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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.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    47201
    XK0
    ZINC000039221106    		 1 C12 H16 N2 O S InChI=1S/C12H16N2OS/c1-12
    (7-8-16-11(13)14-12)9-3-5
    -10(15-2)6-4-9/h3-6H,7-8H
    2,1-2H3,(H2,13,14)/t12-/m
    0/s1;
    VKHSIJFRPDEMHV-LBPRGKRZSA-N    		 CC1(CCSC(=N1)N)c2ccc(cc2)OC; COc1ccc(cc1
    )[C]2(C)CCSC(=N2)N; COc1ccc(cc1)[C@]2(C)
    CCSC(=N2)N; C[C@]1(CCSC(=N1)N)c2ccc(cc2)
    OC; N1=C(SCCC1(c2ccc(OC)cc2)C)N    		 (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
    47202
    XK1    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c5-1-4-
    2-7-3-6-4/h4,6H,1-3,5H2/t
    4-/m1/s1;
    JUAFUPTWZIUUQO-SCSAIBSYSA-N    		 NC[CH]1COCN1; NCC1NCOC1; NC[C@@H]1COCN1;
    C1C(NCO1)CN; C1[C@H](NCO1)CN    		 1-[(4R)-1,3-oxazolidin-4-yl]methanamine
    47203
    XK2
    CHEMBL33647
    ZINC000003833856    		 2 C41 H38 N2 O3 InChI=1S/C41H38N2O3/c44-3
    9-37(25-29-11-3-1-4-12-29
    )42(27-31-19-21-33-15-7-9
    -17-35(33)23-31)41(46)43(
    38(40(39)45)26-30-13-5-2-
    6-14-30)28-32-20-22-34-16
    -8-10-18-36(34)24-32/h1-2
    4,37-40,44-45H,25-28H2/t3
    7-,38-,39+,40+/m1/s1;
    VUYPJDFAKYXJEV-WESAGZJESA-N    		 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C
    (=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc
    7ccccc7)O)O; O[C@@H]1[C@@H](O)[C@@H](Cc2
    ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6c
    cccc6c5)[C@@H]1Cc7ccccc7; O[CH]1[CH](O)[
    CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(C
    c5ccc6ccccc6c5)[CH]1Cc7ccccc7; c1ccc(cc1
    )CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5cc
    c6ccccc6c5)Cc7ccccc7)O)O; O=C1N(C(C(O)C(
    O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc
    5)Cc7cc6ccccc6cc7    		 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE
    47204
    XK3    		 1 C17 H21 N3 O2 S InChI=1S/C17H21N3O2S/c1-2
    -10-7-8-23-15(10)13-9-19-
    16(18)14(20-13)11-3-5-12(
    6-4-11)17(21)22/h7-9,11-1
    2H,2-6H2,1H3,(H2,18,19)(H
    ,21,22)/t11-,12-;
    QTTNDIPJKXHHFL-HAQNSBGRSA-N    		 CCc1ccsc1c2cnc(c(n2)C3CCC(CC3)C(=O)O)N;
    CCc1ccsc1c2cnc(N)c(n2)[C@H]3CC[C@@H](CC3
    )C(O)=O; O=C(O)C3CCC(c2nc(c1sccc1CC)cnc2
    N)CC3; CCc1ccsc1c2cnc(N)c(n2)[CH]3CC[CH]
    (CC3)C(O)=O    		 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID
    47205
    XK4    		 6 C3 H8 N2 O InChI=1S/C3H8N2O/c4-3-1-2
    -6-5-3/h3,5H,1-2,4H2/t3-/
    m1/s1;
    IRMAFFLFVPYKOZ-GSVOUGTGSA-N    		 C1CONC1N; C1CON[C@H]1N; N[C@H]1CCON1; NC
    1NOCC1; N[CH]1CCON1    		 (3R)-1,2-oxazolidin-3-amine
    47206
    XK5    		 1 C18 H21 Cl N2 O3 InChI=1S/C18H21ClN2O3/c19
    -12-4-5-15-14(11-12)13-6-
    7-20-18(22)17(13)21(15)8-
    10-24-16-3-1-2-9-23-16/h4
    -5,11,16H,1-3,6-10H2,(H,2
    0,22)/t16-/m1/s1;
    CUEUNNHJIGWCQO-MRXNPFEDSA-N    		 c1cc2c(cc1Cl)c3c(n2CCO[C@@H]4CCCCO4)C(=O
    )NCC3; Clc1ccc2n(CCO[C@@H]3CCCCO3)c4C(=O
    )NCCc4c2c1; Clc1cc2c(cc1)n(CCOC1CCCCO1)c
    1c2CCNC1=O; Clc1ccc2n(CCO[CH]3CCCCO3)c4C
    (=O)NCCc4c2c1; c1cc2c(cc1Cl)c3c(n2CCOC4C
    CCCO4)C(=O)NCC3    		 6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
    47207
    XK6    		 9 C10 H6 F N O5 S InChI=1S/C10H6FNO5S/c11-1
    8(16,17)7-3-1-2-5-8(7)12-
    4-6(9(5)13)10(14)15/h1-4H
    ,(H,12,13)(H,14,15);
    HRNLMDOGOLJRKZ-UHFFFAOYSA-N    		 OC(=O)C1=CNc2c(cccc2[S](F)(=O)=O)C1=O; F
    S(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O; c1cc
    2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O    		 8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    47208
    XK7
    ZINC000039118034    		 2 C4 H8 N2 O InChI=1S/C4H8N2O/c5-3(7)4
    (6)1-2-4/h1-2,6H2,(H2,5,7
    );
    JFGXRDGYMLGBBB-UHFFFAOYSA-N    		 NC(=O)C1(CC1)N; NC(=O)C1(N)CC1; C1CC1(C(
    =O)N)N    		 1-aminocyclopropane-1-carboxamide
    47209
    XK8    		 1 C20 H28 N4 O5 InChI=1S/C20H28N4O5/c21-1
    9-18(15(7-3-4-11-25)23-20
    (22)24-19)29-13-5-12-28-1
    6-8-2-1-6-14(16)9-10-17(2
    6)27/h1-2,6,8,25H,3-5,7,9
    -13H2,(H,26,27)(H4,21,22,
    23,24);
    KIVXGXPLHYMNPB-UHFFFAOYSA-N    		 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)
    n1; c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N
    )N)CCCCO; Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC
    (=O)O)c(N)n1    		 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
    47210
    XK9
    ZINC000043201721    		 1 C18 H17 N7 O4 InChI=1S/C18H17N7O4/c1-10
    (22-23-18(19)24-27)11-5-7
    -13(8-6-11)20-17(26)14-9-
    12-3-2-4-15(25(28)29)16(1
    2)21-14/h2-9,21,27H,1H3,(
    H,20,26)(H3,19,23,24)/b22
    -10+;
    CTGMEYONMRTKGL-LSHDLFTRSA-N    		 CC(=NNC(=N)NO)c1ccc(NC(=O)c2[nH]c3c(cccc
    3[N+]([O-])=O)c2)cc1; CC(=NNC(=N)NO)c1cc
    c(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O
    -]; C/C(=N\NC(=N)NO)/c1ccc(cc1)NC(=O)c2c
    c3cccc(c3[nH]2)[N+](=O)[O-]; CC(=N\NC(=N
    )NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-
    ])=O)c2)cc1; [O-][N+](=O)c1cccc2c1nc(c2)
    C(=O)Nc3ccc(\C(=N\NC(=[N@H])NO)C)cc3    		 N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
    47211
    XKA
    CHEMBL2398609
    ZINC000096908984    		 2 C18 H19 N5 O6 S2 InChI=1S/C18H19N5O6S2/c1-
    7-15(31-17(22-7)8-4-19-2-
    3-20-8)12(26)10-5-21-18(3
    0-10)23-16-14(28)13(27)11
    (25)9(6-24)29-16/h2-5,9,1
    1,13-14,16,24-25,27-28H,6
    H2,1H3,(H,21,23)/t9-,11-,
    13+,14+,16+/m1/s1;
    FESQRGIJCSQMRT-UFMGXSJKSA-N    		 Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H
    ]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O;
    Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C
    (C(C(O4)CO)O)O)O; Cc1nc(sc1C(=O)c2sc(N[C
    H]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4c
    nccn4; Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](
    CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn
    4    		 [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
    47212
    XKB    		 2 C23 H24 N8 O5 InChI=1S/C23H24N8O5/c24-2
    2-29-20-16(19-25-7-8-30(1
    9)22)28-11-31(20)21-18(33
    )17(32)15(36-21)10-35-23(
    34)26-6-5-12-9-27-14-4-2-
    1-3-13(12)14/h1-4,7-9,11,
    15,17-18,21,27,32-33H,5-6
    ,10H2,(H2,24,29)(H,26,34)
    /t15-,17-,18-,21-/m1/s1;
    PHVKAGZMQNJNJY-QTQZEZTPSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N
    )O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO
    C(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O;
    Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=
    O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O;
    c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3
    )n4cnc5c4nc(n6c5ncc6)N)O)O    		 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    47213
    XKC
    CHEMBL3771118
    ZINC000526061583    		 4 C13 H17 N O6 InChI=1S/C13H17NO6/c1-8-5
    -9(11(20-2)14-7-8)3-4-13(
    19,12(17)18)6-10(15)16/h5
    ,7,19H,3-4,6H2,1-2H3,(H,1
    5,16)(H,17,18)/t13-/m1/s1;
    FGYMJXFSHBLHLW-CYBMUJFWSA-N    		 COc1ncc(C)cc1CC[C](O)(CC(O)=O)C(O)=O; CO
    c1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O; CO
    c1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O; Cc1cc(
    c(nc1)OC)CC[C@@](CC(=O)O)(C(=O)O)O; Cc1c
    c(c(nc1)OC)CCC(CC(=O)O)(C(=O)O)O    		 (2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid
    47214
    XKD
    ZINC000019422287    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    4(7)6-2/h3H,5H2,1-2H3,(H,
    6,7)/t3-/m1/s1;
    CKQYFZPCICOPMQ-GSVOUGTGSA-N    		 CC(C(=O)NC)N; C[C@H](C(=O)NC)N; CNC(=O)C
    (C)N; CNC(=O)[CH](C)N; CNC(=O)[C@@H](C)N    		 N-methyl-D-alaninamide
    47215
    XKE    		 1 C32 H40 N4 O InChI=1S/C32H40N4O/c1-24(
    25-15-10-7-11-16-25)32-22
    -21-29(37)28(32)23-27(31(
    32)26-17-12-8-13-18-26)19
    -9-5-3-2-4-6-14-20-30-33-
    35-36-34-30/h7-8,10-13,15
    -18,28-29,37H,1-6,9,14,19
    -23H2,(H,33,34,35,36)/t28
    -,29+,32-/m0/s1;
    KWRMCWKEHBRILN-LBRLCBGXSA-N    		 C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C
    3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O; O[CH]1C
    C[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH
    ]nnn4)C(=C)c5ccccc5; C=C(c1ccccc1)C23CCC
    (C2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O;
    O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)C
    CCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5; C=C(c1
    ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2
    )=C1c1ccccc1    		 (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
    47216
    XKF    		 1 C24 H26 N8 O5 InChI=1S/C24H26N8O5/c1-25
    -23-30-21-17(20-26-8-9-31
    (20)23)29-12-32(21)22-19(
    34)18(33)16(37-22)11-36-2
    4(35)27-7-6-13-10-28-15-5
    -3-2-4-14(13)15/h2-5,8-10
    ,12,16,18-19,22,28,33-34H
    ,6-7,11H2,1H3,(H,25,30)(H
    ,27,35)/t16-,18-,19-,22-/
    m1/s1;
    CBOHRQLNXCBGQM-WGQQHEPDSA-N    		 CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(
    =O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O;
    CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COC(=O
    )NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2c(c3n1c
    cn3)ncn2[C@H]4[C@@H]([C@@H]([C@H](O4)COC
    (=O)NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2n(cn
    c2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c
    6ccccc56)[CH](O)[CH]4O    		 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    47217
    XKG
    CHEMBL285913
    ZINC000100001979    		 4 C24 H27 N3 O3 InChI=1S/C24H27N3O3/c1-14
    -9-15(2)23(16(3)10-14)25-
    22-13-19-18-12-21(30-6)20
    (29-5)11-17(18)7-8-27(19)
    24(28)26(22)4/h9-13H,7-8H
    2,1-6H3/b25-22+;
    MCMSJVMUSBZUCN-YYDJUVGSSA-N    		 Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC)
    OC)CCN3C(=O)N4C)C; COc1cc2CCN3C(=O)N(C)C
    (C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C; Cc1cc(c(
    c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C
    )OC)OC)C; Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c(
    cc4CCN3C(=O)N2C)OC)OC)C    		 (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one;
    Trequinsin
    47218
    XKH
    ZINC000000388420    		 1 C6 H10 O4 InChI=1S/C6H10O4/c1-3(5(7
    )8)4(2)6(9)10/h3-4H,1-2H3
    ,(H,7,8)(H,9,10)/t3-,4+;
    KLZYRCVPDWTZLH-ZXZARUISSA-N    		 C[C@H]([C@H](C)C(O)=O)C(O)=O; C[CH]([CH]
    (C)C(O)=O)C(O)=O; C[C@H]([C@H](C)C(=O)O)
    C(=O)O; CC(C(C)C(=O)O)C(=O)O; OC(=O)C(C)
    C(C)C(=O)O    		 (2R,3S)-2,3-dimethylbutanedioic acid
    47219
    XKI    		 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-8-3-2-7-15(1
    6)19-20(21(27)30-22(28)29
    -19)34-13-5-12-33-17-9-4-
    1-6-14(17)10-11-18(31)32/
    h1-4,6-9H,5,10-13H2,(H,31
    ,32)(H4,27,28,29,30);
    OUIRZIUAXRLDKD-UHFFFAOYSA-N    		 Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CC
    C(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCCCO
    c2c(nc(nc2N)N)c3ccccc3C(F)(F)F; Nc1nc(N)
    c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F
    )(F)F    		 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    47220
    XKJ
    CHEMBL4068837
    ZINC000095713698    		 5 C18 H36 O6 InChI=1S/C18H36O6/c1-2-3-
    4-5-6-7-8-9-10-11-12-23-1
    8-17(22)16(21)15(20)14(13
    -19)24-18/h14-22H,2-13H2,
    1H3/t14-,15-,16+,17-,18-/
    m1/s1;
    PYIDGJJWBIBVIA-UYTYNIKBSA-N    		 CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O
    )[CH]1O; C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCC
    C)O)O; CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([
    C@@H]([C@H](O1)CO)O)O)O; CCCCCCCCCCCCOC1
    C(C(C(C(O1)CO)O)O)O; CCCCCCCCCCCCO[C@@H]
    1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O    		 dodecyl beta-D-glucopyranoside
    47221
    XKK    		 2 C23 H24 N8 O7 S InChI=1S/C23H24N8O7S/c24-
    23-28-21-17(20-25-7-8-30(
    20)23)27-11-31(21)22-19(3
    4)18(33)15(38-22)10-37-39
    (35,36)29-16(32)6-5-12-9-
    26-14-4-2-1-3-13(12)14/h1
    -4,7-9,11,15,18-19,22,26,
    33-34H,5-6,10H2,(H2,24,28
    )(H,29,32)/t15-,18-,19-,2
    2-/m1/s1;
    UXQPTDCOLAEKOF-CIVUBGFFSA-N    		 Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S]
    (=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H](
    O)[C@H]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O)NS
    (=O)(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6
    )N)O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](
    CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C
    H](O)[CH]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O)
    NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3
    )n4cnc5c4nc(n6c5ncc6)N)O)O    		 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
    47222
    XKL
    CHEMBL2443029
    ZINC000095921246    		 1 C18 H15 N3 O7 InChI=1S/C18H15N3O7/c1-2-
    19-18(24)13-9-16(28-20-13
    )17-14(23)7-11(22)8-15(17
    )27-12-5-3-10(4-6-12)21(2
    5)26/h3-9,22-23H,2H2,1H3,
    (H,19,24);
    DAESMMVDEWYEKZ-UHFFFAOYSA-N    		 CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc
    3)[N+]([O-])=O; O=C(c3noc(c2c(Oc1ccc([N+
    ]([O-])=O)cc1)cc(O)cc2O)c3)NCC; CCNC(=O)
    c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O
    -])O)O    		 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
    47223
    XKM
    ZINC000621478240    		 18 C30 H32 F2 N6 O3 S InChI=1S/C30H32F2N6O3S/c1
    -37-14-11-21(12-15-37)34-
    30(39)40-16-6-10-25-26(31
    )17-23(18-27(25)32)41-20-
    28-35-36-29(42-24-8-3-2-4
    -9-24)38(28)22-7-5-13-33-
    19-22/h3,5,7-8,13,17-19,2
    1,24H,2,4,9,11-12,14-16,2
    0H2,1H3,(H,34,39)/t24-/m0
    /s1;
    JLJRMQXDMKAJCA-DEOSSOPVSA-N    		 CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S
    [CH]4CCCC=C4)n3c5cccnc5)cc2F; CN1CCC(NC(
    =O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3c3
    cccnc3)cc2F)CC1; CN1CCC(CC1)NC(=O)OCC#Cc
    2c(cc(cc2F)OCc3nnc(n3c4cccnc4)SC5CCCC=C5
    )F; CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3n
    nc(S[C@@H]4CCCC=C4)n3c5cccnc5)cc2F    		 3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
    47224
    XKN    		 4 C30 H29 F N4 O4 S InChI=1S/C30H29FN4O4S/c1-
    4-22-13-23(15-26(14-22)40
    (31,37)38)18-33-11-12-35(
    21(2)17-33)30(36)24-9-10-
    28-27(16-24)32-20-34(28)1
    9-25-7-5-6-8-29(25)39-3/h
    1,5-10,13-16,20-21H,11-12
    ,17-19H2,2-3H3/t21-/m1/s1;
    ADWDKRWBNOJKEH-OAQYLSRUSA-N    		 COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C
    H]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C; C[C@@
    H]1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4O
    C)Cc5cc(cc(c5)S(=O)(=O)F)C#C; COc1ccccc1
    Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C@H]4C)Cc5c
    c(cc(c5)[S](F)(=O)=O)C#C; COc1ccccc1Cn1c
    nc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S
    (F)(=O)=O)CC1C; CC1CN(CCN1C(=O)c2ccc3c(c
    2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F
    )C#C    		 3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
    47225
    XKO    		 1 C24 H26 N8 O7 S InChI=1S/C24H26N8O7S/c1-2
    5-24-29-22-18(21-26-8-9-3
    1(21)24)28-12-32(22)23-20
    (35)19(34)16(39-23)11-38-
    40(36,37)30-17(33)7-6-13-
    10-27-15-5-3-2-4-14(13)15
    /h2-5,8-10,12,16,19-20,23
    ,27,34-35H,6-7,11H2,1H3,(
    H,25,29)(H,30,33)/t16-,19
    -,20-,23-/m1/s1;
    MCGJNWYQNXMIEN-UGTJMOTHSA-N    		 CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COS(=O)
    (=O)NC(=O)CCc5c[nH]c6c5cccc6)O)O; CNc1nc
    2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O)
    NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O;
    CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S
    ](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H]
    (O)[C@H]4O; CNc1nc2c(c3n1ccn3)ncn2[C@H]4
    [C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)
    CCc5c[nH]c6c5cccc6)O)O    		 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
    47226
    XKP    		 18 C23 H46 N O8 P InChI=1S/C23H46NO8P/c1-3-
    5-7-9-10-12-14-16-23(26)3
    2-21(20-31-33(27,28)30-18
    -17-24)19-29-22(25)15-13-
    11-8-6-4-2/h21H,3-20,24H2
    ,1-2H3,(H,27,28)/t21-/m1/
    s1;
