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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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    # ID Count Chemical
    formula
    InChI;
    InChIKey
    SMILES Ligand
    Name
    40601
    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
    40602
    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)
    40603
    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
    40604
    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
    40605
    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
    40606
    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
    40607
    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
    40608
    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
    40609
    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
    40610
    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
    40611
    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
    40612
    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
    40613
    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
    40614
    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)-$l^{5}-sulfanyl]propanoic acid
    40615
    VI4
    6 C26 H24 N4 O3 InChI=1S/C26H24N4O3/c1-12
    -25(31)16(27)10-19(33-12)
    30-18-9-5-3-7-14(18)21-22
    -15(11-28-26(22)32)20-13-
    6-2-4-8-17(13)29-23(20)24
    (21)30/h2-9,12,16,19,25,2
    9,31H,10-11,27H2,1H3,(H,2
    8,32)/t12-,16+,19+,25-/m0
    /s1;
    QNQXRLNOOGRQEB-FUJFFIKUSA-N
    C[CH]1O[CH](C[CH](N)[CH]1O)n2c3ccccc3c4c
    2c5[nH]c6ccccc6c5c7CNC(=O)c47; C[C@@H]1O
    [C@H](C[C@@H](N)[C@H]1O)n2c3ccccc3c4c2c5
    [nH]c6ccccc6c5c7CNC(=O)c47; C[C@H]1[C@@H
    ]([C@@H](C[C@@H](O1)n2c3ccccc3c4c2c5c(c6
    ccccc6[nH]5)c7c4C(=O)NC7)N)O; CC1C(C(CC(
    O1)n2c3ccccc3c4c2c5c(c6ccccc6[nH]5)c7c4C
    (=O)NC7)N)O
    13-(3-Amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
    40616
    VI5
    ZINC000003298516
    1 C9 H11 F N2 O InChI=1S/C9H11FN2O/c1-11-
    6-9(13)12-8-4-2-3-7(10)5-
    8/h2-5,11H,6H2,1H3,(H,12,
    13);
    RQKDJHXAPOJIDX-UHFFFAOYSA-N
    CNCC(=O)Nc1cccc(F)c1; CNCC(=O)Nc1cccc(c1
    )F; O=C(Nc1cccc(F)c1)CNC
    N-(3-fluorophenyl)-N~2~-methylglycinamide
    40617
    VI6
    1 C16 H14 B F N3 O4 InChI=1S/C16H14BFN3O4/c18
    -12-2-5-15(6-3-12)24-10-1
    3-8-21(20-19-13)14-4-1-11
    -9-25-17(22,23)16(11)7-14
    /h1-8,22-23H,9-10H2;
    WKHJFJHPQIUSQV-UHFFFAOYSA-N
    O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4)
    nn3; B1(c2cc(ccc2CO1)n3cc(nn3)COc4ccc(cc
    4)F)(O)O
    1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole
    40618
    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
    40619
    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
    40620
    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
    40621
    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
    40622
    VIB
    CHEMBL1547
    DB00152
    ZINC000000049153
    38 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
    40623
    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
    40624
    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
    40625
    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
    40626
    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
    40627
    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
    40628
    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
    40629
    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
    40630
    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
    40631
    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
    40632
    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
    40633
    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
    40634
    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
    40635
    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
    40636
    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
    40637
    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
    40638
    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
    40639
    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
    40640
    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
    40641
    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
    40642
    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
    40643
    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
    40644
    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
    40645
    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
    40646
    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
    40647
    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
    40648
    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
    40649
    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
    40650
    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
    40651
    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
    40652
    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
    40653
    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
    40654
    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
    40655
    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
    40656
    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
    40657
    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
    40658
    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
    40659
    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
    40660
    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
    40661
    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
    40662
    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
    40663
    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
    40664
    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
    40665
    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
    40666
    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
    40667
    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
    40668
    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
    40669
    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
    40670
    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
    40671
    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
    40672
    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
    40673
    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
    40674
    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
    40675
    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
    40676
    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
    40677
    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
    40678
    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
    40679
    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
    40680
    VK2
    CHEMBL4875486
    1 C24 H22 N8 O InChI=1S/C24H22N8O/c1-15-
    11-18(22-16(2)29-31(4)20(
    22)12-25)6-7-19(15)23-27-
    28-24(33-23)30(3)13-17-5-
    8-21-26-9-10-32(21)14-17/
    h5-11,14H,13H2,1-4H3;
    LOJVVUQLHLHRMD-UHFFFAOYSA-N
    Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5
    c(nn(c5C#N)C)C; CN(Cc1ccc2nccn2c1)c3oc(n
    n3)c4ccc(cc4C)c5c(C)nn(C)c5C#N
    4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile
    40681
    VK3
    CHEMBL590
    DB00170
    ZINC000000001677
    14 C11 H8 O2 InChI=1S/C11H8O2/c1-7-6-1
    0(12)8-4-2-3-5-9(8)11(7)1
    3/h2-6H,1H3;
    MJVAVZPDRWSRRC-UHFFFAOYSA-N
    CC1=CC(=O)c2ccccc2C1=O; O=C2c1c(cccc1)C(
    =O)C(=C2)C
    MENADIONE;
    VITAMIN K3;
    2-METHYL-1,4-NAPHTHALENEDIONE
    40682
    VK4
    1 C30 H36 Cl2 N2 O5 InChI=1S/C30H36Cl2N2O5/c1
    -19-15-24(13-14-34(19)30(
    38)21-9-5-6-10-21)39-26-1
    8-23(31)17-25(29(26)32)33
    -27(35)16-22(11-12-28(36)
    37)20-7-3-2-4-8-20/h2-4,7
    -8,17-19,21-22,24H,5-6,9-
    16H2,1H3,(H,33,35)(H,36,3
    7)/t19-,22-,24-/m1/s1;
    NWXXXIQTJWEGQR-ZFJSRUIDSA-N
    c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)=
    O)C)NC(=O)CC(c4ccccc4)CCC(O)=O; C[CH]1C[
    CH](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C
    [CH](CCC(O)=O)c4ccccc4)c3Cl; C[C@@H]1C[C
    @@H](CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=
    O)C[C@@H](CCC(=O)O)c4ccccc4)Cl; C[C@@H]1
    C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(
    =O)C[C@@H](CCC(O)=O)c4ccccc4)c3Cl; CC1CC
    (CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)CC
    (CCC(=O)O)c4ccccc4)Cl
    (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
    40683
    VK5
    CHEMBL4879190
    1 C32 H35 N9 O InChI=1S/C32H35N9O/c1-20-
    14-26(29-21(2)37-40(7)22(
    29)3)15-34-30(20)31-35-36
    -32(42-31)39(6)18-24-10-1
    3-28-33-16-27(41(28)19-24
    )25-11-8-23(9-12-25)17-38
    (4)5/h8-16,19H,17-18H2,1-
    7H3;
    CZIXXCVLEHVEBZ-UHFFFAOYSA-N
    Cc1cc(cnc1c2nnc(o2)N(C)Cc3ccc4ncc(n4c3)c
    5ccc(cc5)CN(C)C)c6c(nn(c6C)C)C; CN(C)Cc1
    ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc
    5C)c6c(C)nn(C)c6C)cn23
    ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
    40684
    VK6
    1 C16 H17 N3 O6 S2 InChI=1S/C16H17N3O6S2/c20
    -14(21)8-12-10-26-16(19(1
    2)23)17-15(22)11-6-7-18(9
    -11)27(24,25)13-4-2-1-3-5
    -13/h1-5,10-11,23H,6-9H2,
    (H,20,21)/b17-16-/t11-/m1
    /s1;
    SIHOQGBZZIZREU-RRGFCBMYSA-N
    ON1C(=CSC1=NC(=O)[C@@H]2CCN(C2)[S](=O)(=
    O)c3ccccc3)CC(O)=O; c1ccc(cc1)S(=O)(=O)N
    2CC[C@H](C2)C(=O)/N=C\3/N(C(=CS3)CC(=O)O
    )O; c1ccc(cc1)S(=O)(=O)N2CCC(C2)C(=O)N=C
    3N(C(=CS3)CC(=O)O)O; ON1C(=CSC1=NC(=O)[C
    H]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O
    2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid
    40685
    VK7
    CHEMBL4752644
    1 C30 H26 F8 N2 O5 S InChI=1S/C30H26F8N2O5S/c3
    1-20-6-8-21(9-7-20)46(44,
    45)27-11-12-40(25(41)16-1
    -3-17(4-2-16)26(42)43)24(
    27)10-5-18-13-23(19(15-39
    )14-22(18)27)28(32,29(33,
    34)35)30(36,37)38/h6-9,13
    -14,16-17,24H,1-5,10-12H2
    ,(H,42,43)/t16-,17-,24-,2
    7-/m1/s1;
    SHXNYZOAPQIDHP-MUFCAHJZSA-N
    OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]
    2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)
