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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    44401 YMS 1 C26 H39 N3 O8 S InChI=1S/C26H39N3O8S/c1-1
    6(2)14-21(24(31)28-22(25(
    32)38(34,35)36)15-19-12-1
    3-27-23(19)30)29-26(33)37
    -20-10-8-18(9-11-20)17-6-
    4-3-5-7-17/h3-7,16,18-22,
    25,32H,8-15H2,1-2H3,(H,27
    ,30)(H,28,31)(H,29,33)(H,
    34,35,36)/t18-,19-,20-,21
    -,22-,25+/m0/s1;
    GQBZOCZYIKJBAR-JACXQYEBSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3cccc
    c3; CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC
    1)c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2
    )c3ccccc3; CC(C)C[CH](NC(=O)O[CH]1CC[CH]
    (CC1)c2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[
    CH](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC1CCC
    (CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=
    O)(=O)O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44402 YMT 1 C22 H17 Cl N2 O2 InChI=1S/C22H17ClN2O2/c1-
    14-7-8-17(20(23)9-14)16-1
    0-18(22(26)27)19-13-25(24
    -21(19)11-16)12-15-5-3-2-
    4-6-15/h2-11,13H,12H2,1H3
    ,(H,26,27);
    DUZNKLSIWRLVOS-UHFFFAOYSA-N    		 Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2
    )C(O)=O; O=C(O)c1cc(cc2nn(cc12)Cc1ccccc1
    )c1ccc(C)cc1Cl; Cc1ccc(c(c1)Cl)c2cc(c3cn
    (nc3c2)Cc4ccccc4)C(=O)O    		 (6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid
    44403 YMU 1 C18 H19 Cl N4 O3 S InChI=1S/C18H19ClN4O3S/c1
    9-14-2-1-11-4-15(5-12(11)
    3-14)21-18-20-6-13-7-23(8
    -17(13)22-18)27(24,25)16-
    9-26-10-16/h1-3,6,15-16H,
    4-5,7-10H2,(H,20,21,22)/t
    15-/m0/s1;
    MGCMXBWEEHFPAH-HNNXBMFYSA-N    		 Clc1ccc2C[C@H](Cc2c1)Nc3ncc4CN(Cc4n3)[S]
    (=O)(=O)C5COC5; c1cc2c(cc1Cl)C[C@@H](C2)
    Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5; Clc1c
    cc2C[CH](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(=
    O)C5COC5; c1cc2c(cc1Cl)CC(C2)Nc3ncc4c(n3
    )CN(C4)S(=O)(=O)C5COC5; O=S(=O)(N1Cc2nc(
    NC3Cc4ccc(Cl)cc4C3)ncc2C1)C1COC1    		 N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
    44404 YMV 1 C26 H39 N3 O8 S InChI=1S/C26H39N3O8S/c1-1
    6(2)14-21(24(31)28-22(25(
    32)38(34,35)36)15-19-12-1
    3-27-23(19)30)29-26(33)37
    -20-10-8-18(9-11-20)17-6-
    4-3-5-7-17/h3-7,16,18-22,
    25,32H,8-15H2,1-2H3,(H,27
    ,30)(H,28,31)(H,29,33)(H,
    34,35,36)/t18-,19-,20-,21
    -,22-,25-/m0/s1;
    GQBZOCZYIKJBAR-GAJBLSCZSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3cccc
    c3; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)
    (=O)O)NC(=O)OC2CCC(CC2)c3ccccc3; CC(C)C[
    CH](NC(=O)O[CH]1CC[CH](CC1)c2ccccc2)C(=O
    )N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
    ; CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC1)
    c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C
    @@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC1CC
    C(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44405 YMW 1 C17 H13 Cl N4 O InChI=1S/C17H13ClN4O/c1-2