    VYUSSAVVRCGYLY-OAQYLSRUSA-N    		 C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)
    (=O)OCCN; CCCCCCCCCC(=O)OC(COC(=O)CCCCCC
    C)COP(=O)(O)OCCN; CCCCCCCCCC(=O)O[CH](CO
    C(=O)CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC
    C(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC
    N; CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)C
    O[P](O)(=O)OCCN    		 (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
    47227
    XKQ    		 1 C24 H40 F2 N4 O6 InChI=1S/C24H40F2N4O6/c1-
    23(2,3)18(29-22(35)36-6)2
    1(34)30-12-13-8-7-9-14(13
    )16(30)19(32)28-15(10-11-
    24(4,25)26)17(31)20(33)27
    -5/h13-18,31H,7-12H2,1-6H
    3,(H,27,33)(H,28,32)(H,29
    ,35)/t13-,14-,15-,16-,17+
    ,18+/m0/s1;
    WQJQYHZGBBCHOT-UXJCHEOYSA-N    		 CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2C
    N1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[CH](
    O)[CH](CCC(C)(F)F)NC(=O)[CH]1[CH]2CCC[CH
    ]2CN1C(=O)[CH](NC(=O)OC)C(C)(C)C; CC(C)(
    C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1
    C(=O)N[C@@H](CCC(C)(F)F)[C@H](C(=O)NC)O)
    NC(=O)OC; CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=
    O)NC(CCC(C)(F)F)C(C(=O)NC)O)NC(=O)OC; CN
    C(=O)[C@H](O)[C@H](CCC(C)(F)F)NC(=O)[C@@
    H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)O
    C)C(C)(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    47228
    XKR
    CHEMBL4788936    		 2 C18 H17 Cl F2 N4 O3 S InChI=1S/C18H17ClF2N4O3S/
    c19-16-9(20)3-8(4-10(16)2
    1)11-1-2-12(23-11)17(28)2
    4-13(5-22)18-25-14(6-26)1
    5(7-27)29-18/h1-4,13,23,2
    6-27H,5-7,22H2,(H,24,28)/
    t13-/m0/s1;
    WFPSRMKUJDKZKQ-ZDUSSCGKSA-N    		 NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F
    )c2)c3sc(CO)c(CO)n3; NC[C@H](NC(=O)c1[nH
    ]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n
    3; O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1
    )c1cc(F)c(Cl)c(F)c1; c1cc([nH]c1c2cc(c(c
    (c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)
    CO; c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N
    C(CN)c3nc(c(s3)CO)CO    		 N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide;
    NBD-14208
    47229
    XKS
    ZINC000004682874    		 2 C3 H7 N O InChI=1S/C3H7NO/c5-3-1-4-
    2-3/h3-5H,1-2H2;
    GMWFCJXSQQHBPI-UHFFFAOYSA-N    		 OC1CNC1; C1C(CN1)O azetidin-3-ol
    47230
    XKT    		 1 C24 H20 Cl2 F N O InChI=1S/C24H20Cl2FNO/c25
    -22-9-6-17(13-23(22)26)14
    -24(29)28-11-10-18-2-1-3-
    19(21(18)15-28)12-16-4-7-
    20(27)8-5-16/h1-9,13H,10-
    12,14-15H2;
    QRXFORJVUBYXCE-UHFFFAOYSA-N    		 Fc1ccc(Cc2cccc3CCN(Cc23)C(=O)Cc4ccc(Cl)c
    (Cl)c4)cc1; c1cc2c(c(c1)Cc3ccc(cc3)F)CN(
    CC2)C(=O)Cc4ccc(c(c4)Cl)Cl; Clc1ccc(cc1C
    l)CC(=O)N1Cc2c(cccc2Cc2ccc(F)cc2)CC1    		 2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one
    47231
    XKU
    CHEMBL5569715    		 1 C20 H27 F3 N6 O3 S InChI=1S/C20H27F3N6O3S/c1
    -19(2,30)12-28-11-13(9-25
    -28)17-16(20(21,22)23)10-
    24-18(27-17)26-14-5-7-29(
    8-6-14)33(31,32)15-3-4-15
    /h9-11,14-15,30H,3-8,12H2
    ,1-2H3,(H,24,26,27);
    HTBKVAJZYRVZSW-UHFFFAOYSA-N    		 CC(C)(Cn1cc(cn1)c2c(cnc(n2)NC3CCN(CC3)S(
    =O)(=O)C4CC4)C(F)(F)F)O; CC(C)(O)Cn1cc(c
    n1)c2nc(NC3CCN(CC3)[S](=O)(=O)C4CC4)ncc2
    C(F)(F)F; O=S(=O)(C1CC1)N1CCC(Nc2nc(c3cn
    (CC(C)(C)O)nc3)c(cn2)C(F)(F)F)CC1    		 1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol
    47232
    XKV    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-2-3(
    5)4(6)7/h3H,2,5H2,1H3,(H2
    ,6,7);
    HNNJFUDLLWOVKZ-UHFFFAOYSA-N    		 CCC(C(=O)N)N; CCC(N)C(N)=O; CC[C@H](N)C(
    N)=O; CC[C@@H](C(=O)N)N; CC[CH](N)C(N)=O    		 (2R)-2-aminobutanamide
    47233
    XKW
    CHEMBL4570868    		 1 C17 H16 F3 N5 O2 S InChI=1S/C17H16F3N5O2S/c1
    8-17(19,20)9-1-2-11(22-6-
    9)12-3-4-13(24-12)15(27)2
    5-14(5-21)16-23-7-10(8-26
    )28-16/h1-4,6-7,14,24,26H
    ,5,8,21H2,(H,25,27)/t14-/
    m0/s1;
    HSHRFJIDBGHTKO-AWEZNQCLSA-N    		 c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN
    )c3ncc(s3)CO; NC[CH](NC(=O)c1[nH]c(cc1)c
    2ccc(cn2)C(F)(F)F)c3sc(CO)cn3; c1cc(ncc1
    C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3n
    cc(s3)CO; O=C(NC(CN)c1ncc(CO)s1)c1ccc([N
    H]1)c1ccc(cn1)C(F)(F)F; NC[C@H](NC(=O)c1
    [nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3    		 (5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
    47234
    XKX    		 1 C26 H30 Cl N3 O3 InChI=1S/C26H30ClN3O3/c1-
    17-13-20-21(15-30(16-25(3
    1)28(2)3)23(20)14-22(17)2
    7)26(32)29-11-9-18(10-12-
    29)19-7-5-6-8-24(19)33-4/
    h5-8,13-15,18H,9-12,16H2,
    1-4H3;
    NLTMTVSREBUMDM-UHFFFAOYSA-N    		 Cc1cc2c(cc1Cl)n(cc2C(=O)N3CCC(CC3)c4cccc
    c4OC)CC(=O)N(C)C; COc1ccccc1C2CCN(CC2)C(
    =O)c3cn(CC(=O)N(C)C)c4cc(Cl)c(C)cc34; O=
    C(c1cn(CC(=O)N(C)C)c2cc(Cl)c(C)cc21)N1CC
    C(CC1)c1ccccc1OC    		 2-{6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-5-methyl-1H-indol-1-yl}-N,N-dimethylacetamide
    47235
    XKY    		 1 C4 H7 N3 InChI=1S/C4H7N3/c5-1-4-2-
    6-3-7-4/h4,6-7H,2-3H2;
    FEQLHIQTBHWUKN-UHFFFAOYSA-N    		 C1[C@H](NCN1)C#N; C1C(NCN1)C#N; N#C[C@@H
    ]1CNCN1; N#CC1NCNC1; N#C[CH]1CNCN1    		 (4S)-imidazolidine-4-carbonitrile
    47236
    XL0    		 50 C40 H75 O10 P InChI=1S/C40H75O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h14,16-18,
    37-38,41-42H,3-13,15,19-3
    6H2,1-2H3,(H,45,46)/b16-1
    4-,18-17-/t37-,38-/m1/s1;
    VCYYBLIRAQBPTM-CTDKCSBDSA-N    		 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC
    /C=C\CCCCCC)CCCCCCC/C=C\CCCCCCCC; CCCCCC
    CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=C
    CCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCCC
    \C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C
    =C/CCCCCC)CO[P](O)(=O)OC[C@H](O)CO; CCCC
    CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC
    CC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](CO)O; C
    CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC
    =CCCCCCC)COP(=O)(O)OCC(CO)O    		 (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate
    47237
    XL1    		 0 C2 H6 S InChI=1/C2H6S/c1-2-3/h3H,
    2H2,1H3;
    DNJIEGIFACGWOD-UHFFFAOYAW    		 SCC; CCS ETHANETHIOL
    47238
    XL2
    ZINC000230570438    		 2 C18 H19 F N4 O S InChI=1S/C18H19FN4OS/c1-1
    0(23(2)3)11-4-6-13(7-5-11
    )21-18-22-16-14(17(20)24)
    8-12(19)9-15(16)25-18/h4-
    10H,1-3H3,(H2,20,24)(H,21
    ,22)/t10-/m1/s1;
    ZZNKSJOSXHEVOQ-SNVBAGLBSA-N    		 O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C
    )C)N; C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(
    C(N)=O)c3n2)cc1; CC(c1ccc(cc1)Nc2nc3c(cc
    (cc3s2)F)C(=O)N)N(C)C; C[CH](N(C)C)c1ccc
    (Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1; C[C@H](c
    1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C    		 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
    47239
    XL3
    CHEMBL1236818
    ZINC000000897490    		 2 C3 H8 S InChI=1S/C3H8S/c1-2-3-4/h
    4H,2-3H2,1H3;
    SUVIGLJNEAMWEG-UHFFFAOYSA-N    		 CCCS; SCCC propane-1-thiol
    47240
    XL4
    ZINC000027558640    		 2 C11 H14 N2 InChI=1S/C11H14N2/c1-8(6-
    12)10-7-13-11-5-3-2-4-9(1
    0)11/h2-5,7-8,13H,6,12H2,
    1H3/t8-/m0/s1;
    UNUICNBHOJTXMS-QMMMGPOBSA-N    		 C[C@@H](CN)c1c[nH]c2c1cccc2; C[CH](CN)c1
    c[nH]c2ccccc12; CC(CN)c1cnc2ccccc12; C[C
    @@H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c
    2c1cccc2    		 (2R)-2-(1H-indol-3-yl)propan-1-amine
    47241
    XL5    		 1 C22 H21 Cl2 F N4 O4 InChI=1S/C22H21Cl2FN4O4/c
    1-4-18(30)28-15-7-5-6-14(
    25)21(15)29-22-26-9-12(10
    -27-22)33-11-13-19(23)16(
    31-2)8-17(32-3)20(13)24/h
    5-10H,4,11H2,1-3H3,(H,28,
    30)(H,26,27,29);
    QQZLOGCMIZJHHI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c
    3Cl)OC)OC)Cl)F; c1(c(c(c(Cl)c(OC)c1)COc3
    cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC; CCC(
    =O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(O
    C)c3Cl)cn2    		 N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide
    47242
    XL6    		 5 C23 H24 Cl2 N4 O4 InChI=1S/C23H24Cl2N4O4/c1
    -5-19(30)28-16-8-6-7-13(2
    )22(16)29-23-26-10-14(11-
    27-23)33-12-15-20(24)17(3
    1-3)9-18(32-4)21(15)25/h6
    -11H,5,12H2,1-4H3,(H,28,3
    0)(H,26,27,29);
    HPDWTQKRQUCMTC-UHFFFAOYSA-N    		 c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc
    3c(NC(CC)=O)cccc3C; CCC(=O)Nc1cccc(C)c1N
    c2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2; CCC(
    =O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)
    OC)OC)Cl)C    		 N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
    47243
    XL7    		 1 C22 H20 Cl3 F N4 O4 InChI=1S/C22H20Cl3FN4O4/c
    1-4-18(31)29-15-6-11(26)5
    -14(23)21(15)30-22-27-8-1
    2(9-28-22)34-10-13-19(24)
    16(32-2)7-17(33-3)20(13)2
    5/h5-9H,4,10H2,1-3H3,(H,2
    9,31)(H,27,28,30);
    MGRZNNQBILIXES-UHFFFAOYSA-N    		 c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O
    )cc(cc3Cl)F)Cl)OC)OC; CCC(=O)Nc1cc(F)cc(
    Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
    ; CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(c
    c(c3Cl)OC)OC)Cl)Cl)F    		 N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
    47244
    XL8    		 1 C22 H20 Cl4 N4 O4 InChI=1S/C22H20Cl4N4O4/c1
    -4-18(31)29-15-6-11(23)5-
    14(24)21(15)30-22-27-8-12
    (9-28-22)34-10-13-19(25)1
    6(32-2)7-17(33-3)20(13)26
    /h5-9H,4,10H2,1-3H3,(H,29
    ,31)(H,27,28,30);
    PKLZCNWCSPPNIU-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)
    c(OC)cc(OC)c3Cl)cn2; CCC(=O)Nc1cc(cc(c1N
    c2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl
    ; c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc
    (cc2NC(CC)=O)Cl)Cl)nc3)OC    		 N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
    47245
    XL9    		 1 C24 H26 Cl2 N4 O4 InChI=1S/C24H26Cl2N4O4/c1
    -4-20(31)28-16-7-8-34-12-
    17(16)30-24-27-11-14-9-13
    (5-6-15(14)29-24)21-22(25
    )18(32-2)10-19(33-3)23(21
    )26/h5-6,9-11,16-17H,4,7-
    8,12H2,1-3H3,(H,28,31)(H,
    27,29,30)/t16-,17+/m0/s1;
    YLMQSRWGLUFWCN-DLBZAZTESA-N    		 CCC(=O)N[CH]1CCOC[CH]1Nc2ncc3cc(ccc3n2)c
    4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)NC1CCOCC1N
    c2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl;
    CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2
    )c4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)N[C@H]1C
    COC[C@H]1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)
    OC)OC)Cl; c4(c(Cl)c(c1ccc3c(c1)cnc(NC2CO
    CCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC    		 N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
    47246
    XLB
    CHEMBL4090439    		 2 C15 H12 B Cl O4 InChI=1S/C15H12BClO4/c17-
    14-9-13(16(20)21)7-6-11(1
    4)5-4-10-2-1-3-12(8-10)15
    (18)19/h1-9,20-21H,(H,18,
    19)/b5-4+;
    ZEPBMSWEDHLTGZ-SNAWJCMRSA-N    		 OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1
    ; c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(
    O)=O; OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(C
    l)c1; B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O)
    O)(O)O; B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C
    (=O)O)(O)O    		 3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
    47247
    XLC
    CHEMBL227121
    ZINC000021289563    		 1 C24 H23 Cl3 N4 O2 S InChI=1S/C24H23Cl3N4O2S/c
    1-30-8-10-31(11-9-30)13-1
    5-14-34-22(21(15)27)24(33
    )29-20-7-4-17(26)12-19(20
    )23(32)28-18-5-2-16(25)3-
    6-18/h2-7,12,14H,8-11,13H
    2,1H3,(H,28,32)(H,29,33);
    FIZKTFMGWNHPMZ-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(
    =O)Nc4ccc(cc4)Cl)Cl; CN1CCN(CC1)Cc2csc(C
    (=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
    ; Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3
    scc(c3Cl)CN4CCN(C)CC4    		 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE
    47248
    XLD
    CHEMBL173994
    ZINC000001493808    		 1 C23 H20 Cl3 N5 O4 S InChI=1S/C23H20Cl3N5O4S/c
    1-31(23-27-5-6-35-23)10-1
    2-11-36-20(18(12)26)22(33
    )30-19-15(7-14(25)8-16(19
    )34-2)21(32)29-17-4-3-13(
    24)9-28-17/h3-4,7-9,11H,5
    -6,10H2,1-2H3,(H,30,33)(H
    ,28,29,32);
    FBXIHZSULWMHJY-UHFFFAOYSA-N    		 CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=
    O)Nc3ccc(cn3)Cl)C4=NCCO4; COc1cc(Cl)cc(C
    (=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=
    NCCO4)c3Cl; Clc1c(scc1CN(C2=NCCO2)C)C(=O
    )Nc4c(C(=O)Nc3ncc(Cl)cc3)cc(Cl)cc4OC    		 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
    47249
    XLE
    CHEMBL5762270    		 1 C25 H29 F3 N6 O3 S InChI=1S/C25H29F3N6O3S/c1
    -17-30-32-34(31-17)16-21-
    15-22(25(26,27)28)6-4-20(
    21)5-9-24(35)33-12-10-19(
    11-13-33)14-18-2-7-23(8-3
    -18)38(29,36)37/h2-4,6-8,
    15,19H,5,9-14,16H2,1H3,(H
    2,29,36,37);
    DJLBRAJSLFBSJD-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc
    (cc4)[S](N)(=O)=O)C(F)(F)F)n1; Cc1nnn(n1
    )Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)S
    (=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1ccc(cc1)
    CC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C
    (F)(F)F    		 4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}benzene-1-sulfonamide
    47250
    XLF
    ZINC000001532611    		 2 C5 H10 O5 InChI=1S/C5H10O5/c6-2-5(9
    )4(8)3(7)1-10-5/h3-4,6-9H
    ,1-2H2/t3-,4+,5-/m1/s1;
    LQXVFWRQNMEDEE-MROZADKFSA-N    		 C1[C@H]([C@@H]([C@](O1)(CO)O)O)O; OC[C@@
    ]1(O)OC[C@@H](O)[C@@H]1O; OCC1(O)OCC(O)C
    1O; C1C(C(C(O1)(CO)O)O)O; OC[C]1(O)OC[CH
    ](O)[CH]1O    		 beta-D-xylulofuranose;
    beta-D-xylulose;
    D-xylulose;
    xylulose
    47251
    XLI
    CHEMBL1097361
    ZINC000044460279    		 3 C27 H52 N4 O5 S InChI=1S/C27H52N4O5S/c1-9
    -10-12-28-25(34)19(6)16-2
    4(33)22(14-17(2)3)31-26(3
    5)21(11-13-37-8)30-27(36)
    23(15-18(4)5)29-20(7)32/h
    17-19,21-24,33H,9-16H2,1-
    8H3,(H,28,34)(H,29,32)(H,
    30,36)(H,31,35)/t19-,21+,
    22+,23+,24+/m1/s1;
    PEWRQHFGBBTOMS-FFYZIMEISA-N    		 CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)N
    C(=O)C(CC(C)C)NC(=O)C)O; O=C(NC(C(=O)NC(
    CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)
    C)CC(C)C; CCCCNC(=O)[C@H](C)C[C@@H]([C@H
    ](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC
    (C)C)NC(=O)C)O; CCCCNC(=O)[C@H](C)C[C@H]
    (O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[
    C@H](CC(C)C)NC(C)=O; CCCCNC(=O)[CH](C)C[
    CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)
    [CH](CC(C)C)NC(C)=O    		 N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
    47252
    XLJ
    ZINC000027558642    		 1 C11 H14 N2 InChI=1S/C11H14N2/c1-8(6-
    12)10-7-13-11-5-3-2-4-9(1
    0)11/h2-5,7-8,13H,6,12H2,
    1H3/t8-/m1/s1;
    UNUICNBHOJTXMS-MRVPVSSYSA-N    		 C[CH](CN)c1c[nH]c2ccccc12; CC(c1cnc2cccc
    c12)CN; C[C@H](CN)c1c[nH]c2c1cccc2; C[C@
    H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c2c
    1cccc2    		 (2S)-2-(1H-indol-3-yl)propan-1-amine
    47253
    XLK    		 8 C25 H41 F O3 InChI=1S/C25H41FO3/c1-15(
    4-6-18(28)14-26)20-8-9-21
    -19-7-5-16-12-17(27)10-11
    -24(16,2)22(19)13-23(29)2
    5(20,21)3/h15-17,19-23,27
    ,29H,4-14H2,1-3H3/t15-,16
    -,17-,19+,20-,21+,22+,23+
    ,24+,25-/m1/s1;
    OEUSHDZYFDYIIU-INXSVRIUSA-N    		 C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; CC
    (CCC(=O)CF)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4
    )O)C)O)C; C[C@H](CCC(=O)CF)[C@H]1CC[C@H]
    2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H
    ]3C[C@H](O)[C@]12C; C[C@H](CCC(=O)CF)[C@
    H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC
    [C@H]4[C@@]3(CC[C@H](C4)O)C)O)C; FCC(=O)
    CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21
    C    		 (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
    47254
    XLL
    CHEMBL6015770    		 1 C18 H17 Cl N4 O InChI=1S/C18H17ClN4O/c1-1
    8(2,3)13-8-14(19)11(9-20)
    7-16(13)24-10-15-12-5-4-6
    -21-17(12)23-22-15/h4-8H,
    10H2,1-3H3,(H,21,22,23);