    F)[S](=O)(=O)c5ccc(F)cc5; OC(=O)[C@@H]1C
    C[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(
    c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O
    )(=O)c5ccc(F)cc5; c1cc(ccc1F)S(=O)(=O)C2
    3CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)
    F)F)C#N)C(=O)C5CCC(CC5)C(=O)O; c2(c(C(C(
    F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3cc
    c(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O
    )C#N; c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@
    @H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F
    )C#N)C(=O)C5CCC(CC5)C(=O)O
    trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
    40686
    VK8
    5 C25 H20 N4 O3 InChI=1S/C25H20N4O3/c30-2
    0-10-6-18(7-11-20)15-29-2
    5(32)28-16-23(19-8-12-21(
    31)13-9-19)26-22(24(28)27
    -29)14-17-4-2-1-3-5-17/h1
    -13,16,30-31H,14-15H2;
    FAFQJYQLYIUGAT-UHFFFAOYSA-N
    Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(
    O)cc5)C2=O)cc1; c1ccc(cc1)CC2=NC(=CN3C2=
    NN(C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O
    6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
    40687
    VK9
    1 C18 H27 N7 O2 S2 InChI=1S/C18H27N7O2S2/c19
    -17-16-18(23-11-22-17)25(
    12-24-16)10-15(27)21-8-3-
    7-20-14(26)5-2-1-4-13-6-9
    -28-29-13/h11-13H,1-10H2,
    (H,20,26)(H,21,27)(H2,19,
    22,23)/t13-/m1/s1;
    AIPYQGISPXYWAZ-CYBMUJFWSA-N
    Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[C@@H]3CCS
    S3)cnc12; c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC
    (=O)CCCCC3CCSS3)N; Nc1ncnc2n(CC(=O)NCCCN
    C(=O)CCCC[CH]3CCSS3)cnc12; c1nc(c2c(n1)n
    (cn2)CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)N
    ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide
    40688
    VKA
    2 C64 H84 F3 N11 O7 S InChI=1S/C64H84F3N11O7S/c
    1-43-58(86-42-71-43)46-20
    -18-44(19-21-46)38-70-61(
    84)54-36-49(79)41-78(54)6
    2(85)59(63(2,3)4)73-56(81
    )17-12-10-8-6-7-9-11-16-5
    5(80)68-24-25-75-28-30-76
    (31-29-75)40-45-14-13-15-
    47(34-45)48-22-23-53(77-3
    2-26-74(5)27-33-77)52(35-
    48)72-60(83)50-39-69-57(8
    2)37-51(50)64(65,66)67/h1
    3-15,18-23,34-35,39,42,49
    ,54,59,79H,6-12,16-17,24-
    33,36-38,40-41H2,1-5H3,(H
    ,68,80)(H,70,84)(H,72,83)
    (H,73,81)/t49-,54+,59-/m1
    /s1;
    OFTPQBXGPMFYDS-QWQPEEPRSA-N
    Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCC
    (=O)NCCN4CCN(CC4)Cc5cccc(c5)c6ccc(c(c6)N
    C(=O)C7=C(CC(=O)N=C7)C(F)(F)F)N8CCN(CC8)
    C)O; CN1CCN(CC1)c2ccc(cc2NC(=O)C3=C(CC(=
    O)N=C3)C(F)(F)F)c4cccc(CN5CCN(CCNC(=O)CC
    CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H
    ]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)CC5
    )c4; c1(c(ncs1)C)c2ccc(cc2)CNC(=O)C8N(C(
    =O)C(C(C)(C)C)NC(CCCCCCCCCC(NCCN7CCN(Cc6
    cc(c5cc(NC(C=3C=NC(=O)CC=3C(F)(F)F)=O)c(
    N4CCN(CC4)C)cc5)ccc6)CC7)=O)=O)CC(C8)O;
    Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C(C(C)(C)C)NC(=O)CCCCCCCCCC(=O)NCCN4CCN(
    CC4)Cc5cccc(c5)c6ccc(c(c6)NC(=O)C7=C(CC(
    =O)N=C7)C(F)(F)F)N8CCN(CC8)C)O; CN1CCN(C
    C1)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F
    )F)c4cccc(CN5CCN(CCNC(=O)CCCCCCCCCC(=O)N
    [CH](C(=O)N6C[CH](O)C[CH]6C(=O)NCc7ccc(c
    c7)c8scnc8C)C(C)(C)C)CC5)c4
    3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide;
    Protac MS33
    40689
    VKB
    ZINC000003649955
    1 C17 H15 N3 O InChI=1S/C17H15N3O/c18-17
    -15(10-12-4-2-1-3-5-12)20
    -16(11-19-17)13-6-8-14(21
    )9-7-13/h1-9,11,21H,10H2,
    (H2,18,19);
    BWNPYAKFDUFNND-UHFFFAOYSA-N
    Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3; c1ccc(c
    c1)Cc2c(ncc(n2)c3ccc(cc3)O)N
    4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol
    40690
    VKC
    1 C4 H8 O4 InChI=1S/C4H8O4/c5-1-2-8-
    3-4(6)7/h5H,1-3H2,(H,6,7)
    /p-1;
    VDNMIIDPBBCMTM-UHFFFAOYSA-M
    [O-]C(=O)COCCO; OCCOCC(O)=O; C(COCC(=O)O
    )O
    (2-hydroxyethoxy)acetic acid
    40691
    VKD
    ZINC000060325171
    1 C21 H21 F3 I N3 O2 InChI=1S/C21H21F3IN3O2/c2
    2-14-6-5-13(19(18(14)24)2
    7-16-7-4-12(25)9-15(16)23
    )20(29)28-10-21(30,11-28)
    17-3-1-2-8-26-17/h4-7,9,1
    7,26-27,30H,1-3,8,10-11H2
    /t17-/m1/s1;
    BSMCAPRUBJMWDF-QGZVFWFLSA-N
    OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc
    3F)[C@H]4CCCCN4; c1cc(c(cc1I)F)Nc2c(ccc(
    c2F)F)C(=O)N3CC(C3)([C@H]4CCCCN4)O; OC1(
    CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[
    CH]4CCCCN4; C1CCCNC1C4(CN(C(c2c(c(c(cc2)
    F)F)Nc3ccc(I)cc3F)=O)C4)O; c1cc(c(cc1I)F
    )Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O
    Cobimetinib;
    {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone
    40692
    VKE
    CHEMBL4539856
    ZINC000032123984
    2 C11 H9 O7 P InChI=1S/C11H9O7P/c12-11-
    1-6(4-19(13,14)15)7-2-9-1
    0(17-5-16-9)3-8(7)18-11/h
    1-3H,4-5H2,(H2,13,14,15);
    RMWCNOJRLBGOBW-UHFFFAOYSA-N
    c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(O)O; C(
    P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3; O[
    P](O)(=O)CC1=CC(=O)Oc2cc3OCOc3cc12
    [(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
    40693
    VKF
    ZINC000008698360
    1 C8 H6 F2 O2 InChI=1S/C8H6F2O2/c9-7(10
    )5-1-3-6(4-2-5)8(11)12/h1
    -4,7H,(H,11,12);
    AVYXJQFZBUXNHB-UHFFFAOYSA-N
    c1cc(ccc1C(F)F)C(=O)O; FC(F)c1ccc(cc1)C(
    =O)O; OC(=O)c1ccc(cc1)C(F)F
    4-(difluoromethyl)benzoic acid
    40694
    VKG
    2 C25 H24 F I N6 O5 S InChI=1S/C25H24FIN6O5S/c1
    -13-21-20(22(31(3)23(13)3
    4)29-19-10-7-14(27)11-18(
    19)26)24(35)33(16-8-9-16)
    25(36)32(21)17-6-4-5-15(1
    2-17)30-39(37,38)28-2/h4-
    7,10-12,16,28-30H,8-9H2,1
    -3H3;
    DNNMBAWCLGMMRJ-UHFFFAOYSA-N
    CNS(Nc1cccc(c1)N5C(N(C2CC2)C(C=3C5=C(C(=
    O)N(C=3Nc4ccc(I)cc4F)C)C)=O)=O)(=O)=O; C
    C1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N(
    C(=O)N2c4cccc(c4)NS(=O)(=O)NC)C5CC5; CN[
    S](=O)(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O
    )C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C
    N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide
    40695
    VKH
    7 C7 H16 N O4 InChI=1S/C7H15NO4/c8-4-1-
    5(10)7(12)6(11)3(4)2-9/h3
    -7,9-12H,1-2,8H2/p+1/t3-,
    4-,5+,6+,7+/m0/s1;
    FGLYJEXIORSHSO-PAMBMQIZSA-O
    C1C(C(C(C(C1O)O)O)CO)[NH3+]; [NH3+][C@H]
    1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO; C1
    [C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)
    CO)[NH3+]; [NH3+][CH]1C[CH](O)[CH](O)[CH
    ](O)[CH]1CO
    (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
    40696
    VKI
    0 C45 H55 N6 O7 S2 InChI=1S/C45H54N6O7S2/c1-
    50-20-17-33(35-27-32(13-1
    6-37(35)50)31-11-14-34(55
    -2)15-12-31)28-43-51(38-7
    -3-4-8-39(38)60-43)29-42(
    53)47-19-22-57-24-26-58-2
    5-23-56-21-18-46-41(52)10
    -6-5-9-40-44-36(30-59-40)
    48-45(54)49-44/h3-4,7-8,1
    1-17,20,27-28,36,40,44H,5
    -6,9-10,18-19,21-26,29-30
    H2,1-2H3,(H3-,46,47,48,49
    ,52,53,54)/p+1;
    WHIFPTXUSZXQNM-UHFFFAOYSA-O
    COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc
    5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7
    NC(=O)NC67)\c3c2; COc1ccc(cc1)c2ccc3N(C)
    C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOC
    CNC(=O)CCCCC6SCC7NC(=O)NC67)c3c2; CN1C=C
    C(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCC
    NC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)
    c7ccc(cc7)OC; CN1C=C/C(=C\c2[n+](c3ccccc
    3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS
    4)NC(=O)N5)/c6c1ccc(c6)c7ccc(cc7)OC; O=C
    1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c
    4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc43)c3ccc(
    OC)cc3)SCC2N1
    3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
    40697
    VKJ
    ZINC000263620554
    0 C30 H28 N5 O10 P InChI=1S/C30H28N5O10P/c36
    -17-9-19(45-18(17)10-44-4
    6(41,42)43)35-11-31-24-28
    (35)33-30(34-29(24)40)32-
    23-22-15-7-6-13-3-1-2-12-
    4-5-14(21(15)20(12)13)8-1
    6(22)25(37)27(39)26(23)38
    /h1-8,11,17-19,23,25-27,3
    6-39H,9-10H2,(H2,41,42,43
    )(H2,32,33,34,40)/t17-,18
    +,19+,23-,25+,26+,27-/m0/
    s1;
    IKLPJCZKMODXAH-KCAXFQNZSA-N
    c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(C4O)O
    )O)NC6=Nc7c(ncn7C8CC(C(O8)COP(=O)(O)O)O)
    C(=O)N6; c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C
    @@H]([C@H]([C@H]([C@@H]4O)O)O)NC6=Nc7c(n
    cn7[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O)
    C(=O)N6; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)
    (O)=O)n2cnc3C(=O)NC(=Nc23)N[C@@H]4[C@@H]
    (O)[C@@H](O)[C@H](O)c5cc6ccc7cccc8ccc(c4
    5)c6c78; O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3
    c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC
    6=O)CC8O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=
    O)n2cnc3C(=O)NC(=Nc23)N[CH]4[CH](O)[CH](
    O)[CH](O)c5cc6ccc7cccc8ccc(c45)c6c78
    2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
    40698
    VKK
    CHEMBL464612
    ZINC000013507867
    1 C15 H18 O8 InChI=1S/C15H18O8/c16-7-1
    0-12(19)13(20)14(21)15(22
    -10)23-11(18)6-3-8-1-4-9(
    17)5-2-8/h1-6,10,12-17,19
    -21H,7H2/b6-3+/t10-,12-,1
    3+,14-,15+/m1/s1;
    DSNCQKUYZOSARM-QVLXMGEUSA-N
    OC[CH]1O[CH](OC(=O)C=Cc2ccc(O)cc2)[CH](O
    )[CH](O)[CH]1O; OC[C@H]1O[C@@H](OC(=O)\C
    =C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
    ; c1cc(ccc1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)
    O)O; c1cc(ccc1/C=C/C(=O)O[C@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O)O
    p-coumaroyl glucose;
    [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
    40699
    VKL
    1 C12 H12 F2 N4 InChI=1S/C12H11F2N4/c1-17
    -12-15-4-5-18(12)7-11(16-
    17)8-2-3-9(13)10(14)6-8/h
    2-3,6-7H,4-5H2,1H3/q+1/p+
    1;
    LPONEBABNALWCF-UHFFFAOYSA-O
    C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2;
    C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3
    3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene
    40700
    VKM
    CHEMBL5076509
    4 C19 H17 F N6 O3 InChI=1S/C19H17FN6O3/c1-2
    5-9-21-18-16(25)19(27)26(
    10-22-18)7-15-23-17(24-29
    -15)12-6-14(28-8-12)11-2-
