2)N)N)C#CC3CC
    3; COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3C
    C3    		 methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate
    39645
    VFG
    CHEMBL1288786
    ZINC000004217364    		 2 C5 H8 N4 O3 S2 InChI=1S/C5H8N4O3S2/c1-2-
    3(10)7-4-8-9-5(13-4)14(6,
    11)12/h2H2,1H3,(H2,6,11,1
    2)(H,7,8,10);
    PCBBBQKRWNGNDW-UHFFFAOYSA-N    		 CCC(=O)Nc1nnc(s1)S(=O)(=O)N; CCC(=O)Nc1n
    nc(S(N)(=O)=O)s1; CCC(=O)Nc1sc(nn1)[S](N
    )(=O)=O    		 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
    39646
    VFH
    CHEMBL1256109
    ZINC000018284312    		 10 C10 H9 N O InChI=1S/C10H9NO/c1-7-6-1
    0(12)8-4-2-3-5-9(8)11-7/h
    2-6H,1H3,(H,11,12);
    NWINIEGDLHHNLH-UHFFFAOYSA-N    		 CC1=CC(=O)c2ccccc2N1 2-methyl-quinolin-4(1H)-one
    39647
    VFI    		 1 C25 H24 N4 O2 InChI=1S/C25H24N4O2/c1-14
    -24(16(3)31-28-14)20-11-2
    1-19(12-23(20)30-5)25-22(
    13-26-21)27-17(4)29(25)15
    (2)18-9-7-6-8-10-18/h6-13
    ,15H,1-5H3/t15-/m1/s1;
    LJVBCQJBIHMYGJ-OAHLLOKOSA-N    		 COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([CH](
    C)c5ccccc5)c24; Cc1c(c(on1)C)c2cc3c(cc2O
    C)c4c(cn3)nc(n4C(C)c5ccccc5)C; COc1cc2c(
    cc1c3c(C)onc3C)ncc4nc(C)n([C@H](C)c5cccc
    c5)c24    		 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
    39648
    VFJ
    CHEMBL1288787
    ZINC000032150186    		 4 C6 H10 N4 O3 S2 InChI=1S/C6H10N4O3S2/c1-2
    -3-4(11)8-5-9-10-6(14-5)1
    5(7,12)13/h2-3H2,1H3,(H2,
    7,12,13)(H,8,9,11);
    HZIYHIRJHYIRQO-UHFFFAOYSA-N    		 CCCC(=O)Nc1nnc(s1)S(=O)(=O)N; CCCC(=O)Nc
    1sc(nn1)[S](N)(=O)=O; C(C)CC(=O)Nc1nnc(S
    (N)(=O)=O)s1    		 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
    39649
    VFL
    ZINC000002685827    		 1 C11 H17 N O2 InChI=1S/C11H17NO2/c1-8-3
    -4-11(9(2)5-8)14-7-10(13)
    6-12/h3-5,10,13H,6-7,12H2
    ,1-2H3/t10-/m1/s1;
    MUMARLPGCDVFQA-SNVBAGLBSA-N    		 NCC(O)COc1ccc(C)cc1C; Cc1ccc(c(c1)C)OCC(
    CN)O; Cc1ccc(OC[CH](O)CN)c(C)c1; Cc1ccc(
    OC[C@H](O)CN)c(C)c1; Cc1ccc(c(c1)C)OC[C@
    @H](CN)O    		 (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol
    39650
    VFM
    CHEMBL1288807
    ZINC000064573294    		 3 C6 H10 N4 O3 S2 InChI=1S/C6H10N4O3S2/c1-3
    (2)4(11)8-5-9-10-6(14-5)1
    5(7,12)13/h3H,1-2H3,(H2,7
    ,12,13)(H,8,9,11);
    DVZGQBMHOJKRPI-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1sc(nn1)[S](N)(=O)=O; CC(C)C
    (=O)Nc1nnc(S(N)(=O)=O)s1; CC(C)C(=O)Nc1n
    nc(s1)S(=O)(=O)N    		 2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
    39651
    VFN
    CHEMBL4866948    		 66 C19 H16 Cl N5 O2 S InChI=1S/C19H16ClN5O2S/c2
    0-15-3-1-2-4-16(15)28-12-
    18(26)25(11-17-23-24-19(2
    2)27-17)10-14-7-5-13(9-21
    )6-8-14/h1-8H,10-12H2,(H2
    ,22,24);
    DDHNQWBEECYOFY-UHFFFAOYSA-N    		 Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3C
    l)nn1; c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#
    N)Cc3nnc(o3)N)Cl    		 ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
    39652
    VFO    		 4 C29 H36 F2 N4 O4 S InChI=1S/C29H36F2N4O4S/c1
    -15-23(40-14-32-15)19-10-
    16-6-5-7-21(18(16)12-20(1
    9)30)33-25(37)22-11-17(36
    )13-35(22)26(38)24(28(2,3
    )4)34-27(39)29(31)8-9-29/
    h10,12,14,17,21-22,24,36H
    ,5-9,11,13H2,1-4H3,(H,33,
    37)(H,34,39)/t17-,21+,22+
    ,24-/m1/s1;
    HWXXTNVUYSSVNI-IBTIQNRDSA-N    		 Cc1ncsc1c2cc3CCC[C@H](NC(=O)[C@@H]4C[C@@
    H](O)CN4C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)(
    C)C)c3cc2F; Cc1c(scn1)c2cc3c(cc2F)[C@H](
    CCC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C
    (C)(C)C)NC(=O)C5(CC5)F)O; Cc1c(scn1)c2cc
    3c(cc2F)C(CCC3)NC(=O)C4CC(CN4C(=O)C(C(C)
    (C)C)NC(=O)C5(CC5)F)O; Cc1ncsc1c2cc3CCC[
    CH](NC(=O)[CH]4C[CH](O)CN4C(=O)[CH](NC(=
    O)C5(F)CC5)C(C)(C)C)c3cc2F    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
    39653
    VFP
    CHEMBL4453318    		 1 C20 H17 N3 O4 InChI=1S/C20H17N3O4/c1-11
    -10-13(27-19-15-7-9-26-16
    (15)6-8-21-19)4-5-14(11)1
    7-12(2)18(24)22-20(25)23(
    17)3/h4-10H,1-3H3,(H,22,2
    4,25);
    CKMFOKUQUOYIOR-UHFFFAOYSA-N    		 CN1C(=O)NC(=O)C(=C1c2ccc(Oc3nccc4occc34)
    cc2C)C; Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)
    Oc3c4ccoc4ccn3; c21occc1c(ncc2)Oc3ccc(c(
    c3)C)C4=C(C(NC(N4C)=O)=O)C    		 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
    39654
    VFR
    ZINC000003886456    		 1 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-9
    (13-15)6-10(14)12-7-8-4-2
    -1-3-5-8/h1-5,15H,6-7H2,(
    H2,11,13)(H,12,14);
    QOJRMUCEMSJURY-UHFFFAOYSA-N    		 [H]/N=C(\CC(=O)NCc1ccccc1)/NO; N=C(NO)CC
    (=O)NCc1ccccc1; ONC(=N)CC(=O)NCc1ccccc1;
    c1ccc(cc1)CNC(=O)CC(=N)NO    		 (3E)-N-benzyl-3-(hydroxyamino)-3-iminopropanamide
    39655
    VFS
    CHEMBL3955445    		 9 C19 H19 N3 O3 InChI=1S/C19H19N3O3/c1-25
    -18-9-14(7-8-16(18)15-10-
    20-21-11-15)19(24)22-17(1
    2-23)13-5-3-2-4-6-13/h2-1
    1,17,23H,12H2,1H3,(H,20,2
    1)(H,22,24)/t17-/m1/s1;
    CXWOMMUYWIPPCD-QGZVFWFLSA-N    		 c2(c(ccc(C(=O)NC(CO)c1ccccc1)c2)c3cnnc3)
    OC; COc1cc(ccc1c2c[nH]nc2)C(=O)N[CH](CO)
    c3ccccc3; COc1cc(ccc1c2c[nH]nc2)C(=O)N[C
    @H](CO)c3ccccc3; COc1cc(ccc1c2c[nH]nc2)C
    (=O)NC(CO)c3ccccc3    		 N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
    39656
    VFT
    CHEMBL4850476    		 60 C20 H17 Cl N4 O S InChI=1S/C20H17ClN4OS/c21
    -18-3-1-2-4-19(18)27-13-2
    0(26)25(12-17-10-23-14-24
    -17)11-16-7-5-15(9-22)6-8
    -16/h1-8,10,14H,11-13H2,(
    H,23,24);
    LSTBXSJHAMGXJT-UHFFFAOYSA-N    		 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[
    nH]cn3)Cl; Clc1ccccc1SCC(=O)N(Cc2ccc(cc2
    )C#N)Cc3c[nH]cn3    		 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide
    39657
    VFU    		 2 C16 H15 F3 N4 InChI=1S/C16H15F3N4/c17-1
    6(18,19)11-6-4-10(5-7-11)
    13-12(8-3-9-1-2-9)14(20)2
    3-15(21)22-13/h3-9H,1-2H2
    ,(H4,20,21,22,23)/b8-3+;
    QIZPHSHTHHLIDL-FPYGCLRLSA-N    		 c1cc(ccc1c2c(c(nc(n2)N)N)/C=C/C3CC3)C(F)
    (F)F; c1cc(ccc1c2c(c(nc(n2)N)N)C=CC3CC3)
    C(F)(F)F; Nc1nc(N)c(C=CC2CC2)c(n1)c3ccc(
    cc3)C(F)(F)F; Nc1nc(N)c(/C=C/C2CC2)c(n1)
    c3ccc(cc3)C(F)(F)F    		 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
    39658
    VFV
    CHEMBL3629567
    ZINC000098209524    		 34 C32 H23 F2 N5 O2 InChI=1S/C32H23F2N5O2/c33
    -26-13-10-21(11-14-26)25-
    12-15-27(28(34)18-25)29(1
    9-39-17-16-35-20-39)36-30
    (40)22-6-8-24(9-7-22)32-3
    8-37-31(41-32)23-4-2-1-3-
    5-23/h1-18,20,29H,19H2,(H
    ,36,40)/t29-/m0/s1;
    YTJXXDVLDUKYHV-LJAQVGFWSA-N    		 c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H
    ](Cn4ccnc4)c5ccc(cc5F)c6ccc(cc6)F; Fc1cc
    c(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4ccc(cc
    4)c5oc(nn5)c6ccccc6)c(F)c2; Fc1ccc(cc1)c
    2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc
    (nn5)c6ccccc6)c(F)c2; Fc1ccc(cc1)c2ccc(c
    (F)c2)C(NC(=O)c5ccc(c3nnc(o3)c4ccccc4)cc
    5)Cn6ccnc6; c1ccc(cc1)c2nnc(o2)c3ccc(cc3
    )C(=O)NC(Cn4ccnc4)c5ccc(cc5F)c6ccc(cc6)F    		 N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
    39659
    VFW    		 6 C22 H25 N5 O3 InChI=1S/C22H25N5O3/c1-3-
    18-6-4-5-7-20(18)30-14-22
    (29)26(13-21(28)23-2)12-1
    7-8-10-19(11-9-17)27-16-2
    4-15-25-27/h4-11,15-16H,3
    ,12-14H2,1-2H3,(H,23,28);
    DUJWKHCSHDYNGS-UHFFFAOYSA-N    		 CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC
    (=O)NC; CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2c
    cc(cc2)n3cncn3    		 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide
    39660
    VFX
    CHEMBL251694
    ZINC000000896698    		 1 C17 H27 N O2 InChI=1S/C17H27NO2/c1-18(
    2)13-16(17(19)11-5-4-6-12
    -17)14-7-9-15(20-3)10-8-1
    4/h7-10,16,19H,4-6,11-13H
    2,1-3H3/t16-/m0/s1;
    PNVNVHUZROJLTJ-INIZCTEOSA-N    		 COc1ccc(cc1)[C@H](CN(C)C)C2(O)CCCCC2; CN
    (C)C[C@@H](c1ccc(cc1)OC)C2(CCCCC2)O; OC1
    (CCCCC1)C(CN(C)C)c1ccc(OC)cc1; CN(C)CC(c
    1ccc(cc1)OC)C2(CCCCC2)O; COc1ccc(cc1)[CH
    ](CN(C)C)C2(O)CCCCC2    		 1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
    39661
    VFY    		 1 C16 H16 F3 N2 O4 InChI=1S/C16H16F3N2O4/c1-
    8-12(15(22)25-3)13(14(21(
    23)24)9(2)20-8)10-6-4-5-7
    -11(10)16(17,18)19/h4-7,1
    3,20,23H,1-3H3/t13-/m1/s1;
    XGEFGRAURZVVHS-CYBMUJFWSA-N    		 CC1=C([C@H](C(=C(N1)C)[N+](=O)[OH-])c2cc
    ccc2C(F)(F)F)C(=O)OC; CC1=C(C(C(=C(N1)C)
    [N+](=O)[OH-])c2ccccc2C(F)(F)F)C(=O)OC;
    COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)
    F)[N+]([OH-])=O)C; COC(=O)C1=C(C)NC(=C([
    C@@H]1c2ccccc2C(F)(F)F)[N+]([OH-])=O)C    		 methyl (4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
    39662
    VFZ
    CHEMBL4857986    		 52 C17 H16 Cl N5 O3 S InChI=1S/C17H16ClN5O3S/c1
    8-12-3-1-2-4-13(12)27-10-
    16(25)23(9-15-21-22-17(19
    )26-15)8-11-5-6-14(24)20-
    7-11/h1-7H,8-10H2,(H2,19,
    22)(H,20,24);
    YRQRMFRLHMFRAP-UHFFFAOYSA-N    		 Nc1oc(CN(CC2=CNC(=O)C=C2)C(=O)CSc3ccccc3
    Cl)nn1; c1ccc(c(c1)SCC(=O)N(Cc2nnc(o2)N)
    CC3=CNC(=O)C=C3)Cl    		 ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide
    39663
    VG0
    CHEMBL252458
    ZINC000016052608    		 1 C32 H48 N4 O3 InChI=1S/C32H48N4O3/c1-6-
    33-26-19-25(20-27(21-26)3
    6-17-11-15-30(36)38)31(39
    )35-28(18-24-13-8-7-9-14-
    24)29(37)22-34-32(4,5)16-
    10-12-23(2)3/h7-9,13-14,1
    9-21,23,28-29,33-34,37H,6
    ,10-12,15-18,22H2,1-5H3,(
    H,35,39)/t28-,29+/m0/s1;
    BNTVCVCCNARYIP-URLMMPGGSA-N    		 CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc
    3)C(CNC(C)(C)CCCC(C)C)O; CCNc1cc(cc(c1)C
    (=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)CCCC
    (C)C)N3CCCC3=O; CCNc1cc(cc(c1)N2CCCC2=O)
    C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC(C)(C)C
    CCC(C)C)O; CCNc1cc(cc(c1)C(=O)N[C@@H](Cc
    2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)N3CCCC
    3=O; O=C(NC(Cc1ccccc1)C(O)CNC(C)(C)CCCC(
    C)C)c2cc(cc(c2)N3C(=O)CCC3)NCC    		 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
    39664
    VG1    		 1 C6 H13 O12 P V InChI=1S/C6H12O9P.H2O.2O.