    IGVXALUESOTNEK-UHFFFAOYSA-N    		 CC(C)(C)c1cc(Cl)c(C#N)cc1OCc1n[NH]c2nccc
    c21; CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncc
    cc23)C#N; CC(C)(C)c1cc(c(cc1OCc2c3cccnc3
    [nH]n2)C#N)Cl    		 4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile
    47255
    XLN    		 15 C17 H33 N2 O8 P S InChI=1S/C17H33N2O8PS/c1-
    4-5-6-11-29(25,26)12-7-9-
    18-14(20)8-10-19-16(22)15
    (21)17(2,3)13-27-28(23)24
    /h6,11,15,21,23-24H,4-5,7
    -10,12-13H2,1-3H3,(H,18,2
    0)(H,19,22)/b11-6-/t15-/m
    0/s1;
    FSMMECVJUFTNBW-FTXNUJCXSA-N    		 CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C
    )COP(O)O)O; CCC/C=C\S(=O)(=O)CCCNC(=O)CC
    NC(=O)[C@@H](C(C)(C)COP(O)O)O; CCCC=C[S]
    (=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
    OP(O)O; CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(C
    OP(O)O)(C)C)O)=O)=O)(=O)=O; CCC\C=C/[S](
    =O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
    OP(O)O    		 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
    47256
    XLO
    CHEMBL4069407    		 2 C15 H11 Cl O3 InChI=1S/C15H11ClO3/c16-1
    4-9-13(17)7-6-11(14)5-4-1
    0-2-1-3-12(8-10)15(18)19/
    h1-9,17H,(H,18,19)/b5-4+;
    FFFUYAAIQHIBGO-SNAWJCMRSA-N    		 c1cc(cc(c1)C(=O)O)/C=C/c2ccc(cc2Cl)O; Oc
    1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1; c2ccc(
    \C=C\c1c(cc(cc1)O)Cl)cc2C(O)=O; c1cc(cc(
    c1)C(=O)O)C=Cc2ccc(cc2Cl)O; Oc1ccc(/C=C/
    c2cccc(c2)C(O)=O)c(Cl)c1    		 3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
    47257
    XLP
    CHEMBL1579917
    ZINC000000158619    		 2 C8 H5 N O2 S InChI=1S/C8H5NO2S/c10-8(1
    1)5-1-2-6-7(3-5)12-4-9-6/
    h1-4H,(H,10,11);
    DMPZJACLHDWUFS-UHFFFAOYSA-N    		 OC(=O)c1ccc2ncsc2c1; n1csc2cc(C(O)=O)ccc
    12; c1cc2c(cc1C(=O)O)scn2    		 1,3-benzothiazole-6-carboxylic acid
    47258
    XLQ    		 4 C15 H16 F6 N4 O InChI=1S/C15H16F6N4O/c16-
    14(17,18)8-3-1-2-7(4-8)5-
    25-6-9-10(12(25)26)11(15(
    19,20)21)24-13(22)23-9/h7
    -8H,1-6H2,(H2,22,23,24);
    MHHCFMCEGSPNMQ-UHFFFAOYSA-N    		 C1CC(CC(C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(
    F)(F)F)C2=O; C1C[C@H](C[C@H](C1)C(F)(F)F
    )CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O; Nc1nc2
    CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1
    )C(F)(F)F; Nc1nc2CN(C[C@@H]3CCC[C@@H](C3
    )C(F)(F)F)C(=O)c2c(n1)C(F)(F)F    		 2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
    47259
    XLR
    CHEMBL6070452    		 1 C7 H14 F2 N O8 P InChI=1S/C7H14F2NO8P/c8-7
    (9,19(16,17)18)1-4(12)6(1
    4)5(13)2-10(15)3-11/h3-6,
    12-15H,1-2H2,(H2,16,17,18
    )/t4-,5+,6-/m1/s1;
    JNDAAKGDFVOUBF-NGJCXOISSA-N    		 C(C(C(C(CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O;
    FC(F)(CC(O)C(O)C(O)CN(O)C=O)P(=O)(O)O;
    O[CH](CN(O)C=O)[CH](O)[CH](O)CC(F)(F)[P]
    (O)(O)=O; O[C@@H](CN(O)C=O)[C@H](O)[C@H]
    (O)CC(F)(F)[P](O)(O)=O; C([C@H]([C@H]([C
    @H](CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O    		 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
    47260
    XLS
    CHEMBL1236821
    DB09419
    ZINC000018168715    		 69 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h1,3-5,7-10
    H,2H2/t3-,4+,5+/m0/s1;
    PYMYPHUHKUWMLA-VPENINKCSA-N    		 O=CC(O)C(O)C(O)CO; OC[CH](O)[CH](O)[CH](
    O)C=O; C([C@H]([C@@H]([C@H](C=O)O)O)O)O;
    OC[C@@H](O)[C@H](O)[C@@H](O)C=O; C(C(C(
    C(C=O)O)O)O)O    		 D-xylose;
    D-XYLOSE (LINEAR FORM)
    47261
    XLT
    CHEMBL5836166    		 1 C29 H38 N4 O6 InChI=1S/C29H38N4O6/c34-2
    7(4-3-24-15-30-29(36)39-2
    4)33-16-21-5-9-32(10-6-22
    (21)17-33)28(35)23-13-25(
    20-1-2-20)31-26(14-23)38-
    18-19-7-11-37-12-8-19/h13
    -15,19-22H,1-12,16-18H2,(
    H,30,36);
    MXHZCHZAGUZBOU-UHFFFAOYSA-N    		 c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN
    (CC5CC4)C(=O)CCC6=CNC(=O)O6; O=C1NC=C(CC
    C(=O)N2C[CH]3CCN(CC[CH]3C2)C(=O)c4cc(OCC
    5CCOCC5)nc(c4)C6CC6)O1; O=C1NC=C(CCC(=O)
    N2C[C@H]3CCN(CC[C@H]3C2)C(=O)c4cc(OCC5CC
    OCC5)nc(c4)C6CC6)O1; c1c(cc(nc1C2CC2)OCC
    3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H]5CC4)C
    (=O)CCC6=CNC(=O)O6; O=C1NC=C(O1)CCC(=O)N
    1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c
    1)C1CC1    		 5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-one
    47262
    XLV
    CHEMBL4760618
    ZINC000000164496    		 1 C5 H8 N2 O InChI=1S/C5H8N2O/c1-3-4(2
    )7-8-5(3)6/h6H2,1-2H3;
    PYNDWPFZDQONDV-UHFFFAOYSA-N    		 Cc1c(noc1N)C; Cc1noc(N)c1C; n1oc(N)c(C)c
    1C    		 3,4-dimethyl-1,2-oxazol-5-amine
    47263
    XLW
    CHEMBL5419392    		 4 C16 H13 F N4 O InChI=1S/C16H13FN4O/c17-1
    2-4-3-11(15(22)8-12)9-20-
    16-13(2-1-6-19-16)14-5-7-
    18-10-21-14/h1-8,10,22H,9
    H2,(H,19,20);
    GEXFOIODJDMVND-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccncn3; Fc1ccc(C
    Nc2ncccc2c2ccncn2)c(O)c1; c1cc(c(nc1)NCc
    2ccc(cc2O)F)c3ccncn3    		 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
    47264
    XLX
    ZINC000098209610    		 2 C11 H18 N2 O6 InChI=1S/C11H18N2O6/c14-8
    (2-1-3-10(16)17)12-6-7-13
    -9(15)4-5-11(18)19/h1-7H2
    ,(H,12,14)(H,13,15)(H,16,
    17)(H,18,19);
    JUHMDCQKNGDTCV-UHFFFAOYSA-N    		 C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O; OC(=O
    )CCCC(=O)NCCNC(=O)CCC(O)=O; O=C(NCCNC(=O
    )CCC(=O)O)CCCC(=O)O    		 4,4'-(ethylenediimino)bis[4-oxobutyrate];
    1,2-bis(maleimido)ethane, hydrolyzed open form
    47265
    XLY    		 1 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7-6
    -11-9-5-3-2-4-8(9)10(13)1
    2-7/h2-5,7,11H,6H2,1H3,(H
    ,12,13);
    XOMCUECONFZUOE-UHFFFAOYSA-N    		 CC1CNc2ccccc2C(=O)N1; N2C(c1ccccc1NCC2C)
    =O; C[CH]1CNc2ccccc2C(=O)N1; C[C@H]1CNc2
    ccccc2C(=O)N1    		 (3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one
    47266
    XLZ    		 1 C24 H26 Cl N5 O4 S InChI=1S/C24H26ClN5O4S/c1
    -14(30-12-17(28-29-30)5-4
    -10-26)18-6-3-7-19-21(23(
    24(31)32)27-22(18)19)15-8
    -9-16(20(25)11-15)13-35(2
    ,33)34/h3,6-9,11-12,14,27
    H,4-5,10,13,26H2,1-2H3,(H
    ,31,32)/t14-/m0/s1;
    KDTZTJQZIZYAAU-AWEZNQCLSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)C
    S(=O)(=O)C)C(=O)O)n4cc(nn4)CCCN; C[C@H](
    n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4
    ccc(C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[
    nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)
    n4cc(nn4)CCCN; C[CH](n1cc(CCCN)nn1)c2ccc
    c3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c
    (Cl)c4    		 7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47267
    XM0
    CHEMBL1188176
    ZINC000001680937    		 3 C9 H11 N InChI=1S/C9H11N/c10-9-5-7
    -3-1-2-4-8(7)6-9/h1-4,9H,
    5-6,10H2;
    LMHHFZAXSANGGM-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)N; NC1Cc2ccccc2C1 INDAN-2-AMINE
    47268
    XM1
    CHEMBL1236822
    ZINC000058649914    		 2 C20 H23 Cl N6 O InChI=1S/C20H23ClN6O/c21-
    16-3-1-14(2-4-16)11-15(12
    -22)20(28)27-9-7-26(8-10-
    27)19-17-5-6-23-18(17)24-
    13-25-19/h1-6,13,15H,7-12
    ,22H2,(H,23,24,25)/t15-/m
    0/s1;
    IYQSFRNHWXBIKV-HNNXBMFYSA-N    		 O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)
    cc4)CN; c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(C
    C2)c3c4cc[nH]c4ncn3)Cl; NC[C@H](Cc1ccc(C
    l)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34; c
    1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c
    4ncn3)Cl; NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CC
    N(CC2)c3ncnc4[nH]ccc34    		 (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
    47269
    XM2    		 1 C32 H44 N4 O7 InChI=1S/C32H44N4O7/c1-21
    (43-32(2,3)4)27(36-31(41)
    42-20-23-13-9-6-10-14-23)
    30(40)35-26(17-22-11-7-5-
    8-12-22)29(39)34-25(19-37
    )18-24-15-16-33-28(24)38/
    h5-14,21,24-27,37H,15-20H
    2,1-4H3,(H,33,38)(H,34,39
    )(H,35,40)(H,36,41)/t21-,
    24+,25+,26+,27+/m1/s1;
    QJOPPFBQFHKESK-FFXRMZKPSA-N    		 c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)
    =O)CO)=O)Cc3ccccc3)C(C)OC(C)(C)C)=O; C[C
    H](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)
    N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC
    3=O; CC(C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2C
    CNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C; C[
    C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)
    N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccc
    cc3)OC(C)(C)C; C[C@@H](OC(C)(C)C)[C@H](N
    C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C
    (=O)N[C@H](CO)C[C@@H]3CCNC3=O    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
    47270
    XM4
    ZINC000000128986    		 1 C9 H10 Cl N O InChI=1S/C9H10ClNO/c1-6-5
    -8(10)3-4-9(6)11-7(2)12/h
    3-5H,1-2H3,(H,11,12);
    WMHHXYOPEQARIN-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)C)Cl; CC(=O)Nc1ccc(Cl)cc
    1C; N(c1ccc(cc1C)Cl)C(C)=O    		 N-(4-chloro-2-methylphenyl)acetamide
    47271
    XM5
    CHEMBL492762
    DB08744
    ZINC000000900156    		 6 C12 H11 N O4 InChI=1S/C12H11NO4/c1-13-
    10(14)5-9(15-2)7-3-4-8-12
    (11(7)13)17-6-16-8/h3-5H,
    6H2,1-2H3;
    DPXXJCMMMXZVSW-UHFFFAOYSA-N    		 O=C1C=C(OC)c3c(N1C)c2OCOc2cc3; COC1=CC(=
    O)N(C)c2c3OCOc3ccc12; CN1c2c(ccc3c2OCO3)
    C(=CC1=O)OC    		 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    47272
    XM6
    CHEMBL5415724    		 3 C17 H14 F N3 O InChI=1S/C17H14FN3O/c18-1
    3-7-6-12(16(22)10-13)11-2
    1-17-14(4-3-9-20-17)15-5-
    1-2-8-19-15/h1-10,22H,11H
    2,(H,20,21);
    FIQJLLWADQSRDK-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccccn3; c1ccnc(c
    1)c2cccnc2NCc3ccc(cc3O)F; Fc1ccc(CNc2ncc
    cc2c2ccccn2)c(O)c1    		 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
    47273
    XM7    		 3 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-24(19,20)22-2-5-7(17)8(
    18)11(23-5)16-4-15-6-9(12
    )13-3-14-10(6)16/h3-5,7-8
    ,11,17-18H,2H2,1H3,(H,19,
    20)(H2,12,13,14)/t5-,7-,8
    -,11-/m1/s1;
    OYQVPLDFZZKUTQ-IOSLPCCCSA-N    		 CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23; c1nc3c(c(n1)N)ncn3C2C(C
    (C(O2)COP(OC)(O)=O)O)O; COP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)O; COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc
    3N)O)O; CO[P](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine
    47274
    XM8    		 2 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-14-18-8-6-17(13-29
    )7-9-18)21-4-3-5-22-24(26
    (27(31)32)30-25(21)22)19-
    10-11-20(23(28)12-19)15-3
    6(2,33)34/h3-12,16,30H,13
    -15,29H2,1-2H3,(H,31,32)/
    t16-/m0/s1;
    JCXDRPGSXCBCFR-INIZCTEOSA-N    		 C[C@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O
    )=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C[C@@
    H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)
    (=O)C)C(=O)O)OCc4ccc(cc4)CN; CC(c1cccc2c
    1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)
    O)OCc4ccc(cc4)CN; C[CH](OCc1ccc(CN)cc1)c
    2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)
    =O)c(Cl)c4    		 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47275
    XMA
    ZINC000006199166    		 1 C27 H29 Cl N4 O5 S InChI=1S/C27H29ClN4O5S/c1
    -36-19-27-18-31(38(34,35)
    24-5-3-20-14-22(28)4-2-21
    (20)15-24)16-25(33)32(27)
    17-26(37-27)8-12-30(13-9-
    26)23-6-10-29-11-7-23/h2-
    7,10-11,14-15H,8-9,12-13,
    16-19H2,1H3/t27-/m0/s1;
    OCCGRNQFQCNISA-MHZLTWQESA-N    		 COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)
    O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5; COC[C@
    @]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccnc
    c4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl; COC[C@@]
    12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S]
    (=O)(=O)c5ccc6cc(Cl)ccc6c5; Clc2ccc1cc(c
    cc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)
    CCN(c5ccncc5)CC6; COCC12CN(CC(=O)N1CC3(O
    2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc
    6c5)Cl    		 (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
    47276
    XMB
    ZINC000003995145    		 1 C28 H34 Cl N5 O5 S2 InChI=1S/C28H34ClN5O5S2/c
    29-24-3-1-23-18-26(4-2-22
    (23)17-24)41(38,39)32-20-
    27(28(35)34-13-15-40(36,3
    7)16-14-34)31-19-21-7-11-
    33(12-8-21)25-5-9-30-10-6
    -25/h1-6,9-10,17-18,21,27
    ,31-32H,7-8,11-16,19-20H2
    /t27-/m0/s1;
    PCKATVPAEVWNGE-MHZLTWQESA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC[C@@H](C(
    =O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5
    ; Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[CH](NC
    C3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)C
    C5; O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1)
    CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5; C
    lc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3
    CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
    ; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NCC(C(=O)
    N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5    		 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE
    47277
    XMC
    ZINC000029043452    		 1 C30 H34 Cl N5 O5 S InChI=1S/C30H34ClN5O5S/c3
    1-25-3-1-24-18-27(4-2-23(
    24)17-25)42(39,40)35-20-2
    8(30(38)34-13-15-41-16-14
    -34)36(29(37)21-35)19-22-
    7-11-33(12-8-22)26-5-9-32
    -10-6-26/h1-6,9-10,17-18,
    22,28H,7-8,11-16,19-21H2/
    t28-/m1/s1;
    CJERKHNRUGRCIY-MUUNZHRXSA-N    		 Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N
    (CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOC
    C6; Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH]
    (N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CC
    OCC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3
    C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(
    =O)N6CCOCC6; O=C(N1CCOCC1)C4N(C(=O)CN(S(
    =O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5cc
    ncc5)CC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N
    3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N
    6CCOCC6    		 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE
    47278
    XMD
    ZINC000003981151    		 1 C28 H31 Cl N4 O5 S InChI=1S/C28H31ClN4O5S/c1
    -2-38-28(35)26-18-32(39(3
    6,37)25-6-4-21-15-23(29)5
    -3-22(21)16-25)19-27(34)3
    3(26)17-20-9-13-31(14-10-
    20)24-7-11-30-12-8-24/h3-
    8,11-12,15-16,20,26H,2,9-
    10,13-14,17-19H2,1H3/t26-
    /m1/s1;
    BVVKZWAFUVRXPJ-AREMUKBSSA-N    		 CCOC(=O)C1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3
    )S(=O)(=O)c4ccc5cc(ccc5c4)Cl; CCOC(=O)[C
    H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O
    )(=O)c4ccc5cc(Cl)ccc5c4; CCOC(=O)[C@H]1C
    [N@](CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=
    O)c4ccc5cc(ccc5c4)Cl; Clc2ccc1cc(ccc1c2)
    S(=O)(=O)N3CC(C(=O)OCC)N(C(=O)C3)CC5CCN(
    c4ccncc4)CC5; CCOC(=O)[C@H]1CN(CC(=O)N1C
    C2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(C
    l)ccc5c4    		 (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
    47279
    XME
    ZINC000029037028    		 1 C26 H28 Cl N5 O4 S InChI=1S/C26H28ClN5O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)37(35,36)32-14-1
    3-31(25(33)17-32)19-26(18
    -29-34)7-11-30(12-8-26)23
    -5-9-28-10-6-23/h1-6,9-10
    ,15-16,18,34H,7-8,11-14,1
    7,19H2/b29-18+;
    UELXXBOTHARRQL-RDRPBHBLSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(
    =O)C3)CC4(CCN(CC4)c5ccncc5)C=NO; Clc2ccc
    1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(\C
    =N\O)CCN(c4ccncc4)CC5; O/N=C/C1(CCN(CC1)
    c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5c
    c(Cl)ccc5c4; ON=CC1(CCN(CC1)c2ccncc2)CN3
    CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4;
    c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O
    )C3)CC4(CCN(CC4)c5ccncc5)C=NO    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    47280
    XMF
    ZINC000029042560    		 1 C26 H29 Cl N4 O4 S InChI=1S/C26H29ClN4O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)36(34,35)31-14-1
    3-30(25(33)17-31)18-26(19
    -32)7-11-29(12-8-26)23-5-
    9-28-10-6-23/h1-6,9-10,15