    4-13(20)5-3-11/h2-5,9-10,
    12,14H,6-8H2,1H3/t12-,14+
    /m0/s1;
    KVSPYEYQFMGJNK-GXTWGEPZSA-N
    Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)
    c5ccc(F)cc5)C(=O)c12; Cn1cnc2c1C(=O)N(C=
    N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5
    )F; Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2)
    no3)C=Nc4nc5)=O; Cn1cnc2c1C(=O)N(C=N2)Cc
    3nc(no3)C4CC(OC4)c5ccc(cc5)F; Cn1cnc2N=C
    N(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C
    (=O)c12
    1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
    40701
    VKN
    6 C7 H14 O6 InChI=1S/C7H14O6/c8-1-2-3
    (9)5(11)7(13)6(12)4(2)10/
    h2-13H,1H2/t2-,3-,4-,5+,6
    +,7+/m1/s1;
    QFYQIWDMMSKNFF-MAFUWASYSA-N
    C(C1C(C(C(C(C1O)O)O)O)O)O; C(C1[C@H]([C@
    @H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[CH]1[
    CH](O)[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@
    @H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C
    @@H]1O
    (1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
    40702
    VKO
    ZINC000050291265
    2 C13 H15 N O3 InChI=1S/C13H15NO3/c1-9-4
    -2-3-5-10(9)8-14-11(15)13
    (6-7-13)12(16)17/h2-5H,6-
    8H2,1H3,(H,14,15)(H,16,17
    );
    ZRJDEOZVQDFPRH-UHFFFAOYSA-N
    Cc1ccccc1CNC(=O)C2(CC2)C(=O)O; O=C(O)C1(
    CC1)C(=O)NCc1ccccc1C; Cc1ccccc1CNC(=O)C2
    (CC2)C(O)=O
    1-{[(2-methylphenyl)methyl]carbamoyl}cyclopropane-1-carboxylic acid
    40703
    VKP
    CHEMBL4762625
    2 C16 H19 Cl2 N5 S InChI=1S/C16H19Cl2N5S/c1-
    16(20)5-7-23(8-6-16)12-9-
    21-15(14(19)22-12)24-11-4
    -2-3-10(17)13(11)18/h2-4,
    9H,5-8,20H2,1H3,(H2,19,22
    );
    VPEZYDNNURIHBQ-UHFFFAOYSA-N
    c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(C
    C3)C; CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c
    3Cl)Cl)N; CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl
    )c3Cl)c(N)n2
    6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
    40704
    VKQ
    CHEMBL5197101
    2 C23 H27 N5 O2 InChI=1S/C23H27N5O2/c1-3-
    17-13-18-5-4-16(12-21(18)
    26-22(17)29)15-27-8-10-28
    (11-9-27)19-6-7-20(25-14-
    19)23(30)24-2/h4-7,12-14H
    ,3,8-11,15H2,1-2H3,(H,24,
    30)(H,26,29);
    CEIZJAXIHJZKRG-UHFFFAOYSA-N
    CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC
    )cc2NC1=O; CCC1=Cc2ccc(cc2NC1=O)CN3CCN(C
    C3)c4ccc(nc4)C(=O)NC
    5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
    40705
    VKS
    CHEMBL4650521
    2 C18 H24 Cl N7 O S InChI=1S/C18H24ClN7OS/c1-
    10-14(20)18(9-27-10)3-6-2
    6(7-4-18)12-8-24-17(16(22
    )25-12)28-11-2-5-23-15(21
    )13(11)19/h2,5,8,10,14H,3
    -4,6-7,9,20H2,1H3,(H2,21,
    23)(H2,22,25)/t10-,14+/m0
    /s1;
    UCJZOKGUEJUNIO-IINYFYTJSA-N
    CC1C(C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4C
    l)N)CO1)N; C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc
    4ccnc(N)c4Cl)c(N)n3)[C@@H]1N; C[C@H]1[C@
    H](C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)
    N)CO1)N; C[CH]1OCC2(CCN(CC2)c3cnc(Sc4ccn
    c(N)c4Cl)c(N)n3)[CH]1N; c1cc(c(c(N)n1)Cl
    )Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4
    (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
    40706
    VKT
    CHEMBL5181905
    2 C21 H27 N5 O InChI=1S/C21H27N5O/c1-4-1
    7-12-18-6-5-16(11-19(18)2
    3-20(17)27)14-25-7-9-26(1
    0-8-25)21-22-13-15(2)24(2
    1)3/h5-6,11-13H,4,7-10,14
    H2,1-3H3,(H,23,27);
    VOQRBLKAJQZWAI-UHFFFAOYSA-N
    CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ncc(n4
    C)C; CCC1=Cc2ccc(CN3CCN(CC3)c4ncc(C)n4C)
    cc2NC1=O
    7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one
    40707
    VKV
    CHEMBL146346
    ZINC000003981490
    2 C23 H40 O3 InChI=1S/C23H40O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-26-23
    (21-24)22-25/h6-7,9-10,12
    -13,15-16,23-25H,2-5,8,11
    ,14,17-22H2,1H3/b7-6-,10-
    9-,13-12-,16-15-;
    CUJUUWXZAQHCNC-DOFZRALJSA-N
    CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
    ; CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCCOC(CO)
    CO; C(CO)(OCCCC\C=C/C\C=C/C/C=C\C/C=C\CC
    CCC)CO; CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO
    2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol;
    2-Arachidonyl Glycerol Ether
    40708
    VKW
    CHEMBL5193246
    2 C20 H25 Cl N6 O InChI=1S/C20H25ClN6O/c1-1
    4-13-22-20(25(14)2)27-11-
    9-26(10-12-27)8-4-7-17-23
    -18-15(19(28)24-17)5-3-6-
    16(18)21/h3,5-6,13H,4,7-1
    2H2,1-2H3,(H,23,24,28);
    HVYNZDGGVRBTFE-UHFFFAOYSA-N
    Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O
    )N3)CC2; Cc1cnc(n1C)N2CCN(CC2)CCCC3=Nc4c
    (cccc4Cl)C(=O)N3
    8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one
    40709
    VKX
    ZINC000019947314
    2 C13 H16 N2 O InChI=1S/C13H16N2O/c16-12
    -7-8-13(11-5-2-1-3-6-11)1
    4-9-4-10-15(12)13/h1-3,5-
    6,14H,4,7-10H2/t13-/m0/s1;
    VXKUXARBYXJFRT-ZDUSSCGKSA-N
    c1ccc(cc1)C23CCC(=O)N2CCCN3; O=C1CC[C]2(
    NCCCN12)c3ccccc3; O=C1CC[C@@]2(NCCCN12)c
    3ccccc3; O=C1CCC2(NCCCN12)c1ccccc1; c1cc
    c(cc1)[C@]23CCC(=O)N2CCCN3
    (5R,8aS)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-one
    40710
    VKZ
    3 C24 H30 Cl Ir N4 O3 S InChI=1S/C14H16N4O3S.C10H
    15.ClH.Ir/c15-11-6-8-17-1
    3(9-11)14(19)18-7-5-10-1-
    3-12(4-2-10)22(16,20)21;1
    -6-7(2)9(4)10(5)8(6)3;;/h
    1-4,6,8-9H,5,7H2,(H5,15,1
    6,17,18,19,20,21);1-5H3;1
    H;/q;;;+3/p-2;
    OZNKLFOMSCDAEE-UHFFFAOYSA-L
    CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(C
    Cc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2; CC12C
    3([Ir]1456(C2(C4(C53C)C)C)([n+]7ccc(cc7C
    (=O)N6CCc8ccc(cc8)S(=O)(=O)N)N)Cl)C
    4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
    40711
    VL0
    2 C20 H17 N O5 S InChI=1S/C20H17NO5S/c22-1
    9-11-10-17(13-18(19)20(23
    )24)27(25,26)21-16-8-6-15
    (7-9-16)12-14-4-2-1-3-5-1
    4/h1-11,13,21-22H,12H2,(H
    ,23,24);
    RLHVRGDXIJZLQC-UHFFFAOYSA-N
    OC(=O)c1cc(ccc1O)[S](=O)(=O)Nc2ccc(Cc3cc
    ccc3)cc2; c1ccc(cc1)Cc2ccc(cc2)NS(=O)(=O
    )c3ccc(c(c3)C(=O)O)O
    2-oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid
    40712
    VL1
    CHEMBL592445
    DB11896
    ZINC000049757175
    1 C32 H41 N9 O4 InChI=1S/C32H41N9O4/c1-38
    (2)27-11-13-39(14-12-27)2
    9(42)24-5-9-26(10-6-24)34
    -32(43)33-25-7-3-23(4-8-2
    5)28-35-30(40-15-19-44-20
    -16-40)37-31(36-28)41-17-
    21-45-22-18-41/h3-10,27H,
    11-22H2,1-2H3,(H2,33,34,4
    3);
    DWZAEMINVBZMHQ-UHFFFAOYSA-N
    CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3c
    cc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6; CN(
    C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)
    c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2; C(N1CC
    C(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3
    CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O
    Gedatolisib;
    N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
    40713
    VL2
    1 C24 H28 Cl Ir N4 O5 S InChI=1S/C14H14N4O5S.C10H
    15.ClH.Ir/c15-24(22,23)12
    -3-1-10(2-4-12)5-7-17-14(
    19)13-9-11(18(20)21)6-8-1
    6-13;1-6-7(2)9(4)10(5)8(6
    )3;;/h1-4,6,8-9H,5,7H2,(H
    3,15,17,19,22,23);1-5H3;1
    H;/q;;;+3/p-2;
    WUOZRCRVUWNRSO-UHFFFAOYSA-L
    CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN
    3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2;
    CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7cc
    c(cc7C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)N(=O)
    =O)Cl)C
    4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
    40714
    VL4
    ZINC000095921395
    4 C27 H32 N2 O7 InChI=1S/C27H32N2O7/c1-29
    (14-18-7-2-3-8-21(18)26(3
    2)28-13-17-5-4-6-17)15-19
    -9-11-22-25(24(19)27(33)3
    4)35-16-20(36-22)10-12-23
    (30)31/h2-3,7-9,11,17,20H
    ,4-6,10,12-16H2,1H3,(H,28
    ,32)(H,30,31)(H,33,34)/t2
    0-/m0/s1;
    LOEPUEZHCDNOEG-FQEVSTJZSA-N
    CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=
    O)O)OCC(O4)CCC(=O)O; O=C(NCC1CCC1)c2cccc
    c2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O;
    CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=
    O)O)OC[C@@H](O4)CCC(=O)O; CN(Cc1ccccc1C(
    =O)NCC2CCC2)Cc3ccc4O[CH](CCC(O)=O)COc4c3
    C(O)=O; CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc
    4O[C@@H](CCC(O)=O)COc4c3C(O)=O
    (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    40715
    VL5
    4 C25 H34 N8 O10 S2 InChI=1S/C25H34N8O10S2/c1
    -25(2,33-43-45(38,39)40)1
    9(11-34)31-22(35)20(17-13
    -44-24(27)30-17)32-42-18(
    23(36)37)12-41-16-7-5-14(
    6-8-16)21(26)29-15-4-3-9-
    28-10-15/h5-8,11,13,15,18
    -19,28,33H,3-4,9-10,12H2,
    1-2H3,(H2,26,29)(H2,27,30
    )(H,31,35)(H,36,37)(H,38,
    39,40)/b32-20-/t15-,18+,1
    9-/m1/s1;
    NFNVPYWCKFTXAX-OOLKDPNPSA-N
    CC(C)(C(C=O)NC(=O)C(=NOC(COc1ccc(cc1)C(=
    N)NC2CCCNC2)C(=O)O)c3csc(n3)N)NOS(=O)(=O
    )O; CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=N
    O[CH](COc1ccc(cc1)C(=N)N[CH]2CCCNC2)C(O)
    =O)c3csc(N)n3)C=O; CC(C)(NO[S](O)(=O)=O)
    [C@H](NC(=O)C(=N\O[C@@H](COc1ccc(cc1)C(=
    N)N[C@@H]2CCCNC2)C(O)=O)/c3csc(N)n3)C=O;
    [H]/N=C(/c1ccc(cc1)OC[C@@H](C(=O)O)O/N=
    C(/c2csc(n2)N)\C(=O)N[C@H](C=O)C(C)(C)NO
    S(=O)(=O)O)\N[C@@H]3CCCNC3
    (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid;
    AIC499 (bound)
    40716
    VL6
    4 C30 H40 N4 O7 S InChI=1S/C30H40N4O7S/c1-1
    8(2)27(25-15-26(33-41-25)
    40-13-12-39-11-10-38-5)30
    (37)34-16-23(35)14-24(34)
    29(36)32-19(3)21-6-8-22(9
    -7-21)28-20(4)31-17-42-28
    /h6-9,15,17-19,23-24,27,3
    5H,10-14,16H2,1-5H3,(H,32
    ,36);
    NBSZVQIAZCKTLM-UHFFFAOYSA-N
    COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH]
    (O)C[CH]2C(=O)N[CH](C)c3ccc(cc3)c4scnc4C
    ; COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C
    [C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3)
    c4scnc4C; Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)
    C3CC(CN3C(=O)C(c4cc(no4)OCCOCCOC)C(C)C)O
    ; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@
    H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCOCC
    OC)C(C)C)O
    (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    40717
    VL7
    ZINC000013540278