    V/c7-1-2-3(8)4(9)5(10)6(1
    4-2)15-16(11,12)13;;;;/h2
    -6,8-10H,1H2,(H2,11,12,13
    );1H2;;;/q-1;;;;+2/p-1/t2
    -,3-,4+,5-,6-;;;;/m1..../
    s1;
    SYRDAPWACIANBN-QMKHLHGBSA-M    		 O[CH]1[CH](O)[CH](CO[V](O)(=O)=O)O[CH](O
    [P](O)(O)=O)[CH]1O; O=P(OC1OC(C(O)C(O)C1
    O)CO[V](=O)(=O)O)(O)O; O[C@H]1[C@H](O)[C
    @@H](CO[V](O)(=O)=O)O[C@H](O[P](O)(O)=O)
    [C@@H]1O; C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)
    O)O[V](=O)(=O)O; C([C@@H]1[C@H]([C@@H]([
    C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O[V](=O)(
    =O)O    		 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE
    39665
    VG2
    CHEMBL253608
    DB08697
    ZINC000016052612    		 1 C22 H28 Cl N3 O2 InChI=1S/C22H28ClN3O2/c1-
    15-10-17(11-16(2)21(15)28
    -9-6-24)22(27)25-19-12-18
    (23)13-20(14-19)26-7-4-3-
    5-8-26/h10-14H,3-9,24H2,1
    -2H3,(H,25,27);
    JDYIYIRPQKMWMM-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3
    CCCCC3; O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(c
    c(Cl)c2)N3CCCCC3; Cc1cc(cc(C)c1OCCN)C(=O
    )Nc2cc(Cl)cc(c2)N3CCCCC3    		 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
    39666
    VG3
    CHEMBL402305
    ZINC000016052614    		 1 C31 H45 N3 O5 S InChI=1S/C31H45N3O5S/c1-3
    -4-11-19-40(38,39)27-18-1
    2-15-25(21-27)31(37)34-28
    (20-24-13-7-5-8-14-24)29(
    35)22-32-23(2)30(36)33-26
    -16-9-6-10-17-26/h5,7-8,1
    2-15,18,21,23,26,28-29,32
    ,35H,3-4,6,9-11,16-17,19-
    20,22H2,1-2H3,(H,33,36)(H
    ,34,37)/t23-,28-,29+/m0/s
    1;
    FBMGVFBNGKNQCB-WTWMYVDVSA-N    		 CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[C@@H](C
    c2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCC
    C3; CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[CH]
    (Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC
    3; CCCCCS(=O)(=O)c1cccc(c1)C(=O)NC(Cc2cc
    ccc2)C(CNC(C)C(=O)NC3CCCCC3)O; CCCCCS(=O
    )(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C
    @@H](CN[C@@H](C)C(=O)NC3CCCCC3)O; O=C(NC
    1CCCCC1)C(NCC(O)C(NC(=O)c2cccc(c2)S(=O)(
    =O)CCCCC)Cc3ccccc3)C    		 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
    39667
    VG4
    ZINC000038994181    		 1 C33 H44 N4 O5 InChI=1S/C33H44N4O5/c1-3-
    17-42-28-20-25(19-27(21-2
    8)37-16-10-15-31(37)39)33
    (41)36-29(18-24-11-6-4-7-
    12-24)30(38)22-34-23(2)32
    (40)35-26-13-8-5-9-14-26/
    h4,6-7,10-12,16,19-21,23,
    26,29-30,34,38H,3,5,8-9,1
    3-15,17-18,22H2,1-2H3,(H,
    35,40)(H,36,41)/t23-,29-,
    30+/m0/s1;
    OCMGZBXBWVXWRJ-KEPSJGTLSA-N    		 CCCOc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH]
    (O)CN[CH](C)C(=O)NC3CCCCC3)N4C=CCC4=O; C
    CCOc1cc(cc(c1)N2C=CCC2=O)C(=O)NC(Cc3cccc
    c3)C(CNC(C)C(=O)NC4CCCCC4)O; CCCOc1cc(cc
    (c1)N2C=CCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C
    @@H](CN[C@@H](C)C(=O)NC4CCCCC4)O; CCCOc1
    cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)
    CN[C@@H](C)C(=O)NC3CCCCC3)N4C=CCC4=O; O=
    C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cc(OCCC)cc
    (c2)N3C=CCC3=O)Cc4ccccc4)C    		 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
    39668
    VG5
    CHEMBL251862
    ZINC000028978361    		 2 C32 H45 N5 O4 InChI=1S/C32H45N5O4/c1-3-
    33-26-18-24(19-27(20-26)3
    7-16-10-15-30(37)39)32(41
    )36-28(17-23-11-6-4-7-12-
    23)29(38)21-34-22(2)31(40
    )35-25-13-8-5-9-14-25/h4,
    6-7,11-12,18-20,22,25,28-
    29,33-34,38H,3,5,8-10,13-
    17,21H2,1-2H3,(H,35,40)(H
    ,36,41)/t22-,28-,29+/m0/s
    1;
    ARWMRRUIIHCDKG-PWUSVURUSA-N    		 CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3
    ccccc3)[C@@H](CN[C@@H](C)C(=O)NC4CCCCC4)
    O; CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3cc
    ccc3)C(CNC(C)C(=O)NC4CCCCC4)O; CCNc1cc(c
    c(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](
    C)C(=O)NC3CCCCC3)N4CCCC4=O; O=C(NC1CCCCC
    1)C(NCC(O)C(NC(=O)c2cc(cc(c2)N3C(=O)CCC3
    )NCC)Cc4ccccc4)C; CCNc1cc(cc(c1)C(=O)N[C
    @@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)N
    C3CCCCC3)N4CCCC4=O    		 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
    39669
    VG6
    CHEMBL403429
    ZINC000016052618    		 1 C31 H35 F3 N4 O3 InChI=1S/C31H35F3N4O3/c1-
    2-36-25-16-23(17-26(18-25
    )38-13-7-12-29(38)40)30(4
    1)37-27(15-21-8-4-3-5-9-2
    1)28(39)20-35-19-22-10-6-
    11-24(14-22)31(32,33)34/h
    3-6,8-11,14,16-18,27-28,3
    5-36,39H,2,7,12-13,15,19-
    20H2,1H3,(H,37,41)/t27-,2
    8+/m0/s1;
    QPGDTFHILHXFBQ-WUFINQPMSA-N    		 CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@
    H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC4=O; CC
    Nc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3cc
    ccc3)[C@@H](CNCc4cccc(c4)C(F)(F)F)O; CCN
    c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)C
    NCc3cccc(c3)C(F)(F)F)N4CCCC4=O; FC(F)(F)
    c1cccc(c1)CNCC(O)C(NC(=O)c2cc(cc(c2)N3C(
    =O)CCC3)NCC)Cc4ccccc4; CCNc1cc(cc(c1)N2C
    CCC2=O)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)
    C(F)(F)F)O    		 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
    39670
    VG7
    CHEMBL252057
    ZINC000013133641    		 1 C29 H40 N4 O3 InChI=1S/C29H40N4O3/c1-2-
    30-24-17-22(18-25(19-24)3
    3-15-9-14-28(33)35)29(36)
    32-26(16-21-10-5-3-6-11-2
    1)27(34)20-31-23-12-7-4-8
    -13-23/h3,5-6,10-11,17-19
    ,23,26-27,30-31,34H,2,4,7
    -9,12-16,20H2,1H3,(H,32,3
    6)/t26-,27+/m0/s1;
    PVDHVIVUNLQJLY-RRPNLBNLSA-N    		 CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@
    H](O)CNC3CCCCC3)N4CCCC4=O; O=C(NC(Cc1ccc
    cc1)C(O)CNC2CCCCC2)c3cc(cc(c3)N4C(=O)CCC
    4)NCC; CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@
    @H](Cc3ccccc3)[C@@H](CNC4CCCCC4)O; CCNc1
    cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC
    3CCCCC3)N4CCCC4=O; CCNc1cc(cc(c1)N2CCCC2
    =O)C(=O)NC(Cc3ccccc3)C(CNC4CCCCC4)O    		 N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
    39671
    VG8
    ZINC000034285202    		 1 C30 H36 Cl N7 O2 InChI=1S/C30H36ClN7O2/c1-
    36-19-21-25(38-16-12-20(1
    3-17-38)37-14-6-3-7-15-37
    )11-10-24(27(21)29(36)39)
    33-28-22(31)18-32-30(35-2
    8)34-23-8-4-5-9-26(23)40-
    2/h4-5,8-11,18,20H,3,6-7,
    12-17,19H2,1-2H3,(H2,32,3
    3,34,35);
    CXZCUCWQLXRDJA-UHFFFAOYSA-N    		 CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4
    OC)Cl)N5CCC(CC5)N6CCCCC6; Clc1cnc(nc1Nc2
    ccc(c3c2C(=O)N(C)C3)N5CCC(N4CCCCC4)CC5)N
    c6ccccc6OC; COc1ccccc1Nc2ncc(Cl)c(Nc3ccc
    (N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2    		 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one
    39672
    VG9
    CHEMBL279679
    ZINC000003814952    		 3 C19 H24 N6 O2 InChI=1S/C19H24N6O2/c1-4-
    26-13-6-7-15(27-5-2)14(8-
    13)22-9-12-10-23-18-16(11
    (12)3)17(20)24-19(21)25-1
    8/h6-8,10,22H,4-5,9H2,1-3
    H3,(H4,20,21,23,24,25);
    KKMWDWUZXFYKLD-UHFFFAOYSA-N    		 CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c
    1; n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc
    3OCC; CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n
    3)N)N)OCC    		 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
    39673
    VGA
    DB08698
    ZINC000053194178    		 4 C22 H19 N3 O S InChI=1S/C22H19N3OS/c26-1
    6-13-25(14-16)22-21(19-11
    -6-12-27-19)24-20(15-7-2-
    1-3-8-15)17-9-4-5-10-18(1
    7)23-22/h1-12,16,21,26H,1
    3-14H2/t21-/m1/s1;
    BKSGACYTXOQQNI-OAQYLSRUSA-N    		 c1ccc(cc1)C2=N[C@@H](C(=Nc3c2cccc3)N4CC(
    C4)O)c5cccs5; c1ccc(cc1)C2=NC(C(=Nc3c2cc
    cc3)N4CC(C4)O)c5cccs5; O[C@H]1CN(C1)C2=N
    c3ccccc3C(=N[C@@H]2c4sccc4)c5ccccc5; O[C
    H]1CN(C1)C2=Nc3ccccc3C(=N[CH]2c4sccc4)c5
    ccccc5; N2=C(c4ccccc4N=C(N1CC(O)C1)C2c3s
    ccc3)c5ccccc5    		 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
    39674
    VGB
    ZINC000103559710    		 2 C19 H26 N3 O4 InChI=1S/C19H25N3O4/c1-2-
    15(24)21-16-18(26)17(25)1
    4(11-23)22-10-13(20-19(16
    )22)9-8-12-6-4-3-5-7-12/h
    3-7,10,14,16-18,23,25-26H
    ,2,8-9,11H2,1H3,(H,21,24)
    /p+1/t14-,16-,17-,18-/m1/
    s1;
    QLPMCDAONBPCJU-VDHUWJSZSA-O    		 O=C(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O
    )CO)CC; CCC(=O)N[C@H]1c2[nH]c(c[n+]2[C@@
    H]([C@H]([C@@H]1O)O)CO)CCc3ccccc3; CCC(=
    O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+
    ]2cc(CCc3ccccc3)[nH]c12; CCC(=O)N[CH]1[C
    H](O)[CH](O)[CH](CO)[n+]2cc(CCc3ccccc3)[
    nH]c12; CCC(=O)NC1c2[nH]c(c[n+]2C(C(C1O)
    O)CO)CCc3ccccc3    		 (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
    39675
    VGC
    CHEMBL1236660
    ZINC000038317700    		 1 C20 H21 N O2 S InChI=1S/C20H21NO2S/c1-21
    -15-12-16(20(22)23)24-19(
    15)17(13-8-4-2-5-9-13)18(
    21)14-10-6-3-7-11-14/h3,6
    -7,10-13H,2,4-5,8-9H2,1H3
    ,(H,22,23);
    BNIGSPMLDODEAJ-UHFFFAOYSA-N    		 O=C(O)c1sc2c(c(n(c2c1)C)c3ccccc3)C4CCCCC
    4; Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)
    =O; Cn1c2cc(sc2c(c1c3ccccc3)C4CCCCC4)C(=
    O)O    		 6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID
    39676
    VGD
    CHEMBL269158
    ZINC000005425419    		 6 C7 H6 Cl N3 InChI=1S/C7H6ClN3/c8-4-1-
    2-5-6(3-4)11-7(9)10-5/h1-
    3H,(H3,9,10,11);
    PDOCNPCPPLPXRV-UHFFFAOYSA-N    		 Clc2cc1c(nc(n1)N)cc2; Nc1[nH]c2cc(Cl)ccc
    2n1; c1cc2c(cc1Cl)[nH]c(n2)N    		 6-chloro-1H-benzimidazol-2-amine
    39677
    VGF
    CHEMBL484995
    ZINC000040943275    		 4 C20 H15 Cl2 N3 InChI=1S/C20H15Cl2N3/c21-
    16-10-9-13(11-17(16)22)12
    -25-19-15(14-5-2-1-3-6-14
    )7-4-8-18(19)24-20(25)23/
    h1-11H,12H2,(H2,23,24);
    JFVMZMBFRZPOFF-UHFFFAOYSA-N    		 Nc1nc2cccc(c3ccccc3)c2n1Cc4ccc(Cl)c(Cl)c
    4; c1ccc(cc1)c2cccc3c2n(c(n3)N)Cc4ccc(c(
    c4)Cl)Cl; Clc1ccc(cc1Cl)Cn2c3c(nc2N)cccc
    3c4ccccc4    		 1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE
    39678
    VGG
    CHEMBL1236661
    DB08699
    ZINC000022048123    		 3 C17 H21 N5 InChI=1S/C17H21N5/c1-11-6
    -5-7-12(8-11)9-13-14-15(1
    8)19-10-20-16(14)22(21-13
    )17(2,3)4/h5-8,10H,9H2,1-
    4H3,(H2,18,19,20);
    FYCOTGCSHZKHPR-UHFFFAOYSA-N    		 Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N;
    n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N
    ; Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1    		 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    39679
    VGH
    CHEMBL601719
    DB08865
    ZINC000035902489    		 11 C21 H22 Cl2 F N5 O InChI=1S/C21H22Cl2FN5O/c1
    -12(19-16(22)2-3-17(24)20
    (19)23)30-18-8-13(9-27-21
    (18)25)14-10-28-29(11-14)
    15-4-6-26-7-5-15/h2-3,8-1
    2,15,26H,4-7H2,1H3,(H2,25
    ,27)/t12-/m1/s1;
    KTEIFNKAUNYNJU-GFCCVEGCSA-N    		 Clc1ccc(F)c(Cl)c1C(Oc2cc(cnc2N)c3cnn(c3)
    C4CCNCC4)C; C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2
    cc(cnc2N)c3cnn(c3)C4CCNCC4; C[CH](Oc1cc(
    cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4C
    l; CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cn
    n(c3)C4CCNCC4; C[C@@H](Oc1cc(cnc1N)c2cnn
    (c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl    		 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;
    CRIZOTINIB
    39680
    VGI
    CHEMBL559638
    DB08701
    ZINC000003087488    		 4 C20 H15 Br N2 O3 InChI=1S/C20H15BrN2O3/c21
    -12-3-1-4-13(11-12)23-19(
    25)15-6-2-5-14-17(22-9-10
    -24)8-7-16(18(14)15)20(23
    )26/h1-8,11,22,24H,9-10H2;
    JZCUVYNOSDWORZ-UHFFFAOYSA-N    		 Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O
    )NCCO; c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(c
    cc4NCCO)C2=O; OCCNc1ccc2C(=O)N(C(=O)c3cc
    cc1c23)c4cccc(Br)c4    		 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione
    39681
    VGJ
    ZINC000004095679    		 1 C20 H40 O2 InChI=1S/C20H40O2/c1-16(2