    -16,32H,7-8,11-14,17-19H2;
    ZRGAURKJCJQBQS-UHFFFAOYSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CCN(C
    (=O)C3)CC4(CCN(CC4)c5ccncc5)CO; Clc2ccc1
    cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(CCN
    (c4ccncc4)CC5)CO; c1cc(cc2c1cc(cc2)Cl)S(
    =O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc
    5)CO; OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O
    )[S](=O)(=O)c4ccc5cc(Cl)ccc5c4    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    47281
    XMG
    ZINC000029049030    		 1 C26 H29 Cl N4 O4 S InChI=1S/C26H29ClN4O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)36(34,35)31-14-1
    3-30(25(18-31)26(32)33)17
    -19-7-11-29(12-8-19)23-5-
    9-28-10-6-23/h1-6,9-10,15
    -16,19,25H,7-8,11-14,17-1
    8H2,(H,32,33)/t25-/m0/s1;
    QLUPDKQDBWRPGQ-VWLOTQADSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CC[N@
    ]([C@@H](C3)C(=O)O)CC4CCN(CC4)c5ccncc5;
    c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)
    C(=O)O)CC4CCN(CC4)c5ccncc5; OC(=O)[CH]1C
    N(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4c
    cc5cc(Cl)ccc5c4; OC(=O)[C@@H]1CN(CCN1CC2
    CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)
    ccc5c4; Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(
    C(=O)O)N(CC4CCN(c3ccncc3)CC4)CC5    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID
    47282
    XMH
    ZINC000029042863    		 1 C28 H33 Cl N4 O4 S InChI=1S/C28H33ClN4O4S/c1
    -2-37-28(34)27-20-33(38(3
    5,36)26-6-4-22-17-24(29)5
    -3-23(22)18-26)16-15-32(2
    7)19-21-9-13-31(14-10-21)
    25-7-11-30-12-8-25/h3-8,1
    1-12,17-18,21,27H,2,9-10,
    13-16,19-20H2,1H3/t27-/m1
    /s1;
    KTOZABIXRDAUJO-HHHXNRCGSA-N    		 CCOC(=O)[C@H]1C[N@](CC[N@@]1CC2CCN(CC2)c
    3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl; Clc
    2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)OCC)N(
    CC4CCN(c3ccncc3)CC4)CC5; CCOC(=O)[CH]1CN
    (CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4cc
    c5cc(Cl)ccc5c4; CCOC(=O)C1CN(CCN1CC2CCN(
    CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
    ; CCOC(=O)[C@H]1CN(CCN1CC2CCN(CC2)c3ccnc
    c3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
    47283
    XMI
    ZINC000000592853    		 1 C25 H27 Cl N4 O3 S InChI=1S/C25H27ClN4O3S/c2
    6-22-3-1-21-16-24(4-2-20(
    21)15-22)34(32,33)30-14-1
    3-29(25(31)18-30)17-19-7-
    11-28(12-8-19)23-5-9-27-1
    0-6-23/h1-6,9-10,15-16,19
    H,7-8,11-14,17-18H2;
    BKWIJYNQPXKNMH-UHFFFAOYSA-N    		 Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3
    )CC5CCN(c4ccncc4)CC5; c1cc(cc2c1cc(cc2)C
    l)S(=O)(=O)N3CCN(C(=O)C3)CC4CCN(CC4)c5cc
    ncc5; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3
    CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5; Clc1ccc
    2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c
    5ccncc5)C(=O)C3    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    47284
    XMJ
    DB08745
    ZINC000003581119    		 1 C23 H27 Cl N4 O3 S InChI=1S/C23H27ClN4O3S/c2
    4-21-3-1-19(2-4-21)9-16-3
    2(30,31)28-15-14-27(23(29
    )18-28)17-20-7-12-26(13-8
    -20)22-5-10-25-11-6-22/h1
    -6,9-11,16,20H,7-8,12-15,
    17-18H2/b16-9+;
    QLHUDNKWOSQSMK-CXUHLZMHSA-N    		 c1cc(ccc1C=CS(=O)(=O)N2CCN(C(=O)C2)CC3CC
    N(CC3)c4ccncc4)Cl; c1cc(ccc1\C=C\S(=O)(=
    O)[N@]2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)C
    l; Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC3CC
    N(CC3)c4ccncc4)C(=O)C2; Clc1ccc(cc1)\C=C
    \S(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)
    CC4; Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(C
    C3CCN(CC3)c4ccncc4)C(=O)C2    		 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    47285
    XMK
    DB08746
    ZINC000058660877    		 1 C23 H29 Cl N4 O2 S InChI=1S/C23H29ClN4O2S/c2
    4-22-3-1-20(2-4-22)9-18-3
    1(29,30)28-16-14-26(15-17
    -28)19-21-7-12-27(13-8-21
    )23-5-10-25-11-6-23/h1-6,
    9-11,18,21H,7-8,12-17,19H
    2/b18-9+;
    ZOSSOFIFNGGDKG-GIJQJNRQSA-N    		 c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC
    3)c4ccncc4)Cl; Clc1ccc(cc1)\C=C\[S](=O)(
    =O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4; Clc1cc
    c(cc1)\C=C\S(=O)(=O)N4CCN(CC3CCN(c2ccncc
    2)CC3)CC4; Clc1ccc(cc1)C=C[S](=O)(=O)N2C
    CN(CC2)CC3CCN(CC3)c4ccncc4; c1cc(ccc1\C=
    C\S(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
    )Cl    		 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
    47286
    XML
    CHEMBL5426757    		 3 C15 H13 F N4 O InChI=1S/C15H13FN4O/c16-1
    1-4-3-10(14(21)6-11)7-19-
    15-12(2-1-5-18-15)13-8-17
    -9-20-13/h1-6,8-9,21H,7H2
    ,(H,17,20)(H,18,19);
    GOBKDOPCDPTXFF-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3; Oc
    1cc(F)ccc1CNc2ncccc2c3c[nH]cn3; Fc1ccc(C
    Nc2ncccc2c2c[NH]cn2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
    47287
    XMM
    DB04806
    ZINC000012153280    		 34 C14 H15 Br Cl N O6 InChI=1S/C14H15BrClNO6/c1
    5-5-1-2-6-9(10(5)16)7(3-1
    7-6)22-14-13(21)12(20)11(
    19)8(4-18)23-14/h1-3,8,11
    -14,17-21H,4H2/t8-,11-,12
    +,13+,14+/m1/s1;
    OPIFSICVWOWJMJ-HAAGFXOZSA-N    		 OC[CH]1O[CH](Oc2c[nH]c3ccc(Br)c(Cl)c23)[
    CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2c
    [nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)
    [C@@H]1O; c1cc(c(c2c1[nH]cc2O[C@@H]3[C@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br;
    Brc3ccc2c(c(OC1OC(C(O)C(O)C1O)CO)cn2)c3C
    l; c1cc(c(c2c1[nH]cc2OC3C(C(C(C(O3)CO)O)
    O)O)Cl)Br    		 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside;
    (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL;
    (5-BROMO-4-CHLORO-3-INDOLYL)-Alpha-D-MANNOSE;
    5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannoside;
    5-bromo-4-chloro-1H-indol-3-yl D-mannoside;
    5-bromo-4-chloro-1H-indol-3-yl mannoside
    47288
    XMN    		 1 C22 H24 F N3 O4 InChI=1S/C22H24FN3O4/c1-1
    1(2)14-4-3-5-15-18(20(22(
    29)30)26-19(14)15)12-6-7-
    13(16(23)8-12)9-25-21(28)
    17(24)10-27/h3-8,11,17,26
    -27H,9-10,24H2,1-2H3,(H,2
    5,28)(H,29,30)/t17-/m0/s1;
    BNXITUVWUNJYBN-KRWDZBQOSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=
    O)[C@H](CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c
    (C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c
    3; CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CN
    C(=O)C(CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c(
    C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3    		 3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    47289
    XMO
    CHEMBL4650320
    DB15661    		 15 C13 H19 N3 O7 InChI=1S/C13H19N3O7/c1-6(
    2)12(19)22-5-7-9(17)10(18
    )11(23-7)16-4-3-8(15-21)1
    4-13(16)20/h3-4,6-7,9-11,
    17-18,21H,5H2,1-2H3,(H,14
    ,15,20)/t7-,9-,10-,11-/m1
    /s1;
    HTNPEHXGEKVIHG-QCNRFFRDSA-N    		 CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1
    O; CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)
    NO)O)O; CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)N2C=CC(=NC2=O)NO)O)O; CC(C)C(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=
    O)NO; CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)N2C=CC(=NC2=O)NO    		 N-hydroxy-5'-O-(2-methylpropanoyl)cytidine;
    Molnupiravir
    47290
    XMP    		 67 C10 H14 N4 O9 P InChI=1S/C10H13N4O9P/c15-
    5-3(1-22-24(19,20)21)23-9
    (6(5)16)14-2-11-4-7(14)12
    -10(18)13-8(4)17/h2-3,5-6
    ,9,15-16H,1H2,(H2,19,20,2
    1)(H2,12,13,17,18)/p+1/t3
    -,5-,6-,9-/m1/s1;
    DCTLYFZHFGENCW-UUOKFMHZSA-O    		 c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O[C@H]1[C
    @@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[
    nH+]c3C(=O)NC(=O)Nc23; c1[nH+]c2c(n1C3C(
    C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O=C3
    Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(
    =O)N3; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23    		 XANTHOSINE-5'-MONOPHOSPHATE;
    5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
    47291
    XMQ
    CHEMBL3357691
    ZINC000199944870    		 1 C20 H29 Cl2 N5 O2 S InChI=1S/C20H29Cl2N5O2S/c
    1-14-19(15(2)26(4)23-14)2
    4-30(28,29)20-17(21)12-16
    (13-18(20)22)6-5-7-27-10-
    8-25(3)9-11-27/h12-13,24H
    ,5-11H2,1-4H3;
    REQUPDWBGITKAD-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)
    CCCN3CCN(C)CC3; Cc1c(c(n(n1)C)C)NS(=O)(=
    O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl; CN1CCN
    (CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)
    nn(C)c3C)CC1    		 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
    47292
    XMR
    CHEMBL5433593    		 4 C15 H12 F N3 O2 InChI=1S/C15H12FN3O2/c16-
    11-4-3-10(14(20)6-11)7-18
    -15-12(2-1-5-17-15)13-8-2
    1-9-19-13/h1-6,8-9,20H,7H
    2,(H,17,18);
    AIPASLMZJHFYBT-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3cocn3; Fc1cc
    c(CNc2ncccc2c2cocn2)c(O)c1; Oc1cc(F)ccc1
    CNc2ncccc2c3cocn3    		 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
    47293
    XMS
    CHEMBL4436743
    ZINC000584905741    		 1 C16 H14 Cl N3 O2 InChI=1S/C16H14ClN3O2/c1-
    20-15-7-4-11(8-14(15)18-1
    9-20)13(9-16(21)22)10-2-5
    -12(17)6-3-10/h2-8,13H,9H
    2,1H3,(H,21,22)/t13-/m0/s
    1;
    LCHKWRPFWJXZAW-ZDUSSCGKSA-N    		 Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl;
    Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)
    cc3; Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3cc
    c(cc3)Cl; Cn1nnc2cc(ccc12)[CH](CC(O)=O)c
    3ccc(Cl)cc3    		 (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
    47294
    XMU    		 2 C29 H31 N5 O4 InChI=1S/C29H31N5O4/c1-18
    (32-28(35)20-7-5-19(15-30
    )6-8-20)23-3-2-4-24-25(27
    (29(36)37)33-26(23)24)21-
    9-10-22(31-16-21)17-34-11
    -13-38-14-12-34/h2-10,16,
    18,33H,11-15,17,30H2,1H3,
    (H,32,35)(H,36,37)/t18-/m
    0/s1;
    FAKCBGHGOXLISH-SFHVURJKSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)
    C(=O)O)NC(=O)c5ccc(cc5)CN; C[CH](NC(=O)c
    1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(CN5CCOCC5)nc4; C[C@H](NC(=O)c1ccc(CN)c
    c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOC
    C5)nc4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(n
    c3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN    		 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    47295
    XMV
    CHEMBL5209874    		 1 C27 H28 F3 N5 O2 InChI=1S/C27H28F3N5O2/c1-
    2-3-5-23-17-35(22-6-4-7-2
    5(12-22)37-27(28,29)30)26
    (36)18-33(23)16-24-14-32-
    19-34(24)15-21-10-8-20(13
    -31)9-11-21/h4,6-12,14,19
    ,23H,2-3,5,15-18H2,1H3/t2
    3-/m0/s1;
    VSMQDFPGHHELTG-QHCPKHFHSA-N    		 CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C
    #N)c4cccc(OC(F)(F)F)c4; C1N(C(CCCC)CN(C1
    =O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc
    4)C#N; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c
    cc(cc3)C#N)c4cccc(OC(F)(F)F)c4; CCCCC1CN
    (C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c
    4)OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cnc
    n2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F    		 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
    47296
    XMW
    CHEMBL547770
    ZINC000004061307    		 4 C16 H10 N4 O2 S2 InChI=1S/C16H10N4O2S2/c1-
    2-4-17-9(3-1)11-7-23-15(1
    9-11)20-16-18-10-5-12-13(
    22-8-21-12)6-14(10)24-16/
    h1-7H,8H2,(H,18,19,20);
    SHGZXMJKDIJLNC-UHFFFAOYSA-N    		 c1ccnc(c1)c2csc(n2)Nc3nc4cc5c(cc4s3)OCO5
    ; C1Oc2cc3sc(Nc4scc(n4)c5ccccn5)nc3cc2O1
    ; s1c2cc3OCOc3cc2nc1Nc1nc(cs1)c1ccccn1    		 N-[(4M)-4-(pyridin-2-yl)-1,3-thiazol-2-yl]-2H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
    47297
    XMX
    CHEMBL5423957    		 3 C15 H12 F N3 O2 InChI=1S/C15H12FN3O2/c16-
    11-4-3-10(14(20)8-11)9-18
    -15-12(2-1-6-17-15)13-5-7
    -21-19-13/h1-8,20H,9H2,(H
    ,17,18);
    MUOYRIADGONWOZ-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccon3; Oc1cc
    (F)ccc1CNc2ncccc2c3ccon3; Fc1ccc(CNc2ncc
    cc2c2ccon2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    47298
    XMY
    CHEMBL5182445    		 2 C26 H28 Br F3 N4 O2 InChI=1S/C26H28BrF3N4O2/c
    1-2-3-5-22-16-34(21-6-4-7
    -24(12-21)36-26(28,29)30)
    25(35)17-32(22)15-23-13-3
    1-18-33(23)14-19-8-10-20(
    27)11-9-19/h4,6-13,18,22H
    ,2-3,5,14-17H2,1H3/t22-/m
    0/s1;
    GQAHQWQDBPUSHR-QFIPXVFZSA-N    		 CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c
    4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c
    4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(c
    c3)Br)c4cccc(c4)OC(F)(F)F; CCCC[C@H]1CN(
    C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(
    F)(F)F)c4; C2C(=O)N(c1cccc(c1)OC(F)(F)F)
    CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    47299
    XMZ    		 1 C20 H22 N2 O3 InChI=1S/C20H22N2O3/c1-5-
    25-15-10-21-9-12(4)16(15)
    17-14-8-6-7-13(11(2)3)18(
    14)22-19(17)20(23)24/h6-1
    1,22H,5H2,1-4H3,(H,23,24);
    DOUTYJZPRYELQE-UHFFFAOYSA-N    		 CCOc1cncc(c1c2c3cccc(c3[nH]c2C(=O)O)C(C)
    C)C; CCOc1cncc(C)c1c2c([nH]c3c(cccc23)C(
    C)C)C(O)=O    		 3-(3-ethoxy-5-methyl-pyridin-4-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    47300
    XN0
    ZINC000238770077    		 1 C29 H32 O12 InChI=1S/C29H32O12/c1-11-
    24(34)29(3,37)25(38-4)27(
    40-11)41-16-10-28(2,36)20
    (26(35)39-5)13-9-14-19(23
    (33)18(13)16)22(32)17-12(
    21(14)31)7-6-8-15(17)30/h
    6-9,11,16,20,24-25,27,30,
    33-34,36-37H,10H2,1-5H3/t
    11-,16-,20-,24-,25-,27-,2
    8-,29+/m0/s1;
    XDICDWFRDRDUMQ-GUXZDVRLSA-N    		 C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@
    H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5cccc
    (c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CC1C
    (C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5cc
    cc(c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CO
    [C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)
    O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C
    (=O)c5cccc(O)c5C(=O)c4c(O)c23; CO[CH]1[C
    H](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)
    (O)[CH](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=
    O)c4c(O)c23    		 3',4'-demethoxy-nogalose-nogalamycinone;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate;
    methyl 4-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
    47301
    XN1
    ZINC000024532059    		 2 C37 H49 N5 O4 InChI=1S/C37H49N5O4/c1-25
    (27-12-6-5-7-13-27)31(35(
    45)39-34-30-15-9-8-14-28(
    30)19-33(34)44)20-29(43)2
    3-42-18-17-41(22-26-11-10
    -16-38-21-26)24-32(42)36(
    46)40-37(2,3)4/h5-16,21,2
    5,29,31-34,43-44H,17-20,2
    2-24H2,1-4H3,(H,39,45)(H,
    40,46)/t25-,29+,31+,32+,3
    3-,34+/m1/s1;
    AITMPVIQUIXEST-FGUNTGOFSA-N    		 C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(
    C)(C)C)Cc2cccnc2)C(=O)N[CH]3[CH](O)Cc4cc
    ccc34)c5ccccc5; C[C@@H]([C@H](C[C@H](O)C
    N1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C(
    =O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5;
    C[C@H](c1ccccc1)[C@H](C[C@@H](C[N@@]2CC[
    N@](C[C@H]2C(=O)NC(C)(C)C)Cc3cccnc3)O)C(
    =O)N[C@H]4c5ccccc5C[C@H]4O; O=C(NC2c1ccc
    cc1CC2O)C(C(c3ccccc3)C)CC(O)CN5C(C(=O)NC
    (C)(C)C)CN(Cc4cnccc4)CC5; CC(c1ccccc1)C(
    CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3cccnc3)O)
    C(=O)NC4c5ccccc5CC4O    		 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE;
    ANALOGUE OF INDINAVIR
    47302
    XN2
    ZINC000024532071    		 2 C39 H50 N4 O6 InChI=1S/C39H50N4O6/c1-25
    (27-10-6-5-7-11-27)31(37(
    46)40-36-30-13-9-8-12-28(
    30)19-33(36)45)20-29(44)2
    2-43-17-16-42(23-32(43)38
    (47)41-39(2,3)4)21-26-14-
    15-34-35(18-26)49-24-48-3
    4/h5-15,18,25,29,31-33,36
    ,44-45H,16-17,19-24H2,1-4
    H3,(H,40,46)(H,41,47)/t25
    -,29+,31+,32+,33-,36+/m1/
    s1;
    MJIRDPUZGGHJMX-OIVSQUILSA-N    		 C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(
    C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)
    Cc5ccccc45)c6ccccc6; O=C(NC2c1ccccc1CC2O