    -21-10-14-13-6-5-11(18)8-
    15(13)22(17(23)16(14)20-2
    1)12-4-3-7-19-9-12/h3-10H
    ,2H2,1H3;
    HTOSXLRRHMIOAU-UHFFFAOYSA-N    		 CCn1cc2c3ccc(Cl)cc3N(C(=O)c2n1)c4cccnc4;
    CCn1cc-2c(n1)C(=O)N(c3c2ccc(c3)Cl)c4ccc
    nc4    		 7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one
    44406 YMX
    CHEMBL1983268
    DB11986
    ZINC000043204146    		 2 C31 H34 F2 N6 O2 InChI=1S/C31H34F2N6O2/c1-
    38-8-10-39(11-9-38)25-3-4
    -26(29(19-25)34-24-6-12-4
    1-13-7-24)31(40)35-30-27-
    17-20(2-5-28(27)36-37-30)
    14-21-15-22(32)18-23(33)1
    6-21/h2-5,15-19,24,34H,6-
    14H2,1H3,(H2,35,36,37,40);
    HAYYBYPASCDWEQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4
    c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F; CN1CCN(
    CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(
    F)c5)cc34)c(NC6CCOCC6)c2; c6c4N=N\C(=N\C
    (=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(
    Cc5cc(F)cc(F)c5)c6    		 Entrectinib
    44407 YMY 1 C24 H43 N3 O8 S InChI=1S/C24H43N3O8S/c1-4
    -5-16-6-8-17(9-7-16)14-35
    -24(31)27-19(12-15(2)3)22
    (29)26-20(23(30)36(32,33)
    34)13-18-10-11-25-21(18)2
    8/h15-20,23,30H,4-14H2,1-
    3H3,(H,25,28)(H,26,29)(H,
    27,31)(H,32,33,34)/t16-,1
    7-,18-,19-,20-,23+/m0/s1;
    ZJKUZJJPWZXFHP-LLQGSFPOSA-N    		 CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CCC(CC1)CO
    C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(
    =O)(=O)O; CCC[CH]1CC[CH](CC1)COC(=O)N[CH
    ](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O
    )[S](O)(=O)=O; CCCC1CCC(CC1)COC(=O)N[C@@
    H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C
    (O)S(=O)(=O)O; CCC[C@H]1CC[C@@H](CC1)COC
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)[C@H](O)[S](O)(=O)=O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44408 YMZ
    CHEMBL411329
    ZINC000000897089    		 33 C17 H16 F6 N2 O InChI=1S/C17H16F6N2O/c18-
    16(19,20)11-5-3-4-9-10(15
    (26)12-6-1-2-7-24-12)8-13
    (17(21,22)23)25-14(9)11/h
    3-5,8,12,15,24,26H,1-2,6-
    7H2/t12-,15+/m0/s1;
    XEEQGYMUWCZPDN-SWLSCSKDSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3
    CCCCN3)O; c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F
    )(F)F)[C@H]([C@@H]3CCCCN3)O; O[CH]([CH]1
    CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F;
    O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(
    F)(F)F)C(F)(F)F    		 (11R,12S)- Mefloquine
    44409 YN0 1 C38 H49 N5 O4 InChI=1S/C38H49N5O4/c1-23
    -34(24(2)47-41-23)25-15-2
    0-31-30(21-25)40-35(43(31
    )28-18-16-27(17-19-28)39-
    36(45)46-38(6,7)8)32-13-1
    0-14-33(44)42(32)29-12-9-
    11-26(22-29)37(3,4)5/h9,1
    1-12,15,20-22,27-28,32H,1
    0,13-14,16-19H2,1-8H3,(H,
    39,45)/t27-,28+,32-/m0/s1;
    XCKDYTZQUKRVJL-NGKQEFFVSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)N
    C(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5c6cccc(c