    2 C21 H38 O4 InChI=1S/C21H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-20(18
    -22)19-23/h6-7,9-10,20,22
    -23H,2-5,8,11-19H2,1H3/b7
    -6-,10-9-;
    IEPGNWMPIFDNSD-HZJYTTRNSA-N
    CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO; CC
    CCCC=CCC=CCCCCCCCC(=O)OC(CO)CO; CCCCC\C=
    C/C\C=C/CCCCCCCC(=O)OC(CO)CO; C(CC(=O)OC
    (CO)CO)CCCCCC=[C@H]C\C=C/CCCCC
    1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
    40718
    VL8
    ZINC000096034555
    1 C11 H13 Cl2 N O2 InChI=1S/C11H13Cl2NO2/c1-
    3-10(11(15)14-2)16-7-4-5-
    8(12)9(13)6-7/h4-6,10H,3H
    2,1-2H3,(H,14,15)/t10-/m1
    /s1;
    CWZMYVACWFQQKV-SNVBAGLBSA-N
    CCC(C(=O)NC)Oc1ccc(c(c1)Cl)Cl; CC[CH](Oc
    1ccc(Cl)c(Cl)c1)C(=O)NC; CC[C@H](C(=O)NC
    )Oc1ccc(c(c1)Cl)Cl; CC[C@@H](Oc1ccc(Cl)c
    (Cl)c1)C(=O)NC; Clc1ccc(OC(CC)C(=O)NC)cc
    1Cl
    (2R)-2-(3,4-dichlorophenoxy)-N-methylbutanamide
    40719
    VL9
    1 C36 H38 Cl2 N3 O7 S InChI=1S/C36H38Cl2N3O7S/c
    1-45-29-10-8-24(16-31(29)
    46-2)30(17-26-27(37)19-41
    (44)20-28(26)38)47-35(42)
    33-11-9-25(49-33)18-39-34
    (23-6-4-3-5-7-23)36(43)48
    -32-21-40-14-12-22(32)13-
    15-40/h3-11,16,19-20,22,3
    0,32,34,39,44H,12-15,17-1
    8,21H2,1-2H3/t30-,32-,34+
    /m0/s1;
    IMHXWUGXDHLPGY-LEEDBYTESA-N
    COc1ccc(cc1OC)[CH](Cc2c(Cl)c[n](O)cc2Cl)
    OC(=O)c3sc(CN[CH](C(=O)O[CH]4CN5CCC4CC5)
    c6ccccc6)cc3; COc1ccc(cc1OC)[C@H](Cc2c(C
    l)c[n](O)cc2Cl)OC(=O)c3sc(CN[C@@H](C(=O)
    O[C@H]4CN5CCC4CC5)c6ccccc6)cc3; COc1ccc(
    cc1OC)[C@H](CC2=C(C=[N](C=C2Cl)O)Cl)OC(=
    O)c3ccc(s3)CN[C@H](c4ccccc4)C(=O)O[C@H]5
    CN6CCC5CC6; COc1ccc(cc1OC)C(CC2=C(C=[N](
    C=C2Cl)O)Cl)OC(=O)c3ccc(s3)CNC(c4ccccc4)
    C(=O)OC5CN6CCC5CC6
    [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-4-yl]-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1~{R})-2-[[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate
    40720
    VLA
    1 C20 H23 N7 O5 InChI=1S/C20H23N7O5/c21-1
    7-16-13(26-20(22)27-17)6-
    5-12(24-16)9-23-11-3-1-10
    (2-4-11)18(30)25-14(19(31
    )32)7-8-15(28)29/h1-4,14,
    23H,5-9H2,(H,25,30)(H,28,
    29)(H,31,32)(H4,21,22,26,
    27)/t14-/m0/s1;
    QECVBNUHIUCZFO-AWEZNQCLSA-N
    C(=O)(c3ccc(NCC=2CCc1c(c(nc(N)n1)N)N=2)c
    c3)NC(CCC(O)=O)C(=O)O; c1cc(ccc1C(=O)NC(
    CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2;
    Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N
    [C@@H](CCC(O)=O)C(O)=O; c1cc(ccc1C(=O)N[
    C@@H](CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)
    N)CC2; Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)
    C(=O)N[CH](CCC(O)=O)C(O)=O
    N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid
    40721
    VLB
    CHEMBL159
    DB00570
    ZINC000085432544
    14 C46 H58 N4 O9 InChI=1S/C46H58N4O9/c1-8-
    42(54)23-28-24-45(40(52)5
    7-6,36-30(15-19-49(25-28)
    26-42)29-13-10-11-14-33(2
    9)47-36)32-21-31-34(22-35
    (32)56-5)48(4)38-44(31)17
    -20-50-18-12-16-43(9-2,37
    (44)50)39(59-27(3)51)46(3
    8,55)41(53)58-7/h10-14,16
    ,21-22,28,37-39,47,54-55H
    ,8-9,15,17-20,23-26H2,1-7
    H3/t28-,37-,38+,39+,42-,4
    3+,44+,45-,46-/m0/s1;
    JXLYSJRDGCGARV-CFWMRBGOSA-N
    CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34
    )[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H
    ]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9C
    C[C@]67[C@H]89)C(=O)OC)C1; O=C(OC)C4(c2c
    (c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c5c(OC
    )cc6c(c5)C89C(N6C)C(O)(C(=O)OC)C(OC(=O)C
    )C7(C=CCN(C78)CC9)CC; CCC1(CC2CC(c3c(c4c
    cccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C
    68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)
    CC)C)C(=O)OC)O; CC[C@@]1(C[C@H]2C[C@@](c
    3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc
    5OC)[N@@]([C@@H]7[C@]68CC[N@]9[C@H]8[C@@
    ](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)
    CC)C)C(=O)OC)O; CC[C]1(O)C[CH]2CN(CCc3c(
    [nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5
    OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)
    C=CCN9CC[C]67[CH]89)C(=O)OC)C1
    (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE;
    VINBLASTINE
    40722
    VLC
    3 C24 H28 N6 O3 InChI=1S/C24H28N6O3/c1-32
    -10-11-33-23-12-16(8-9-26
    -23)30-17-6-7-18(30)15-29
    (14-17)21-13-20(27-28-24(
    21)25)19-4-2-3-5-22(19)31
    /h2-5,8-9,12-13,17-18,31H
    ,6-7,10-11,14-15H2,1H3,(H
    2,25,28)/t17-,18+;
    VDJLADNPSHUUOZ-HDICACEKSA-N
    COCCOc1cc(ccn1)N2C3CCC2CN(C3)c4cc(nnc4N)
    c5ccccc5O; COCCOc1cc(ccn1)N2[CH]3CC[CH]2
    CN(C3)c4cc(nnc4N)c5ccccc5O; COCCOc1cc(cc
    n1)N2[C@@H]3CC[C@H]2CN(C3)c4cc(nnc4N)c5c
    cccc5O
    2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
    40723
    VLD
    1 C30 H38 N9 O13 P InChI=1S/C30H38N9O13P/c31
    -25-24-18(35-29(32)36-25)
    6-5-17(10-33-16-3-1-14(2-
    4-16)26(43)34-19(28(45)46
    )7-8-23(41)42)38(24)11-15
    -12-39(30(47)37-27(15)44)
    22-9-20(40)21(52-22)13-51
    -53(48,49)50/h1-4,12,17,1
    9-22,33,40H,5-11,13H2,(H,
    34,43)(H,41,42)(H,45,46)(
    H,37,44,47)(H2,48,49,50)(
    H4,31,32,35,36)/t17-,19+,
    20+,21-,22-/m1/s1;
    OYTZJQBUPHBEFY-WHCFWRGISA-N
    Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@H](CCc2n
    1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)
    =O; N4(C(=O)NC(C(CN2c3c(nc(nc3CCC2CNc1cc
    c(C(NC(CCC(=O)O)C(=O)O)=O)cc1)N)N)=C4)=O
    )C5CC(C(COP(=O)(O)O)O5)O; c1cc(ccc1C(=O)
    NC(CCC(=O)O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N
    )N2CC4=CN(C(=O)NC4=O)C5CC(C(O5)COP(=O)(O
    )O)O; c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=
    O)O)NC[C@H]2CCc3c(c(nc(n3)N)N)N2CC4=CN(C
    (=O)NC4=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)
    (O)O)O; Nc1nc(N)c2N(CC3=CN([CH]4C[CH](O)
    [CH](CO[P](O)(O)=O)O4)C(=O)NC3=O)[CH](CC
    c2n1)CNc5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O
    )=O
    (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
    40724
    VLE
    2 C25 H25 Cl N6 O2 InChI=1S/C25H25ClN6O2/c1-
    3-20(33)31-7-8-32-15(12-3
    1)6-9-34-24-22-19(27-13-2
    8-25(22)32)10-16(23(24)26
    )21-14(2)4-5-18-17(21)11-
    29-30-18/h4-5,10-11,13,15
    H,3,6-9,12H2,1-2H3,(H,29,
    30)/t15-/m0/s1;
    NEZLXNUXFYWZNP-HNNXBMFYSA-N
    CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2
    c34)c5c(C)ccc6n[nH]cc56)C1; CCC(=O)N1CCN
    2c3c4c(cc(c(c4OCCC2C1)Cl)c5c(ccc6c5c[nH]
    n6)C)ncn3; CCC(=O)N1CCN2[CH](CCOc3c(Cl)c
    (cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1; CCC
    (=O)N1CCN2c3c4c(cc(c(c4OCC[C@H]2C1)Cl)c5
    c(ccc6c5c[nH]n6)C)ncn3
    1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
    40725
    VLF
    2 C17 H19 N O4 S InChI=1S/C17H19NO4S/c1-13
    -7-9-15(10-8-13)23(21,22)
    18-16(17(20)12-19)11-14-5
    -3-2-4-6-14/h2-10,16,18-1
    9H,11-12H2,1H3/t16-/m0/s1;
    ANXKZQCDTVNETG-INIZCTEOSA-N
    Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(
    =O)CO; Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)
    C(=O)CO; Cc1ccc(cc1)[S](=O)(=O)N[C@@H](C
    c2ccccc2)C(=O)CO; Cc1ccc(cc1)[S](=O)(=O)
    N[CH](Cc2ccccc2)C(=O)CO
    4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide
    40726
    VLG
    CHEMBL4588996
    ZINC000002574067
    1 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-4-2-3-12(9-13)10-5-7-11
    (8-6-10)14(15)16/h2-9H,1H
    3,(H,15,16);
    OAMJQKDGQYAQKD-UHFFFAOYSA-N
    COc1cccc(c1)c2ccc(cc2)C(O)=O; COc1cccc(c
    1)c2ccc(cc2)C(=O)O
    3'-methoxy[1,1'-biphenyl]-4-carboxylic acid;
    4-(3'-methoxyphenyl)benzoic acid
    40727
    VLH
    4 C57 H69 N11 O8 S InChI=1S/C57H69N11O8S/c1-
    33(2)53(57(72)67-31-41(69
    )24-48(67)56(71)61-34(3)3
    6-9-11-37(12-10-36)54-35(
    4)60-32-77-54)50-28-52(64
    -76-50)73-22-21-65-19-16-
    42(17-20-65)74-43-25-44(2
    6-43)75-51-23-38(15-18-59
    -51)68-39-13-14-40(68)30-
    66(29-39)47-27-46(62-63-5
    5(47)58)45-7-5-6-8-49(45)
    70/h5-12,15,18,23,27-28,3
    2-34,39-44,48,53,69-70H,1
    3-14,16-17,19-22,24-26,29
    -31H2,1-4H3,(H2,58,63)(H,
    61,71)/t34-,39?,40?,41+,4
    3-,44-,48+,53+/m0/s1;
    MOMWKZXTQZEWBK-QRYPXUBRSA-N
    CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)
    N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(OCCN5
    CC[C@H](CC5)O[C@@H]6C[C@H](C6)Oc7cc(ccn7
    )N8[C@@H]9CC[C@H]8CN(C9)c%10cc(nnc%10N)c
    %11ccccc%11O)c4; Cc1c(scn1)c2ccc(cc2)[C@
    H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](
    c4cc(no4)OCCN5CCC(CC5)OC6CC(C6)Oc7cc(ccn
    7)N8[C@@H]9CC[C@H]8CN(C9)c1cc(nnc1N)c1cc
    ccc1O)C(C)C)O; Cc1c(scn1)c2ccc(cc2)C(C)N
    C(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCN5CCC(CC
    5)OC6CC(C6)Oc7cc(ccn7)N8C9CCC8CN(C9)c1cc
    (nnc1N)c1ccccc1O)C(C)C)O; CC(C)[CH](C(=O
    )N1C[CH](O)C[CH]1C(=O)N[CH](C)c2ccc(cc2)
    c3scnc3C)c4onc(OCCN5CC[CH](CC5)O[CH]6C[C
    H](C6)Oc7cc(ccn7)N8[CH]9CC[CH]8CN(C9)c%1
    0cc(nnc%10N)c%11ccccc%11O)c4
    (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    40728
    VLI
    ZINC000002052714
    2 C10 H8 F3 N O2 InChI=1S/C10H8F3NO2/c1-5-
    2-3-6-7(4-5)14-8(15)9(6,1
    6)10(11,12)13/h2-4,16H,1H
    3,(H,14,15)/t9-/m0/s1;
    FIEVIPASBRMCMZ-VIFPVBQESA-N
    Cc1ccc2c(NC(=O)[C]2(O)C(F)(F)F)c1; Cc1cc
    c2c(c1)NC(=O)[C@@]2(C(F)(F)F)O; Cc1ccc2c
    (NC(=O)[C@]2(O)C(F)(F)F)c1; Cc1ccc2c(c1)
    NC(=O)C2(C(F)(F)F)O; FC(F)(F)C1(O)c2ccc(
    C)cc2NC1=O
    (3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
    40729
    VLK
    1 C19 H35 N3 O4 S InChI=1S/C19H35N3O4S/c1-4
    -5-6-8-15(11-21(26)13-23)
    18(24)20-17(14(2)3)19(25)
    22-10-7-9-16(22)12-27/h13
    -17,26-27H,4-12H2,1-3H3,(
    H,20,24)/t15-,16?,17+/m1/
    s1;
    KKQZXQHPCTWHGR-SKQWJGTPSA-N
    CCCCC[C@H](CN(C=O)O)C(=O)N[C@@H](C(C)C)C
    (=O)N1CCCC1CS; CCCCC[CH](CN(O)C=O)C(=O)N
    [CH](C(C)C)C(=O)N1CCCC1CS; CCCCC[C@H](CN
    (O)C=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC1CS
    ; CCCCCC(CN(C=O)O)C(=O)NC(C(C)C)C(=O)N1C
    CCC1CS
    (2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide
    40730
    VLL
    DB04804
    ZINC000095483610
    0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-2(5
    )3(6)4(7)8/h2-3H,5-6H2,1H
    3,(H,7,8)/t2-,3+/m1/s1;
    SXGMVGOVILIERA-GBXIJSLDSA-N