    )C(C(c3ccccc3)C)CC(O)CN4C(C(=O)NC(C)(C)C
    )CN(CC4)Cc5ccc6OCOc6c5; C[C@@H]([C@H](C[
    C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2c
    cc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc
    45)c6ccccc6; C[C@H](c1ccccc1)[C@H](C[C@@
    H](C[N@@]2CC[N@](C[C@H]2C(=O)NC(C)(C)C)C
    c3ccc4c(c3)OCO4)O)C(=O)N[C@H]5c6ccccc6C[
    C@H]5O; CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)
    NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)NC5c6c
    cccc6CC5O    		 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE;
    ANALOGUE OF INDINAVIR DRUG
    47303
    XN3
    ZINC000024531979    		 2 C38 H48 N4 O6 InChI=1S/C38H48N4O6/c1-38
    (2,3)40-37(46)31-23-41(21
    -26-13-14-33-34(18-26)48-
    24-47-33)15-16-42(31)22-2
    9(43)19-28(17-25-9-5-4-6-
    10-25)36(45)39-35-30-12-8
    -7-11-27(30)20-32(35)44/h
    4-14,18,28-29,31-32,35,43
    -44H,15-17,19-24H2,1-3H3,
    (H,39,45)(H,40,46)/t28-,2
    9+,31+,32-,35+/m1/s1;
    BJZTWVIYUGVEFV-OQOOGSQVSA-N    		 O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4
    C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5;
    CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C
    (=O)NC3c4ccccc4CC3O)O)Cc5ccc6c(c5)OCO6;
    CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H
    ](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4
    C[C@H]3O)O)Cc5ccc6c(c5)OCO6; CC(C)(C)NC(
    =O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C
    (=O)N[CH]3[CH](O)Cc4ccccc34)Cc5ccc6OCOc6
    c5; CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](
    O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O
    )Cc4ccccc34)Cc5ccc6OCOc6c5    		 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
    ANALOGUE OF INDINAVIR DRUG
    47304
    XN4
    CHEMBL5171383    		 1 C26 H28 Cl F3 N4 O2 InChI=1S/C26H28ClF3N4O2/c
    1-2-3-5-22-16-34(21-6-4-7
    -24(12-21)36-26(28,29)30)
    25(35)17-32(22)15-23-13-3
    1-18-33(23)14-19-8-10-20(
    27)11-9-19/h4,6-13,18,22H
    ,2-3,5,14-17H2,1H3/t22-/m
    0/s1;
    POBHWQSJZMJUAH-QFIPXVFZSA-N    		 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)c
    c3)c4cccc(OC(F)(F)F)c4; CCCCC1CN(C(=O)CN
    1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F
    )F; CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C
    l)cc3)c4cccc(OC(F)(F)F)c4; c4cc(N1CC(CCC
    C)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4)
    OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2
    Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F    		 (5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    47305
    XN5
    CHEMBL5400834    		 4 C15 H12 F N3 O S InChI=1S/C15H12FN3OS/c16-
    11-4-3-10(14(20)8-11)9-18
    -15-12(2-1-6-17-15)13-5-7
    -21-19-13/h1-8,20H,9H2,(H
    ,17,18);
    VHMHZWAZTGHNTQ-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccsn3; c1cc(c(nc
    1)NCc2ccc(cc2O)F)c3ccsn3; Fc1ccc(CNc2ncc
    cc2c2ccsn2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    47306
    XN6    		 1 C20 H21 F N4 O2 InChI=1S/C20H21FN4O2/c1-1
    0(2)13-4-3-5-14-16(18(19(
    26)27)25-17(13)14)11-6-7-
    12(15(21)8-11)9-24-20(22)
    23/h3-8,10,25H,9H2,1-2H3,
    (H,26,27)(H4,22,23,24);
    SRELBQAISIRQJL-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N
    )=N)c(F)c3; [H]/N=C(\N)/NCc1ccc(cc1F)c2c
    3cccc(c3[nH]c2C(=O)O)C(C)C; CC(C)c1cccc2
    c1[nH]c(c2c3ccc(c(c3)F)CNC(=N)N)C(=O)O    		 3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    47307
    XN7    		 2 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c9-3-1
    -7-5-6(11)8-2-4-10/h7,9-1
    0H,1-5H2,(H,8,11);
    IXMVWXRQTPARRA-UHFFFAOYSA-N    		 OCCNCC(=O)NCCO; C(CO)NCC(=O)NCCO; C(CNCC
    (NCCO)=O)O    		 N,N~2~-bis(2-hydroxyethyl)glycinamide
    47308
    XN8    		 1 C29 H32 O13 InChI=1S/C29H32O13/c1-10-
    24(35)29(3,38)25(39-4)27(
    41-10)42-15-9-28(2,37)20(
    26(36)40-5)11-8-12-17(22(
    33)16(11)15)23(34)19-14(3
    1)7-6-13(30)18(19)21(12)3
    2/h6-8,10,15,20,24-25,27,
    30-31,33,35,37-38H,9H2,1-
    5H3/t10-,15-,20-,24-,25-,
    27-,28-,29+/m0/s1;
    JMZPXXMAMHNKHM-WOAFMFBISA-N    		 CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)
    c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)
    O)O; C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1
    )O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c
    5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O
    )O; CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)
    O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c
    5c(O)ccc(O)c5C(=O)c4c(O)c23; CO[C@H]1[C@
    @H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2
    C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c(O
    )ccc(O)c5C(=O)c4c(O)c23    		 3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
    47309
    XN9
    CHEMBL5399818    		 4 C14 H12 F N5 O InChI=1S/C14H12FN5O/c15-1
    0-4-3-9(12(21)6-10)7-17-1
    3-11(2-1-5-16-13)14-18-8-
    19-20-14/h1-6,8,21H,7H2,(
    H,16,17)(H,18,19,20);
    QRRUXNVQGIXBIR-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3; Fc
    1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1; Oc1cc(
    F)ccc1CNc2ncccc2c3[nH]cnn3    		 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    47310
    XNA
    CHEMBL2017209
    ZINC000084633292    		 2 C21 H26 N8 InChI=1S/C21H26N8/c1-14-4
    -2-3-5-16(14)26-20-17-18(
    19(25-13-24-17)23-12-15-6
    -7-15)27-21(28-20)29-10-8
    -22-9-11-29/h2-5,13,15,22
    H,6-12H2,1H3,(H,23,24,25)
    (H,26,27,28);
    YOLJYZUKAHEMMW-UHFFFAOYSA-N    		 n3c(Nc1ccccc1C)c5ncnc(NCC2CC2)c5nc3N4CCN
    CC4; Cc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)
    N5CCNCC5; Cc1ccccc1Nc2c3c(c(ncn3)NCC4CC4
    )nc(n2)N5CCNCC5    		 N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
    47311
    XNB
    CHEMBL2017214
    ZINC000072316202    		 2 C21 H26 N8 S InChI=1S/C21H26N8S/c1-30-
    16-5-3-2-4-15(16)26-20-17
    -18(19(25-13-24-17)23-12-
    14-6-7-14)27-21(28-20)29-
    10-8-22-9-11-29/h2-5,13-1
    4,22H,6-12H2,1H3,(H,23,24
    ,25)(H,26,27,28);
    HFLMLZKGLUEWBU-UHFFFAOYSA-N    		 CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC
    NCC5; n3c(Nc1ccccc1SC)c5ncnc(NCC2CC2)c5n
    c3N4CCNCC4; CSc1ccccc1Nc2c3c(c(ncn3)NCC4
    CC4)nc(n2)N5CCNCC5    		 N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
    47312
    XNC
    CHEMBL499826
    ZINC000044307926    		 2 C34 H32 F N3 O5 S InChI=1S/C34H32FN3O5S/c1-
    21-9-7-12-26(36-21)33(40)
    38-28-13-8-14-29(39)30(28
    )37-27-18-34(2,3)20-44(41
    ,42)32(27)31(38)24-16-15-
    23(17-25(24)35)43-19-22-1
    0-5-4-6-11-22/h4-17,31,37
    ,39H,18-20H2,1-3H3/t31-/m
    0/s1;
    CLEOWFBQYYBWRR-HKBQPEDESA-N    		 Cc1cccc(n1)C(=O)N2[CH](c3ccc(OCc4ccccc4)
    cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)ccc
    c26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C(C2
    c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C)
    C)O; Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)
    cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)
    C; Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4cc
    ccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(
    O)cccc26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4
    =C([C@@H]2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O
    )CC(C4)(C)C)O    		 (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
    47313
    XND
    CHEMBL466269
    DB08747
    ZINC000040395712    		 2 C23 H22 Cl2 N2 O3 InChI=1S/C23H22Cl2N2O3/c1
    -12(28)27-17-5-4-6-18(29)
    21(17)26-16-10-23(2,3)11-
    19(30)20(16)22(27)14-8-7-
    13(24)9-15(14)25/h4-9,22,
    26,29H,10-11H2,1-3H3/t22-
    /m0/s1;
    JJTPPGUNMJMPLY-QFIPXVFZSA-N    		 CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)Cl)
    C(=O)CC(C3)(C)C)O; CC(=O)N1[CH](c2ccc(Cl
    )cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14;
    CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C
    )(C)CC3=O)Nc4c(O)cccc14; CC(=O)N1c2cccc(
    c2NC3=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)CC(C3
    )(C)C)O; Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(ccc
    c2O)N3C(=O)C)CC(CC4=O)(C)C    		 (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    47314
    XNE    		 1 C29 H30 N4 O5 InChI=1S/C29H30N4O5/c1-18
    (38-29(36)20-7-5-19(15-30
    )6-8-20)23-3-2-4-24-25(27
    (28(34)35)32-26(23)24)21-
    9-10-22(31-16-21)17-33-11
    -13-37-14-12-33/h2-10,16,
    18,32H,11-15,17,30H2,1H3,
    (H,34,35)/t18-/m0/s1;
    GGOSPUPUTKUIJH-SFHVURJKSA-N    		 C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c
    (C(O)=O)c3c4ccc(CN5CCOCC5)nc4; CC(c1cccc
    2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC
    (=O)c5ccc(cc5)CN; C[C@@H](c1cccc2c1[nH]c
    (c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5cc
    c(cc5)CN; C[CH](OC(=O)c1ccc(CN)cc1)c2ccc
    c3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4    		 7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    47315
    XNF    		 1 C24 H32 N4 O10 P2 S2 InChI=1S/C24H32N4O10P2S2/
    c1-35-39(29,36-2)23(27-19
    -9-13-21(14-10-19)41(25,3
    1)32)17-5-7-18(8-6-17)24(
    40(30,37-3)38-4)28-20-11-
    15-22(16-12-20)42(26,33)3
    4/h5-16,23-24,27-28H,1-4H
    3,(H2,25,31,32)(H2,26,33,
    34)/t23-,24+;
    WAFYATGDBDLIRD-PSWAGMNNSA-N    		 CO[P](=O)(OC)[C@H](Nc1ccc(cc1)[S](N)(=O)
    =O)c2ccc(cc2)[C@@H](Nc3ccc(cc3)[S](N)(=O
    )=O)[P](=O)(OC)OC; COP(=O)(C(c1ccc(cc1)C
    (Nc2ccc(cc2)S(=O)(=O)N)P(=O)(OC)OC)Nc3cc
    c(cc3)S(=O)(=O)N)OC; COP(=O)([C@@H](c1cc
    c(cc1)[C@@H](Nc2ccc(cc2)S(=O)(=O)N)P(=O)
    (OC)OC)Nc3ccc(cc3)S(=O)(=O)N)OC; CO[P](=
    O)(OC)[CH](Nc1ccc(cc1)[S](N)(=O)=O)c2ccc
    (cc2)[CH](Nc3ccc(cc3)[S](N)(=O)=O)[P](=O
    )(OC)OC    		 4-[[(~{S})-dimethoxyphosphoryl-[4-[(~{S})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide
    47316
    XNG    		 1 C14 H27 N O3 InChI=1S/C14H27NO3/c1-2-3
    -4-5-6-7-8-10-13(16)15-12
    -9-11-14(17)18/h2-12H2,1H
    3,(H,15,16)(H,17,18);
    BARYBGIAWGGBOE-UHFFFAOYSA-N    		 CCCCCCCCCC(=O)NCCCC(O)=O; CCCCCCCCCC(=O)
    NCCCC(=O)O; C(CCC(=O)O)NC(CCCCCCCCC)=O    		 4-(decanoylamino)butanoic acid
    47317
    XNH
    CHEMBL4078100
    DB17018
    ZINC000575441177    		 2 C25 H33 N7 O3 InChI=1S/C25H33N7O3/c1-18
    -24(33)29(2)14-15-30(18)1
    6-17-35-21-6-4-19(5-7-21)
    20-10-12-31(13-11-20)23-9
    -8-22-26-27-25(34-3)32(22
    )28-23/h4-9,18,20H,10-17H
    2,1-3H3/t18-/m1/s1;
    RSMYFSPOTCDHHJ-GOSISDBHSA-N    		 C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12)
    N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)
    cc4; CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12)
    N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)c
    c4    		 (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
    47318
    XNI
    CHEMBL512956
    ZINC000040395129    		 2 C30 H29 Cl N2 O3 InChI=1S/C30H29ClN2O3/c1-
    19(34)33-25-12-8-7-11-23(
    25)32-24-16-30(2,3)17-26(
    35)28(24)29(33)21-13-14-2
    7(22(31)15-21)36-18-20-9-
    5-4-6-10-20/h4-15,29,32H,
    16-18H2,1-3H3/t29-/m0/s1;
    KYABFOTZZRQAMR-LJAQVGFWSA-N    		 Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3
    N4C(=O)C)CC(CC5=O)(C)C; CC(=O)N1c2ccccc2
    NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC
    (C3)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc3)
    c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15; C
    C(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)C
    l)OCc5ccccc5)C(=O)CC(C3)(C)C; CC(=O)N1[C
    @@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)
    (C)CC4=O)Nc5ccccc15    		 (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    47319
    XNJ    		 2 C27 H28 N6 O S InChI=1S/C27H28N6OS/c1-19
    -4-9-23(15-24(19)31-27-32
    -25(18-35-27)22-3-2-10-29
    -16-22)30-26(34)21-7-5-20
    (6-8-21)17-33-13-11-28-12
    -14-33/h2-10,15-16,18,28H
    ,11-14,17H2,1H3,(H,30,34)
    (H,31,32);
    LBWSNUMFQJZFGI-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4s
    cc(n4)c5cccnc5; C1N(CCNC1)Cc2ccc(cc2)C(=
    O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5; Cc1c
    cc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4
    )CN5CCNCC5    		 N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide;
    demethylated masitinib
    47320
    XNK
    CHEMBL5399563    		 4 C14 H11 F N4 O2 InChI=1S/C14H11FN4O2/c15-
    10-4-3-9(12(20)6-10)7-17-
    13-11(2-1-5-16-13)14-18-8
    -21-19-14/h1-6,8,20H,7H2,
    (H,16,17);
    PKBBIWJHJGYQOB-UHFFFAOYSA-N    		 Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1; Oc1cc(F
    )ccc1CNc2ncccc2c3nocn3; c1cc(c(nc1)NCc2c
    cc(cc2O)F)c3ncon3    		 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    47321
    XNL
    ZINC000096319855    		 2 C19 H22 N2 O InChI=1S/C19H22N2O/c22-19
    (14-6-2-1-3-7-14)13-21-17
    -9-5-4-8-15(17)16-10-11-2
    0-12-18(16)21/h4-5,8-12,1
    4,19,22H,1-3,6-7,13H2/t19
    -/m0/s1;
    MMCCSFCZNUXGJD-IBGZPJMESA-N    		 O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4; O
    [CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4; c1cc
    c2c(c1)c3ccncc3n2CC(C4CCCCC4)O; c1ccc2c(
    c1)c3ccncc3n2C[C@@H](C4CCCCC4)O    		 (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
    47322
    XNM
    ZINC000066165976    		 1 C23 H24 Cl N5 O2 InChI=1S/C23H24ClN5O2/c24
    -19-5-1-17(2-6-19)21-9-10
    -25-23(27-21)26-20-7-3-18
    (4-8-20)22(31)29-13-11-28
    (12-14-29)15-16-30/h1-10,
    30H,11-16H2,(H,25,26,27);
    HMSMXFYWPQNMCE-UHFFFAOYSA-N    		 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN
    (CC4)CCO)Cl; OCCN1CCN(CC1)C(=O)c2ccc(Nc3
    nccc(n3)c4ccc(Cl)cc4)cc2; Clc1ccc(cc1)c2
    nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4    		 (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
    47323
    XNN
    CHEMBL2017253
    ZINC000084596502    		 2 C22 H26 N8 S InChI=1S/C22H26N8S/c1-31-
    16-5-3-2-4-15(16)27-20-17
    -18(19(26-13-25-17)24-8-1
    4-6-7-14)28-21(29-20)30-1
    1-22(12-30)9-23-10-22/h2-
    5,13-14,23H,6-12H2,1H3,(H
    ,24,25,26)(H,27,28,29);
    HWRXWXISYHCNJM-UHFFFAOYSA-N    		 CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5
    CC6(C5)CNC6; n2c(nc1c(ncnc1c2Nc3ccccc3SC
    )NCC4CC4)N6CC5(CNC5)C6; CSc1ccccc1Nc2nc(
    nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5    		 N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
    47324
    XNO
    CHEMBL21536
    DB15357
    ZINC000001532358    		 2 C14 H23 N3 O S InChI=1S/C14H23N3OS/c1-3-
    4-5-6-10-18-14-13(15-19-1
    6-14)12-8-7-9-17(2)11-12/
    h8H,3-7,9-11H2,1-2H3;
    JOLJIIDDOBNFHW-UHFFFAOYSA-N    		 CCCCCCOc1c(nsn1)C2=CCCN(C2)C; CN1CCC=C(C
    1)c1nsnc1OCCCCCC; CCCCCCOc1nsnc1C2=CCCN(
    C)C2    		 xanomeline;
    (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
    47325
    XNP
    ZINC000584905726    		 6 C21 H30 N7 O17 P3 InChI=1S/C21H30N7O17P3/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(44-46(32,33
    )34)14(30)10(42-21)5-40-4
    8(37,38)45-47(35,36)39-4-
    9-13(29)15-20(41-9)27-3-8
    (18(23)31)1-2-11(27)43-15
    /h3,6-7,9-11,13-16,20-21,
    29-30H,1-2,4-5H2,(H2,23,3
    1)(H,35,36)(H,37,38)(H2,2
    2,24,25)(H2,32,33,34)/t9-
    ,10-,11-,13-,14-,15-,16-,
    20-,21-/m1/s1;
    AJKICLDTLPZSPE-MTKBYBFRSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C5C(O4)N6C=C(CCC6O5)C(=O)N
    )O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=
    O)(O)OC[C@@H]4[C@H]([C@@H]5[C@@H](O4)N6C
    =C(CC[C@H]6O5)C(=O)N)O)O)OP(=O)(O)O)N; N
    C(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO
    [P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O
    [P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH
    ]23; NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H
    ](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H
    ]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5c
    nc6c(N)ncnc56)O[C@@H]23    		 Tricyclic NADPH
    47326
    XNR
    CHEMBL5284779    		 2 C25 H31 F2 N3 O3 S InChI=1S/C25H31F2N3O3S/c1
    -17-15-29(11-12-30(17)25(
    31)19-5-3-4-6-19)16-20-13
    -22(27)14-24(18(20)2)28-3
    4(32,33)23-9-7-21(26)8-10