    6)C(C)(C)C; Cc1onc(C)c1c2ccc3n([CH]4CC[C
    H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC
    (=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(on1)C)c
    2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C
    )C5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1onc(
    C)c1c2ccc3n([C@@H]4CC[C@@H](CC4)NC(=O)OC
    (C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5c6cccc(
    c6)C(C)(C)C; Cc1noc(C)c1c1cc2nc(C3CCCC(=
    O)N3c3cc(ccc3)C(C)(C)C)n(C3CCC(NC(=O)OC(
    C)(C)C)CC3)c2cc1    		 tert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate
    44410 YN1 1 C24 H43 N3 O8 S InChI=1S/C24H43N3O8S/c1-4
    -5-16-6-8-17(9-7-16)14-35
    -24(31)27-19(12-15(2)3)22
    (29)26-20(23(30)36(32,33)
    34)13-18-10-11-25-21(18)2
    8/h15-20,23,30H,4-14H2,1-
    3H3,(H,25,28)(H,26,29)(H,
    27,31)(H,32,33,34)/t16-,1
    7-,18-,19-,20-,23-/m0/s1;
    ZJKUZJJPWZXFHP-LZVKGNEYSA-N    		 CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CCC(CC1)CO
    C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(
    =O)(=O)O; CCC[CH]1CC[CH](CC1)COC(=O)N[CH
    ](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O
    )[S](O)(=O)=O; CCCC1CCC(CC1)COC(=O)N[C@@
    H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C
    (O)S(=O)(=O)O; CCC[C@H]1CC[C@@H](CC1)COC
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)[C@@H](O)[S](O)(=O)=O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44411 YN2 1 C25 H24 N6 O2 InChI=1S/C25H24N6O2/c26-1
    4-18-3-1-17(2-4-18)5-8-24
    (32)30-11-9-20-15-31(16-2
    1(20)10-12-30)25(33)19-6-
    7-22-23(13-19)28-29-27-22
    /h1-8,13,20-21H,9-12,15-1
    6H2,(H,27,28,29);
    FGNLTQZWSNNXOI-UHFFFAOYSA-N    		 c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4
    ccc5c(c4)nn[nH]5)C#N; O=C(\C=C\c1ccc(cc1
    )C#N)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4cc
    c5[nH]nnc5c4; c1cc(ccc1/C=C/C(=O)N2CC[C@
    @H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH
    ]5)C#N; O=C(C=Cc1ccc(cc1)C#N)N2CC[CH]3CN
    (C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4; N#Cc1c
    cc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1
    cc2nn[NH]c2cc1    		 4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile
    44412 YN3 2 C28 H35 N7 O3 InChI=1S/C28H35N7O3/c1-6-
    23(36)29-20-14-12-19(13-1
    5-20)26(37)31-25-21-16-35
    (28(2,3)24(21)32-33-25)27
    (38)30-22(17-34(4)5)18-10
    -8-7-9-11-18/h7-15,22H,6,
    16-17H2,1-5H3,(H,29,36)(H
    ,30,38)(H2,31,32,33,37)/t
    22-/m1/s1;
    VWSDWOYFAZHKHK-JOCHJYFZSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(
    =O)N[C@H](CN(C)C)c4ccccc4)C3(C)C; CCC(=O
    )Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(
    =O)NC(CN(C)C)c4ccccc4)(C)C; CCC(=O)Nc1cc
    c(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)N[C
    @H](CN(C)C)c4ccccc4)(C)C; CCC(=O)Nc1ccc(
    cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)