    C[C@@H](N)[C@H](N)C(O)=O; CC(C(C(=O)O)N)
    N; C[C@H]([C@@H](C(=O)O)N)N; C[CH](N)[CH
    ](N)C(O)=O; O=C(O)C(N)C(N)C
    (2S)-2,3-DIAMINOBUTANOIC ACID;
    L-THREO-2,3-DIAMINO-BUTYRIC ACID
    40731
    VLM
    CHEMBL1229079
    ZINC000000399376
    0 C5 H12 N2 O InChI=1S/C5H12N2O/c1-3(2)
    4(6)5(7)8/h3-4H,6H2,1-2H3
    ,(H2,7,8)/t4-/m0/s1;
    XDEHMKQLKPZERH-BYPYZUCNSA-N
    CC(C)[C@H](N)C(N)=O; O=C(N)C(N)C(C)C; CC
    (C)C(C(=O)N)N; CC(C)[C@@H](C(=O)N)N; CC(
    C)[CH](N)C(N)=O
    VALINYLAMINE
    40732
    VLN
    4 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-1-3
    -5(10)6(11)4(2-9)8-3/h3-6
    ,8-11H,1-2,7H2/t3-,4-,5-,
    6+/m1/s1;
    NJOZFAFEQVQFJI-KAZBKCHUSA-N
    C(C1C(C(C(N1)CO)O)O)N; C([C@@H]1[C@H]([C
    @H]([C@H](N1)CO)O)O)N; NC[C@H]1N[C@H](CO
    )[C@H](O)[C@@H]1O; NC[CH]1N[CH](CO)[CH](
    O)[CH]1O
    (2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
    40733
    VLO
    2 C20 H27 N9 O21 P4 InChI=1S/C20H27N9O21P4/c2
    1-20-26-15-9(17(34)27-20)
    25-5-29(15)19-13(11(31)7(
    47-19)2-45-53(40,41)50-54
    (42,43)49-51(35,36)37)48-
    52(38,39)44-1-6-10(30)12(
    32)18(46-6)28-4-24-8-14(2
    8)22-3-23-16(8)33/h3-7,10
    -13,18-19,30-32H,1-2H2,(H
    ,38,39)(H,40,41)(H,42,43)
    (H,22,23,33)(H2,35,36,37)
    (H3,21,26,27,34)/t6-,7-,1
    0-,11-,12-,13-,18-,19-/m1
    /s1;
    QIEFBLFMZQEZSF-INFSMZHSSA-N
    NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3
    O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5
    cnc6C(=O)NC=Nc56; c1nc2c(n1C3C(C(C(O3)CO
    P(=O)(O)OC4C(C(OC4n5cnc6c5N=C(NC6=O)N)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N=CNC2
    =O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4
    n5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O)O)O)N=CNC2=O; 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](O)[C@H]3O[P](O)(
    =O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc
    6C(=O)NC=Nc56
    [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    40734
    VLP
    CHEMBL1317070
    ZINC000008022579
    1 C19 H38 O4 InChI=1S/C19H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-18(16-20)17
    -21/h18,20-21H,2-17H2,1H3;
    BBNYCLAREVXOSG-UHFFFAOYSA-N
    CCCCCCCCCCCCCCCC(=O)OC(CO)CO; C(CCCCCCC(
    OC(CO)CO)=O)CCCCCCCC
    1,3-dihydroxypropan-2-yl hexadecanoate
    40735
    VLQ
    CHEMBL3947458
    1 C19 H16 Cl N O2 InChI=1S/C19H16ClNO2/c1-1
    1(2)18-17(19(22)23)16(12-
    6-4-3-5-7-12)14-10-13(20)
    8-9-15(14)21-18/h3-11H,1-
    2H3,(H,22,23);
    CDYJYWKBTLRTHP-UHFFFAOYSA-N
    CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O;
    O=C(O)c1c(c2cc(Cl)ccc2nc1C(C)C)c1ccccc1
    ; CC(C)c1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=
    O)O
    6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
    40736
    VLR
    0 C45 H55 N6 O7 S2 InChI=1S/C45H54N6O7S2/c1-
    50-20-17-33(35-27-32(13-1
    6-37(35)50)31-11-14-34(55
    -2)15-12-31)28-43-51(38-7
    -3-4-8-39(38)60-43)29-42(
    53)47-19-22-57-24-26-58-2
    5-23-56-21-18-46-41(52)10
    -6-5-9-40-44-36(30-59-40)
    48-45(54)49-44/h3-4,7-8,1
    1-17,20,27-28,36,40,44H,5
    -6,9-10,18-19,21-26,29-30
    H2,1-2H3,(H3-,46,47,48,49
    ,52,53,54)/p+1/t36-,40-,4
    4+/m1/s1;
    WHIFPTXUSZXQNM-FPNRCKICSA-O
    COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc
    5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6
    SC[C@H]7NC(=O)N[C@H]67)\c3c2; CN1C=CC(=C
    c2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=
    O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7cc
    c(cc7)OC; CN1C=CC(=Cc2[n+](c3ccccc3s2)CC
    (=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5
    [C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7
    )OC; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O
    )C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc4
    3)c3ccc(OC)cc3)SCC2N1; COc1ccc(cc1)c2ccc
    3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCC
    OCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]6
    7)c3c2
    3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
    40737
    VLS
    ZINC000001587260
    4 C6 H13 N O5 InChI=1S/C6H13NO5/c8-2-6(
    3-9,4-10)7-1-5(11)12/h7-1
    0H,1-4H2,(H,11,12);
    SEQKRHFRPICQDD-UHFFFAOYSA-N
    C(C(=O)O)NC(CO)(CO)CO; C(CNC(CO)(CO)CO)(
    O)=O; OCC(CO)(CO)NCC(O)=O
    N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine
    40738
    VLT
    ZINC000098209529
    0 C11 H13 N O3 InChI=1S/C11H13NO3/c12-9(
    3-6-11(14)15)7-8-1-4-10(1
    3)5-2-8/h1-6,9,13H,7,12H2
    ,(H,14,15)/b6-3+/t9-/m1/s
    1;
    ZAFPASBXHDOXMD-BSPAPZMXSA-N
    N[CH](Cc1ccc(O)cc1)C=CC(O)=O; c1cc(ccc1C
    C(C=CC(=O)O)N)O; N[C@@H](Cc1ccc(O)cc1)\C
    =C\C(O)=O; O=C(O)\C=C\C(N)Cc1ccc(O)cc1;
    c1cc(ccc1C[C@@H](/C=C/C(=O)O)N)O
    (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid
    40739
    VLU
    2 C24 H36 Cl N3 O8 S2 InChI=1S/C24H36ClN3O8S2/c
    1-14(2)10-18(28-23(32)36-
    13-24(3,4)37-17-7-5-6-16(
    25)12-17)21(30)27-19(22(3
    1)38(33,34)35)11-15-8-9-2
    6-20(15)29/h5-7,12,14-15,
    18-19,22,31H,8-11,13H2,1-
    4H3,(H,26,29)(H,27,30)(H,
    28,32)(H,33,34,35)/t15-,1
    8-,19-,22+/m0/s1;
    MOYGJNHMYWCTOO-SXTKRDDTSA-N
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2cccc(c2)Cl; CC(C)C[C
    @H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)
    =O; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(Cl
    )c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](
    O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@
    @H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC
    (C)(C)Sc2cccc(c2)Cl; CC(C)CC(NC(=O)OCC(C
    )(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O
    (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40740
    VLV
    CHEMBL2069328
    ZINC000043169747
    1 C20 H26 N4 O3 S InChI=1S/C20H26N4O3S/c1-1
    2-17(15-8-6-14(7-9-15)13(
    2)25)28-19(22-12)23-18(27
    )21-11-10-16(26)24-20(3,4
    )5/h6-9H,10-11H2,1-5H3,(H
    ,24,26)(H2,21,22,23,27);
    IUPXLLWDLOWEBR-UHFFFAOYSA-N
    C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2
    )=O)NC(C)(C)C; Cc1c(sc(n1)NC(=O)NCCC(=O)
    NC(C)(C)C)c2ccc(cc2)C(=O)C; CC(=O)c1ccc(
    cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C
    N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide
    40741
    VLW
    1 C26 H30 N4 O InChI=1S/C26H30N4O/c1-28-
    13-15-29(16-14-28)21-5-8-
    23-19(17-21)18-24(30-12-1
    1-27-25(23)30)26(9-10-26)
    20-3-6-22(31-2)7-4-20/h3-
    8,17-18H,9-16H2,1-2H3;
    PAHRGUYMKQCNRV-UHFFFAOYSA-N
    CN1CCN(CC1)c2ccc3c(c2)C=C(N4C3=NCC4)C5(C
    C5)c6ccc(cc6)OC; COc1ccc(cc1)C2(CC2)C3=C
    c4cc(ccc4C5=NCCN35)N6CCN(C)CC6
    5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline
    40742
    VLX
    3 C11 H20 N2 O2 InChI=1S/C11H20N2O2/c1-3-
    5-8-6-10(14)13(7-8)9(4-2)
    11(12)15/h8-9H,3-7H2,1-2H
    3,(H2,12,15)/t8-,9+/m1/s1;
    MSYKRHVOOPPJKU-BDAKNGLRSA-N
    CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1; CCC[C
    @@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N; CCC[C@
    H]1CN([C@@H](CC)C(N)=O)C(=O)C1; CCCC1CC(
    =O)N(C1)C(CC)C(=O)N
    (2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
    40743
    VLY
    CHEMBL4876602
    1 C20 H18 N4 O S InChI=1S/C20H18N4OS/c1-14
    (15-9-5-3-6-10-15)26-20-2
    2-18-17(13-21-23(18)2)19(
    25)24(20)16-11-7-4-8-12-1
    6/h3-14H,1-2H3/t14-/m1/s1;
    JNPNRKXZLIGUCT-CQSZACIVSA-N
    C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4
    ccccc4; C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3
    ccccc3)c4ccccc4; CC(c1ccccc1)SC2=Nc3c(cn
    n3C)C(=O)N2c4ccccc4; C2(=O)N(c1ccccc1)C(
    =Nc3c2cnn3C)SC(C)c4ccccc4; C[CH](SC1=Nc2
    n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
    1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    40744
    VLZ
    ZINC000085576165
    1 C15 H30 O4 InChI=1S/C15H30O4/c1-2-3-
    4-5-6-7-8-9-10-11-15(18)1
    9-14(12-16)13-17/h14,16-1
    7H,2-13H2,1H3;
    ZUCMOZYYSZYRRM-UHFFFAOYSA-N
    CCCCCCCCCCCC(=O)OC(CO)CO; O(C(CO)CO)C(=O
    )CCCCCCCCCCC
    1,3-dihydroxypropan-2-yl dodecanoate;
    2-lauroylglycerol
    40745
    VM0
    2 C24 H36 Cl N3 O8 S2 InChI=1S/C24H36ClN3O8S2/c
    1-14(2)10-18(28-23(32)36-
    13-24(3,4)37-17-7-5-6-16(
    25)12-17)21(30)27-19(22(3
    1)38(33,34)35)11-15-8-9-2
    6-20(15)29/h5-7,12,14-15,
    18-19,22,31H,8-11,13H2,1-
    4H3,(H,26,29)(H,27,30)(H,
    28,32)(H,33,34,35)/t15-,1
    8-,19-,22-/m0/s1;
    MOYGJNHMYWCTOO-BCSOYYNPSA-N
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2cccc(c2)Cl; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H]
    (O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2)
    Cl; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(Cl
    )c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](
    O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1
    cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)
    [C@@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCC
    (C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O
    (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    40746
    VM1
    ZINC000000158696
    2 C10 H7 N O2 S InChI=1S/C10H7NO2S/c12-10
    (13)8-4-7(5-11-6-8)9-2-1-
    3-14-9/h1-6H,(H,12,13);
    DFWKRZGYBOVSKW-UHFFFAOYSA-N
    c1cc(sc1)c2cc(cnc2)C(=O)O; O=C(O)c2cncc(
    c1sccc1)c2; OC(=O)c1cncc(c1)c2sccc2
    5-(2-thienyl)nicotinic acid;
    5-thiophen-2-ylpyridine-3-carboxylic acid;
    5-(thien-2-yl)nicotinic acid
    40747
    VM2
    ZINC000095920860
    2 C13 H25 N O4 InChI=1S/C13H25NO4/c15-7-
    9-10(12(17)13(18)11(9)16)
    14-6-8-4-2-1-3-5-8/h8-18H
    ,1-7H2/t9-,10+,11+,12-,13
    -/m0/s1;
    PETSRUBXPDOLKZ-QWQWKMKNSA-N
    OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H
    ]1NCC2CCCCC2; C1CCC(CC1)CNC2C(C(C(C2O)O)
    O)CO; C1CCC(CC1)CN[C@@H]2[C@@H]([C@H]([C
    @@H]([C@H]2O)O)O)CO; OC[CH]1[CH](O)[CH](
    O)[CH](O)[CH]1NCC2CCCCC2; OC2C(NCC1CCCCC
    1)C(C(O)C2O)CO
    (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
    40748
    VM3
    2 C20 H15 Cl N2 InChI=1S/C20H15ClN2/c21-1
    6-7-5-15(6-8-16)20(9-10-2
    0)18-13-14-3-1-2-4-17(14)
    19-22-11-12-23(18)19/h1-8
    ,11-13H,9-10H2;
    ASWUWXCCIBIVFW-UHFFFAOYSA-N