    -23/h7-10,13-14,17,19,28H
    ,3-6,11-12,15-16H2,1-2H3/
    t17-/m0/s1;
    BARSGQAUTAPATR-KRWDZBQOSA-N    		 Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CC
    N([C@H](C3)C)C(=O)C4CCCC4; C[CH]1CN(CCN1
    C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4cc
    c(F)cc4)c3C; C[C@H]1CN(CCN1C(=O)C2CCCC2)
    Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C;
    Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N
    (CC2)C(=O)C2CCCC2)c1C; Cc1c(cc(cc1NS(=O)
    (=O)c2ccc(cc2)F)F)CN3CCN(C(C3)C)C(=O)C4C
    CCC4    		 N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
    47327
    XNS
    ZINC000036463472    		 2 C16 H30 O8 InChI=1S/C16H30O8/c1-22-1
    2(18)8-6-4-2-3-5-7-9-23-1
    6-15(21)14(20)13(19)11(10
    -17)24-16/h11,13-17,19-21
    H,2-10H2,1H3/t11-,13-,14+
    ,15+,16+/m1/s1;
    ZJZBQHWSENWEMY-VMMWWAARSA-N    		 COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H
    ]([C@H](O1)CO)O)O)O; COC(=O)CCCCCCCCO[C@
    H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O;
    O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO; COC
    (=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; COC(
    =O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)
    [CH]1O    		 METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
    47328
    XNT    		 1 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-20-10-6-17(7-11-20
    )12-13-29)21-4-3-5-22-24(
    26(27(31)32)30-25(21)22)1
    8-8-9-19(23(28)14-18)15-3
    6(2,33)34/h3-11,14,16,30H
    ,12-13,15,29H2,1-2H3,(H,3
    1,32)/t16-/m0/s1;
    YNXHCVHXBOQWOI-INIZCTEOSA-N    		 C[CH](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O)
    =O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C[C@@H
    ](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(
    =O)C)C(=O)O)Oc4ccc(cc4)CCN; C[C@H](Oc1cc
    c(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(
    C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[nH]c
    (c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4c
    cc(cc4)CCN    		 7-[(1~{S})-1-[4-(2-azanylethyl)phenoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47329
    XNU    		 6 C26 H29 F2 N5 O2 S InChI=1S/C26H29F2N5O2S/c1
    -3-5-6-7-14-36-26-32-31-2
    4(33(26)20-11-9-12-29-17-
    20)18-35-23-16-21(27)19(1
    5-22(23)28)10-8-13-30-25(
    34)4-2/h9,11-12,15-17H,3-
    7,13-14,18H2,1-2H3,(H,30,
    34);
    UTKQBJRDKCNYBY-UHFFFAOYSA-N    		 CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#
    CCNC(=O)CC)F; CCC(=O)NCC#Cc1cc(F)c(cc1F)
    OCc1nnc(SCCCCCC)n1c1cnccc1; CCCCCCSc1nnc
    (COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3    		 N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
    47330
    XNV
    ZINC000098209611    		 10 C26 H31 N5 O7 InChI=1S/C26H31N5O7/c1-4-
    7-21(31-13-6-8-19(26(31)3
    6)29-24(34)20-14-16(3)38-
    30-20)25(35)28-18(9-10-22
    (32)37-5-2)15-17-11-12-27
    -23(17)33/h1,6,8,13-14,17
    -18,21H,5,7,9-12,15H2,2-3
    H3,(H,27,33)(H,28,35)(H,2
    9,34)/t17-,18+,21-/m0/s1;
    WVFVHUYBPRBKRA-UEXGIBASSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O;
    CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C
    ; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2
    C=CC=C(C2=O)NC(=O)c3cc(on3)C; CCOC(=O)CC
    [CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=C
    C=C(NC(=O)c3cc(C)on3)C2=O; O=C(NC1=CC=CN
    (C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)
    CC#C)c3noc(c3)C    		 ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate;
    AG7404, bound form
    47331
    XNW
    ZINC000058638839    		 3 C15 H18 O7 InChI=1S/C15H18O7/c1-22-9
    -4-2-8(3-5-9)6-10-12(17)1
    3(18)11(16)7-15(10,21)14(
    19)20/h2-5,10-11,13,16,18
    ,21H,6-7H2,1H3,(H,19,20)/
    t10-,11+,13-,15+/m0/s1;
    KDOXKRDIRCHNDT-YODMDTAWSA-N    		 COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O
    )C(O)=O)cc1; COc1ccc(cc1)CC2C(=O)C(C(CC2
    (C(=O)O)O)O)O; COc1ccc(cc1)C[C@H]2C(=O)[
    C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O; COc1cc
    c(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)
    C(O)=O)cc1; O=C1C(O)C(O)CC(O)(C(=O)O)C1C
    c2ccc(OC)cc2    		 (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID;
    (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID
    47332
    XNX    		 2 C21 H11 Cl2 F N2 O3 InChI=1S/C21H11Cl2FN2O3/c
    22-13-3-1-4-14(23)17(13)2
    0(27)26-16-6-2-5-15(24)18
    (16)19(25-26)11-7-9-12(10
    -8-11)21(28)29/h1-10H,(H,
    28,29);
    NEZILFWWNWEUMD-UHFFFAOYSA-N    		 c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c
    4ccc(cc4)C(=O)O; OC(=O)c1ccc(cc1)c2nn(C(
    =O)c3c(Cl)cccc3Cl)c4cccc(F)c24; O=C(O)c1
    ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cc
    cc1Cl    		 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
    47333
    XNY    		 0 C11 H15 N4 O7 P InChI=1S/C11H15N4O7P/c12-
    10-7-5(1-2-13-10)15(4-14-
    7)11-9(17)8(16)6(22-11)3-
    21-23(18,19)20/h1-2,4,6,8
    -9,11,16-17H,3H2,(H2,12,1
    3)(H2,18,19,20)/t6-,8-,9-
    ,11-/m1/s1;
    YZVSCCUSJPOQJU-PNHWDRBUSA-N    		 c1cnc(c2c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O
    )O)N; c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1nccc2n(
    cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]3O; Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]3O; c3cc2c(ncn2C
    1OC(C(C1O)O)COP(=O)(O)O)c(N)n3    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3~{H}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    47334
    XNZ
    CHEMBL524996
    ZINC000040880724    		 2 C30 H29 Cl N2 O4 InChI=1S/C30H29ClN2O4/c1-
    18(34)33-24-10-7-11-25(35
    )28(24)32-23-15-30(2,3)16
    -26(36)27(23)29(33)21-13-
    12-20(14-22(21)31)37-17-1
    9-8-5-4-6-9-19/h4-14,29,3
    2,35H,15-17H2,1-3H3/t29-/
    m0/s1;
    VZBRCRRODKYBEF-LJAQVGFWSA-N    		 CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)OCc
    5ccccc5)C(=O)CC(C3)(C)C)O; Clc2cc(OCc1cc
    ccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(
    CC5=O)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc
    3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
    ; CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)
    C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15; CC(=O)
    N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)OCc5
    ccccc5)C(=O)CC(C3)(C)C)O    		 (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    47335
    XO0    		 1 C37 H32 N4 O7 InChI=1S/C37H32N4O7/c1-22
    (48-37(46)24-11-9-23(10-1
    2-24)20-41-34(42)28-5-2-3
    -6-29(28)35(41)43)27-7-4-
    8-30-31(33(36(44)45)39-32
    (27)30)25-13-14-26(38-19-
    25)21-40-15-17-47-18-16-4
    0/h2-14,19,22,39H,15-18,2
    0-21H2,1H3,(H,44,45)/t22-
    /m0/s1;
    ZFOWOVVBLHBZQZ-QFIPXVFZSA-N    		 C[CH](OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)c
    c1)c4cccc5c4[nH]c(C(O)=O)c5c6ccc(CN7CCOC
    C7)nc6; CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN
    4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5)CN6C(=O)c
    7ccccc7C6=O; C[C@@H](c1cccc2c1[nH]c(c2c3
    ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5
    )CN6C(=O)c7ccccc7C6=O; C[C@H](OC(=O)c1cc
    c(CN2C(=O)c3ccccc3C2=O)cc1)c4cccc5c4[nH]
    c(C(O)=O)c5c6ccc(CN7CCOCC7)nc6    		 7-[(1~{S})-1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    47336
    XO1
    CHEMBL5189765    		 1 C27 H27 F4 N5 O2 InChI=1S/C27H27F4N5O2/c1-
    2-3-5-22-16-36(21-6-4-7-2
    4(11-21)38-27(29,30)31)26
    (37)17-34(22)15-23-13-33-
    18-35(23)14-19-8-9-20(12-
    32)25(28)10-19/h4,6-11,13
    ,18,22H,2-3,5,14-17H2,1H3
    /t22-/m0/s1;
    WRNSPFWIUHUJNC-QFIPXVFZSA-N    		 c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(
    C#N)c(c3)F)cc(c4)OC(F)(F)F; CCCC[C@H]1CN
    (C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4ccc
    c(c4)OC(F)(F)F; CCCCC1CN(C(=O)CN1Cc2cncn
    2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F;
    CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c
    (F)c3)c4cccc(OC(F)(F)F)c4; CCCC[C@H]1CN(
    C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc
    (OC(F)(F)F)c4    		 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
    47337
    XO3
    CHEMBL3287849
    ZINC000098209612    		 1 C15 H18 N2 O2 InChI=1S/C15H18N2O2/c18-1
    5-10-14(19-17-15)12-6-7-1
    6-13(9-12)8-11-4-2-1-3-5-
    11/h1-5,10,12-13,16H,6-9H
    2,(H,17,18)/t12-,13-/m0/s
    1;
    LNFPEBXLWIXQLF-STQMWFEESA-N    		 O=C1NOC(=C1)[CH]2CCN[CH](C2)Cc3ccccc3; O
    =C1NOC(=C1)[C@H]2CCN[C@H](C2)Cc3ccccc3;
    c1ccc(cc1)C[C@H]2C[C@H](CCN2)C3=CC(=O)NO
    3; c1ccc(cc1)CC2CC(CCN2)C3=CC(=O)NO3; O=
    C1C=C(ON1)C3CCNC(Cc2ccccc2)C3    		 5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
    47338
    XO4
    CHEMBL5171138    		 1 C26 H28 F4 N4 O2 InChI=1S/C26H28F4N4O2/c1-
    2-3-5-22-16-34(21-6-4-7-2
    4(12-21)36-26(28,29)30)25
    (35)17-32(22)15-23-13-31-
    18-33(23)14-19-8-10-20(27
    )11-9-19/h4,6-13,18,22H,2
    -3,5,14-17H2,1H3/t22-/m0/
    s1;
    OUYZKEOWZZQKSB-QFIPXVFZSA-N    		 C2C(=O)N(c1cc(ccc1)OC(F)(F)F)CC(CCCC)N2C
    c3n(cnc3)Cc4ccc(F)cc4; CCCCC1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(cc3)F)c4cccc(c4)OC(F)(F)F
    ; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc
    3)F)c4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=
    O)CN1Cc2cncn2Cc3ccc(F)cc3)c4cccc(OC(F)(F
    )F)c4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c
    cc(F)cc3)c4cccc(OC(F)(F)F)c4    		 (5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    47339
    XO5    		 2 C22 H32 F N3 O3 S InChI=1S/C22H32FN3O3S/c1-
    16-18-12-19(23)13-21(16)2
    4-30(28,29)10-4-2-3-5-20-
    15-25(14-18)8-9-26(20)22(
    27)11-17-6-7-17/h12-13,17
    ,20,24H,2-11,14-15H2,1H3/
    t20-/m0/s1;
    BECGOHMCBYNLSS-FQEVSTJZSA-N    		 Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)N
    c1cc(F)c2)C3)C(=O)CC4CC4; Fc1cc2CN3CCN(C
    (=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3;
    Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C
    2)CCN3C(=O)CC4CC4)F; Cc1c2cc(cc1NS(=O)(=
    O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F; Cc1c2C
    [N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)
    C3)C(=O)CC4CC4    		 (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
    47340
    XO7
    CHEMBL5182735    		 1 C25 H26 Br F3 N4 O2 InChI=1S/C25H26BrF3N4O2/c
    1-2-4-21-15-33(20-5-3-6-2
    3(11-20)35-25(27,28)29)24
    (34)16-31(21)14-22-12-30-
    17-32(22)13-18-7-9-19(26)
    10-8-18/h3,5-12,17,21H,2,
    4,13-16H2,1H3/t21-/m0/s1;
    MMOUEYPUGKAJHU-NRFANRHFSA-N    		 CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4
    cccc(c4)OC(F)(F)F; c1ccc(cc1OC(F)(F)F)N2
    CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3; CC
    C[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c
    4cccc(OC(F)(F)F)c4; CCC[C@H]1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)
    F; CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br
    )cc3)c4cccc(OC(F)(F)F)c4    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    47341
    XO8    		 12 C30 H34 F2 N8 O3 S InChI=1S/C30H34F2N8O3S/c1
    -19-15-38(16-20(2)43-19)2
    9(41)17-39-34-14-26(37-39
    )23-11-25(32)27(12-24(23)
    31)42-18-28-35-36-30(44-2
    2-8-4-3-5-9-22)40(28)21-7
    -6-10-33-13-21/h6-7,10-14
    ,19-20,22H,3-5,8-9,15-18H
    2,1-2H3/t19-,20+;
    JZEVLAPZAZFAHE-BGYRXZFFSA-N    		 C[CH]1CN(C[CH](C)O1)C(=O)Cn2ncc(n2)c3cc(
    F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F; C
    [C@@H]1CN(C[C@H](C)O1)C(=O)Cn2ncc(n2)c3c
    c(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F;
    CC1CN(CC(O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3
    F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; C[C@@H
    ]1CN(C[C@@H](O1)C)C(=O)Cn2ncc(n2)c3cc(c(
    cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; O=C
    (Cn1ncc(n1)c1cc(F)c(OCc2nnc(SC3CCCCC3)n2
    c2cccnc2)cc1F)N1CC(C)OC(C)C1    		 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
    47342
    XO9
    CHEMBL111654
    DB11496
    ZINC000018098783    		 1 C7 H5 N S2 InChI=1S/C7H5NS2/c9-7-8-5
    -3-1-2-4-6(5)10-7/h1-4H,(
    H,8,9);
    YXIWHUQXZSMYRE-UHFFFAOYSA-N    		 c1ccc2c(c1)NC(=S)S2; S=C1Nc2ccccc2S1 1,3-benzothiazole-2(3H)-thione;
    2-mercaptobenzothiazole, thione tautomer
    47343
    XOA
    CHEMBL5197720    		 1 C25 H28 Br Cl N4 O InChI=1S/C25H28BrClN4O/c1
    -2-3-6-23-16-31(22-7-4-5-
    21(27)12-22)25(32)17-29(2
    3)15-24-13-28-18-30(24)14
    -19-8-10-20(26)11-9-19/h4
    -5,7-13,18,23H,2-3,6,14-1
    7H2,1H3/t23-/m0/s1;
    DJAYAIKODCJWBJ-QHCPKHFHSA-N    		 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)
    Br)c4cccc(c4)Cl; CCCC[CH]1CN(C(=O)CN1Cc2
    cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4; CCCCC1C
    N(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c
    4)Cl; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3cc
    c(Br)cc3)c4cccc(Cl)c4; c4cc(N1C(CN(C(CCC
    C)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
    47344
    XOB
    ZINC000028362665    		 1 C15 H12 N2 O5 S InChI=1S/C15H12N2O5S/c18-
    14-13-10(5-6-23-13)16(15(
    19)17(14)20)7-9-8-21-11-3
    -1-2-4-12(11)22-9/h1-6,9,
    20H,7-8H2/t9-/m1/s1;
    MXQGCMQXTPTJJT-SECBINFHSA-N    		 ON1C(=O)N(C[C@@H]2COc3ccccc3O2)c4ccsc4C1
    =O; c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C
    3=O)O; ON1C(=O)N(C[CH]2COc3ccccc3O2)c4cc
    sc4C1=O; c1ccc2c(c1)OC[C@H](O2)CN3c4ccsc
    4C(=O)N(C3=O)O    		 1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione
    47345
    XOC
    CHEMBL1938454
    ZINC000073195989    		 1 C19 H21 N3 O S InChI=1S/C19H21N3OS/c23-1
    9(14-21-12-6-1-7-13-21)20
    -22-15-8-2-4-10-17(15)24-
    18-11-5-3-9-16(18)22/h2-5
    ,8-11H,1,6-7,12-14H2,(H,2
    0,23);
    ALVVXSSFOOYRDP-UHFFFAOYSA-N    		 c1ccc2c(c1)N(c3ccccc3S2)NC(=O)CN4CCCCC4;
    O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24    		 N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide;
    FD44
    47346
    XOD
    CHEMBL5197319    		 2 C23 H33 N5 O7 InChI=1S/C23H33N5O7/c29-1
    4-23(33)13-17(19(30)20(31
    )21(23)32)25-9-4-2-1-3-8-
    24-16-7-6-15(12-18(16)28(
    34)35)22-26-10-5-11-27-22
    /h5-7,10-12,17,19-21,24-2
    5,29-33H,1-4,8-9,13-14H2/
    t17-,19-,20+,21-,23-/m0/s
    1;
    MZOLIRUJMQEVFZ-BYGOBXPBSA-N    		 c1cnc(nc1)c2ccc(c(c2)[N+](=O)[O-])NCCCCC
    CNC3CC(C(C(C3O)O)O)(CO)O; c1cnc(nc1)c2cc
    c(c(c2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]
    ([C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(
    O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3
    ncccn3)[CH](O)[CH](O)[CH]1O; N(C1C(O)C(C
    (C(C1)(CO)O)O)O)CCCCCCNc3c(cc(c2ncccn2)c
    c3)[N+](=O)[O-]; OC[C@@]1(O)C[C@H](NCCCC
    CCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[C@H](
    O)[C@@H](O)[C@@H]1O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
    47347
    XOE
    CHEMBL5565861    		 1 C27 H24 F4 N6 O3 S InChI=1S/C27H24F4N6O3S/c2
    8-17-11-18(14-32-13-17)35
    -27-34-10-8-21(36-27)19-7
    -4-9-33-26(19)40-22-12-20
    (29)25(24(31)23(22)30)37-
    41(38,39)15-16-5-2-1-3-6-
    16/h1-10,12,17-18,32,37H,
    11,13-15H2,(H,34,35,36);
    RBOAUACOQMQNBF-UHFFFAOYSA-N    		 F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4c
    c(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F; c1c
    cc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cc
    cn3)c4ccnc(n4)NC5CC(CNC5)F)F; O=S(=O)(Cc
    1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2
    CC(F)CNC2)c(F)c1F; F[C@@H]1CNC[C@H](C1)N
    c2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)
    Cc5ccccc5)c(F)c4F; c1ccc(cc1)CS(=O)(=O)N
    c2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)N[C@
    H]5C[C@@H](CNC5)F)F    		 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
    47348
    XOF
    CHEMBL4470819
    ZINC000009725997    		 2 C25 H24 Cl N3 O4 S InChI=1S/C25H24ClN3O4S/c1
    -2-29(18-9-4-3-5-10-18)34
    (32,33)19-14-15-21(26)20(
    17-19)25(31)27-22-11-6-7-
    12-23(22)28-16-8-13-24(28
    )30/h3-7,9-12,14-15,17H,2
    ,8,13,16H2,1H3,(H,27,31);