    )9-6-10-17(3)11-7-12-18(4
    )13-8-14-19(5)15-20(21)22
    /h16-19H,6-15H2,1-5H3,(H,
    21,22)/t17-,18-,19+/m0/s1;
    RLCKHJSFHOZMDR-GBESFXJTSA-N    		 O=C(O)CC(CCCC(C)CCCC(C)CCCC(C)C)C; CC(C)
    CCC[CH](C)CCC[CH](C)CCC[CH](C)CC(O)=O; C
    C(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O; CC(C)C
    CC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CC(O)=O
    ; CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C
    )CC(=O)O    		 (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid
    39682
    VGK
    ZINC000037868449    		 1 C21 H20 N2 O5 InChI=1S/C21H20N2O5/c1-26
    -17-9-14(10-18(27-2)19(17
    )28-3)15-8-16(20(22)23-11
    -15)12-4-6-13(7-5-12)21(2
    4)25/h4-11H,1-3H3,(H2,22,
    23)(H,24,25);
    MWVUNZGIJWXHFJ-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)c2cc(cnc2N)c3cc(OC)c(OC)
    c(OC)c3; COc1cc(cc(c1OC)OC)c2cc(c(nc2)N)
    c3ccc(cc3)C(=O)O; COc1cc(cc(OC)c1OC)c2cn
    c(N)c(c2)c3ccc(cc3)C(O)=O    		 4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZOIC ACID
    39683
    VGL
    CHEMBL613
    ZINC000001081066    		 19 C5 H4 N2 O2 InChI=1S/C5H4N2O2/c8-5(9)
    4-3-6-1-2-7-4/h1-3H,(H,8,
    9);
    NIPZZXUFJPQHNH-UHFFFAOYSA-N    		 O=C(O)c1nccnc1; c1cnc(cn1)C(=O)O; OC(=O)
    c1cnccn1    		 PYRAZINE-2-CARBOXYLIC ACID;
    PYRAZINOIC ACID
    39684
    VGM
    CHEMBL600441
    ZINC000045370076    		 1 C19 H17 N3 O3 InChI=1S/C19H17N3O3/c1-25
    -17-9-13(6-7-16(17)23)14-
    8-15(18(20)22-10-14)11-2-
    4-12(5-3-11)19(21)24/h2-1
    0,23H,1H3,(H2,20,22)(H2,2
    1,24);
    MGGHBVJICDPMQM-UHFFFAOYSA-N    		 COc1cc(ccc1O)c2cnc(N)c(c2)c3ccc(cc3)C(N)
    =O; O=C(N)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)c
    (OC)c3; COc1cc(ccc1O)c2cc(c(nc2)N)c3ccc(
    cc3)C(=O)N    		 4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BENZAMIDE
    39685
    VGN
    ZINC000058649673    		 1 C21 H17 N O3 InChI=1S/C21H17NO3/c1-14(
    23)22-20-12-11-18(13-19(2
    0)21(24)25)17-9-7-16(8-10
    -17)15-5-3-2-4-6-15/h2-13
    H,1H3,(H,22,23)(H,24,25);
    XXPKIBVYLUEVCV-UHFFFAOYSA-N    		 O=C(O)c3cc(c2ccc(c1ccccc1)cc2)ccc3NC(=O)
    C; CC(=O)Nc1ccc(cc1C(O)=O)c2ccc(cc2)c3cc
    ccc3; CC(=O)Nc1ccc(cc1C(=O)O)c2ccc(cc2)c
    3ccccc3    		 2-ACETAMIDO-5-(4-PHENYLPHENYL)BENZOIC ACID
    39686
    VGO    		 5 C6 H11 N O5 InChI=1S/C6H11NO5/c8-4-3(
    5(9)10)1-7-2-6(4,11)12/h3
    -4,7-8,11-12H,1-2H2,(H,9,
    10)/t3-,4-/m0/s1;
    VJJFPBNJYGLWRR-IMJSIDKUSA-N    		 C1C(C(C(CN1)(O)O)O)C(=O)O; O[C@H]1[C@H](
    CNCC1(O)O)C(O)=O; O[CH]1[CH](CNCC1(O)O)C
    (O)=O; C1[C@@H]([C@@H](C(CN1)(O)O)O)C(=O
    )O    		 (3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
    39687
    VGP
    ZINC000066166947    		 4 C27 H28 O9 InChI=1S/C27H28O9/c1-5-12
    -8-15-19(17(9-12)33-3)14-
    10-18(34-4)21-16(29)7-6-1
    3(20(21)25(14)36-27(15)32
    )26-23(31)22(30)24(35-26)
    11(2)28/h5-11,22-24,26-32
    H,1H2,2-4H3/t11-,22-,23-,
    24+,26-,27-/m1/s1;
    YVGUIYUDGGDTSX-ZDRXMRRKSA-N    		 CC(C1C(C(C(O1)c2ccc(c3c2c4c(cc3OC)-c5c(c
    c(cc5OC)C=C)C(O4)O)O)O)O)O; COc1cc(C=C)c
    c2[CH](O)Oc3c(cc(OC)c4c(O)ccc([CH]5O[CH]
    ([CH](C)O)[CH](O)[CH]5O)c34)c12; COc1cc(
    C=C)cc2[C@H](O)Oc3c(cc(OC)c4c(O)ccc([C@H
    ]5O[C@@H]([C@@H](C)O)[C@H](O)[C@H]5O)c34
    )c12; OC1C(OC(C(O)C)C1O)c5c4c3OC(O)c2cc(
    \C=C)cc(OC)c2c3cc(OC)c4c(O)cc5; C[C@H]([
    C@H]1[C@@H]([C@H]([C@H](O1)c2ccc(c3c2c4c
    (cc3OC)-c5c(cc(cc5OC)C=C)[C@@H](O4)O)O)O
    )O)O    		 (1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galactitol;
    pregilvocarcin V
    39688
    VGQ
    CHEMBL4857000    		 6 C19 H15 Cl N4 O3 S InChI=1S/C19H15ClN4O3S/c2
    0-15-3-1-2-4-16(15)28-12-
    18(25)24(11-17-22-23-19(2
    6)27-17)10-14-7-5-13(9-21
    )6-8-14/h1-8H,10-12H2,(H,
    23,26);
    NBNRDDVQRANCKW-UHFFFAOYSA-N    		 Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3C
    l)nn1; c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#
    N)Cc3nnc(o3)O)Cl    		 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
    39689
    VGS
    CHEMBL23579
    ZINC000013471993    		 2 C7 H12 N4 O3 S2 InChI=1S/C7H12N4O3S2/c1-7
    (2,3)4(12)9-5-10-11-6(15-
    5)16(8,13)14/h1-3H3,(H2,8
    ,13,14)(H,9,10,12);
    FNKGYWFCFILCJW-UHFFFAOYSA-N    		 CC(C)(C(Nc1nnc(S(N)(=O)=O)s1)=O)C; CC(C)
    (C)C(=O)Nc1nnc(s1)S(=O)(=O)N; CC(C)(C)C(
    =O)Nc1sc(nn1)[S](N)(=O)=O    		 2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
    39690
    VGT    		 2 C15 H17 N O3 S2 Se InChI=1S/C15H17NO3S2Se/c1
    6-21(18,19)14-8-6-13(7-9-
    14)20-10-12(17)11-22-15-4
    -2-1-3-5-15/h1-9,12,17H,1
    0-11H2,(H2,16,18,19)/t12-
    /m1/s1;
    QKCBBWIKTLMXPY-GFCCVEGCSA-N    		 c1ccc(cc1)[Se]C[C@@H](CSc2ccc(cc2)S(=O)(
    =O)N)O; c1ccc(cc1)[Se]CC(CSc2ccc(cc2)S(=
    O)(=O)N)O; N[S](=O)(=O)c1ccc(SC[CH](O)C[
    Se]c2ccccc2)cc1; N[S](=O)(=O)c1ccc(SC[C@
    @H](O)C[Se]c2ccccc2)cc1    		 4-((2-hydroxy-3-(phenylselanyl)propyl)thio)benzenesulfonamide
    39691
    VGU    		 1 C9 H8 N2 O3 InChI=1S/C9H8N2O3/c12-8(1
    1-14)6-10-9(13)7-4-2-1-3-
    5-7/h1-6,14H,(H,11,12)/b1
    0-6+;
    FOKIIJXZYLWKMI-UXBLZVDNSA-N    		 c1ccc(cc1)C(=O)N=CC(=O)NO; c1ccc(cc1)C(=
    O)/N=C/C(=O)NO; O=C(/N=C/C(=O)NO)c1ccccc
    1; ONC(=O)C=NC(=O)c1ccccc1    		 N-[(1E)-2-(hydroxyamino)-2-oxoethylidene]benzamide
    39692
    VGV
    CHEMBL4739913    		 6 C9 H14 N4 O3 S2 InChI=1S/C9H14N4O3S2/c10-
    18(15,16)9-13-12-8(17-9)1
    1-7(14)6-4-2-1-3-5-6/h6H,
    1-5H2,(H2,10,15,16)(H,11,
    12,14);
    JZWSZGVTKNYBGX-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(NC(=O)C2CCCCC2)nn1; C2C
    C(C(=O)Nc1nnc(S(N)(=O)=O)s1)CCC2; C1CCC(
    CC1)C(=O)Nc2nnc(s2)S(=O)(=O)N    		 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
    39693
    VGW
    CHEMBL5081944    		 1 C26 H24 Cl N7 O InChI=1S/C26H24ClN7O/c1-2
    6(2,25-30-13-16(14-31-25)
    15-4-5-15)33-21-11-23(35)
    34(3)22-7-6-17(10-18(21)2
    2)32-20-8-9-29-24(27)19(2
    0)12-28/h6-11,13-15,33H,4
    -5H2,1-3H3,(H,29,32);
    NSEPTCJLWMVQFB-UHFFFAOYSA-N    		 CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc
    (cc4)Nc5ccnc(c5C#N)Cl)C; CN1C(=O)C=C(NC(
    C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C
    #N)ccc14    		 2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
    39694
    VGX    		 4 C4 H6 O4 InChI=1S/C4H6O4/c5-2-1-3(
    6)4(7)8/h5H,1-2H2,(H,7,8);
    PUWWONYMIXRVQF-UHFFFAOYSA-N    		 C(CC(=O)C(O)=O)O; C(CO)C(=O)C(=O)O; OCCC
    (=O)C(O)=O    		 4-hydroxy-2-oxobutanoic acid
    39695
    VGY
    CHEMBL4787001    		 3 C24 H22 Cl F N4 O InChI=1S/C24H22ClFN4O/c1-
    14(17-6-4-5-7-20(17)26)30
    -22-18-10-15(8-9-21(18)27
    -13-19(22)25)16-11-28-23(
    29-12-16)24(2,3)31/h4-14,
    31H,1-3H3,(H,27,30)/t14-/
    m1/s1;
    TZXWJHVVESOPPE-CQSZACIVSA-N    		 C[C@H](c1ccccc1F)Nc2c3cc(ccc3ncc2Cl)c4cn
    c(nc4)C(C)(C)O; C[C@@H](Nc1c(Cl)cnc2ccc(
    cc12)c3cnc(nc3)C(C)(C)O)c4ccccc4F; C[CH]
    (Nc1c(Cl)cnc2ccc(cc12)c3cnc(nc3)C(C)(C)O
    )c4ccccc4F; n1c(C(C)(C)O)ncc(c1)c3cc4c(N
    C(C)c2c(cccc2)F)c(Cl)cnc4cc3; CC(c1ccccc
    1F)Nc2c3cc(ccc3ncc2Cl)c4cnc(nc4)C(C)(C)O    		 2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
    39696
    VGZ
    ZINC000000030069    		 2 C16 H16 N2 O3 InChI=1S/C16H16N2O3/c1-11
    (19)17-13-9-7-12(8-10-13)
    16(20)18-14-5-3-4-6-15(14
    )21-2/h3-10H,1-2H3,(H,17,
    19)(H,18,20);
    JJUACWJXQYGXEQ-UHFFFAOYSA-N    		 COc1ccccc1NC(=O)c2ccc(NC(C)=O)cc2; CC(=O
    )Nc1ccc(cc1)C(=O)Nc2ccccc2OC    		 4-acetamido-~{N}-(2-methoxyphenyl)benzamide
    39697
    VH0
    ZINC000098209525    		 0 C8 H13 N5 O2 InChI=1S/C8H13N5O2/c9-2-5
    -4-13(12-11-5)6-1-7(8(14)
    15)10-3-6/h4,6-7,10H,1-3,
    9H2,(H,14,15)/t6-,7-/m0/s
    1;
    JFEVBUPMGGCXQM-BQBZGAKWSA-N    		 c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CN; NCc1
    cn(nn1)[CH]2CN[CH](C2)C(O)=O; c1c(nnn1C2
    CC(NC2)C(=O)O)CN; O=C(O)C2NCC(n1nnc(c1)C
    N)C2; NCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)
    =O    		 (2S,4S)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
    39698
    VH1    		 1 C19 H13 N2 O5 S InChI=1S/C19H14N2O5S/c20-
    13-6-4-11(5-7-13)10-21-18
    (22)15-3-1-2-12-8-14(27(2
    4,25)26)9-16(17(12)15)19(
    21)23/h1-9H,10,20H2,(H,24
    ,25,26)/p-1;
    DTGCLOCEXRIHBE-UHFFFAOYSA-M    		 Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S]
    (O)(=O)=O)cc1; c1cc2cc(cc3c2c(c1)C(=O)N(
    C3=O)Cc4ccc(cc4)N)S(=O)(=O)O    		 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE
    39699
    VH2
    ZINC000095920912    		 1 C20 H15 Br N2 O3 S2 InChI=1S/C20H15BrN2O3S2/c
    21-15-10-8-13(9-11-15)12-
    17-19(24)22-20(27-17)23-2
    8(25,26)18-7-3-5-14-4-1-2
    -6-16(14)18/h1-11,24H,12H
    2,(H,22,23);
    ULFLIVGUMGQSSF-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4c
    cc(cc4)Br)O; Oc1nc(N[S](=O)(=O)c2cccc3cc
    ccc23)sc1Cc4ccc(Br)cc4    		 N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL]NAPHTHALENE-1-SULFONAMIDE;
    PITSTOP 2
    39700
    VH3    		 4 C28 H36 F2 N4 O5 S InChI=1S/C28H36F2N4O5S/c1
    -14(17-10-19(29)18(11-21(
    17)39-6)22-15(2)31-13-40-
    22)32-24(36)20-9-16(35)12
    -34(20)25(37)23(27(3,4)5)
    33-26(38)28(30)7-8-28/h10
    -11,13-14,16,20,23,35H,7-
    9,12H2,1-6H3,(H,32,36)(H,
    33,38)/t14-,16+,20-,23+/m
    0/s1;
    PWPAOVSRKMPDRI-SKSOZTCFSA-N    		 Cc1c(scn1)c2cc(c(cc2F)[C@H](C)NC(=O)[C@@
    H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C
    4(CC4)F)O)OC; Cc1c(scn1)c2cc(c(cc2F)C(C)
    NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(C
    C4)F)O)OC; COc1cc(c(F)cc1[CH](C)NC(=O)[C
    H]2C[CH](O)CN2C(=O)[CH](NC(=O)C3(F)CC3)C
    (C)(C)C)c4scnc4C; COc1cc(c(F)cc1[C@H](C)
    NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC
    (=O)C3(F)CC3)C(C)(C)C)c4scnc4C    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    39701
    VH4
    CHEMBL4852189    		 2 C22 H29 F N4 O2 InChI=1S/C22H29FN4O2/c1-2
    2(2,29)16-6-8-18(9-7-16)2
    5-21(28)26-11-10-20-15(14
    -26)13-24-27(20)19-5-3-4-
    17(23)12-19/h3-5,12-13,16
    ,18,29H,6-11,14H2,1-2H3,(
    H,25,28)/t16-,18-;
    APPNXGOPROLJQR-SAABIXHNSA-N    		 CC(C)(O)[CH]1CC[CH](CC1)NC(=O)N2CCc3n(nc
    c3C2)c4cccc(F)c4; CC(C)(O)[C@@H]1CC[C@H]
    (CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4; C
    C(C)(C1CCC(CC1)NC(=O)N2CCc3c(cnn3c4cccc(
    c4)F)C2)O; C1C(CCC(C(C)(O)C)C1)NC(=O)N2C
    Cc3c(C2)cnn3c4cccc(c4)F    		 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
    39702
    VH5
    CHEMBL5090408    		 1 C20 H19 Cl N6 O InChI=1S/C20H19ClN6O/c1-2
    6-6-8-27(9-7-26)18-11-19(
    28)25-16-3-2-13(10-14(16)
    18)24-17-4-5-23-20(21)15(
    17)12-22/h2-5,10-11H,6-9H
    2,1H3,(H,23,24)(H,25,28);
    SYEISTIQVVVHKQ-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(
    c4C#N)Cl; CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4
    ccnc(Cl)c4C#N)cc23    		 2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
    39703
    VH6    		 1 C28 H54 N8 InChI=1S/C28H54N8/c1-9-29
    -15-17-31-13-3-21-35(23-1
    9-33-11-1)25-27-5-7-28(8-
    6-27)26-36-22-4-14-32-18-
    16-30-10-2-12-34-20-24-36
    /h5-8,29-34H,1-4,9-26H2;
    YIQPUIGJQJDJOS-UHFFFAOYSA-N    		 C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)
    CCCNC1; c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CC
    CNCCNCCCNCC3; C1CNCCNCCCN(CCNC1)Cc2ccc(C
    N3CCCNCCNCCCNCC3)cc2    		 Plerixafor;
    1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane);
    AMD3100
    39704
    VH7
    CHEMBL4864805    		 2 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-23
    (2,28)18-9-11-19(12-10-18
    )24-22(27)17-8-13-21-25-2
    0(15-26(21)14-17)16-6-4-3
    -5-7-16/h3-8,13-15,18-19,
    28H,9-12H2,1-2H3,(H,24,27
    )/t18-,19-;