    c1ccc2c(c1)cc(n3c2ncc3)C4(CC4)c5ccc(cc5)
    Cl; Clc1ccc(cc1)C2(CC2)c3cc4ccccc4c5nccn
    35
    5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline
    40749
    VM4
    1 C20 H18 N4 O2 S InChI=1S/C20H18N4O2S/c1-1
    3(14-7-6-10-16(25)11-14)2
    7-20-22-18-17(12-21-23(18
    )2)19(26)24(20)15-8-4-3-5
    -9-15/h3-13,25H,1-2H3/t13
    -/m1/s1;
    RTSMRTUJWIBZAN-CYBMUJFWSA-N
    C[C@H](c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N
    2c4ccccc4; C[CH](SC1=Nc2n(C)ncc2C(=O)N1c
    3ccccc3)c4cccc(O)c4; O=C2N(c1ccccc1)C(=N
    c3c2cnn3C)SC(C)c4cc(ccc4)O; CC(c1cccc(c1
    )O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4; C[C@@
    H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc
    (O)c4
    6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    40750
    VM5
    CHEMBL4438269
    ZINC000043172139
    1 C21 H13 Br Cl2 F N3 O4 S InChI=1S/C21H13BrCl2FN3O4
    S/c22-16-3-1-12(20(25)21(
    16)32-14-6-11(10-26)5-13(
    23)8-14)7-19(29)28-18-4-2
    -15(9-17(18)24)33(27,30)3
    1/h1-6,8-9H,7H2,(H,28,29)
    (H2,27,30,31);
    SBUUICLVCQQMFP-UHFFFAOYSA-N
    c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)Cc2ccc(c(c
    2F)Oc3cc(cc(c3)Cl)C#N)Br; N[S](=O)(=O)c1
    ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N
    )c2F)c(Cl)c1; Brc1ccc(CC(=O)Nc2ccc(cc2Cl
    )S(N)(=O)=O)c(F)c1Oc1cc(C#N)cc(Cl)c1
    2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
    40751
    VM6
    0 C31 H41 N2 O5 P InChI=1S/C31H41N2O5P/c1-3
    0(2)24-14-8-10-16-26(24)3
    2(20-12-22-34)28(30)18-6-
    5-7-19-29-31(3,4)25-15-9-
    11-17-27(25)33(29)21-13-2
    3-38-39(35,36)37/h5-6,8-1
    1,14-19,34H,7,12-13,20-23
    H2,1-4H3,(H2,35,36,37)/b6
    -5-,28-18+,29-19+;
    JZJHOUUCIMFVDB-LBWZNSRUSA-N
    CC1(c2ccccc2N(C1=CCC=CC=C3C(c4ccccc4N3CC
    CO)(C)C)CCCOP(=O)(O)O)C; CC1(C)C(=CCC=CC
    =C2N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)
    =O)c4ccccc14; CC1(C)c2ccccc2N(CCCO)\C1=C
    \C=C/C\C=C1\N(CCCOP(=O)(O)O)c2ccccc2C1(C
    )C; CC\1(c2ccccc2N(/C1=C/C/C=C\C=C\3/C(c
    4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C; CC1(
    C)/C(=C\C\C=C/C=C2/N(CCCO)c3ccccc3C2(C)C
    )N(CCCO[P](O)(O)=O)c4ccccc14
    3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphite
    40752
    VM7
    CHEMBL4159633
    ZINC000065336921
    2 C14 H12 O4 S InChI=1S/C14H12O4S/c1-19(
    17,18)13-7-3-5-11(9-13)10
    -4-2-6-12(8-10)14(15)16/h
    2-9H,1H3,(H,15,16);
    CRFKLEDBWMGUED-UHFFFAOYSA-N
    CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O; C[
    S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O
    3-(3-methylsulfonylphenyl)benzoic acid
    40753
    VM8
    2 C21 H20 N2 InChI=1S/C21H20N2/c1-21(2
    ,15-16-8-4-3-5-9-16)19-14
    -17-10-6-7-11-18(17)20-22
    -12-13-23(19)20/h3-14H,15
    H2,1-2H3;
    XLRFROIINIWWJO-UHFFFAOYSA-N
    CC(C)(Cc1ccccc1)c2cc3ccccc3c4n2ccn4; CC(
    C)(Cc1ccccc1)c2cc3ccccc3c4nccn24
    5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline
    40754
    VM9
    2 C29 H31 Cl F5 N7 O InChI=1S/C29H31ClF5N7O/c1
    -14-7-20(36)38-25(22(14)2
    9(33,34)35)21-19(30)8-18-
    24(23(21)32)39-27(40-26(1
    8)41-11-16-3-4-17(12-41)3
    7-16)43-13-28-5-2-6-42(28
    )10-15(31)9-28/h7-8,15-17
    ,37H,2-6,9-13H2,1H3,(H2,3
    6,38)/t15-,16-,17+,28+/m1
    /s1;
    YODMLRHFGATDGU-SBYGXYMLSA-N
    Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N
    4C[C@H]5CC[C@@H](C4)N5)OC[C@@]67CCCN6C[C
    @@H](C7)F)Cl)N; Cc1cc(N)nc(c2c(Cl)cc3c(n
    c(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C
    @@H]7CC[C@H](C6)N7)c1C(F)(F)F; Cc1cc(N)n
    c(c2c(Cl)cc3c(nc(OC[C]45CCCN4C[CH](F)C5)
    nc3c2F)N6C[CH]7CC[CH](C6)N7)c1C(F)(F)F;
    Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N
    4CC5CCC(C4)N5)OCC67CCCN6CC(C7)F)Cl)N; FC
    1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3
    C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1
    (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
    40755
    VMA
    1 C19 H17 N5 O S InChI=1S/C19H17N5OS/c1-13
    (16-10-6-7-11-20-16)26-19
    -22-17-15(12-21-23(17)2)1
    8(25)24(19)14-8-4-3-5-9-1
    4/h3-13H,1-2H3/t13-/m1/s1;
    DFGGDGDTSVXBMC-CYBMUJFWSA-N
    c12c(cnn1C)C(=O)N(C(=N2)SC(C)c3ccccn3)c4
    ccccc4; C[C@H](c1ccccn1)SC2=Nc3c(cnn3C)C
    (=O)N2c4ccccc4; CC(c1ccccn1)SC2=Nc3c(cnn
    3C)C(=O)N2c4ccccc4; C[CH](SC1=Nc2n(C)ncc
    2C(=O)N1c3ccccc3)c4ccccn4; C[C@@H](SC1=N
    c2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4
    1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    40756
    VMB
    2 C25 H20 F6 N2 O2 InChI=1S/C25H20F6N2O2/c1-
    33(2)23(35)21(16-6-5-7-18
    (14-16)25(29,30)31)32-22(
    34)20-9-4-3-8-19(20)15-10
    -12-17(13-11-15)24(26,27)
    28/h3-14,21H,1-2H3,(H,32,
    34)/t21-/m0/s1;
    XHKLRVAMXWYKMX-NRFANRHFSA-N
    CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2
    )C(F)(F)F)c3cccc(c3)C(F)(F)F; CN(C)C(=O)
    C(c1cccc(c1)C(F)(F)F)NC(=O)c2ccccc2c3ccc
    (cc3)C(F)(F)F; CN(C)C(=O)[CH](NC(=O)c1cc
    ccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)
    F; CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC
    (=O)c2ccccc2c3ccc(cc3)C(F)(F)F; O=C(NC(c
    1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1ccccc1c1c
    cc(cc1)C(F)(F)F
    N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
    40757
    VMC
    ZINC000065536492
    3 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-25
    -13-6-9-19(25)12-14-26-16
    -24-22(17-7-4-3-5-8-17)23
    (26)18-10-11-20(27)21(15-
    18)28-2/h3-5,7-8,10-11,15
    -16,19,27H,6,9,12-14H2,1-
    2H3/t19-/m0/s1;
    YGPHAIXUDLLWHC-IBGZPJMESA-N
    CN1CCC[C@H]1CCn2cnc(c2c3ccc(c(c3)OC)O)c4
    ccccc4; COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C
    )cnc2c4ccccc4; COc1cc(ccc1O)c2n(CC[CH]3C
    CCN3C)cnc2c4ccccc4; CN1CCCC1CCn2cnc(c2c3
    ccc(c(c3)OC)O)c4ccccc4; Oc1c(OC)cc(cc1)c
    2n(cnc2c3ccccc3)CCC4N(CCC4)C
    2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol
    40758
    VMD
    2 C20 H32 N6 O5 S InChI=1S/C20H32N6O5S/c1-1
    4-19(31-20(2,3)30-14)18(2
    7)12-22-9-4-10-26-13-16(2
    4-25-26)11-23-15-5-7-17(8
    -6-15)32(21,28)29/h5-8,13
    -14,18-19,22-23,27H,4,9-1
    2H2,1-3H3,(H2,21,28,29)/t
    14-,18-,19-/m1/s1;
    FIIMEVMRINWZGW-NIKGAXFTSA-N
    CC1C(OC(O1)(C)C)C(CNCCCn2cc(nn2)CNc3ccc(
    cc3)S(=O)(=O)N)O; C[C@H]1OC(C)(C)O[C@H]1
    [C@H](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)
    =O)nn2; C[CH]1OC(C)(C)O[CH]1[CH](O)CNCCC
    n2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2; C[C@@
    H]1[C@@H](OC(O1)(C)C)[C@@H](CNCCCn2cc(nn
    2)CNc3ccc(cc3)S(=O)(=O)N)O
    4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide
    40759
    VME
    CHEMBL1209949
    ZINC000054954741
    0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(7)6(8)9-3/h4-5H,7H2,1-3
    H3/t5-/m0/s1;
    CEMZBWPSKYISTN-YFKPBYRVSA-N
    CC(C)[C@@H](C(=O)OC)N; COC(=O)[CH](N)C(C
    )C; O=C(OC)C(N)C(C)C; COC(=O)[C@@H](N)C(
    C)C; CC(C)C(C(=O)OC)N
    METHYL L-VALINATE;
    O-METHYLVALINE
    40760
    VMF
    4 C6 H13 N O4 InChI=1S/C6H13NO4/c8-1-3-
    5(10)6(11)4(2-9)7-3/h3-11
    H,1-2H2/t3-,4-,5-,6+/m1/s
    1;
    PFYHYHZGDNWFIF-KAZBKCHUSA-N
    OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O; C(C1
    C(C(C(N1)CO)O)O)O; C([C@@H]1[C@H]([C@H](
    [C@H](N1)CO)O)O)O; OC[CH]1N[CH](CO)[CH](
    O)[CH]1O
    (2~{R},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
    40761
    VMG
    1 C22 H22 N4 O2 S InChI=1S/C22H22N4O2S/c1-1
    5(17-6-4-3-5-7-17)29-22-2
    4-20-19(14-23-25(20)2)21(
    28)26(22)18-10-8-16(9-11-
    18)12-13-27/h3-11,14-15,2
    7H,12-13H2,1-2H3/t15-/m1/
    s1;
    ZYDLSTYFDFDODX-OAHLLOKOSA-N
    C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc
    3)c4ccccc4; C[C@H](c1ccccc1)SC2=Nc3c(cnn
    3C)C(=O)N2c4ccc(cc4)CCO; O=C2c1cnn(c1N=C
    (N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C; CC(c1c
    cccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CC
    O; C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(C
    CO)cc3)c4ccccc4
    5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    40762
    VMH
    2 C29 H24 F6 N4 O2 InChI=1S/C29H24F6N4O2/c1-
    38(2)27(41)25(19-5-4-6-21
    (15-19)29(33,34)35)37-26(
    40)23-16-18(24-13-14-36-3
    9(24)3)9-12-22(23)17-7-10
    -20(11-8-17)28(30,31)32/h
    4-16,25H,1-3H3,(H,37,40)/
    t25-/m0/s1;
    KNKLXKBJJSPVFJ-VWLOTQADSA-N
    Cn1c(ccn1)c2ccc(c(c2)C(=O)NC(c3cccc(c3)C
    (F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F; C
    N(C)C(=O)[CH](NC(=O)c1cc(ccc1c2ccc(cc2)C
    (F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F; CN(
    C)C(=O)[C@@H](NC(=O)c1cc(ccc1c2ccc(cc2)C
    (F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F; Cn1
    nccc1c1cc(C(=O)NC(c2cccc(c2)C(F)(F)F)C(=
    O)N(C)C)c(cc1)c1ccc(cc1)C(F)(F)F; Cn1c(c
    cn1)c2ccc(c(c2)C(=O)N[C@@H](c3cccc(c3)C(
    F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F
    (4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
    40763
    VMI
    2 C18 H32 N4 O11 P3 S InChI=1S/C18H31N4O11P3S/c
    1-5-6-8-31-34(24,25)18(4,
    23)17-22(11-14-10-20-13(3
    )21-16(14)19)12(2)15(37-1
    7)7-9-32-36(29,30)33-35(2
    6,27)28/h10,23H,5-9,11H2,
    1-4H3,(H5-,19,20,21,24,25
    ,26,27,28,29,30)/p+1/t18-
    /m0/s1;
    KQPODQFTFSEDTF-SFHVURJKSA-O
    CCCCO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(=
    O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; C
    CCCO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=
    O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; C
    CCCOP(=O)(C(C)(c1[n+](c(c(s1)CCOP(=O)(O)
    OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O; CCCCOP(=
    O)([C@@](C)(c1[n+](c(c(s1)CCOP(=O)(O)OP(
    =O)(O)O)C)Cc2cnc(nc2N)C)O)O
    [(S)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid
    40764
    VMJ
    1 C21 H20 N4 O2 S InChI=1S/C21H20N4O2S/c1-1
    4(16-6-4-3-5-7-16)28-21-2
    3-19-18(12-22-24(19)2)20(
    27)25(21)17-10-8-15(13-26
    )9-11-17/h3-12,14,26H,13H
    2,1-2H3/t14-/m1/s1;
    CXENUIKHQIZUDG-CQSZACIVSA-N
    C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4
    ccc(cc4)CO; C[CH](SC1=Nc2n(C)ncc2C(=O)N1
    c3ccc(CO)cc3)c4ccccc4; CC(c1ccccc1)SC2=N
    c3c(cnn3C)C(=O)N2c4ccc(cc4)CO; C[C@@H](S