    DXAJOSDSBRJHSK-UHFFFAOYSA-N    		 CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O
    )Nc1ccccc1N1CCCC1=O; CCN(c1ccccc1)[S](=O
    )(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4
    =O; CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=
    O)Nc3ccccc3N4CCCC4=O)Cl    		 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
    47349
    XOG    		 7 C10 H14 O2 InChI=1S/C10H14O2/c1-9(6-
    7-11)4-3-5-10(2)8-12/h5-8
    H,3-4H2,1-2H3/b9-6+,10-5+;
    GRHWFPUCRVCMRY-TXFIJWAUSA-N    		 C/C(=C\C=O)/CC/C=C(\C)/C=O; CC(=CC=O)CCC
    =C(C)C=O; CC(CCC=C(C)C=O)=CC=O; O=C[C@H]
    =C(C)CC[C@H]=C(C)C=O; C\C(CC\C=C(/C)C=O)
    =C/C=O    		 (2E,6E)-2,6-dimethylocta-2,6-dienedial;
    8-oxogeranial
    47350
    XOH    		 2 C26 H28 F2 N8 O5 InChI=1S/C26H28F2N8O5/c1-
    15-20(35-41-34-15)14-32-2
    5(37)17-13-31-24-22(17)21
    (3-5-29-24)40-23-18(27)11
    -16(12-19(23)28)33-26(38)
    30-4-2-6-36-7-9-39-10-8-3
    6/h3,5,11-13H,2,4,6-10,14
    H2,1H3,(H,29,31)(H,32,37)
    (H2,30,33,38);
    SENYRIRBXVWYED-UHFFFAOYSA-N    		 Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c(
    cc(cc4F)NC(=O)NCCCN5CCOCC5)F; Cc1nonc1CN
    C(=O)c2c[nH]c3nccc(Oc4c(F)cc(NC(=O)NCCCN
    5CCOCC5)cc4F)c23    		 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide
    47351
    XOI    		 4 C29 H30 Cl F4 N7 O3 InChI=1S/C29H30ClF4N7O3/c
    1-4-21(42)40-5-6-41-17(11
    -40)13-43-26-22-19(36-28(
    38-27(22)41)44-12-16-8-15
    (31)10-39(16)3)9-18(24(26
    )30)25-23(29(32,33)34)14(
    2)7-20(35)37-25/h4,7,9,15
    -17H,1,5-6,8,10-13H2,2-3H
    3,(H2,35,37)/t15-,16+,17+
    /m1/s1;
    PZUIHLNTKXTHSI-IKGGRYGDSA-N    		 Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN
    (CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N; C
    N1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@
    @H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C
    )c6C(F)(F)F; FC(F)(F)c1c(C)cc(N)nc1c1cc2
    nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1C
    l)C(=O)C=C; Cc1cc(nc(c1C(F)(F)F)c2cc3c4c
    (c2Cl)OC[C@@H]5CN(CCN5c4nc(n3)OC[C@@H]6C
    [C@H](CN6C)F)C(=O)C=C)N; CN1C[CH](F)C[CH
    ]1COc2nc3cc(c(Cl)c4OC[CH]5CN(CCN5c(n2)c3
    4)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F    		 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
    47352
    XOJ
    ZINC000263620634    		 2 C27 H39 N7 O3 InChI=1S/C27H39N7O3/c1-8-
    34(9-2)12-10-11-28-25-29-
    17-19-15-22(18-13-20(36-6
    )16-21(14-18)37-7)24(30-2
    3(19)31-25)32-26(35)33-27
    (3,4)5/h13-17H,8-12H2,1-7
    H3,(H3,28,29,30,31,32,33,
    35);
    JZVDJULPDILYDY-UHFFFAOYSA-N    		 CCN(CC)CCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc
    2n1)c3cc(OC)cc(OC)c3; CCN(CC)CCCNc1ncc2c
    c(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)
    OC    		 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
    47353
    XOK
    ZINC000584905730    		 0 C14 H28 N2 O3 S InChI=1S/C14H28N2O3S/c1-2
    -11(20)7-3-4-9-13(17)16-1
    0-6-5-8-12(15)14(18)19/h1
    1-12,20H,2-10,15H2,1H3,(H
    ,16,17)(H,18,19)/t11-,12-
    /m0/s1;
    BDYMSDKXXDEVFL-RYUDHWBXSA-N    		 CCC(CCCCC(=O)NCCCCC(C(=O)O)N)S; CC[C@H](
    S)CCCCC(=O)NCCCC[C@H](N)C(O)=O; CC[C@@H]
    (CCCCC(=O)NCCCC[C@@H](C(=O)O)N)S; CC[CH]
    (S)CCCCC(=O)NCCCC[CH](N)C(O)=O    		 (2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
    47354
    XOL    		 1 C21 H20 N6 O S InChI=1S/C21H20N6OS/c28-2
    0(26-21-23-10-13-29-21)15
    -5-3-6-16-18(15)25-19(24-
    16)14-4-1-2-7-17(14)27-11
    -8-22-9-12-27/h1-7,10,13,
    22H,8-9,11-12H2,(H,24,25)
    (H,23,26,28);
    IXJIKFKXRZPAPB-UHFFFAOYSA-N    		 O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N
    5CCNCC5; c1ccc(c(c1)c2[nH]c3cccc(c3n2)C(
    =O)Nc4nccs4)N5CCNCC5; O=C(Nc1nccs1)c1ccc
    c2[NH]c(nc12)c1ccccc1N1CCNCC1    		 (2M)-2-[2-(piperazin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
    47355
    XOM
    CHEMBL4873898    		 4 C18 H21 Cl N2 O4 InChI=1S/C18H21ClN2O4/c1-
    11-2-3-12(4-15(11)19)9-24
    -14-7-21(8-14)16(22)13-5-
    18(6-13)10-25-17(23)20-18
    /h2-4,13-14H,5-10H2,1H3,(
    H,20,23)/t13-,18+;
    AKBHYCHPWZPGAH-QGGXVJLZSA-N    		 Cc1ccc(CO[CH]2CN(C2)C(=O)[CH]3C[C]4(COC(
    =O)N4)C3)cc1Cl; c4(COC3CN(C(=O)C2CC1(COC
    (=O)N1)C2)C3)ccc(c(c4)Cl)C; Cc1ccc(cc1Cl
    )COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4; Cc1c
    cc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(=
    O)N4)C3)cc1Cl    		 (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
    47356
    XON    		 1 C25 H23 F5 N4 O3 InChI=1S/C25H23F5N4O3/c26
    -16-9-14(34-22-33-12-23(1
    3-36-22)4-7-35-8-5-23)10-
    17(27)20(16)37-18-1-6-31-
    21-19(18)15(11-32-21)24(2
    -3-24)25(28,29)30/h1,6,9-
    11H,2-5,7-8,12-13H2,(H,31
    ,32)(H,33,34);
    FXMIIWBGTCDJJQ-UHFFFAOYSA-N    		 Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc
    5[nH]cc(c45)C6(CC6)C(F)(F)F; c1cnc2c(c1O
    c3c(cc(cc3F)NC4=NCC5(CCOCC5)CO4)F)c(c[nH
    ]2)C6(CC6)C(F)(F)F    		 ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
    47357
    XOO    		 4 C33 H28 N6 O2 InChI=1S/C33H28N6O2/c34-3
    1-27(7-4-17-36-31)32-38-2
    9-15-14-28(24-5-2-1-3-6-2
    4)37-33(29)39(32)26-12-9-
    23(10-13-26)20-35-18-16-2
    2-8-11-25(21-40)30(41)19-
    22/h1-15,17,19,21,35,41H,
    16,18,20H2,(H2,34,36);
    OMBAVJOHMDVMKX-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5
    ccc(cc5)CNCCc6ccc(c(c6)O)C=O; Nc1ncccc1c
    2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5)
    cc4)c6ccccc6; O=Cc1ccc(cc1O)CCNCc1ccc(cc
    1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1    		 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde
    47358
    XOP
    ZINC000263620378    		 3 C14 H20 N O3 P InChI=1S/C14H20NO3P/c1-15
    -11-7-8-12(15)10-13(9-11)
    18-19(16,17)14-5-3-2-4-6-
    14/h2-6,11-13H,7-10H2,1H3
    ,(H,16,17)/t11-,12+,13+;
    DUXLOXDDMDLSLH-ITGUQSILSA-N    		 CN1C2CCC1CC(C2)OP(=O)(c3ccccc3)O; OP(OC2
    CC1N(C)C(CC1)C2)c3ccccc3; CN1[CH]2CC[CH]
    1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@H]2CC
    [C@H]1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@
    H]2CC[C@H]1CC(C2)O[P@@](=O)(c3ccccc3)O    		 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE
    47359
    XOQ
    CHEMBL5574517    		 1 C23 H29 N5 O InChI=1S/C23H29N5O/c1-17-
    21(18(2)27(3)26-17)9-15-2
    9-22-8-5-10-25-23(22)19-6
    -4-7-20(16-19)28-13-11-24
    -12-14-28/h4-8,10,16,24H,
    9,11-15H2,1-3H3;
    HIQVQPNQADMTSU-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4C
    CNCC4; Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c
    1)N1CCNCC1; Cn1nc(C)c(CCOc2cccnc2c3cccc(
    c3)N4CCNCC4)c1C    		 1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
    47360
    XOR    		 2 C19 H14 F6 N4 O3 InChI=1S/C19H14F6N4O3/c20
    -11-3-9(29-17-28-6-18(22,
    7-30)8-31-17)4-12(21)15(1
    1)32-13-1-2-26-16-14(13)1
    0(5-27-16)19(23,24)25/h1-
    5,30H,6-8H2,(H,26,27)(H,2
    8,29)/t18-/m1/s1;
    PYDVLJUXRPAWOU-GOSISDBHSA-N    		 c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC(CO4)(CO)F
    )F)c(c[nH]2)C(F)(F)F; c1cnc2c(c1Oc3c(cc(
    cc3F)NC4=NC[C@](CO4)(CO)F)F)c(c[nH]2)C(F
    )(F)F; OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3
    ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2; OC[C]1(
    F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)
    C(F)(F)F)c(F)c2    		 [(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
    47361
    XOS
    CHEMBL4060726    		 2 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    8-6-11(7-9-14)4-5-12-2-1-
    3-13(10-12)15(17)18/h1-10
    ,16H,(H,17,18)/b5-4+;
    KNXROYFVTYZPCH-SNAWJCMRSA-N    		 c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
    ; OC(=O)c1cccc(C=Cc2ccc(O)cc2)c1; OC(=O)
    c1cccc(/C=C/c2ccc(O)cc2)c1; c1cc(cc(c1)C
    (=O)O)C=Cc2ccc(cc2)O; c1cc(cc(c1)C(=O)O)
    /C=C/c2ccc(cc2)O    		 3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    47362
    XOT
    CHEMBL2057618
    ZINC000035923551    		 2 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c11-8(1
    2)7-5-2-3-1-4(3)6(5)9-10-
    7/h3-4H,1-2H2,(H,9,10)(H,
    11,12)/t3-,4-/m1/s1;
    CUTZNERBKDMLAP-QWWZWVQMSA-N    		 C1c2c([nH]nc2C(=O)O)C3C1C3; OC(=O)c1n[nH
    ]c2[CH]3C[CH]3Cc12; O=C(O)c1n[NH]c2C3CC3
    Cc21; C1c2c([nH]nc2C(=O)O)[C@H]3[C@@H]1C
    3; OC(=O)c1n[nH]c2[C@@H]3C[C@@H]3Cc12    		 (4aR,5aR)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid;
    MK 1903
    47363
    XOU
    CHEMBL5077486    		 2 C32 H30 N2 O4 S InChI=1S/C32H30N2O4S/c1-2
    3-12-14-24(15-13-23)20-34
    (30(35)28-18-16-27(17-19-
    28)26-10-6-3-7-11-26)32(3
    8)33-29(31(36)37)22-39-21
    -25-8-4-2-5-9-25/h2-19,29
    H,20-22H2,1H3,(H,33,38)(H
    ,36,37)/t29-/m0/s1;
    DCCZUUDOXXRWAG-LJAQVGFWSA-N    		 Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(
    =O)N[C@@H](CSCc4ccccc4)C(=O)O; N(C(NC(CS
    Cc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c
    4ccc(c3ccccc3)cc4; Cc1ccc(CN(C(=O)N[C@@H
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cc
    ccc4)cc1; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c
    3ccccc3)C(=O)NC(CSCc4ccccc4)C(=O)O; Cc1c
    cc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O
    )c3ccc(cc3)c4ccccc4)cc1    		 (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
    47364
    XOV
    CHEMBL4870918    		 2 C19 H22 Cl F N2 O4 InChI=1S/C19H22ClFN2O4/c2
    0-15-7-14(21)1-2-16(15)26
    -10-12-3-5-23(6-4-12)17(2
    4)13-8-19(9-13)11-27-18(2
    5)22-19/h1-2,7,12-13H,3-6
    ,8-11H2,(H,22,25)/t13-,19
    +;
    ZXSYTHGPTJFVMM-XVDXERDNSA-N    		 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3
    )COC(=O)N4; c1(ccc(cc1Cl)F)OCC4CCN(C(C3C
    C2(COC(=O)N2)C3)=O)CC4; Fc1ccc(OC[C@H]2C
    CN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c(
    Cl)c1; Fc1ccc(OC[CH]2CCN(CC2)C(=O)[CH]3C
    [C]4(COC(=O)N4)C3)c(Cl)c1    		 (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
    47365
    XOW
    CHEMBL5427104    		 3 C15 H13 F N4 O InChI=1S/C15H13FN4O/c16-1
    1-4-3-10(13(21)8-11)9-20-
    15-12(2-1-5-17-15)14-18-6
    -7-19-14/h1-8,21H,9H2,(H,
    17,20)(H,18,19);
    MFPPUJHTLAJSCS-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3; c1cc(c
    (nc1)NCc2ccc(cc2O)F)c3[nH]ccn3; Fc1ccc(C
    Nc2ncccc2c2ncc[NH]2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
    47366
    XOY
    CHEMBL5085156    		 2 C42 H40 Cl N3 O4 S InChI=1S/C42H40ClN3O4S/c1
    -29-11-13-30(14-12-29)24-
    46(42(50)44-39(41(48)49)2
    8-51-27-31-7-3-2-4-8-31)4
    0(47)34-15-16-35-25-45(22
    -21-33(35)23-34)26-36-9-5
    -6-10-38(36)32-17-19-37(4
    3)20-18-32/h2-20,23,39H,2
    1-22,24-28H2,1H3,(H,44,50
    )(H,48,49)/t39-/m0/s1;
    OFVMPKFGKDQYKS-KDXMTYKHSA-N    		 c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(
    N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc
    6)=O)Cl; Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)C
    CN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H]
    (CSCc6ccccc6)C(=O)O; Cc1ccc(CN(C(=O)N[CH
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c
    3)Cc5ccccc5c6ccc(Cl)cc6)cc1; Cc1ccc(CN(C
    (=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3cc
    c4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1; C
    c1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4c
    cccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(
    =O)O    		 (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
    47367
    XOZ    		 2 C20 H17 F2 N5 O3 S InChI=1S/C20H17F2N5O3S/c1
    -29-5-4-25-20(28)27-11-6-
    13(21)18(14(22)7-11)30-15
    -2-3-24-19-17(15)12(8-26-
    19)16-9-23-10-31-16/h2-3,
    6-10H,4-5H2,1H3,(H,24,26)
    (H2,25,27,28);
    GESKELIKUUWDIY-UHFFFAOYSA-N    		 COCCNC(=O)Nc1cc(c(c(c1)F)Oc2ccnc3c2c(c[n
    H]3)c4cncs4)F; COCCNC(=O)Nc1cc(F)c(Oc2cc
    nc3[nH]cc(c4scnc4)c23)c(F)c1    		 1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
    47368
    XP0
    CHEMBL3318495
    ZINC000222800142    		 4 C18 H17 N5 InChI=1S/C18H17N5/c19-18-
    21-16-15(17(22-18)23-10-4
    -5-11-23)14(12-20-16)9-8-
    13-6-2-1-3-7-13/h1-3,6-7,
    12H,4-5,10-11H2,(H3,19,20
    ,21,22);
    PFDYIZWUJSPGHR-UHFFFAOYSA-N    		 n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N;
    c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC
    4; Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCC
    C4    		 5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    47369
    XP1
    CHEMBL112322
    DB08748
    ZINC000000388582    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10(2
    )8-5-3-7(4-6-8)9(11)12/h3
    -6H,1-2H3,(H,11,12);
    YDIYEOMDOWUDTJ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(=O)O; CN(C)c1ccc(cc1)C(
    O)=O; O=C(O)c1ccc(N(C)C)cc1    		 4-(DIMETHYLAMINO)BENZOIC ACID
    47370
    XP2    		 6 C51 H93 O24 P InChI=1S/C51H93O24P/c1-4-
    7-10-13-15-17-20-22-25-35
    (53)67-29-32(70-37(55)27-
    24-19-12-9-6-3)30-69-76(6
    5,66)75-49-47(73-50-45(63
    )40(58)38(56)33(28-52)71-
    50)43(61)42(60)44(62)48(4
    9)74-51-46(64)41(59)39(57
    )34(72-51)31-68-36(54)26-
    23-21-18-16-14-11-8-5-2/h
    32-34,38-52,56-64H,4-31H2
    ,1-3H3,(H,65,66)/t32-,33-
    ,34-,38-,39-,40+,41+,42-,
    43-,44+,45+,46+,47-,48+,4
    9+,50-,51+/m1/s1;
    QGXVEMBXLAEQBM-PUGXMYIYSA-N    		 CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1
    [CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
    )[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](C
    OC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]3O)OC
    (=O)CCCCCCC; CCCCCCCCCCC(=O)OCC1C(C(C(C(
    O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCC
    CCCCCC)OC(=O)CCCCCCC)OC3C(C(C(C(O3)CO)O)
    O)O)O)O)O)O)O)O; CCCCCCCCCCC(=O)OC[C@@H]
    1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@H]([
    C@@H]([C@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@
    H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)O[C@@
    H]3[C@H]([C@H](C([C@H](O3)CO)O)O)O)O)O)O
    )O)O)O; CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC
    )COP(=O)(O)OC1C(OC2OC(COC(=O)CCCCCCCCCC)
    C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C
    (O)C1O; CCCCCCCCCCC(=O)OC[C@H](CO[P](O)(
    =O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](
    O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H
    ](O)[C@@H]1O[C@@H]3O[C@H](COC(=O)CCCCCCC
    CCC)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCC
    CCC    		 (2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate
    47371
    XP3    		 12 C16 H26 O3 InChI=1S/C16H26O3/c1-2-3-
    4-5-6-7-8-9-13-10-14(18)1
    1-16(19)15(13)12-17/h6-7,
    14,17-18H,2-5,8-12H2,1H3;
    UIYPBPASYFNZQB-UHFFFAOYSA-N    		 CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1; CCCCC
    /C=C/CCC1=C(CO)C(=O)C[C@H](O)C1; CCCCC/C
    =C/CCC1=C(C(=O)C[C@@H](C1)O)CO; CCCCCC=C
    CCC1=C(C(=O)CC(C1)O)CO    		 (5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
    47372
    XP4    		 0 C31 H60 O8 P InChI=1S/C31H61O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-30(32)37-27-29(28-38-
    40(34,35)36)39-31(33)26-2
    4-22-20-18-16-14-12-10-8-
    6-4-2/h29H,3-28H2,1-2H3,(
    H2,34,35,36)/p-1/t29-/m1/
    s1;
    OZSITQMWYBNPMW-GDLZYMKVSA-M    		 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(
    =O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[C
    @H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC
    CC; CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([
    O-])=O)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCC
    CCCCCCCCC; O=P([O-])(O)OCC(OC(=O)CCCCCCC
    CCCCCC)COC(=O)CCCCCCCCCCCCC    		 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
    47373
    XP5
    ZINC000013544783    		 14 C22 H45 N O8 P InChI=1S/C22H44NO8P/c1-6-
    8-10-12-14-21(24)28-18-20
    (31-22(25)15-13-11-9-7-2)
    19-30-32(26,27)29-17-16-2
    3(3,4)5/h20H,6-19H2,1-5H3
    /p+1/t20-/m1/s1;
    RBFSPQDASPEAID-HXUWFJFHSA-O    		 CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)
    OC(=O)CCCCCC; CCCCCCC(=O)OC[CH](CO[P](O)
    (=O)OCC[N+](C)(C)C)OC(=O)CCCCCC; O=C(OCC