    GOQZMCCBUBCPNK-WGSAOQKQSA-N    		 CC(C)(C1CCC(CC1)NC(=O)c2ccc3nc(cn3c2)c4c
    cccc4)O; CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=
    O)c2ccc3nc(cn3c2)c4ccccc4; C1C(CCC(C(C)(
    O)C)C1)NC(=O)c4ccc2n(cc(n2)c3ccccc3)c4;
    CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2ccc3nc(c
    n3c2)c4ccccc4    		 N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
    39705
    VH8
    CHEMBL5080163    		 1 C18 H15 Cl N6 O2 InChI=1S/C18H15ClN6O2/c1-
    21-17(27)9-23-15-7-16(26)
    25-13-3-2-10(6-11(13)15)2
    4-14-4-5-22-18(19)12(14)8
    -20/h2-7H,9H2,1H3,(H,21,2
    7)(H,22,24)(H2,23,25,26);
    KFQFCTJGGHXAIT-UHFFFAOYSA-N    		 CNC(=O)CNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3
    C#N)Cl; CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc
    (Cl)c3C#N)cc12    		 2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-ethanamide;
    2-[[6-[(2-chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylacetamide;
    135386617
    39706
    VH9
    ZINC000012359726    		 1 C11 H16 F N O InChI=1S/C11H16FNO/c1-8(2
    )13-7-11(14)9-3-5-10(12)6
    -4-9/h3-6,8,11,13-14H,7H2
    ,1-2H3/t11-/m0/s1;
    ICFWAKHBPUVWHZ-NSHDSACASA-N    		 CC(C)NCC(c1ccc(cc1)F)O; CC(C)NC[C@@H](c1
    ccc(cc1)F)O; CC(C)NC[C@H](O)c1ccc(F)cc1;
    OC(CNC(C)C)c1ccc(F)cc1; CC(C)NC[CH](O)c
    1ccc(F)cc1    		 (1R)-1-(4-fluorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
    39707
    VHA
    CHEMBL1939371
    ZINC000073224290    		 1 C21 H21 N3 O2 S InChI=1S/C21H21N3O2S/c1-1
    4-7-8-16-12-18(14)19-13-2
    0(24-21(22)23-19)27-17-6-
    4-5-15(11-17)25-9-2-3-10-
    26-16/h4-8,11-13H,2-3,9-1
    0H2,1H3,(H2,22,23,24);
    ZRQBUFWZLIUDMG-UHFFFAOYSA-N    		 Cc1ccc2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCC
    O2; n1c2c4c(ccc(OCCCCOc3cccc(Sc(nc1N)c2)
    c3)c4)C; Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)
    n4)c1c2)c3    		 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
    39708
    VHB
    CHEMBL5080619    		 1 C19 H13 Cl N6 O InChI=1S/C19H13ClN6O/c1-2
    6-10-11(9-23-26)13-7-18(2
    7)25-16-3-2-12(6-14(13)16
    )24-17-4-5-22-19(20)15(17
    )8-21/h2-7,9-10H,1H3,(H,2
    2,24)(H,25,27);
    SDOMHVYWCBCKFI-UHFFFAOYSA-N    		 Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c
    4C#N)Cl; Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4cc
    nc(Cl)c4C#N)cc23    		 2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
    39709
    VHC
    CHEMBL1939374
    ZINC000082158382    		 1 C22 H22 N4 O2 S InChI=1S/C22H22N4O2S/c1-1
    3-9-14(2)18-11-17(13)19-1
    2-20(26-22(23)25-19)29-16
    -6-3-5-15(10-16)28-8-4-7-
    24-21(18)27/h3,5-6,9-12H,
    4,7-8H2,1-2H3,(H,24,27)(H
    2,23,25,26);
    HDKDXSZAJVZYLD-UHFFFAOYSA-N    		 Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N
    )n4)c3; O=C2NCCCOc4cccc(Sc3nc(nc(c1c(cc(
    c2c1)C)C)c3)N)c4; Cc1cc(c2cc1-c3cc(nc(n3
    )N)Sc4cccc(c4)OCCCNC2=O)C    		 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one
    39710
    VHD
    CHEMBL1215467
    ZINC000036475913    		 2 C18 H19 N O3 InChI=1S/C18H19NO3/c1-11(
    2)14-7-15(17(21)8-16(14)2
    0)18(22)19-9-12-5-3-4-6-1
    3(12)10-19/h3-8,11,20-21H
    ,9-10H2,1-2H3;
    DPKGPEGXWFTAIR-UHFFFAOYSA-N    		 CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccccc3C2; O
    =C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccccc2C3; CC
    (C)c1cc(c(O)cc1O)C(=O)N2Cc3ccccc3C2    		 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL
    39711
    VHE
    CHEMBL1939379
    ZINC000043200420    		 2 C19 H23 N5 O2 S InChI=1S/C19H23N5O2S/c1-1
    1-8-12(2)14-9-13(11)15-10
    -17(24-19(20)23-15)27-7-4
    -16(25)21-5-3-6-22-18(14)
    26/h8-10H,3-7H2,1-2H3,(H,
    21,25)(H,22,26)(H2,20,23,
    24);
    OMFBVBRFVYLRQT-UHFFFAOYSA-N    		 Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc3cc2nc(N
    )n3; O=C3NCCCNC(=O)CCSc1nc(nc(c1)c2cc3c(
    cc2C)C)N; Cc1cc(c2cc1-c3cc(nc(n3)N)SCCC(
    =O)NCCCNC2=O)C    		 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione
    39712
    VHF    		 0 C5 H10 N O7 P InChI=1S/C5H10NO7P/c6-3(5
    (8)9)1-2-4(7)13-14(10,11)
    12/h3H,1-2,6H2,(H,8,9)(H2
    ,10,11,12)/t3-/m0/s1;
    PJRXVIJAERNUIP-VKHMYHEASA-N    		 N[CH](CCC(=O)O[P](O)(O)=O)C(O)=O; C(CC(=
    O)OP(=O)(O)O)C(C(=O)O)N; C(CC(=O)OP(=O)(
    O)O)[C@@H](C(=O)O)N; N[C@@H](CCC(=O)O[P]
    (O)(O)=O)C(O)=O    		 (2~{S})-2-azanyl-5-oxidanylidene-5-phosphonooxy-pentanoic acid
    39713
    VHG    		 2 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,19,34-35H,2,7,9-15H
    2,1,3-6H3,(H,37,42)(H,38,
    39)(H,40,41)/t19-/m0/s1;
    HLNBFSQHDRNIJH-IBGZPJMESA-N    		 CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4
    C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=
    O)[CH]1C; CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=N
    C(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=
    O)c2C)NC(=O)[C@H]1C; CCC1=C(NC(=O)[C@H]1
    C)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=
    O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O)C; CCC1
    =C(NC(=O)C1C)Cc2c(c(c([nH]2)Cc3c(c(c([nH
    ]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=
    O)O)C    		 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{S})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    39714
    VHH
    ZINC000095921434    		 4 C12 H20 N2 O3 S InChI=1S/C12H20N2O3S/c1-1
    3-8-7-18-9(5-3-4-6-10(15)
    16)11(8)14(2)12(13)17/h8-
    9,11H,3-7H2,1-2H3,(H,15,1
    6)/t8-,9-,11-/m0/s1;
    PECDAVNFXWSGFV-QXEWZRGKSA-N    		 CN1[CH]2CS[CH](CCCCC(O)=O)[CH]2N(C)C1=O;
    CN1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2N(C)
    C1=O; CN1[C@H]2CS[C@H]([C@H]2N(C1=O)C)CC
    CCC(=O)O; O=C(O)CCCCC1SCC2N(C(=O)N(C12)C
    )C; CN1C2CSC(C2N(C1=O)C)CCCCC(=O)O    		 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
    39715
    VHI
    ZINC000095920869    		 4 C18 H22 N2 O5 S InChI=1S/C18H22N2O5S/c21-
    15(22)9-5-4-8-14-16-13(11
    -26-14)20(17(23)19-16)18(
    24)25-10-12-6-2-1-3-7-12/
    h1-3,6-7,13-14,16H,4-5,8-
    11H2,(H,19,23)(H,21,22)/t
    13-,14-,16-/m0/s1;
    BWNGWJMPVBQLHD-DZKIICNBSA-N    		 c1ccc(cc1)COC(=O)N2C3CSC(C3NC2=O)CCCCC(=
    O)O; c1ccc(cc1)COC(=O)N2[C@H]3CS[C@H]([C
    @H]3NC2=O)CCCCC(=O)O; O=C(O)CCCCC2SCC3N(
    C(=O)OCc1ccccc1)C(=O)NC23; OC(=O)CCCC[C@
    @H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OCc3cccc
    c3; OC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C
    (=O)OCc3ccccc3    		 5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid
    39716
    VHJ    		 1 C29 H38 N4 O6 InChI=1S/C29H38N4O6/c1-19
    (2)25(33-29(38)39-18-21-1
    1-7-4-8-12-21)28(37)32-24
    (15-20-9-5-3-6-10-20)27(3
    6)31-23(17-34)16-22-13-14
    -30-26(22)35/h3-12,19,22-
    25,34H,13-18H2,1-2H3,(H,3
    0,35)(H,31,36)(H,32,37)(H
    ,33,38)/t22-,23-,24-,25-/
    m0/s1;
    AGWXCVPSNAWKHO-QORCZRPOSA-N    		 c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)
    =O)CO)=O)Cc3ccccc3)C(C)C)=O; CC(C)[C@@H]
    (C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C
    @@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3; CC(C)C
    (C(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO
    )NC(=O)OCc3ccccc3; CC(C)[CH](NC(=O)OCc1c
    cccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO
    )C[CH]3CCNC3=O; CC(C)[C@H](NC(=O)OCc1ccc
    cc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C
    O)C[C@@H]3CCNC3=O    		 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide
    39717
    VHK
    CHEMBL5079963    		 1 C17 H14 Cl N5 O InChI=1S/C17H14ClN5O/c1-2
    -20-15-8-16(24)23-13-4-3-
    10(7-11(13)15)22-14-5-6-2
    1-17(18)12(14)9-19/h3-8H,
    2H2,1H3,(H,21,22)(H2,20,2
    3,24);
    HQTXWNXINXRBIU-UHFFFAOYSA-N    		 CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
    ; CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)
    Cl    		 2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
    39718
    VHL    		 2 C9 H6 N4 O3 Re InChI=1S/2C3H3N2.3CO.Re/c
    2*1-2-5-3-4-1;3*1-2;/h2*1
    -3H;;;;/q2*-1;;;;+3;
    MWUHNOZKPZGOSW-UHFFFAOYSA-N    		 [C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1cc
    nc1)n2ccnc2; c1cn(cn1)[Re+]([C-]#[O+])([
    C-]#[O+])([C-]#[O+])n2ccnc2    		 Tricarbonyl di(imidazole) rhenium(I);
    di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)
    39719
    VHM    		 1 C29 H44 N4 O6 InChI=1S/C29H44N4O6/c1-19
    (2)25(33-29(38)39-18-21-1
    1-7-4-8-12-21)28(37)32-24
    (15-20-9-5-3-6-10-20)27(3
    6)31-23(17-34)16-22-13-14
    -30-26(22)35/h4,7-8,11-12
    ,19-20,22-25,34H,3,5-6,9-
    10,13-18H2,1-2H3,(H,30,35
    )(H,31,36)(H,32,37)(H,33,
    38)/t22-,23-,24-,25-/m0/s
    1;
    LMWONCCZCSKLCL-QORCZRPOSA-N    		 CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC
    2=O)CO)NC(=O)OCc3ccccc3; CC(C)[C@@H](C(=
    O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]
    2CCNC2=O)CO)NC(=O)OCc3ccccc3; CC(C)[C@H]
    (NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2
    )C(=O)N[C@H](CO)C[C@@H]3CCNC3=O; CC(C)[C
    H](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2
    )C(=O)N[CH](CO)C[CH]3CCNC3=O; c1ccc(cc1)
    COC(NC(C(C)C)C(=O)NC(C(NC(CC2C(NCC2)=O)C
    O)=O)CC3CCCCC3)=O    		 N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    39720
    VHN
    CHEMBL5075468    		 1 C19 H17 Cl N6 O2 InChI=1S/C19H17ClN6O2/c1-
    10(19(28)22-2)24-16-8-17(
    27)26-14-4-3-11(7-12(14)1
    6)25-15-5-6-23-18(20)13(1
    5)9-21/h3-8,10H,1-2H3,(H,
    22,28)(H,23,25)(H2,24,26,
    27)/t10-/m0/s1;
    CWFHDWACYRWCLF-JTQLQIEISA-N    		 CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc
    (c3C#N)Cl; CNC(=O)[C@H](C)NC1=CC(=O)Nc2c
    cc(Nc3ccnc(Cl)c3C#N)cc12; CNC(=O)[CH](C)
    NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12;
    C[C@@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc
    3ccnc(c3C#N)Cl    		 (2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide;
    (2S)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
    39721
    VHO
    ZINC000032942957    		 3 C11 H12 F N O2 InChI=1S/C11H12FNO2/c12-8
    -2-1-3-10(6-8)15-7-11(14)
    13-9-4-5-9/h1-3,6,9H,4-5,
    7H2,(H,13,14);
    KWLDKDIUPHEWRJ-UHFFFAOYSA-N    		 c1cc(cc(c1)F)OCC(=O)NC2CC2; Fc1cccc(OCC(
    =O)NC2CC2)c1; O=C(COc1cccc(F)c1)NC1CC1    		 N-cyclopropyl-2-(3-fluorophenoxy)acetamide
    39722
    VHP    		 1 C29 H46 N4 O7 InChI=1S/C29H46N4O7/c1-18
    (2)14-23(26(36)31-22(16-3
    4)15-21-12-13-30-25(21)35
    )32-27(37)24(19(3)40-29(4
    ,5)6)33-28(38)39-17-20-10
    -8-7-9-11-20/h7-11,18-19,
    21-24,34H,12-17H2,1-6H3,(
    H,30,35)(H,31,36)(H,32,37
    )(H,33,38)/t19-,21+,22+,2
    3+,24+/m1/s1;
    AWESOLQTDOBPDY-FFYZIMEISA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N
    [C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc
    c2)OC(C)(C)C; CC(C)C[CH](NC(=O)[CH](NC(=
    O)OCc1ccccc1)[CH](C)OC(C)(C)C)C(=O)N[CH]
    (CO)C[CH]2CCNC2=O; CC(C)C[C@H](NC(=O)[C@
    @H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)
    C(=O)N[C@H](CO)C[C@@H]2CCNC2=O; c1ccc(cc
    1)COC(NC(C(=O)NC(C(=O)NC(CC2C(NCC2)=O)CO
    )CC(C)C)C(C)OC(C)(C)C)=O; CC(C)CC(C(=O)N
    C(CC1CCNC1=O)CO)NC(=O)C(C(C)OC(C)(C)C)NC
    (=O)OCc2ccccc2    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    39723
    VHQ
    CHEMBL5084602    		 1 C16 H11 Cl N4 O InChI=1S/C16H11ClN4O/c1-2
    1-14-4-3-11(8-10(14)2-5-1
    5(21)22)20-13-6-7-19-16(1
    7)12(13)9-18/h2-8H,1H3,(H
    ,19,20);
    LTKFHNPECDMZIC-UHFFFAOYSA-N    		 CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12;
    CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl    		 2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile
    39724
    VHR    		 6 C8 H5 Fe2 N4 O3 S2 InChI=1S/C2H5NS2.3CN.3CO.