    C1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4cccc
    c4; O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC(
    C)c4ccccc4
    5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    40765
    VMK
    CHEMBL4301324
    1 C14 H14 F N InChI=1S/C14H14FN/c15-14-
    3-1-2-13(10-14)12-6-4-11(
    5-7-12)8-9-16/h1-7,10H,8-
    9,16H2;
    QQIZQBKKQAFAJV-UHFFFAOYSA-N
    NCCc1ccc(cc1)c2cccc(F)c2; c1cc(cc(c1)F)c
    2ccc(cc2)CCN
    2-[4-(3-fluorophenyl)phenyl]ethanamine
    40766
    VML
    2 C24 H19 F6 N3 O2 InChI=1S/C24H19F6N3O2/c1-
    33(2)22(35)20(15-4-3-5-17
    (12-15)24(28,29)30)32-21(
    34)19-13-31-11-10-18(19)1
    4-6-8-16(9-7-14)23(25,26)
    27/h3-13,20H,1-2H3,(H,32,
    34)/t20-/m0/s1;
    ZMELGOOSPVFBKG-FQEVSTJZSA-N
    CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O
    )c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C)C(=O)[
    CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3c
    ccc(c3)C(F)(F)F; CN(C)C(=O)C(c1cccc(c1)C
    (F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
    ; CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(c
    c2)C(F)(F)F)c3cccc(c3)C(F)(F)F; O=C(NC(c
    1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1c
    cc(cc1)C(F)(F)F
    N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
    40767
    VMM
    1 C10 H16 N6 O7 S InChI=1S/C10H16N6O7S/c1-1
    1-9(13-19)8-7-5(3-12-15(7
    )2)6(4-16(8)10(17)18)14-2
    3-24(20,21)22/h3,6,8,14,1
    9H,4H2,1-2H3,(H,11,13)(H,
    17,18)(H,20,21,22)/t6-,8-
    /m0/s1;
    TVYRNFNEBLNAMJ-XPUUQOCRSA-N
    CNC(=N/O)\[C@H]1N(C[C@H](NO[S](O)(=O)=O)
    c2cnn(C)c12)C(O)=O; CN/C(=N\O)/[C@@H]1c2
    c(cnn2C)[C@H](CN1C(=O)O)NOS(=O)(=O)O; CN
    C(=NO)[CH]1N(C[CH](NO[S](O)(=O)=O)c2cnn(
    C)c12)C(O)=O; c12cnn(C)c1C(C(\NC)=N\O)N(
    C(=O)O)CC2NOS(=O)(O)=O; CNC(=NO)C1c2c(cn
    n2C)C(CN1C(=O)O)NOS(=O)(=O)O
    ETX0462 (Bound form);
    (4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
    40768
    VMN
    1 C12 H10 Cl N O2 InChI=1S/C12H10ClNO2/c13-
    10-3-1-9(2-4-10)8-14-6-5-
    11(15)7-12(14)16/h1-7,15H
    ,8H2;
    BQQOYSQBBQLOAB-UHFFFAOYSA-N
    OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1; Clc1ccc(
    cc1)CN1C=CC(O)=CC1=O; c1cc(ccc1CN2C=CC(=
    CC2=O)O)Cl
    1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-2(1H)-one
    40769
    VMO
    2 C6 H13 N O3 InChI=1S/C6H13NO3/c1-7-2-
    5(9)6(10)4(7)3-8/h4-6,8-1
    0H,2-3H2,1H3/t4-,5-,6+/m1
    /s1;
    UBVOJPDDTVFNFJ-PBXRRBTRSA-N
    CN1CC(C(C1CO)O)O; CN1C[C@H]([C@H]([C@H]1
    CO)O)O; CN1C[C@@H](O)[C@@H](O)[C@H]1CO;
    CN1C[CH](O)[CH](O)[CH]1CO
    (2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
    40770
    VMP
    CHEMBL490001
    ZINC000045506153
    2 C18 H20 N2 O7 InChI=1S/C18H20N2O7/c21-8
    -12-13(22)14(23)15(24)17(
    27-12)20-18(26)19-16(25)1
    1-6-5-9-3-1-2-4-10(9)7-11
    /h1-7,12-15,17,21-24H,8H2
    ,(H2,19,20,25,26)/t12-,13
    -,14+,15-,17-/m1/s1;
    CWTXJPICSREUOK-OWVAZHOYSA-N
    OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc3ccccc3
    c2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(
    C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2cc3; OC[
    CH]1O[CH](NC(=O)NC(=O)c2ccc3ccccc3c2)[CH
    ](O)[CH](O)[CH]1O; c1ccc2cc(ccc2c1)C(=O)
    NC(=O)NC3C(C(C(C(O3)CO)O)O)O; c1ccc2cc(c
    cc2c1)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@
    @H]([C@H](O3)CO)O)O)O
    N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide
    40771
    VMQ
    2 C25 H18 F9 N3 O2 InChI=1S/C25H18F9N3O2/c1-
    37(2)22(39)20(14-9-16(24(
    29,30)31)11-17(10-14)25(3
    2,33)34)36-21(38)19-12-35
    -8-7-18(19)13-3-5-15(6-4-
    13)23(26,27)28/h3-12,20H,
    1-2H3,(H,36,38)/t20-/m0/s
    1;
    DCMIBXDFFZEPBX-FQEVSTJZSA-N
    CN(C)C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F
    )NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C)
    C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)
    (F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; CN(C)
    C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F
    )F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; O=C(NC(
    c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C)
    c1cnccc1c1ccc(cc1)C(F)(F)F; CN(C)C(=O)[C
    @H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)c
    2cnccc2c3ccc(cc3)C(F)(F)F
    N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
    40772
    VMR
    1 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c17-
    13-4-6-14(7-5-13)20-15-3-
    1-2-11(8-15)12-9-16(18)19
    -10-12/h1-8,12H,9-10H2,(H
    2,18,19)/t12-/m0/s1;
    YHXWMEXRFSXVKK-LBPRGKRZSA-N
    Clc1ccc(Oc2cccc(c2)[C@@H]3CNC(=N)C3)cc1;
    c1cc(cc(c1)Oc2ccc(cc2)Cl)C3CC(=N)NC3; C
    lc1ccc(Oc2cccc(c2)[CH]3CNC(=N)C3)cc1; [H
    ]/N=C\1/C[C@@H](CN1)c2cccc(c2)Oc3ccc(cc3
    )Cl
    (4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine
    40773
    VMS
    CHEMBL1163084
    ZINC000016051621
    1 C15 H23 N7 O7 S InChI=1S/C15H23N7O7S/c1-6
    (2)8(16)14(25)21-30(26,27
    )28-3-7-10(23)11(24)15(29
    -7)22-5-20-9-12(17)18-4-1
    9-13(9)22/h4-8,10-11,15,2
    3-24H,3,16H2,1-2H3,(H,21,
    25)(H2,17,18,19)/t7-,8+,1
    0-,11-,15-/m1/s1;
    TXCZGHBHNXNXMA-CYUGOOACSA-N
    CC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)N; O=C(NS(=O)(=O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C; CC(C)[
    C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; CC(C)[
    C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CC(C)[
    CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(N)ncnc23
    5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE
    40774
    VMT
    CHEMBL476516
    ZINC000000406936
    3 C8 H10 Br N InChI=1S/C8H10BrN/c9-8-3-
    1-7(2-4-8)5-6-10/h1-4H,5-
    6,10H2;
    ZSZCXAOQVBEPME-UHFFFAOYSA-N
    NCCc1ccc(Br)cc1; c1cc(ccc1CCN)Br 2-(4-bromophenyl)ethanamine;
    4-Bromophenethylamine
    40775
    VMV
    ZINC000040917430
    1 C20 H25 N7 O5 InChI=1S/C20H25N7O5/c21-1
    7-16-13(26-20(22)27-17)6-
    5-12(24-16)9-23-11-3-1-10
    (2-4-11)18(30)25-14(19(31
    )32)7-8-15(28)29/h1-4,12,
    14,23-24H,5-9H2,(H,25,30)
    (H,28,29)(H,31,32)(H4,21,
    22,26,27)/t12-,14-/m0/s1;
    NJZPEYYRVZHUEO-JSGCOSHPSA-N
    c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@@H]2CCc3c(c(nc(n3)N)N)N2; Nc1nc(N)c2N
    [C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](C
    CC(O)=O)C(O)=O; c1cc(ccc1C(=O)NC(CCC(=O)
    O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2; Nc1nc
    (N)c2N[CH](CCc2n1)CNc3ccc(cc3)C(=O)N[CH]
    (CCC(O)=O)C(O)=O; c2(N)nc3CCC(CNc1ccc(C(
    NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N
    N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid
    40776
    VMW
    2 C25 H21 F6 N3 O2 InChI=1S/C25H21F6N3O2/c1-
    14-10-16(12-18(11-14)25(2
    9,30)31)21(23(36)34(2)3)3
    3-22(35)20-13-32-9-8-19(2
    0)15-4-6-17(7-5-15)24(26,
    27)28/h4-13,21H,1-3H3,(H,
    33,35)/t21-/m0/s1;
    KPDNRBOZALCFHR-NRFANRHFSA-N
    Cc1cc(cc(c1)C(F)(F)F)C(C(=O)N(C)C)NC(=O)
    c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C)C(=O)[C
    H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc
    (C)cc(c3)C(F)(F)F; CN(C)C(=O)[C@@H](NC(=
    O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c
    3)C(F)(F)F; O=C(NC(c1cc(C)cc(c1)C(F)(F)F
    )C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F;
    Cc1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N(C)C)N
    C(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
    N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
    40777
    VMX
    ZINC000058638696
    3 C13 H21 N7 O5 S InChI=1S/C13H21N7O5S/c14-
    2-1-3-26(23,24)19-4-7-9(2
    1)10(22)13(25-7)20-6-18-8
    -11(15)16-5-17-12(8)20/h5
    -7,9-10,13,19,21-22H,1-4,
    14H2,(H2,15,16,17)/t7-,9-
    ,10-,13-/m1/s1;
    GCNSCCULRVBOML-QYVSTXNMSA-N
    NCCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23; NCCC[S](=O)(=O)NC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)CNS(=O)(=O)CCCN)O)O)N; c1nc(
    c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)CCCN)
    O)O)N
    5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine
    40778
    VMY
    CHEMBL3088172
    ZINC000095921165
    6 C18 H16 F2 N6 O S2 InChI=1S/C18H16F2N6OS2/c1
    -10-9-28-15(21-10)18(2,27
    )16-23-24-17(29-16)22-14-
    6-7-26(25-14)8-11-12(19)4
    -3-5-13(11)20/h3-7,9,27H,
    8H2,1-2H3,(H,22,24,25)/t1
    8-/m0/s1;
    UXRSVTXAGGLLHU-SFHVURJKSA-N
    Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cc
    cc4F)n3)nn2; Fc1cccc(F)c1Cn4nc(Nc2nnc(s2
    )C(O)(c3nc(cs3)C)C)cc4; Cc1csc(n1)[C@@](
    C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O; C
    c1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cc
    cc4F)F)O; Cc1csc(n1)[C@](C)(O)c2sc(Nc3cc
    n(Cc4c(F)cccc4F)n3)nn2
    (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL
    40779
    VMZ
    2 C27 H33 Cl N6 O InChI=1S/C27H33ClN6O/c1-1
    9(35)33-14-16-34(17-15-33
    )22-8-9-23-24(18-22)31-26
    (32-25(23)30-13-12-29)27(
    10-2-3-11-27)20-4-6-21(28
    )7-5-20/h4-9,18H,2-3,10-1
    7,29H2,1H3,(H,30,31,32);
    QNLFBABAPIXMQM-UHFFFAOYSA-N
    CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4
    (CCCC4)c5ccc(Cl)cc5; CC(=O)N1CCN(CC1)c2c
    cc3c(c2)nc(nc3NCCN)C4(CCCC4)c5ccc(cc5)Cl
    1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone
    40780
    VN0
    2 C7 H16 N2 O3 InChI=1S/C7H16N2O3/c1-8-2
    -4-6(11)7(12)5(3-10)9-4/h
    4-12H,2-3H2,1H3/t4-,5-,6-
    ,7+/m1/s1;
    LPOCSFFEUYJDFL-GBNDHIKLSA-N
    CNC[CH]1N[CH](CO)[CH](O)[CH]1O; CNC[C@H]
    1N[C@H](CO)[C@H](O)[C@@H]1O; CNCC1C(C(C(
    N1)CO)O)O; CNC[C@@H]1[C@H]([C@H]([C@H](N
    1)CO)O)O
    (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol
    40781
    VN1
    8 C22 H33 N9 O2 InChI=1S/C22H33N9O2/c1-4-
    15(2)21(18-13-30(28-27-18
    )10-6-5-9-23)31-12-17(26-
    29-31)14-33-19-8-7-16(22(
    24)25)11-20(19)32-3/h7-8,
    11-13,15,21H,4-6,9-10,14,
    23H2,1-3H3,(H3,24,25)/t15
    -,21-/m0/s1;
    DNIWQYWTKVVYDZ-BTYIYWSLSA-N
    CCC(C)C(c1cn(nn1)CCCCN)n2cc(nn2)COc3ccc(
    cc3OC)C(=N)N; [H]/N=C(\c1ccc(c(c1)OC)OCc
    2cn(nn2)[C@H](c3cn(nn3)CCCCN)[C@@H](C)CC
    )/N; CC(C(c1cn(CCCCN)nn1)n2cc(nn2)COc3c(
    cc(/C(N)=N)cc3)OC)CC; CC[C@H](C)[C@H](n1
    cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)n
    n3; CC[CH](C)[CH](n1cc(COc2ccc(cc2OC)C(N
    )=N)nn1)c3cn(CCCCN)nn3
    4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide
    40782
    VN2
    2 C34 H21 F9 N4 O2 InChI=1S/C34H21F9N4O2/c35
    -32(36,37)22-8-4-19(5-9-2
    2)25-12-14-44-17-27(25)30
    (48)47-29(21-2-1-3-24(16-
    21)34(41,42)43)31(49)46-2
    8-18-45-15-13-26(28)20-6-
    10-23(11-7-20)33(38,39)40
    /h1-18,29H,(H,46,49)(H,47
    ,48)/t29-/m0/s1;
    BXBAJPGXWPVCNU-LJAQVGFWSA-N
    O=C(Nc1cnccc1c1ccc(cc1)C(F)(F)F)C(NC(=O)
    c1cnccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F
    )(F)F; c1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N
    c2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc
    4c5ccc(cc5)C(F)(F)F; FC(F)(F)c1ccc(cc1)c
    2ccncc2NC(=O)[C@@H](NC(=O)c3cnccc3c4ccc(
    cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F; c1cc(cc
    (c1)C(F)(F)F)C(C(=O)Nc2cnccc2c3ccc(cc3)C
    (F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F
    ; FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[CH](N
    C(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c
    5)C(F)(F)F
    N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
    40783
    VN3
    6 O3 V InChI=1S/3O.V/q;;;-1;
    YTVPPYMZCLYRBX-UHFFFAOYSA-N
    O=[V-](=O)=O VANADATE ION;
    METAVANADATE
    40784
    VN4
    29 O3 V InChI=1S/3O.V/q;;-1;;
    ALTWGIIQPLQAAM-UHFFFAOYSA-N
    [O-][V](=O)=O oxido(dioxo)vanadium
    40785
    VN5
    1 C25 H32 N6 O InChI=1S/C25H32N6O/c1-30-
    13-15-31(16-14-30)19-5-8-
    21-22(17-19)28-24(29-23(2
    1)27-12-11-26)25(9-10-25)
    18-3-6-20(32-2)7-4-18/h3-
    8,17H,9-16,26H2,1-2H3,(H,
    27,28,29);
    XTLPTSDXAUSHCD-UHFFFAOYSA-N
    COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3
    )N5CCN(C)CC5; CN1CCN(CC1)c2ccc3c(c2)nc(n
    c3NCCN)C4(CC4)c5ccc(cc5)OC
    ~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine
    40786
    VN6
    1 C30 H37 N9 O5 S2 InChI=1S/C30H37N9O5S2/c1-
    21-14-25(17-32)35-30(33-2
    1)38-10-12-39(13-11-38)46
    (43,44)26-7-5-24(6-8-26)3
    4-29(40)27-15-22(18-37-19
    -23(16-31)20-37)4-9-28(27
    )36(2)45(3,41)42/h4-9,14-
    15,23H,10-13,16,18-20,31H
    2,1-3H3,(H,34,40);
    YZXAAZBUIFNWLC-UHFFFAOYSA-N
    CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3)
    [S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S
    ](C)(=O)=O; Cc1cc(nc(n1)N2CCN(CC2)S(=O)(
    =O)c3ccc(cc3)NC(=O)c4cc(ccc4N(C)S(=O)(=O
    )C)CN5CC(C5)CN)C#N
    5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
    40787
    VN8
    2 C23 H25 Cl2 N3 O2 InChI=1S/C23H25Cl2N3O2/c1
    -26-19-8-9-28(14-16-10-17
    (24)13-18(25)11-16)21(19)
    23(30)27(2)20(22(26)29)12
    -15-6-4-3-5-7-15/h3-7,10-
    11,13,19-21H,8-9,12,14H2,
    1-2H3/t19-,20+,21+/m1/s1;
    MWJQVEWYXAWYBM-HKBOAZHASA-N
    CN1[C@@H]2CCN(Cc3cc(Cl)cc(Cl)c3)[C@@H]2C
    (=O)N(C)[C@@H](Cc4ccccc4)C1=O; CN1C2CCN(
    C2C(=O)N(C(C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)
    Cl)Cl; CN1[CH]2CCN(Cc3cc(Cl)cc(Cl)c3)[CH
    ]2C(=O)N(C)[CH](Cc4ccccc4)C1=O; Clc1cc(c
    c(Cl)c1)CN1CCC2N(C)C(=O)C(Cc3ccccc3)N(C)
    C(=O)C21; CN1[C@@H]2CCN([C@@H]2C(=O)N([C
    @H](C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)Cl)Cl
    (3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione
    40788
    VN9
    2 C9 H9 N O InChI=1S/C9H9NO/c11-9-6-5
    -7-3-1-2-4-8(7)10-9/h1-4H
    ,5-6H2,(H,10,11);
    TZOYXRMEFDYWDQ-UHFFFAOYSA-N
    O=C1CCc2ccccc2N1; c1ccc2c(c1)CCC(=O)N2 3,4-dihydro-1~{H}-quinolin-2-one
    40789
    VNB
    2 C8 H18 N2 O3 InChI=1S/C8H18N2O3/c1-10(
    2)3-5-7(12)8(13)6(4-11)9-
    5/h5-9,11-13H,3-4H2,1-2H3
    /t5-,6-,7-,8+/m1/s1;
    UTJUIABWRUKQDR-XUTVFYLZSA-N
    CN(C)C[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O
    ; CN(C)C[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
    ; CN(C)C[CH]1N[CH](CO)[CH](O)[CH]1O; CN(
    C)CC1C(C(C(N1)CO)O)O
    (2~{R},3~{R},4~{S},5~{R})-2-[(dimethylamino)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
    40790
    VNC
    ZINC000006734240
    1 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-11
    (8-10(12)15-2)16(13,14)9-
    6-4-3-5-7-9/h3-7H,8H2,1-2
    H3;
    LGGYBAUTKKAFGO-UHFFFAOYSA-N
    O=S(=O)(N(C)CC(=O)OC)c1ccccc1; CN(CC(=O)
    OC)S(=O)(=O)c1ccccc1; COC(=O)CN(C)[S](=O
    )(=O)c1ccccc1
    methyl N-(benzenesulfonyl)-N-methylglycinate
    40791
    VND
    CHEMBL5190093
    4 C11 H23 N O5 InChI=1S/C11H23NO5/c1-2-3
    -4-12-7-5-11(17,6-13)10(1
    6)9(15)8(7)14/h7-10,12-17
    H,2-6H2,1H3/t7-,8-,9+,10-
    ,11-/m0/s1;
    OSBGPDPUURWCPT-HHKYUTTNSA-N
    CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)
    [C@H]1O; N(C1CC(C(C(C1O)O)O)(CO)O)CCCC;
    CCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O
    )O)(CO)O; CCCCNC1CC(C(C(C1O)O)O)(CO)O; C
    CCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
    (1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    40792
    VNE
    1 C12 H11 N O2 InChI=1S/C12H11NO2/c1-15-
    11-6-4-5-10(9-11)12(14)13
    -7-2-3-8-13/h2-9H,1H3;
    ZOOZENPHQZOTKS-UHFFFAOYSA-N
    COc1cccc(c1)C(=O)n2cccc2 (3-methoxyphenyl)-pyrrol-1-yl-methanone
    40793
    VNF
    CHEMBL1236676
    ZINC000034629627
    1 C24 H20 Cl N3 O InChI=1S/C24H20ClN3O/c25-
    22-12-10-19(11-13-22)18-6
    -8-21(9-7-18)24(29)27-23(
    16-28-15-14-26-17-28)20-4
    -2-1-3-5-20/h1-15,17,23H,
    16H2,(H,27,29)/t23-/m0/s1;
    CIFIVCCKVZFJFT-QHCPKHFHSA-N
    c1ccc(cc1)[C@H](Cn2ccnc2)NC(=O)c3ccc(cc3
    )c4ccc(cc4)Cl; Clc1ccc(cc1)c2ccc(cc2)C(=
    O)N[C@@H](Cn3ccnc3)c4ccccc4; c1ccc(cc1)C
    (Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl;
    Clc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](Cn3ccnc
    3)c4ccccc4
    4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide
    40794
    VNG
    1 C15 H12 N4 O2 S InChI=1S/C15H12N4O2S/c20-
    15(9-1-2-9)18-13-7-10(5-6
    -16-13)11-3-4-12(22-11)14
    -17-8-21-19-14/h3-9H,1-2H
    2,(H,16,18,20);
    MRPLZYZSVZVELT-UHFFFAOYSA-N
    O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4; c
    1cc(sc1c2ccnc(c2)NC(=O)C3CC3)c4ncon4
    N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide
    40795
    VNI
    CHEMBL1236677
    ZINC000058655680
    6 C26 H19 Cl2 N5 O2 InChI=1S/C26H19Cl2N5O2/c2
    7-20-10-11-21(22(28)14-20
    )23(15-33-13-12-29-16-33)
    30-24(34)17-6-8-19(9-7-17
    )26-32-31-25(35-26)18-4-2
    -1-3-5-18/h1-14,16,23H,15
    H2,(H,30,34)/t23-/m0/s1;
    CJPLMXOWZZCYHJ-QHCPKHFHSA-N
    c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4
    ccnc4)c5ccc(cc5Cl)Cl; Clc1ccc([CH](Cn2cc
    nc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(
    Cl)c1; c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O
    )N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl; Clc1cc
    c([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn
    4)c5ccccc5)c(Cl)c1; Clc1ccc(c(Cl)c1)C(NC
    (=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ccnc5
    N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
    40796
    VNJ
    CHEMBL2251601
    ZINC000000164490
    2 C8 H9 N O InChI=1S/C8H9NO/c1-6(10)7
    -4-2-3-5-8(7)9/h2-5H,9H2,
    1H3;
    GTDQGKWDWVUKTI-UHFFFAOYSA-N
    O=C(c1ccccc1N)C; CC(=O)c1ccccc1N 2-aminoacetophenone
    40797
    VNK
    ZINC000098209530
    6 C27 H52 N4 O5 InChI=1S/C27H52N4O5/c1-10
    -11-12-13-22(32)30-24(18(
    4)5)27(36)28-20(14-15-23(
    33)31(8)9)26(35)29-21(16-
    17(2)3)25(34)19(6)7/h17-2
    1,24-25,34H,10-16H2,1-9H3
    ,(H,28,36)(H,29,35)(H,30,
    32)/t20-,21-,24-,25-/m0/s
    1;
    NHNWMUWCUHYJIR-NBMBROAQSA-N
    CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC
    (=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C
    (C)C; CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@
    H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H
    ](C(C)C)O; CCCCCC(=O)N[CH](C(C)C)C(=O)N[
    CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](
    O)C(C)C; CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(
    =O)N(C)C)C(=O)NC(CC(C)C)C(C(C)C)O; O=C(N
    C(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC
    )C(C)C)CCC(=O)N(C)C
    N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide;
    vinylketone carmaphycin analogue VNK1, double bound form
    40798
    VNL
    DB02130
    42 C8 H7 O4 InChI=1S/C8H8O4/c1-12-7-4
    -5(8(10)11)2-3-6(7)9/h2-4
    ,9H,1H3,(H,10,11)/p-1;
    WKOLLVMJNQIZCI-UHFFFAOYSA-M
    [O-]C(=O)c1cc(OC)c(O)cc1; COc1cc(ccc1O)C
    (=O)[O-]; COc1cc(ccc1O)C([O-])=O
    4-HYDROXY-3-METHOXYBENZOATE;
    vanillate
    40799
    VNM
    1 C30 H38 N9 O13 P InChI=1S/C30H38N9O13P/c31
    -25-24-18(35-29(32)36-25)
    6-5-17(10-33-16-3-1-14(2-
    4-16)26(43)34-19(28(45)46
    )7-8-23(41)42)38(24)11-15
    -12-39(30(47)37-27(15)44)
    22-9-20(40)21(52-22)13-51
    -53(48,49)50/h1-4,12,17,1
    9-22,33,40H,5-11,13H2,(H,
    34,43)(H,41,42)(H,45,46)(
    H,37,44,47)(H2,48,49,50)(
    H4,31,32,35,36)/t17-,19-,
    20-,21+,22+/m0/s1;
    OYTZJQBUPHBEFY-GLOJMNGXSA-N
    c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@@H]2CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)N
    C4=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)
    O; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2
    CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)NC4=O)C5
    CC(C(O5)COP(=O)(O)O)O; C1(=O)N(C=C(C(N1)
    =O)CN2c4c(N)nc(nc4CCC2CNc3ccc(C(NC(C(=O)
    O)CCC(O)=O)=O)cc3)N)C5CC(O)C(COP(O)(=O)O
    )O5; Nc1nc(N)c2N(CC3=CN([CH]4C[CH](O)[CH
    ](CO[P](O)(O)=O)O4)C(=O)NC3=O)[CH](CCc2n
    1)CNc5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O)=O
    ; Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@@H](CC
    c2n1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C
    (O)=O
    (2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
    40800
    VNN
    ZINC000016580790
    2 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-9-
    7-10(8-15-9)11(14)13-5-3-
    12(2)4-6-13/h7-8H,3-6H2,1
    -2H3;
    SXUGOFSFLSCLEM-UHFFFAOYSA-N
    Cc1cc(cs1)C(=O)N1CCN(C)CC1; Cc1cc(cs1)C(
    =O)N2CCN(CC2)C; CN1CCN(CC1)C(=O)c2csc(C)
    c2
    (4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone

    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).