    (OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)O)C
    CCCCC; CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)
    OCC[N+](C)(C)C)OC(=O)CCCCCC; CCCCCCC(=O)
    OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=
    O)CCCCCC    		 (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
    47374
    XP6
    ZINC000014448388    		 7 C10 H13 N2 O4 P InChI=1S/C10H13N2O4P/c11-
    5-4-7-6-12-8-2-1-3-9(10(7
    )8)16-17(13,14)15/h1-3,6,
    12H,4-5,11H2,(H2,13,14,15
    );
    IKQGYCWFBVEAKF-UHFFFAOYSA-N    		 c1cc2c(c(c1)OP(=O)(O)O)c(c[nH]2)CCN; NCC
    c1c[nH]c2cccc(O[P](O)(O)=O)c12    		 Norbaeocystin;
    [3-(2-azanylethyl)-1~{H}-indol-4-yl] dihydrogen phosphate
    47375
    XP7
    CHEMBL4867695    		 2 C19 H24 Cl F N2 O3 InChI=1S/C19H24ClFN2O3/c2
    0-16-11-14(21)1-4-17(16)2
    6-12-13-7-9-23(10-8-13)19
    (25)6-3-15-2-5-18(24)22-1
    5/h1,4,11,13,15H,2-3,5-10
    ,12H2,(H,22,24)/t15-/m0/s
    1;
    AKWBGFHQJGRBNZ-HNNXBMFYSA-N    		 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]
    3CCC(=O)N3; Fc1ccc(OCC2CCN(CC2)C(=O)CC[C
    H]3CCC(=O)N3)c(Cl)c1; c1cc(c(cc1F)Cl)OCC
    2CCN(CC2)C(=O)CCC3CCC(=O)N3; Fc1ccc(OCC2
    CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1;
    c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl)
    cc(cc3)F    		 (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
    47376
    XP8
    ZINC000058649916    		 6 C12 H24 N O7 P S InChI=1S/C12H24NO7PS/c1-9
    (20-21(17,18)19)11(12(15)
    16)13-10(14)7-5-3-2-4-6-8
    -22/h9,11,22H,2-8H2,1H3,(
    H,13,14)(H,15,16)(H2,17,1
    8,19)/t9-,11+/m1/s1;
    WKMFNKCCBNAWBN-KOLCDFICSA-N    		 C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=
    O)(O)O; C[CH](O[P](O)(O)=O)[CH](NC(=O)CC
    CCCCCS)C(O)=O; O=C(O)C(NC(=O)CCCCCCCS)C(
    OP(=O)(O)O)C; CC(C(C(=O)O)NC(=O)CCCCCCCS
    )OP(=O)(O)O; C[C@@H](O[P](O)(O)=O)[C@H](
    NC(=O)CCCCCCCS)C(O)=O    		 O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine
    47377
    XP9
    ZINC000058650838    		 6 C13 H26 N O7 P S InChI=1S/C13H26NO7PS/c1-1
    0(21-22(18,19)20)12(13(16
    )17)14-11(15)8-6-4-2-3-5-
    7-9-23/h10,12,23H,2-9H2,1
    H3,(H,14,15)(H,16,17)(H2,
    18,19,20)/t10-,12+/m1/s1;
    WUTPSGIFCCYDED-PWSUYJOCSA-N    		 C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)
    C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=O)CCCCC
    CCCS)OP(=O)(O)O; O=C(O)C(NC(=O)CCCCCCCCS
    )C(OP(=O)(O)O)C; C[C@@H](O[P](O)(O)=O)[C
    @H](NC(=O)CCCCCCCCS)C(O)=O; CC(C(C(=O)O)
    NC(=O)CCCCCCCCS)OP(=O)(O)O    		 O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
    47378
    XPA    		 0 C23 H44 O8 P InChI=1S/C23H45O8P/c1-3-5
    -7-9-11-13-15-17-22(24)29
    -19-21(20-30-32(26,27)28)
    31-23(25)18-16-14-12-10-8
    -6-4-2/h21H,3-20H2,1-2H3,
    (H2,26,27,28)/p-1/t21-/m1
    /s1;
    PHQFPHNJHDEXLJ-OAQYLSRUSA-M    		 CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-]
    )OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OC[C@H](
    CO[P](O)([O-])=O)OC(=O)CCCCCCCCC; O=P([O
    -])(O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCC
    CC; CCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])=
    O)OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OCC(COP
    (=O)(O)[O-])OC(=O)CCCCCCCCC    		 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
    47379
    XPB
    ZINC000098209614    		 0 C19 H23 N6 O8 P InChI=1S/C19H23N6O8P/c20-
    19-23-17-16(18(24-19)31-6
    -2-4-12(26)11-3-1-5-21-8-
    11)22-10-25(17)15-7-13(27
    )14(33-15)9-32-34(28,29)3
    0/h1,3,5,8,10,13-15,27H,2
    ,4,6-7,9H2,(H2,20,23,24)(
    H2,28,29,30)/t13-,14+,15+
    /m0/s1;
    YYZAHCOFAHEYAN-RRFJBIMHSA-N    		 c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)C
    4CC(C(O4)COP(=O)(O)O)O; O=P(O)(O)OCC4OC(
    n3cnc2c3nc(nc2OCCCC(=O)c1cccnc1)N)CC4O;
    Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([C@H]4C[C@
    H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1; c1cc(
    cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)[C@H]4
    C[C@@H]([C@H](O4)COP(=O)(O)O)O; Nc1nc(OC
    CCC(=O)c2cccnc2)c3ncn([CH]4C[CH](O)[CH](
    CO[P](O)(O)=O)O4)c3n1    		 O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate
    47380
    XPC
    ZINC000026895006    		 0 C5 H10 N2 O2 InChI=1S/C5H10N2O2/c6-4-2
    -7-1-3(4)5(8)9/h3-4,7H,1-
    2,6H2,(H,8,9)/t3-,4-/m0/s
    1;
    RMNHPXDNGOBDOT-IMJSIDKUSA-N    		 C1C(C(CN1)N)C(=O)O; N[CH]1CNC[CH]1C(O)=O
    ; C1[C@@H]([C@H](CN1)N)C(=O)O; N[C@H]1CN
    C[C@@H]1C(O)=O; O=C(O)C1CNCC1N    		 (3S,4R)-4-aminopyrrolidine-3-carboxylic acid;
    (3R,4S)-3-Aminopyrrolidine-4-carboxylic acid
    47381
    XPD
    CHEMBL4870749    		 1 C21 H20 Cl F N2 O4 InChI=1S/C21H20ClFN2O4/c2
    2-16-10-15(23)2-4-18(16)2
    8-11-13-5-7-25(8-6-13)21(
    27)14-1-3-19-17(9-14)24-2
    0(26)12-29-19/h1-4,9-10,1
    3H,5-8,11-12H2,(H,24,26);
    UUUUFICXTVCJQV-UHFFFAOYSA-N    		 c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3
    )c(cc4F)Cl; Fc1ccc(OCC2CCN(CC2)C(=O)c3cc
    c4OCC(=O)Nc4c3)c(Cl)c1; c1cc2c(cc1C(=O)N
    3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2    		 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
    47382
    XPE
    ZINC000012501520    		 0 C20 H42 O11 InChI=1S/C20H42O11/c21-1-
    3-23-5-7-25-9-11-27-13-15
    -29-17-19-31-20-18-30-16-
    14-28-12-10-26-8-6-24-4-2
    -22/h21-22H,1-20H2;
    DTPCFIHYWYONMD-UHFFFAOYSA-N    		 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O; OCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCO; O(CCOCCOCCO)
    CCOCCOCCOCCOCCOCCOCCO    		 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL;
    DECAETHYLENE GLYCOL
    47383
    XPF
    CHEMBL5095022
    DB11843
    ZINC000072316201    		 3 C18 H20 N2 O4 S2 InChI=1S/C18H20N2O4S2/c1-
    12(2)26(21,22)20-16-10-23
    -11-17(16)24-14-5-3-13(4-
    6-14)18-8-7-15(9-19)25-18
    /h3-8,12,16-17,20H,10-11H
    2,1-2H3/t16-,17+/m0/s1;
    TTYKUKSFWHEBLI-DLBZAZTESA-N    		 CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s
    3)C#N; CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1O
    c2ccc(cc2)c3sc(cc3)C#N; O=S(=O)(NC3COCC3
    Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C; CC(C)S(=O
    )(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3
    )C#N; CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2c
    cc(cc2)c3sc(cc3)C#N    		 N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide
    47384
    XPG
    CHEMBL495
    DB00770
    ZINC000003813088    		 4 C20 H34 O5 InChI=1S/C20H34O5/c1-2-3-
    6-9-15(21)12-13-17-16(18(
    22)14-19(17)23)10-7-4-5-8
    -11-20(24)25/h12-13,15-17
    ,19,21,23H,2-11,14H2,1H3,
    (H,24,25)/b13-12+/t15-,16
    +,17+,19+/m0/s1;
    GMVPRGQOIOIIMI-DWKJAMRDSA-N    		 O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC
    ; CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
    ; CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C
    @@H]1CCCCCCC(=O)O)O)O; CCCCC[C@H](O)\C=C
    \[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
    ; CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1
    CCCCCCC(O)=O    		 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid;
    Prostaglandin E1
    47385
    XPH
    CHEMBL289264
    ZINC000001656226    		 0 C8 H12 N O3 P InChI=1S/C8H12NO3P/c9-8(1
    3(10,11)12)6-7-4-2-1-3-5-
    7/h1-5,8H,6,9H2,(H2,10,11
    ,12)/t8-/m0/s1;
    FQCNOURLMNHAQN-QMMMGPOBSA-N    		 c1ccc(cc1)CC(N)P(=O)(O)O; c1ccc(cc1)C[C@
    @H](N)P(=O)(O)O; N[CH](Cc1ccccc1)[P](O)(
    O)=O; N[C@H](Cc1ccccc1)[P](O)(O)=O; O=P(
    O)(O)C(N)Cc1ccccc1    		 [(1S)-1-amino-2-phenylethyl]phosphonic acid
    47386
    XPI    		 1 C19 H20 N2 O7 S InChI=1S/C19H20N2O7S/c1-2
    5-15-10-18(27-3)17(26-2)8
    -13(15)16-9-14(19(22)28-1
    6)21-11-4-6-12(7-5-11)29(
    20,23)24/h4-10,16,21H,1-3
    H3,(H2,20,23,24)/t16-/m1/
    s1;
    UWPJANIOFXYDOC-MRXNPFEDSA-N    		 COc1cc(OC)c(cc1OC)[C@@H]2OC(=O)C(=C2)Nc3
    ccc(cc3)[S](N)(=O)=O; COc1cc(c(cc1OC)OC)
    C2C=C(C(=O)O2)Nc3ccc(cc3)S(=O)(=O)N; COc
    1cc(OC)c(cc1OC)[CH]2OC(=O)C(=C2)Nc3ccc(c
    c3)[S](N)(=O)=O; COc1cc(c(cc1OC)OC)[C@H]
    2C=C(C(=O)O2)Nc3ccc(cc3)S(=O)(=O)N    		 4-[[(2~{R})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{H}-furan-4-yl]amino]benzenesulfonamide
    47387
    XPJ
    CHEMBL1435334
    ZINC000003831028    		 1 C7 H17 N O5 InChI=1S/C7H17NO5/c1-8-2-
    4(10)6(12)7(13)5(11)3-9/h
    4-13H,2-3H2,1H3/t4-,5+,6-
    ,7+/m0/s1;
    MBBZMMPHUWSWHV-BNHYGAARSA-N    		 CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO; C
    NC[CH](O)[CH](O)[CH](O)[CH](O)CO; CNC[C@
    @H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O; CNC
    C(C(C(C(CO)O)O)O)O; C(C(O)CO)(C(C(CNC)O)
    O)O    		 1-deoxy-1-(methylamino)-D-allitol;
    N-Methyl-D-glucamine
    47388
    XPK    		 6 C23 H35 N O2 InChI=1S/C23H35NO2/c1-15(
    24-4)19-7-8-20-18-6-5-16-
    13-17(26-14-25)9-11-22(16
    ,2)21(18)10-12-23(19,20)3
    /h14-21H,5-13H2,1-3H3/t15
    -,16+,17+,18+,19+,20-,21+
    ,22+,23-/m1/s1;
    YWSGHBLCVWYPMV-GNHYYDODSA-N    		 C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O; C[C@H
    ]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC
    [C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]#
    [C-]; C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2
    [C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC
    [C@]12C)OC=O; CC(C1CCC2C1(CCC3C2CCC4C3(C
    CC(C4)OC=O)C)C)[N+]#[C-]; [C-]#[N+]C(C)C
    1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O    		 [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium
    47389
    XPL
    ZINC000098209615    		 0 C12 H24 N4 O3 InChI=1S/C12H24N4O3/c1-7-
    6-9(14)16-10(7)11(17)15-5
    -3-2-4-8(13)12(18)19/h7-1
    0,16H,2-6,13-14H2,1H3,(H,
    15,17)(H,18,19)/t7-,8+,9-
    ,10-/m1/s1;
    BUXWWMHLAXRADI-UTINFBMNSA-N    		 CC1CC(NC1C(=O)NCCCCC(C(=O)O)N)N; C[CH]1C
    [CH](N)N[CH]1C(=O)NCCCC[CH](N)C(O)=O; C[
    C@@H]1C[C@@H](N[C@H]1C(=O)NCCCC[C@@H](C(
    =O)O)N)N; C[C@@H]1C[C@H](N)N[C@H]1C(=O)N
    CCCC[C@H](N)C(O)=O; O=C(NCCCCC(C(=O)O)N)
    C1NC(N)CC1C    		 N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine;
    4-amino reduced pyrrolysine
    47390
    XPM
    ZINC000059439059    		 2 C17 H32 O4 InChI=1S/C17H32O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15(16(18)19)17(20)21/h1
    5H,2-14H2,1H3,(H,18,19)(H
    ,20,21);
    SMTKGALBDOEZCA-UHFFFAOYSA-N    		 O=C(O)C(C(=O)O)CCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCC(C(=O)O)C(=O)O; CCCCCCCCCCCCCCC(C(
    O)=O)C(O)=O    		 tetradecylpropanedioic acid
    47391
    XPN
    CHEMBL4634002    		 5 C11 H15 N2 O4 P InChI=1S/C11H15N2O4P/c1-1
    2-6-5-8-7-13-9-3-2-4-10(1
    1(8)9)17-18(14,15)16/h2-4
    ,7,12-13H,5-6H2,1H3,(H2,1
    4,15,16);
    WTPBXXCVZZZXKR-UHFFFAOYSA-N    		 CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12; CNCC
    c1c[nH]c2c1c(ccc2)OP(=O)(O)O    		 Baeocystin;
    [3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
    47392
    XPO    		 6 C H3 O5 P InChI=1S/CH3O5P/c2-1-6-7(
    3,4)5/h1H,(H2,3,4,5);
    TVISEJUYYBUVNV-UHFFFAOYSA-N    		 C(=O)OP(=O)(O)O; O[P](O)(=O)OC=O formyl phosphate
    47393
    XPP    		 0 C31 H41 N11 O6 ;
    		 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c
    3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(
    C)C)C; CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)
    c2[n](C)cc(NC(=O)c3cc(NC(=O)c4ncc[n]4C)c
    [n]3C)c2O)c[n]1C    		 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE;
    IMPYHPPYBETADP
    47394
    XPR
    ZINC000098209616    		 0 C9 H15 N O6 S InChI=1S/C9H15NO6S/c11-9(
    12)8-3-5-1-2-6(4-7(5)10-8
    )16-17(13,14)15/h5-8,10H,
    1-4H2,(H,11,12)(H,13,14,1
    5)/t5-,6+,7-,8-/m0/s1;
    LLXVNHJENHJBBL-YWIQKCBGSA-N    		 C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)
    OS(=O)(=O)O; C1CC(CC2C1CC(N2)C(=O)O)OS(=
    O)(=O)O; OC(=O)[CH]1C[CH]2CC[CH](C[CH]2N
    1)O[S](O)(=O)=O; OC(=O)[C@@H]1C[C@@H]2CC
    [C@H](C[C@@H]2N1)O[S](O)(=O)=O; O=S(=O)(
    O)OC1CCC2CC(C(=O)O)NC2C1    		 (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid
    47395
    XPS    		 0 C7 H17 N O5 InChI=1S/C7H17NO5/c1-8-2-
    4(10)6(12)7(13)5(11)3-9/h
    4-13H,2-3H2,1H3/t4-,5+,6+
    ,7-/m1/s1;
    MBBZMMPHUWSWHV-JRTVQGFMSA-N    		 CNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO;
    C(C(O)CO)(C(C(O)CNC)O)O; CNC[C@H]([C@@H
    ]([C@@H]([C@H](CO)O)O)O)O; CNC[CH](O)[CH
    ](O)[CH](O)[CH](O)CO; CNCC(C(C(C(CO)O)O)
    O)O    		 6-deoxy-6-(methylamino)-D-galactitol
    47396
    XPT
    ZINC000103561531    		 2 C9 H21 Cl S InChI=1S/C9H21ClS/c1-4-7-
    11(10,8-5-2)9-6-3/h4-9H2,
    1-3H3;
    OKMMYIYQBZXYLN-UHFFFAOYSA-N    		 CCC[S](Cl)(CCC)CCC; ClS(CCC)(CCC)CCC; CC
    CS(CCC)(CCC)Cl    		 1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
    47397
    XPU    		 12 C13 H20 B N O4 S InChI=1S/C13H20BNO4S/c1-9
    -8-10(6-7-11(9)20(15,16)1
    7)14-18-12(2,3)13(4,5)19-
    14/h6-8H,1-5H3,(H2,15,16,
    17);
    YPRROIPUQWCHFZ-UHFFFAOYSA-N    		 B1(OC(C(O1)(C)C)(C)C)c2ccc(c(c2)C)S(=O)(
    =O)N; Cc1cc(ccc1[S](N)(=O)=O)B2OC(C)(C)C
    (C)(C)O2; CC1(C)OB(OC1(C)C)c1ccc(c(C)c1)
    S(N)(=O)=O    		 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
    47398
    XPV
    CHEMBL4860222    		 1 C16 H12 O3 InChI=1S/C16H12O3/c17-16(
    18)9-13-10-19-15-8-12(6-7
    -14(13)15)11-4-2-1-3-5-11
    /h1-8,10H,9H2,(H,17,18);
    UIXZLSWUYGJHOL-UHFFFAOYSA-N    		 OC(=O)Cc1coc2cc(ccc12)c3ccccc3; c1ccc(cc
    1)c2ccc3c(c2)occ3CC(=O)O; O=C(O)Cc1coc2c
    c(ccc12)c3ccccc3    		 (6-phenyl-1-benzofuran-3-yl)acetic acid
    47399
    XPW
    CHEMBL4470585
    DB16033    		 8 C25 H28 N6 O3 InChI=1S/C25H28N6O3/c1-23
    (2,33)20-11-28-21(12-27-2
    0)31-15-25(34-22(31)32)8-
    4-7-24(3,13-25)14-30-16-2
    9-18-6-5-17(10-26)9-19(18
    )30/h5-6,9,11-12,16,33H,4
    ,7-8,13-15H2,1-3H3/t24-,2
    5-/m0/s1;
    URCMKDJBULWNAI-DQEYMECFSA-N    		 CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4c
    cc(C#N)cc43)C2)OC1=O; C[C@@]1(CCC[C@]2(C
    1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c
    4cc(cc5)C#N; CC(C)(O)c1cnc(cn1)N2C[C@@]3
    (CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O
    ; CC1(CCCC2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)
    (C)O)Cn4cnc5c4cc(cc5)C#N; CC(C)(O)c1cnc(
    cn1)N2C[C]3(CCC[C](C)(Cn4cnc5ccc(cc45)C#
    N)C3)OC2=O    		 1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile;
    GSK2798745
    47400
    XPX    		 1 C53 H99 O23 P InChI=1S/C53H99O23P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-38(56)69-33-35
    (71-39(57)30-28-26-24-22-
    20-18-16-14-12-10-8-6-4-2
    )34-70-77(67,68)76-51-49(
    74-52-47(65)42(60)40(58)3
    6(31-54)72-52)45(63)44(62
    )46(64)50(51)75-53-48(66)
    43(61)41(59)37(32-55)73-5
    3/h35-37,40-55,58-66H,3-3
    4H2,1-2H3,(H,67,68)/t35-,
    36-,37-,40-,41-,42+,43+,4
    4-,45-,46+,47+,48+,49-,50
    -,51-,52-,53-/m1/s1;
    XGAHMXUNNQXCDP-FKPQOHGQSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    [CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[
    CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[
    CH](CO)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](C
    O[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](
    CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@
    @H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCC
    CCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(
    =O)(O)OC3C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)
    C(O)C3OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC
    1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)
    OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@
    ](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1
    O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O
    )O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC    		 (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]PROPAN E-1,2-DIYL DIHEXADECANOATE;
    2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL
    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).