    2Fe/c4-1-3-2-5;6*1-2;;/h3
    H,1-2H2;;;;;;;;/q;3*-1;;;
    ;2*+1;
    HYISCADUGULYSY-UHFFFAOYSA-N    		 C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)(
    [C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]; O=C1
    [Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C
    -]#[O+].[C-]#[O+]    		 Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)
    39725
    VHS
    CHEMBL1825141
    ZINC000035902488    		 1 C21 H22 Cl2 F N5 O InChI=1S/C21H22Cl2FN5O/c1
    -12(19-16(22)2-3-17(24)20
    (19)23)30-18-8-13(9-27-21
    (18)25)14-10-28-29(11-14)
    15-4-6-26-7-5-15/h2-3,8-1
    2,15,26H,4-7H2,1H3,(H2,25
    ,27)/t12-/m0/s1;
    KTEIFNKAUNYNJU-LBPRGKRZSA-N    		 C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c
    (Cl)ccc(F)c4Cl; C[CH](Oc1cc(cnc1N)c2cnn(
    c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl; CC(c1c(cc
    c(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC
    4; Clc1ccc(F)c(Cl)c1C(Oc4cc(c2cn(nc2)C3C
    CNCC3)cnc4N)C; C[C@@H](c1c(ccc(c1Cl)F)Cl
    )Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4    		 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE;
    S-CRIZOTINIB
    39726
    VHT
    CHEMBL3288829
    ZINC000169352017    		 1 C19 H16 F2 N4 O5 InChI=1S/C19H16F2N4O5/c1-
    30-14(26)9-23-16-12-3-2-6
    -22-17(12)25(29)19(28)15(
    16)18(27)24-8-10-4-5-11(2
    0)7-13(10)21/h2-7,23,29H,
    8-9H2,1H3,(H,24,27);
    DPDVGSIUVKMEDW-UHFFFAOYSA-N    		 COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N
    (O)c3ncccc13; COC(=O)CNC1=C(C(=O)N(c2c1c
    ccn2)O)C(=O)NCc3ccc(cc3F)F    		 methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
    39727
    VHU    		 4 C29 H28 N4 O5 InChI=1S/C29H28N4O5/c1-18
    (34)33-10-4-6-20(17-33)28
    (36)31-11-13-32(14-12-31)
    29(37)25-15-19-5-2-8-22(2
    6(19)38-25)21-7-3-9-23-24
    (21)16-30-27(23)35/h2-3,5
    ,7-9,15-16,20H,4,6,10-14,
    17H2,1H3/t20-/m0/s1;
    WEKQAAWIQMMXNF-FQEVSTJZSA-N    		 CC(=O)N1CCCC(C1)C(=O)N2CCN(CC2)C(=O)c3cc
    4cccc(c4o3)c5cccc6c5C=NC6=O; CC(=O)N1CCC
    C(C1)C(=O)N1CCN(CC1)C(=O)c1cc2cccc(c2o1)
    c1cccc2C(=O)N=Cc21; CC(=O)N1CCC[CH](C1)C
    (=O)N2CCN(CC2)C(=O)c3oc4c(cccc4c5cccc6C(
    =O)N=Cc56)c3; CC(=O)N1CCC[C@@H](C1)C(=O)
    N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C
    =NC6=O; CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(
    CC2)C(=O)c3oc4c(cccc4c5cccc6C(=O)N=Cc56)
    c3    		 (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one
    39728
    VHV    		 1 C26 H40 N4 O6 InChI=1S/C26H40N4O6/c1-16
    (2)12-21(24(33)28-20(14-3
    1)13-19-10-11-27-23(19)32
    )29-25(34)22(17(3)4)30-26
    (35)36-15-18-8-6-5-7-9-18
    /h5-9,16-17,19-22,31H,10-
    15H2,1-4H3,(H,27,32)(H,28
    ,33)(H,29,34)(H,30,35)/t1
    9-,20-,21-,22-/m0/s1;
    GLZAWCKOCLSXEU-CMOCDZPBSA-N    		 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc
    1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O;
    CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C
    (C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)C
    C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)C)NC
    (=O)OCc2ccccc2; CC(C)C[C@@H](C(=O)N[C@@H
    ](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C(C)C)N
    C(=O)OCc2ccccc2; c1ccc(cc1)COC(NC(C(C)C)
    C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)=
    O    		 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    39729
    VHW
    ZINC000098209526    		 1 C34 H50 O7 InChI=1S/C34H50O7/c1-6-34
    (32(39)40-5)16-14-25(31(3
    4)38)19-21(2)26-12-13-27-
    23(9-7-15-33(26,27)4)10-1
    1-24-20-28(36)30(29(37)22
    (24)3)41-18-8-17-35/h10-1
    1,19,21,26-30,35-37H,3,6-
    9,12-18,20H2,1-2,4-5H3/b2
    3-10+,24-11-,25-19+/t21-,
    26-,27+,28-,29-,30+,33-,3
    4+/m1/s1;
    RRTPTPSZIBNWCN-ZZGOIYGKSA-N    		 O=C(OC)C4(C(=O)\C(=C\C(C)C2CCC3C(=C\C=C1
    /C(=C)C(O)C(OCCCO)C(O)C1)\CCCC23C)CC4)CC
    ; CCC1(CCC(=CC(C)C2CCC3C2(CCCC3=CC=C4CC(
    C(C(C4=C)O)OCCCO)O)C)C1=O)C(=O)OC; CC[C@
    @]1(CC\C(=C/[C@@H](C)[C@H]2CC[C@H]3C(/CC
    C[C@]23C)=C/C=C4/C[C@@H](O)[C@H](OCCCO)[
    C@H](O)C4=C)C1=O)C(=O)OC; CC[C]1(CCC(=C[
    CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH
    ](O)[CH](OCCCO)[CH](O)C4=C)C1=O)C(=O)OC;
    CCC1(CC/C(=C\[C@@H](C)[C@H]2CC[C@@H]\3[
    C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H
    ](C4=C)O)OCCCO)O)C)/C1=O)C(=O)OC
    39730
    VHY    		 3 C11 H21 O8 P InChI=1S/C11H21O8P/c1-3-5
    -10(12)17-7-9(8-18-20(14,
    15)16)19-11(13)6-4-2/h9H,
    3-8H2,1-2H3,(H2,14,15,16)
    /t9-/m1/s1;
    RHPFHHIXMKPONY-SECBINFHSA-N    		 CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC; CCCC(
    =O)OC[C@H](COP(=O)(O)O)OC(=O)CCC; CCCC(=
    O)OC[CH](CO[P](O)(O)=O)OC(=O)CCC; CCCC(O
    CC(OC(=O)CCC)COP(=O)(O)O)=O; CCCC(=O)OC[
    C@H](CO[P](O)(O)=O)OC(=O)CCC    		 (2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate
    39731
    VHZ
    CHEMBL5080836    		 2 C19 H17 Cl N6 O2 InChI=1S/C19H17ClN6O2/c1-
    10(19(28)22-2)24-16-8-17(
    27)26-14-4-3-11(7-12(14)1
    6)25-15-5-6-23-18(20)13(1
    5)9-21/h3-8,10H,1-2H3,(H,
    22,28)(H,23,25)(H2,24,26,
    27)/t10-/m1/s1;
    CWFHDWACYRWCLF-SNVBAGLBSA-N    		 CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc
    (c3C#N)Cl; CNC(=O)[C@@H](C)NC1=CC(=O)Nc2
    ccc(Nc3ccnc(Cl)c3C#N)cc12; CNC(=O)[CH](C
    )NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12;
    C[C@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc
    3ccnc(c3C#N)Cl    		 (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide;
    (2R)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide;
    142478375
    39732
    VI
    ZINC000000035802    		 2 C17 H12 N2 O4 InChI=1S/C17H12N2O4/c20-1
    6(21)13-14(11-7-3-1-4-8-1
    1)18-19(15(13)17(22)23)12
    -9-5-2-6-10-12/h1-10H,(H,
    20,21)(H,22,23);
    WERNQSNSNVDBBJ-UHFFFAOYSA-N    		 OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3;
    O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3
    ; c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C
    (=O)O    		 1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID
    39733
    VI0    		 1 C18 H16 N4 InChI=1S/C18H16N4/c19-18-
    20-11-14-10-13-8-4-5-9-15
    (13)16(21-17(14)22-18)12-
    6-2-1-3-7-12/h1-9,11,16H,
    10H2,(H3,19,20,21,22)/t16
    -/m0/s1;
    CBDFYHHMMDZBDU-INIZCTEOSA-N    		 c1ccc(cc1)[C@H]2c3ccccc3Cc4cnc(nc4N2)N;
    Nc1ncc2Cc3ccccc3[CH](Nc2n1)c4ccccc4; Nc1
    nc2NC(c3ccccc3Cc2cn1)c1ccccc1; c1ccc(cc1
    )C2c3ccccc3Cc4cnc(nc4N2)N; Nc1ncc2Cc3ccc
    cc3[C@@H](Nc2n1)c4ccccc4    		 (10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
    39734
    VI1    		 1 C20 H27 N O5 S InChI=1S/C20H27NO5S/c1-26
    -20(25)16-14-10-4-2-3-5-1
    1-15(14)27-18(16)21-17(22
    )12-8-6-7-9-13(12)19(23)2
    4/h12-13H,2-11H2,1H3,(H,2
    1,22)(H,23,24)/t12-,13-/m
    1/s1;
    FLTXXOCJBMXERF-CHWSQXEVSA-N    		 COC(=O)c1c2CCCCCCc2sc1NC(=O)[C@@H]3CCCC[
    C@H]3C(O)=O; O=C(O)C1CCCCC1C(=O)Nc1sc2CC
    CCCCc2c1C(=O)OC; COC(=O)c1c2CCCCCCc2sc1N
    C(=O)[CH]3CCCC[CH]3C(O)=O; COC(=O)c1c2c(
    sc1NC(=O)C3CCCCC3C(=O)O)CCCCCC2; COC(=O)
    c1c2c(sc1NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)C
    CCCCC2    		 (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
    39735
    VI2
    ZINC000006614303    		 1 C10 H14 N2 O S InChI=1S/C10H14N2OS/c1-8-
    3-2-4-9(7-8)12-10(14)11-5
    -6-13/h2-4,7,13H,5-6H2,1H
    3,(H2,11,12,14);
    NOMGLIFDUHXWLB-UHFFFAOYSA-N    		 Cc1cccc(NC(=S)NCCO)c1; Cc1cccc(c1)NC(=S)
    NCCO; S=C(Nc1cc(C)ccc1)NCCO    		 N-(2-hydroxyethyl)-N'-(3-methylphenyl)thiourea
    39736
    VI3    		 0 C3 H6 N O4 S InChI=1S/C3H6NO4S/c4-2(3(
    5)6)1-9(7)8/h2H,1,4H2,(H,
    5,6)/q-1/t2-/m0/s1;
    RRLRIWQWKHHDRA-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)[S-](=O)=O; N[CH](C[S-
    ](=O)=O)C(O)=O; N[C@@H](C[S-](=O)=O)C(O)
    =O; C(C(C(=O)O)N)[S-](=O)=O    		 (2~{R})-2-azanyl-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]propanoic acid
    39737
    VI5
    ZINC000003298516    		 1 C9 H11 F N2 O InChI=1S/C9H11FN2O/c1-11-
    6-9(13)12-8-4-2-3-7(10)5-
    8/h2-5,11H,6H2,1H3,(H,12,
    13);
    RQKDJHXAPOJIDX-UHFFFAOYSA-N    		 CNCC(=O)Nc1cccc(F)c1; CNCC(=O)Nc1cccc(c1
    )F; O=C(Nc1cccc(F)c1)CNC    		 N-(3-fluorophenyl)-N~2~-methylglycinamide
    39738
    VI6    		 1 C16 H14 B F N3 O4 InChI=1S/C16H14BFN3O4/c18
    -12-2-5-15(6-3-12)24-10-1
    3-8-21(20-19-13)14-4-1-11
    -9-25-17(22,23)16(11)7-14
    /h1-8,22-23H,9-10H2;
    WKHJFJHPQIUSQV-UHFFFAOYSA-N    		 O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4)
    nn3; B1(c2cc(ccc2CO1)n3cc(nn3)COc4ccc(cc
    4)F)(O)O    		 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole
    39739
    VI7    		 2 C15 H12 Cl N3 O InChI=1S/C15H12ClN3O/c16-
    11-3-7-13(8-4-11)20-12-5-
    1-10(2-6-12)14-9-15(17)19
    -18-14/h1-9H,(H3,17,18,19
    );
    VORZJDMLVXLYIT-UHFFFAOYSA-N    		 Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2; Nc
    1cc([NH]n1)c1ccc(Oc2ccc(Cl)cc2)cc1; c1cc
    (ccc1c2cc(n[nH]2)N)Oc3ccc(cc3)Cl    		 5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine
    39740
    VI8
    CHEMBL1408595
    ZINC000000529230    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    3(17)11-4-1-5-12(7-11)15-
    9-10-3-2-6-14-8-10/h1-8,1
    5H,9H2,(H,16,17);
    FDOXNJWMRVHSSC-UHFFFAOYSA-N    		 c1cc(cc(c1)NCc2cccnc2)C(=O)O; OC(=O)c1cc
    cc(NCc2cccnc2)c1; O=C(O)c1cc(NCc2cccnc2)
    ccc1    		 3-{[(pyridin-3-yl)methyl]amino}benzoic acid
    39741
    VI9
    CHEMBL3896829    		 8 C18 H16 F3 N3 O4 S InChI=1S/C18H16F3N3O4S/c1
    -7-11(8-5-6-8)12(14-23-17
    (24-28-14)18(19,20)21)15(
    29-7)22-13(25)9-3-2-4-10(
    9)16(26)27/h8H,2-6H2,1H3,
    (H,22,25)(H,26,27);
    JKQLCIPECSRXPD-UHFFFAOYSA-N    		 O=C(Nc1sc(C)c(c1c1nc(no1)C(F)(F)F)C1CC1)
    C=1CCCC=1C(=O)O; Cc1c(c(c(s1)NC(=O)C2=C(
    CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4; Cc1
    sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F
    )(F)F)c1C4CC4    		 2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid
    39742
    VIA
    CHEMBL192
    DB00203
    ZINC000019796168    		 10 C22 H30 N6 O4 S InChI=1S/C22H30N6O4S/c1-5
    -7-17-19-20(27(4)25-17)22
    (29)24-21(23-19)16-14-15(
    8-9-18(16)32-6-2)33(30,31
    )28-12-10-26(3)11-13-28/h
    8-9,14H,5-7,10-13H2,1-4H3
    ,(H,23,24,29);
    BNRNXUUZRGQAQC-UHFFFAOYSA-N    		 O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2
    )n(nc3CCC)C)c(OCC)cc4; CCCc1c2c(n(n1)C)C
    (=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C
    C4)C; CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc
    3OCC)[S](=O)(=O)N4CCN(C)CC4    		 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE;
    SILDENAFIL;
    VIAGRA
    39743
    VIB
    CHEMBL1547
    DB00152
    ZINC000000049153    		 33 C12 H17 N4 O S InChI=1S/C12H17N4OS/c1-8-
    11(3-4-17)18-7-16(8)6-10-
    5-14-9(2)15-12(10)13/h5,7
    ,17H,3-4,6H2,1-2H3,(H2,13
    ,14,15)/q+1;
    JZRWCGZRTZMZEH-UHFFFAOYSA-N    		 n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N; Cc1nc
    c(C[n+]2csc(CCO)c2C)c(N)n1; Cc1c(sc[n+]1
    Cc2cnc(nc2N)C)CCO    		 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
    THIAMIN;
    VITAMIN B1
    39744
    VIC
    CHEMBL1555736
    ZINC000000608359    		 2 C24 H29 N O4 InChI=1S/C24H29NO4/c1-5-2
    6-21-10-9-17(14-22(21)27-
    6-2)13-20-19-16-24(29-8-4
    )23(28-7-3)15-18(19)11-12
    -25-20/h9-12,14-16H,5-8,1
    3H2,1-4H3;
    ZOWYFYXTIWQBEP-UHFFFAOYSA-N    		 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OC
    C; CCOc1ccc(cc1OCC)Cc2c3cc(c(cc3ccn2)OCC
    )OCC    		 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
    39745
    VIE
    CHEMBL4548818
    ZINC000037374686    		 1 C12 H18 N2 InChI=1S/C12H18N2/c1-14(2
    )12(9-13)7-10-5-3-4-6-11(
    10)8-12/h3-6H,7-9,13H2,1-
    2H3;
    HMOHYBNTVUOZSB-UHFFFAOYSA-N    		 CN(C)C1(Cc2ccccc2C1)CN; CN(C)C1(CN)Cc2cc
    ccc2C1    		 2-(aminomethyl)-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
    39746
    VIF
    CHEMBL4455473    		 0 C28 H38 F N3 O6 InChI=1S/C28H38FN3O6/c1-1
    7(2)26-19(4)9-10-24(34)30
    -11-5-7-18(3)13-21(33)14-
    20(29)15-25-31-22(16-37-2
    5)27(35)32-12-6-8-23(32)2
    8(36)38-26/h5,7,9-10,13,1
    6-17,19-21,23,26,33H,6,8,
    11-12,14-15H2,1-4H3,(H,30
    ,34)/b7-5+,10-9+,18-13+/t
    19-,20-,21-,23-,26-/m1/s1;
    DFSJQGCLWZVMOD-IQIMCDJDSA-N    		 CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C
    [C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C
    \[C@H]1C)n3; O=C2N1CCCC1C(=O)OC(C(C=CC(=
    O)NCC=CC(=CC(O)CC(F)Cc3nc2co3)C)C)C(C)C;
    CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O
    )N3CCCC3C(=O)OC1C(C)C)F)O)C; C[C@@H]1/C=
    C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co
    2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)
    O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3c
    oc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[C
    H]1C)n3    		 Flopristin
    39747
    VIG
    DB04235
    ZINC000005925575    		 7 C6 H13 N O2 InChI=1S/C6H13NO2/c1-2-5(
    7)3-4-6(8)9/h5H,2-4,7H2,1
    H3,(H,8,9)/t5-/m1/s1;
    ROFNJLCLYMMXCT-RXMQYKEDSA-N    		 CC[C@H](CCC(=O)O)N; CC[CH](N)CCC(O)=O; C
    C[C@@H](N)CCC(O)=O; O=C(O)CCC(N)CC; CCC(
    CCC(=O)O)N    		 4-AMINO HEXANOIC ACID
    39748
    VIH    		 1 C11 H9 Cl N4 O S2 InChI=1S/C11H9ClN4OS2/c12
    -7-3-6-8(19-7)9(17)15(4-5
    -1-2-5)10-13-14-11(18)16(
    6)10/h3,5H,1-2,4H2,(H,14,
    18);
    ACSIYLGZFSSIBQ-UHFFFAOYSA-N    		 c1c2c(sc1Cl)C(=O)N(C3=NNC(=S)N23)CC4CC4;
    Clc1sc2C(=O)N(CC3CC3)C4=NNC(=S)N4c2c1    		 7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one
    39749
    VII
    DB08702
    ZINC000000345566    		 2 C18 H12 O5 InChI=1S/C18H12O5/c19-17(
    20)13-14(18(21)22)16(12-9
    -5-2-6-10-12)23-15(13)11-
    7-3-1-4-8-11/h1-10H,(H,19
    ,20)(H,21,22);
    QPKYPOMZPFDBEZ-UHFFFAOYSA-N    		 O=C(O)c2c(oc(c1ccccc1)c2C(=O)O)c3ccccc3;
    OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3
    ; c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C
    (=O)O    		 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID;
    2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID
    39750
    VIJ    		 2 C21 H23 N O3 InChI=1S/C21H23NO3/c1-2-3
    -4-7-16-10-12-17(13-11-16
    )14-15-20(23)22-19-9-6-5-
    8-18(19)21(24)25/h5-6,8-1
    5H,2-4,7H2,1H3,(H,22,23)(
    H,24,25)/b15-14+;
    GAMRBCZMOOMBSQ-CCEZHUSRSA-N    		 CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1;
    CCCCCc1ccc(cc1)C=CC(=O)Nc2ccccc2C(=O)O;
    CCCCCc1ccc(cc1)/C=C/C(=O)Nc2ccccc2C(=O)O
    ; CCCCCc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)c
    c1    		 2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid;
    N-(p-Amylcinnamoyl)anthranilic acid
    39751
    VIK
    ZINC000004159592    		 1 C7 H12 O4 S InChI=1S/C7H12O4S/c1-11-7
    (8)4-6-2-3-12(9,10)5-6/h6
    H,2-5H2,1H3/t6-/m1/s1;
    RYJMVDYQGFCLIW-ZCFIWIBFSA-N    		 COC(=O)CC1CCS(=O)(=O)C1; COC(=O)C[C@H]1C
    C[S](=O)(=O)C1; COC(=O)C[C@H]1CCS(=O)(=O
    )C1; O=S1(=O)CCC(CC(=O)OC)C1; COC(=O)C[C
    H]1CC[S](=O)(=O)C1    		 methyl [(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetate
    39752
    VIL    		 4 C11 H16 Cl N5 InChI=1S/C11H16ClN5/c1-11
    (2)16-9(13)15-10(14)17(11
    )8-5-3-7(12)4-6-8/h3-6,10
    H,14H2,1-2H3,(H3,13,15,16
    )/t10-/m1/s1;
    NDMGACCSLHFEAQ-SNVBAGLBSA-N    		 CC1(C)NC(=N[CH](N)N1c2ccc(Cl)cc2)N; CC1(
    C)NC(=N[C@@H](N)N1c2ccc(Cl)cc2)N; CC1(NC
    (=NC(N1c2ccc(cc2)Cl)N)N)C    		 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine
    39753
    VIM    		 2 C13 H8 Cl F O3 InChI=1S/C13H8ClFO3/c14-1
    0-2-1-3-11(12(10)13(16)17
    )18-9-6-4-8(15)5-7-9/h1-7
    H,(H,16,17);
    XDDFAQWRNVXRFE-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)C(=O)O)Oc2ccc(cc2)F; OC(=
    O)c1c(Cl)cccc1Oc2ccc(F)cc2    		 2-chloranyl-6-(4-fluoranylphenoxy)benzoic acid
    39754
    VIN
    DB08703
    ZINC000039143289    		 1 C27 H24 N2 O3 InChI=1S/C27H24N2O3/c1-15
    (2)32-17-8-10-18-16(13-17
    )7-9-20-23(18)25-21(14-28
    -27(25)31)24-19-5-3-4-6-2
    2(19)29(11-12-30)26(20)24
    /h3-6,8,10,13-15,30H,7,9,
    11-12H2,1-2H3;
    FGKKIHITEICGMN-UHFFFAOYSA-N    		 CC(C)Oc1ccc-2c(c1)CCc3c2c4c(c5c3n(c6c5cc
    cc6)CCO)C=NC4=O; O=C6N=Cc5c6c2c1c(cc(OC(
    C)C)cc1)CCc2c4c5c3ccccc3n4CCO; CC(C)Oc1c
    cc2c(CCc3c4n(CCO)c5ccccc5c4c6C=NC(=O)c6c
    23)c1    		 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one
    39755
    VIO
    DB03710    		 2 C9 H20 N3 O2 InChI=1S/C9H19N3O2/c1-2-4
    -8(11)12-6-3-5-7(10)9(13)
    14/h7H,2-6,10H2,1H3,(H2,1
    1,12)(H,13,14)/p+1/t7-/m0
    /s1;
    KRILJVOCVSUPMA-ZETCQYMHSA-O    		 CCCC(=[NH2+])NCCC[C@H](N)C(O)=O; CCCC(=[
    NH2+])NCCCC(C(=O)O)N; CCCC(=[NH2+])NCCC[
    C@@H](C(=O)O)N; CCCC(=[NH2+])NCCC[CH](N)
    C(O)=O; O=C(O)C(N)CCCN/C(=[NH2+])CCC    		 N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE
    39756
    VIP
    ZINC000038124574    		 1 C9 H13 N O2 InChI=1S/C9H13NO2/c1-9(10
    ,6-11)7-3-2-4-8(12)5-7/h2
    -5,11-12H,6,10H2,1H3/t9-/
    m1/s1;
    NDGQNHQZSMXHET-SECBINFHSA-N    		 CC(CO)(c1cccc(c1)O)N; C[C](N)(CO)c1cccc(
    O)c1; C[C@@](N)(CO)c1cccc(O)c1; C[C@@](C
    O)(c1cccc(c1)O)N; NC(C)(CO)c1cc(O)ccc1    		 3-[(2S)-2-amino-1-hydroxypropan-2-yl]phenol
    39757
    VIQ
    CHEMBL1951105
    ZINC000082149618    		 1 C16 H23 N3 O3 S InChI=1S/C16H23N3O3S/c1-9
    -8-14(22-7)10(2)11(3)16(9
    )23(20,21)18-15-12(4)17-1
    9(6)13(15)5/h8,18H,1-7H3;
    FHWPTZQYVNRXMX-UHFFFAOYSA-N    		 Cc1cc(c(c(c1S(=O)(=O)Nc2c(nn(c2C)C)C)C)C
    )OC; O=S(=O)(Nc1c(nn(c1C)C)C)c2c(cc(OC)c
    (c2C)C)C; COc1cc(C)c(c(C)c1C)[S](=O)(=O)
    Nc2c(C)nn(C)c2C    		 4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
    39758
    VIR
    CHEMBL1236670
    DB01669    		 6 C28 H35 N3 O7 InChI=1S/C28H35N3O7/c1-17
    (2)26-19(4)9-10-24(34)29-
    11-5-7-18(3)13-20(32)14-2
    1(33)15-25-30-22(16-37-25
    )27(35)31-12-6-8-23(31)28
    (36)38-26/h5,7-10,13,16-1
    7,19-20,26,32H,6,11-12,14
    -15H2,1-4H3,(H,29,34)/b7-
    5+,10-9+,18-13+/t19-,20-,
    26-/m1/s1;
    DAIKHDNSXMZDCU-FQTGFAPKSA-N    		 CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(
    =O)N3CCC=C3C(=O)OC1C(C)C)O)C; CC(C)[CH]1
    OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C
    =C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C)[C@H]1
    OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)
    \C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3; C[C@
    @H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc
    2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)
    O)\C; O=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NC
    C=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C    		 VIRGINIAMYCIN M1
    39759
    VIS
    CHEMBL473417
    DB08828
    ZINC000040899447    		 4 C19 H14 Cl2 N2 O3 S InChI=1S/C19H14Cl2N2O3S/c
    1-27(25,26)13-6-7-14(17(2
    1)11-13)19(24)23-12-5-8-1
    6(20)15(10-12)18-4-2-3-9-
    22-18/h2-11H,1H3,(H,23,24
    );
    BPQMGSKTAYIVFO-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl
    )c(c2)c3ccccn3; CS(=O)(=O)c1ccc(c(c1)Cl)
    C(=O)Nc2ccc(c(c2)c3ccccn3)Cl    		 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
    39760
    VIT
    ZINC000002083220    		 7 C29 H50 O2 InChI=1S/C29H50O2/c1-20(2
    )12-9-13-21(3)14-10-15-22
    (4)16-11-18-29(8)19-17-26
    -25(7)27(30)23(5)24(6)28(
    26)31-29/h20-22,30H,9-19H
    2,1-8H3/t21-,22-,29-/m0/s
    1;
    GVJHHUAWPYXKBD-SYZUXVNWSA-N    		 CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)C
    Cc2c(C)c(O)c(C)c(C)c2O1; Cc1c(c2c(c(c1O)
    C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C; Cc
    1c(c2c(c(c1O)C)CC[C@](O2)(C)CCC[C@@H](C)
    CCC[C@@H](C)CCCC(C)C)C; Oc2c(c(c1OC(CCc1
    c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C; CC(C)
    CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c(
    O)c(C)c(C)c2O1    		 VITAMIN E;
    2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL
    39761
    VIU    		 1 C23 H29 N3 S InChI=1S/C23H29N3S/c1-3-1
    7-13-19(26-10-6-7-11-26)1
    5-21-23(17)24-22-16(2)12-
    18(14-20(22)27-21)25-8-4-
    5-9-25/h12-15,27H,3-11H2,
    1-2H3;
    PKXKXYSZKVTBNQ-UHFFFAOYSA-N    		 CCc1cc(cc2c1N=C3C(=CC(=CC3=S2)N4CCCC4)C)
    N5CCCC5; CCc1cc(cc2[SH]=C3C=C(C=C(C)C3=N
    c12)N4CCCC4)N5CCCC5    		 1-ethyl-9-methyl-3,7-dipyrrolidin-1-yl-phenothiazine
    39762
    VIV
    CHEMBL47
    DB00163
    ZINC000004095858    		 19 C29 H50 O2 InChI=1S/C29H50O2/c1-20(2
    )12-9-13-21(3)14-10-15-22
    (4)16-11-18-29(8)19-17-26
    -25(7)27(30)23(5)24(6)28(
    26)31-29/h20-22,30H,9-19H
    2,1-8H3/t21-,22-,29-/m1/s
    1;
    GVJHHUAWPYXKBD-IEOSBIPESA-N    		 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)
    CCc2c(C)c(O)c(C)c(C)c2O1; Cc1c(c2c(c(c1O
    )C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C; O
    c2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC
    (C)C)C)C; CC(C)CCC[CH](C)CCC[CH](C)CCC[C
    ]1(C)CCc2c(C)c(O)c(C)c(C)c2O1; Cc1c(c2c(
    c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H
    ](C)CCCC(C)C)C    		 (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL
    39763
    VIW    		 3 C18 H15 N3 O2 InChI=1S/C18H15N3O2/c19-1
    0-14-12(5-3-6-16(14)20)15
    -11-21(9-8-18(22)23)17-7-
    2-1-4-13(15)17/h1-7,11H,8
    -9,20H2,(H,22,23);
    BKQXGEWLSIEDTQ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cn2CCC(=O)O)c3cccc(c3C#N)N;
    Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N    		 3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
    39764
    VIX
    ZINC000004384232    		 1 C12 H14 Cl N O3 InChI=1S/C12H14ClNO3/c13-
    10-3-1-9(2-4-10)11(12(15)
    16)14-5-7-17-8-6-14/h1-4,
    11H,5-8H2,(H,15,16)/t11-/
    m1/s1;
    JPMCHPNNLFZQMS-LLVKDONJSA-N    		 OC(=O)C(N1CCOCC1)c1ccc(Cl)cc1; OC(=O)[CH
    ](N1CCOCC1)c2ccc(Cl)cc2; OC(=O)[C@H](N1C
    COCC1)c2ccc(Cl)cc2; c1cc(ccc1C(C(=O)O)N2
    CCOCC2)Cl; c1cc(ccc1[C@H](C(=O)O)N2CCOCC
    2)Cl    		 (2R)-(4-chlorophenyl)(morpholin-4-yl)acetic acid
    39765
    VIY    		 1 C20 H20 Cl N O4 InChI=1S/C20H20ClNO4/c21-
    14-6-4-5-13(11-14)19(23)2
    2-18-12-16(9-10-17(18)20(
    24)25)26-15-7-2-1-3-8-15/
    h1-8,11,16-18H,9-10,12H2,
    (H,22,23)(H,24,25)/t16-,1
    7-,18+/m1/s1;
    LPALRIFMURIDPH-KURKYZTESA-N    		 OC(=O)[CH]1CC[CH](C[CH]1NC(=O)c2cccc(Cl)
    c2)Oc3ccccc3; c1ccc(cc1)OC2CCC(C(C2)NC(=
    O)c3cccc(c3)Cl)C(=O)O; OC(=O)[C@@H]1CC[C
    @H](C[C@@H]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3
    ; Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C
    (=O)O; c1ccc(cc1)O[C@@H]2CC[C@H]([C@H](C
    2)NC(=O)c3cccc(c3)Cl)C(=O)O    		 (1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
    39766
    VIZ
    CHEMBL2312530
    ZINC000095596218    		 1 C18 H16 N2 O6 S2 InChI=1S/C18H16N2O6S2/c21
    -16(19-18-20(24)15(9-27-1
    8)8-17(22)23)11-28(25,26)
    10-12-5-6-13-3-1-2-4-14(1
    3)7-12/h1-7,9,24H,8,10-11
    H2,(H,22,23)/b19-18-;
    QNCNQHCDQMPPGD-HNENSFHCSA-N    		 c1ccc2cc(ccc2c1)CS(=O)(=O)CC(=O)N=C3N(C(
    =CS3)CC(=O)O)O; ON1C(=CSC1=NC(=O)C[S](=O
    )(=O)Cc2ccc3ccccc3c2)CC(O)=O; c1ccc2cc(c
    cc2c1)CS(=O)(=O)CC(=O)/N=C\3/N(C(=CS3)CC
    (=O)O)O    		 2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
    39767
    VJ0
    ZINC000002528613    		 2 C9 H12 F N O InChI=1S/C9H12FNO/c1-6(11
    )7-3-4-9(12-2)8(10)5-7/h3
    -6H,11H2,1-2H3/t6-/m0/s1;
    WGUPBBABCUKYCC-LURJTMIESA-N    		 CC(c1ccc(c(c1)F)OC)N; COc1ccc(cc1F)[C@H]
    (C)N; Fc1cc(ccc1OC)C(C)N; C[C@@H](c1ccc(
    c(c1)F)OC)N; COc1ccc(cc1F)[CH](C)N    		 (1S)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine
    39768
    VJ1    		 1 C34 H68 N O12 P InChI=1S/C34H68NO12P/c1-3
    -5-7-9-11-13-15-17-19-21-
    26(37)23-29(39)35-31-33(3
    2(41)28(25-36)45-34(31)47
    -48(42,43)44)46-30(40)24-
    27(38)22-20-18-16-14-12-1
    0-8-6-4-2/h26-28,30-34,36
    -38,40-41H,3-25H2,1-2H3,(
    H,35,39)(H2,42,43,44)/t26
    -,27-,28-,30-,31-,32-,33-
    ,34-/m1/s1;
    RDPULIULDSXGCA-LLJYFDCOSA-N    		 CCCCCCCCCCCC(CC(O)OC1C(C(OC(C1O)CO)OP(=O
    )(O)O)NC(=O)CC(CCCCCCCCCCC)O)O; CCCCCCCC
    CCC[CH](O)C[CH](O)O[CH]1[CH](O)[CH](CO)O
    [CH](O[P](O)(O)=O)[CH]1NC(=O)C[CH](O)CCC
    CCCCCCCC; CCCCCCCCCCC[C@H](C[C@H](O)O[C@
    @H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O
    )(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O; CCC
    CCCCCCCC[C@@H](O)C[C@H](O)O[C@H]1[C@H](O
    )[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]1NC
    (=O)C[C@H](O)CCCCCCCCCCC; C(=O)(CC(CCCCC
    CCCCCC)O)NC1C(OP(O)(O)=O)OC(C(C1OC(CC(CC
    CCCCCCCCC)O)O)O)CO    		 2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
    39769
    VJ2
    CHEMBL5081226    		 1 C23 H20 Cl N7 O InChI=1S/C23H20ClN7O/c1-2
    3(2,22-27-8-4-9-28-22)30-
    18-12-20(32)31(3)19-6-5-1
    4(11-15(18)19)29-17-7-10-
    26-21(24)16(17)13-25/h4-1
    2,30H,1-3H3,(H,26,29);
    HVBNNNFJPKGPQA-UHFFFAOYSA-N    		 CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccn
    c(Cl)c4C#N)ccc13; CC(C)(c1ncccn1)NC2=CC(
    =O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C    		 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile;
    2-Chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile;
    135385909
    39770
    VJ3    		 1 C18 H18 N2 O3 InChI=1S/C18H18N2O3/c21-1
    7(22)16-11-6-12-20(16)18(
    23)19-15-10-5-4-9-14(15)1
    3-7-2-1-3-8-13/h1-5,7-10,
    16H,6,11-12H2,(H,19,23)(H
    ,21,22)/t16-/m0/s1;
    FNKODVVRWXUHMU-INIZCTEOSA-N    		 OC(=O)[CH]1CCCN1C(=O)Nc2ccccc2c3ccccc3;
    OC(=O)C1CCCN1C(=O)Nc1ccccc1c1ccccc1; c1c
    cc(cc1)c2ccccc2NC(=O)N3CCCC3C(=O)O; c1cc
    c(cc1)c2ccccc2NC(=O)N3CCC[C@@H]3C(=O)O;
    OC(=O)[C@H]1CCCN1C(=O)Nc2ccccc2c3ccccc3    		 1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
    39771
    VJ4    		 0 C22 H44 N O11 P InChI=1S/C22H44NO11P/c1-3
    -5-7-8-9-10-11-15(32-18(2
    6)12-6-4-2)13-17(25)23-19
    -20(27)21(34-35(29,30)31)
    16(14-24)33-22(19)28/h15-
    17,19-25,27-28H,3-14H2,1-
    2H3,(H2,29,30,31)/t15-,16
    -,17+,19-,20-,21-,22-/m1/
    s1;
    IXXWGAPLUMTSOK-GHZJMGJXSA-N    		 CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[
    C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC(
    =O)CCCC; CCCCCCCCC(CC(NC1C(C(C(OC1O)CO)O
    P(=O)(O)O)O)O)OC(=O)CCCC; CCCCCCCC[C@H](
    C[C@@H](N[C@@H]1[C@H]([C@@H]([C@H](O[C@H
    ]1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC; N(C(CC
    (OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O
    )O)C1O)CO)O; CCCCCCCC[CH](C[CH](O)N[CH]1
    [CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O
    )OC(=O)CCCC    		 2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose
    39772
    VJ5
    CHEMBL5084306    		 1 C22 H18 Cl N7 O InChI=1S/C22H18ClN7O/c1-1
    3(22-26-7-3-8-27-22)28-18
    -11-20(31)30(2)19-5-4-14(
    10-15(18)19)29-17-6-9-25-
    21(23)16(17)12-24/h3-11,1
    3,28H,1-2H3,(H,25,29)/t13
    -/m1/s1;
    NZWNGZWURJFQPT-CYBMUJFWSA-N    		 C[C@H](c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)N
    c4ccnc(c4C#N)Cl)C; CC(c1ncccn1)NC2=CC(=O
    )N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C; C[CH](
    NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc1
    2)c4ncccn4; C[C@@H](NC1=CC(=O)N(C)c2ccc(
    Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4    		 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile;
    2-Chloro-4-[[1-methyl-2-oxo-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile;
    135385752
    39773
    VJ6
    ZINC000098209528    		 1 C28 H41 N3 O9 InChI=1S/C28H41N3O9/c1-16
    -8-7-9-22(39-27(29)33)25(
    40-28(30)34)18(3)10-17(2)
    24(37-6)23(36-5)15-38-14-
    19-11-20(31-26(16)32)13-2
    1(12-19)35-4/h8,10-13,17,
    22-25H,7,9,14-15H2,1-6H3,
    (H2,29,33)(H2,30,34)(H,31
    ,32)/b16-8+,18-10+/t17-,2
    2-,23-,24+,25-/m0/s1;
    JUJODNDJFVYZOZ-HJVOAZHASA-N    		 CO[C@H]1COCc2cc(NC(=O)\C(=C\CC[C@H](OC(N
    )=O)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1O
    C)C)C)cc(OC)c2; CO[CH]1COCc2cc(NC(=O)C(=
    CCC[CH](OC(N)=O)[CH](OC(N)=O)C(=C[CH](C)
    [CH]1OC)C)C)cc(OC)c2; O=C2Nc1cc(cc(OC)c1
    )COCC(OC)C(OC)C(C=C(C(OC(=O)N)C(OC(=O)N)
    CCC=C2C)C)C; C[C@H]1/C=C(/[C@@H]([C@H](C
    C/C=C(/C(=O)Nc2cc(cc(c2)OC)COC[C@@H]([C@
    @H]1OC)OC)\C)OC(=O)N)OC(=O)N)\C; CC1C=C(
    C(C(CCC=C(C(=O)Nc2cc(cc(c2)OC)COCC(C1OC)
    OC)C)OC(=O)N)OC(=O)N)C    		 valerjesomycin;
    (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate
    39774
    VJ7    		 2 C24 H22 N2 O4 S InChI=1S/C24H22N2O4S/c1-1
    8-17-26(23-10-6-5-9-22(18
    )23)16-15-24(27)25-31(28,
    29)21-13-11-20(12-14-21)3
    0-19-7-3-2-4-8-19/h2-14,1
    7H,15-16H2,1H3,(H,25,27);
    ZPEFTTKCRHGFDO-UHFFFAOYSA-N    		 Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)c3ccc(c
    c3)Oc4ccccc4; Cc1cn(CCC(=O)N[S](=O)(=O)c
    2ccc(Oc3ccccc3)cc2)c4ccccc14    		 3-(3-methylindol-1-yl)-~{N}-(4-phenoxyphenyl)sulfonyl-propanamide
    39775
    VJ8    		 1 C16 H25 N7 O13 P2 InChI=1S/C16H25N7O13P2/c1
    -2-8(24)18-3-4-19-16(27)3
    5-11-7(5-33-38(31,32)36-3
    7(28,29)30)34-14(10(11)25
    )23-6-20-9-12(23)21-15(17
    )22-13(9)26/h6-7,10-11,14
    ,25H,2-5H2,1H3,(H,18,24)(
    H,19,27)(H,31,32)(H2,28,2
    9,30)(H3,17,21,22,26)/t7-
    ,10-,11-,14-/m1/s1;
    ZYFFWDLDVKYDIX-FRJWGUMJSA-N    		 CCC(=O)NCCNC(=O)OC1C(OC(C1O)n2cnc3c2N=C(
    NC3=O)N)COP(=O)(O)OP(=O)(O)O; CCC(=O)NCC
    NC(=O)O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=
    O)O[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N; CC
    C(=O)NCCNC(=O)O[C@@H]1[C@H](O[C@H]([C@@H
    ]1O)n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)
    (O)O; CCC(=O)NCCNC(=O)O[C@H]1[C@@H](O)[C
    @@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2
    cnc3C(=O)NC(=Nc23)N    		 edaGDP;
    [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] ~{N}-[2-(propanoylamino)ethyl]carbamate
    39776
    VJ9
    ZINC000002585983    		 1 C9 H8 F N O4 InChI=1S/C9H8FNO4/c1-2-15
    -9(12)6-3-4-7(10)8(5-6)11
    (13)14/h3-5H,2H2,1H3;
    YONVBKVUSUGBQR-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(F)c(c1)[N](=O)=O; CCOC(=O)
    c1ccc(c(c1)N(=O)=O)F; Fc1ccc(cc1N(=O)=O)
    C(=O)OCC    		 ethyl 4-fluoro-3-nitrobenzoate
    39777
    VJA    		 1 C26 H40 N4 O6 InChI=1S/C26H40N4O6/c1-16
    (2)12-21(24(33)28-20(14-3
    1)13-19-10-11-27-23(19)32
    )29-25(34)22(17(3)4)30-26
    (35)36-15-18-8-6-5-7-9-18
    /h5-9,16-17,19-22,31H,10-
    15H2,1-4H3,(H,27,32)(H,28
    ,33)(H,29,34)(H,30,35)/t1
    9-,20+,21-,22-/m0/s1;
    GLZAWCKOCLSXEU-LRSLUSHPSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCNC1=O
    )CO)NC(=O)[C@H](C(C)C)NC(=O)OCc2ccccc2;
    CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C
    (C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)C
    C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)C)NC
    (=O)OCc2ccccc2; CC(C)C[C@H](NC(=O)[C@@H]
    (NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CO)
    C[C@@H]2CCNC2=O; c1ccc(cc1)COC(NC(C(C)C)
    C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)=
    O    		 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    39778
    VJB    		 1 C18 H29 N7 O13 P2 InChI=1S/C18H29N7O13P2/c1
    -2-10(26)20-5-3-4-6-21-18
    (29)37-13-9(7-35-40(33,34
    )38-39(30,31)32)36-16(12(
    13)27)25-8-22-11-14(25)23
    -17(19)24-15(11)28/h8-9,1
    2-13,16,27H,2-7H2,1H3,(H,
    20,26)(H,21,29)(H,33,34)(
    H2,30,31,32)(H3,19,23,24,
    28)/t9-,12-,13-,16-/m1/s1;
    AUZGVMRTRAGZKN-RVXWVPLUSA-N    		 CCC(=O)NCCCCNC(=O)OC1C(OC(C1O)n2cnc3c2NC
    (=NC3=O)N)COP(=O)(O)OP(=O)(O)O; CCC(=O)N
    CCCCNC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C
    (N)Nc23; CCC(=O)NCCCCNC(=O)O[C@@H]1[C@H]
    (O[C@H]([C@@H]1O)n2cnc3c2NC(=NC3=O)N)COP
    (=O)(O)OP(=O)(O)O; CCC(=O)NCCCCNC(=O)O[C
    H]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)
    (O)=O)n2cnc3C(=O)N=C(N)Nc23    		 bdaGDP;
    [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] ~{N}-[4-(propanoylamino)butyl]carbamate
    39779
    VJE
    CHEMBL4879335    		 6 C20 H17 Cl N4 O2 S InChI=1S/C20H17ClN4O2S/c1
    -14-23-24-19(27-14)12-25(
    11-16-8-6-15(10-22)7-9-16
    )20(26)13-28-18-5-3-2-4-1
    7(18)21/h2-9H,11-13H2,1H3;
    ZOCHVZHQWHVDHH-UHFFFAOYSA-N    		 Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccc
    cc3Cl; Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3
    ccccc3Cl)nn1    		 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
    39780
    VJF    		 1 C14 H15 N3 O6 S2 InChI=1S/C14H15N3O6S2/c18
    -12(16-14-17(21)10(9-24-1
    4)8-13(19)20)6-7-15-25(22
    ,23)11-4-2-1-3-5-11/h1-5,
    9,15,21H,6-8H2,(H,19,20)/
    b16-14-;
    MHACTLSRQSKDHU-PEZBUJJGSA-N    		 ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)
    CC(O)=O; c1ccc(cc1)S(=O)(=O)NCCC(=O)N=C2
    N(C(=CS2)CC(=O)O)O; c1ccc(cc1)S(=O)(=O)N
    CCC(=O)/N=C\2/N(C(=CS2)CC(=O)O)O    		 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid
    39781
    VJG    		 8 C15 H16 N4 O3 InChI=1S/C15H16N4O3/c20-1
    3(21)8-11-2-1-3-12(11)14(
    22)9-4-6-10(7-5-9)15-16-1
    8-19-17-15/h4-7,11-12H,1-
    3,8H2,(H,20,21)(H,16,17,1
    8,19)/t11-,12+/m0/s1;
    IOEUDWHXQXYIDQ-NWDGAFQWSA-N    		 c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O;
    OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH
    ]nnn3; c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3C
    CC[C@H]3CC(=O)O; c1cc(ccc1c2[nH]nnn2)C(=
    O)C3CCCC3CC(=O)O; OC(=O)C[C@@H]1CCC[C@H]
    1C(=O)c2ccc(cc2)c3[nH]nnn3    		 {(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
    39782
    VJH
    CHEMBL5092920    		 1 C29 H31 F N10 O InChI=1S/C29H31FN10O/c1-1
    9-13-27(38-37-19)35-26-16
    -25(21-17-31-40(18-21)12-
    11-39(2)3)34-29(36-26)33-
    23-9-7-20(8-10-23)14-28(4
    1)32-24-6-4-5-22(30)15-24
    /h4-10,13,15-18H,11-12,14
    H2,1-3H3,(H,32,41)(H3,33,
    34,35,36,37,38);
    PVCJCKVFTUXUMC-UHFFFAOYSA-N    		 Cc1cc([nH]n1)Nc2cc(nc(n2)Nc3ccc(cc3)CC(=
    O)Nc4cccc(c4)F)c5cnn(c5)CCN(C)C; CN(C)CC
    n1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(C
    C(=O)Nc5cccc(F)c5)cc4)n2    		 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
    39783
    VJI
    ZINC000035676929    		 3 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c11-6
    -8(12)7-1-2-9-10(5-7)14-4
    -3-13-9/h1-2,5,8H,3-4,6,1
    1-12H2/t8-/m0/s1;
    OEFHGMCGKZAGBL-QMMMGPOBSA-N    		 c1cc2c(cc1C(CN)N)OCCO2; NC[C@H](N)c1ccc2
    OCCOc2c1; NC[CH](N)c1ccc2OCCOc2c1; NCC(N
    )c1ccc2OCCOc2c1; c1cc2c(cc1[C@H](CN)N)OC
    CO2    		 (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine
    39784
    VJJ
    CHEMBL663
    ZINC000000284966    		 2 C13 H10 O3 InChI=1S/C13H10O3/c14-13(
    15)10-5-4-8-12(9-10)16-11
    -6-2-1-3-7-11/h1-9H,(H,14
    ,15);
    NXTDJHZGHOFSQG-UHFFFAOYSA-N    		 OC(=O)c1cccc(Oc2ccccc2)c1; O=C(O)c2cc(Oc
    1ccccc1)ccc2; c1ccc(cc1)Oc2cccc(c2)C(=O)
    O    		 3-phenoxybenzoic acid
    39785
    VJK
    CHEMBL3039513
    DB12566
    ZINC000096941867    		 1 C18 H19 F3 N6 O InChI=1S/C18H19F3N6O/c1-3
    -17(2,16(28)25-10-18(19,2
    0)21)27-13-6-8-23-15(26-1
    3)12-9-24-14-11(12)5-4-7-
    22-14/h4-9H,3,10H2,1-2H3,
    (H,22,24)(H,25,28)(H,23,2
    6,27)/t17-/m1/s1;
    ASUGUQWIHMTFJL-QGZVFWFLSA-N    		 CC[C](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=
    O)NCC(F)(F)F; CCC(C)(C(=O)NCC(F)(F)F)Nc1
    ccnc(n1)c2c[nH]c3c2cccn3; CC[C@](C)(C(=O
    )NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3;
    C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F
    )(F)F)=O)C; CC[C@@](C)(Nc1ccnc(n1)c2c[nH
    ]c3ncccc23)C(=O)NCC(F)(F)F    		 (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide;
    Decernotinib;
    Adelatinib;
    VX-509
    39786
    VJL    		 13 C29 H37 Co N7 O6 S InChI=1S/C29H41N7O6S.Co/c
    1-27(2)22(38)35-28(3,4)24
    (40)31-16-11-10-15(13-17(
    16)32-25(41)29(5,6)36-23(
    27)39)21(37)30-12-8-7-9-1
    9-20-18(14-43-19)33-26(42
    )34-20;/h10-11,13,18-20H,
    7-9,12,14H2,1-6H3,(H7,30,
    31,32,33,34,35,36,37,38,3
    9,40,41,42);/q;+4/p-4/t18
    -,19-,20-;/m0./s1;
    TULPYLAKDFRJPS-HBSNOMOYSA-J    		 CC1(C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C
    (=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=
    O)(C)C)(C)C)C; CC1(C)N2C(=O)C(C)(C)C(=O)
    N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234)
    C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67; CC1
    (C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C(=O
    )NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(
    =O)C(N4C1=O)(C)C)(C)C)C; CC1(C)N2C(=O)C(
    C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=
    O)[Co@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(
    =O)N[C@H]67    		 Co-linked Tetra-amido macrocyclic ligand
    39787
    VJM    		 2 C20 H26 N6 O2 S InChI=1S/C20H26N6O2S/c1-1
    3-12-28-10-9-26(13)17-11-
    16(20(5-6-20)29(2,21)27)2
    4-19(25-17)15-4-8-23-18-1
    4(15)3-7-22-18/h3-4,7-8,1
    1,13,27H,5-6,9-10,12,21H2
    ,1-2H3,(H,22,23)/t13-/m1/
    s1;
    UUSXGRTVICHEJW-CYBMUJFWSA-N    		 CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(
    CC5)S(C)(N)O; C[C@@H]1COCCN1c2cc(nc(n2)c
    3ccnc4c3cc[nH]4)C5(CC5)[S@](C)(N)O; CC1C
    OCCN1c5cc(C2(S(C)(N)O)CC2)nc(c3ccnc4c3cc
    n4)n5; C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH
    ]ccc34)C5(CC5)[S](C)(N)O; C[C@@H]1COCCN1
    c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S@](
    C)(N)O    		 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
    39788
    VJN
    CHEMBL5083566    		 5 C14 H13 N O2 S InChI=1S/C14H13NO2S/c1-8(
    2)17-9-3-4-10-12(7-9)11-5
    -6-18-14(11)15-13(10)16/h
    3-8H,1-2H3,(H,15,16);
    RRNITWOICYYQGQ-UHFFFAOYSA-N    		 CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1; CC(C)Oc1c
    cc2c(c1)-c3ccsc3NC2=O    		 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
    39789
    VJO
    ZINC000003947380    		 1 C9 H11 N O4 S InChI=1S/C9H11NO4S/c1-15(
    11,12)10-7-2-3-8-9(6-7)14
    -5-4-13-8/h2-3,6,10H,4-5H
    2,1H3;
    AUBOIJRZDYWMPQ-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc2OCCOc2c1; CS(=O)(=O)Nc1
    ccc2c(c1)OCCO2; C[S](=O)(=O)Nc1ccc2OCCOc
    2c1    		 N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
    39790
    VJP
    CHEMBL3414694
    ZINC000221483241    		 2 C11 H14 N2 O3 S InChI=1S/C11H14N2O3S/c12-
    9-4-6-10(7-5-9)17(15,16)1
    3-8-2-1-3-11(13)14/h4-7H,
    1-3,8,12H2;
    OWUDZSOVUCVZKR-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)N2CCCCC2=O; O=C2N(S(
    =O)(=O)c1ccc(N)cc1)CCCC2; Nc1ccc(cc1)[S]
    (=O)(=O)N2CCCCC2=O    		 1-[(4-aminophenyl)sulfonyl]piperidin-2-one
    39791
    VJQ    		 1 C17 H16 N2 O4 InChI=1S/C17H16N2O4/c1-19
    -14(15(23-22)11-7-3-2-4-8
    -11)16(20)18-13-10-6-5-9-
    12(13)17(19)21/h2-10,15,1
    8,20,22H,1H3/t15-/m0/s1;
    UBACWKZQZWEXFD-HNNXBMFYSA-N    		 CN1C(=O)c2ccccc2NC(=C1[C@@H](OO)c3ccccc3
    )O; CN1C(=O)c2ccccc2NC(=C1[C@H](c3ccccc3
    )OO)O; CN1C(=O)c2ccccc2NC(=C1C(c3ccccc3)
    OO)O; CN1C(=O)c2ccccc2NC(=C1[CH](OO)c3cc
    ccc3)O    		 3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one
    39792
    VJS    		 8 C17 H18 O7 InChI=1S/C17H18O7/c18-13(
    19)8-9-4-6-10(7-5-9)15(20
    )12-3-1-2-11(12)14(16(21)
    22)17(23)24/h4-7,11-12,14
    H,1-3,8H2,(H,18,19)(H,21,
    22)(H,23,24)/t11-,12-/m1/
    s1;
    HXTDFADOGPNOAK-VXGBXAGGSA-N    		 c1cc(ccc1CC(=O)O)C(=O)[C@@H]2CCC[C@H]2C(
    C(=O)O)C(=O)O; c1cc(ccc1CC(=O)O)C(=O)C2C
    CCC2C(C(=O)O)C(=O)O; OC(=O)Cc1ccc(cc1)C(
    =O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O; OC(=O)C
    c1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)
    C(O)=O; C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)C
    CC2)C(O)=O)(O)=O    		 {(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
    39793
    VJT    		 1 C18 H25 N O4 InChI=1S/C18H25NO4/c1-11-
    15(20)17(22)16(21)14(23-1
    1)9-6-12-4-7-13(8-5-12)18
    (2,3)10-19/h4-5,7-8,11,14
    -17,20-22H,10,19H2,1-3H3/
    t11-,14+,15+,16+,17+/m0/s
    1;
    OLKQUCDVBRXNDQ-WVRYCFJFSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C#Cc2
    ccc(cc2)C(C)(C)CN)O)O)O; C[C@@H]1O[C@H](
    C#Cc2ccc(cc2)C(C)(C)CN)[C@@H](O)[C@H](O)
    [C@@H]1O; CC1C(C(C(C(O1)C#Cc2ccc(cc2)C(C
    )(C)CN)O)O)O; C[CH]1O[CH](C#Cc2ccc(cc2)C
    (C)(C)CN)[CH](O)[CH](O)[CH]1O    		 (2-(4-(beta-L-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine;
    (2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol
    39794
    VJV    		 3 C31 H43 N5 O3 InChI=1S/C31H43N5O3/c1-4-
    31(38,39)13-7-5-6-8-26(35
    -29(37)24-19-30(24)14-16-
    36(3)17-15-30)28-32-20-27
    (34-28)23-11-12-25-22(18-
    23)10-9-21(2)33-25/h9-12,
    18,20,24,26,38-39H,4-8,13
    -17,19H2,1-3H3,(H,32,34)(
    H,35,37)/t24-,26+/m1/s1;
    TUQSZAQBKOXAIB-RSXGOPAZSA-N    		 CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)c
    cc(n3)C)NC(=O)[C@H]4CC45CCN(CC5)C)(O)O;
    CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)
    CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4; CCC(O
    )(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2
    )c3[nH]cc(n3)c4ccc5nc(C)ccc5c4; O=C(C2C1
    (CCN(C)CC1)C2)NC(c3nc(cn3)c5cc4ccc(C)nc4
    cc5)CCCCCC(CC)(O)O; CCC(CCCCCC(c1[nH]cc(
    n1)c2ccc3c(c2)ccc(n3)C)NC(=O)C4CC45CCN(C
    C5)C)(O)O    		 (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
    39795
    VJW    		 1 C17 H20 N2 O6 InChI=1S/C17H20N2O6/c1-8-
    13(20)14(21)15(22)17(24-8
    )19-16(23)12-6-5-11(25-12
    )9-3-2-4-10(18)7-9/h2-8,1
    3-15,17,20-22H,18H2,1H3,(
    H,19,23)/t8-,13+,14+,15-,
    17-/m0/s1;
    QWRWVIPPQRQFMW-VUBKLASDSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O
    )c2ccc(o2)c3cccc(c3)N)O)O)O; C[CH]1O[CH]
    (NC(=O)c2oc(cc2)c3cccc(N)c3)[CH](O)[CH](
    O)[CH]1O; CC1C(C(C(C(O1)NC(=O)c2ccc(o2)c
    3cccc(c3)N)O)O)O; C[C@@H]1O[C@H](NC(=O)c
    2oc(cc2)c3cccc(N)c3)[C@@H](O)[C@H](O)[C@
    @H]1O    		 5-(3-aminophenyl)furan-2-carboxamido-(beta-L-fucopyranose);
    5-(3-aminophenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide
    39796
    VJX    		 3 C19 H15 Cl N2 O4 InChI=1S/C19H15ClN2O4/c20
    -13-7-5-11(6-8-13)18(24)2
    2-16(19(25)26)9-12-10-17(
    23)21-15-4-2-1-3-14(12)15
    /h1-8,10,16H,9H2,(H,21,23
    )(H,22,24)(H,25,26)/t16-/
    m0/s1;
    ALLWOAVDORUJLA-INIZCTEOSA-N    		 OC(=O)[CH](CC1=CC(=O)Nc2ccccc12)NC(=O)c3
    ccc(Cl)cc3; c1ccc2c(c1)C(=CC(=O)N2)CC(C(
    =O)O)NC(=O)c3ccc(cc3)Cl; c1ccc2c(c1)C(=C
    C(=O)N2)C[C@@H](C(=O)O)NC(=O)c3ccc(cc3)C
    l; Clc1ccc(cc1)C(=O)NC(CC1=CC(=O)Nc2cccc
    c21)C(=O)O; OC(=O)[C@H](CC1=CC(=O)Nc2ccc
    cc12)NC(=O)c3ccc(Cl)cc3    		 Rebamipide;
    N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
    39797
    VJY
    CHEMBL4586401
    ZINC000004218925    		 2 C9 H11 N O2 S InChI=1S/C9H11NO2S/c1-6(1
    1)9-4-3-8(13-9)5-10-7(2)1
    2/h3-4H,5H2,1-2H3,(H,10,1
    2);
    UDCCRNVIUZAEHV-UHFFFAOYSA-N    		 CC(=O)NCc1sc(cc1)C(C)=O; CC(=O)c1ccc(s1)
    CNC(=O)C; O=C(C)NCc1ccc(s1)C(C)=O    		 N-[(5-acetylthiophen-2-yl)methyl]acetamide
    39798
    VJZ
    CHEMBL4873217    		 1 C23 H23 N7 O InChI=1S/C23H23N7O/c1-15-
    11-18(20-12-25-29(4)16(20
    )2)6-7-19(15)22-26-27-23(
    31-22)28(3)13-17-5-8-21-2
    4-9-10-30(21)14-17/h5-12,
    14H,13H2,1-4H3;
    SERBYZUNBVTZJZ-UHFFFAOYSA-N    		 Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5
    cnn(c5C)C; CN(Cc1ccc2nccn2c1)c3oc(nn3)c4
    ccc(cc4C)c5cnn(C)c5C    		 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine
    39799
    VK0    		 0 C26 H23 N2 O S InChI=1S/C26H23N2OS/c1-27
    -15-14-20(17-26-28(2)24-6
    -4-5-7-25(24)30-26)22-16-
    19(10-13-23(22)27)18-8-11
    -21(29-3)12-9-18/h4-17H,1
    -3H3/q+1;
    STDKZFOWAXBTNR-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc
    5[n+]4C)/c3c2; COc1ccc(cc1)c1ccc2c(c1)C(
    \C=CN2C)=C\c1sc2ccccc2[n+]1C; C[n+]1c2cc
    ccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5)
    OC)C; C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(c
    c4)c5ccc(cc5)OC)C; COc1ccc(cc1)c2ccc3N(C
    )C=CC(=Cc4sc5ccccc5[n+]4C)c3c2    		 2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
    39800
    VK1    		 1 C13 H21 N5 O2 S2 InChI=1S/C13H21N5O2S2/c1-
    9-8-20-6-5-18(9)11-7-10(1
    6-12(17-11)21-2)13(3-4-13
    )22(14,15)19/h7,9H,3-6,8H
    2,1-2H3,(H3,14,15,19)/t9-
    /m1/s1;
    XGFQEZBAAOLAMH-SECBINFHSA-N    		 CSc1nc(cc(n1)C2(CC2)[S](N)(=N)=O)N3CCOC[
    CH]3C; CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O
    )N3CCOC[C@H]3C; CC1COCCN1c2cc(nc(n2)SC)C
    3(CC3)S(=N)(=O)N; C1(N(CCOC1)c3cc(C2(CC2
    )S(N)(=N)=O)nc(n3)SC)C; C[C@@H]1COCCN1c2
    cc(nc(n2)SC)C3(CC3)S(=N)(=O)N    		 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide
    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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