    C)c4ccccc4)C3(C)C    		 ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
    44413 YN4
    CHEMBL4172252
    ZINC000584905734    		 4 C25 H27 N5 O3 S InChI=1S/C25H27N5O3S/c1-2
    -32-25(31)21-16-28-22-6-5
    -19(14-20(22)24(21)34-13-
    3-8-26)33-17-18-4-7-23(29
    -15-18)30-11-9-27-10-12-3
    0/h4-7,14-16,27H,2-3,9-13
    ,17H2,1H3;
    BOXNSEIJTUHQDY-UHFFFAOYSA-N    		 CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc
    3)N4CCNCC4; CCOC(=O)c1cnc2ccc(OCc3ccc(nc
    3)N4CCNCC4)cc2c1SCCC#N    		 ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)
    44414 YN5 1 C32 H36 N4 O5 InChI=1S/C32H36N4O5/c1-19
    -31(20(2)41-34-19)21-7-13
    -26-25(17-21)33-32(36(26)
    22-8-11-24(38-3)12-9-22)2
    7-5-4-6-30(37)35(27)23-10
    -14-28-29(18-23)40-16-15-
    39-28/h7,10,13-14,17-18,2
    2,24,27H,4-6,8-9,11-12,15
    -16H2,1-3H3/t22-,24+,27-/
    m0/s1;
    ZVVSHSLAQZHUJM-LLGBQNBKSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O
    C)C5CCCC(=O)N5c6ccc7c(c6)OCCO7; CO[C@H]1
    CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)
    [C@@H]5CCCC(=O)N5c6ccc7OCCOc7c6; Cc1c(c(
    on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H
    ]5CCCC(=O)N5c6ccc7c(c6)OCCO7; CO[CH]1CC[
    CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]
    5CCCC(=O)N5c6ccc7OCCOc7c6; Cc1noc(C)c1c1
    cc2nc(C3CCCC(=O)N3c3ccc4OCCOc4c3)n(C3CCC
    (OC)CC3)c2cc1    		 (6S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    44415 YN6 1 C12 H12 N4 O3 S InChI=1S/C12H12N4O3S/c13-
    12(18)8-4-5-16(8)10(17)6-
    19-9-3-1-2-7-11(9)15-20-1
    4-7/h1-3,8H,4-6H2,(H2,13,
    18);
    QZQZTDCEGPSUMN-UHFFFAOYSA-N    		 NC(=O)[CH]1CCN1C(=O)COc2cccc3nsnc23; NC(
    =O)[C@@H]1CCN1C(=O)COc2cccc3nsnc23; c1cc
    2c(c(c1)OCC(=O)N3CCC3C(=O)N)nsn2; NC(=O)
    C1CCN1C(=O)COc1cccc2nsnc12; c1cc2c(c(c1)
    OCC(=O)N3CC[C@H]3C(=O)N)nsn2    		 (2R)-1-{[(2,1,3-benzothiadiazol-4-yl)oxy]acetyl}azetidine-2-carboxamide
    44416 YN7
    CHEMBL5279363    		 4 C29 H28 Cl F3 N8 O4 InChI=1S/C29H28ClF3N8O4/c
    1-13-10-38(2)6-7-40(13)19
    -9-17(22(30)26(33)36-19)3
    5-20(42)12-39-11-16(14-8-
    15(27(34)44)25(43)24(32)2
    3(14)31)21-28(39)37-18-4-
    3-5-41(18)29(21)45/h8-9,1
    1,13,43H,3-7,10,12H2,1-2H
    3,(H2,34,44)(H,35,36,42)/
    t13-/m0/s1;
    LGAFZGSECXDYIR-ZDUSSCGKSA-N    		 CN1CC(C)N(CC1)c1nc(F)c(Cl)c(NC(=O)Cn2cc(
    c3cc(C(N)=O)c(O)c(F)c3F)c3C(=O)N4CCCC4=N
    c32)c1; C[C@H]1CN(CCN1c2cc(c(c(n2)F)Cl)N
    C(=O)Cn3cc(c4c3N=C5CCCN5C4=O)c6cc(c(c(c6
    F)F)O)C(=O)N)C; C[CH]1CN(C)CCN1c2cc(NC(=
    O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N
    6CCCC6=Nc35)c(Cl)c(F)n2; C[C@H]1CN(C)CCN
    1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4
    F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2; CC1CN
    (CCN1c2cc(c(c(n2)F)Cl)NC(=O)Cn3cc(c4c3N=
    C5CCCN5C4=O)c6cc(c(c(c6F)F)O)C(=O)N)C    		 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide
    44417 YN8 1 C19 H14 Cl F N4 O InChI=1S/C19H14ClFN4O/c1-
    24-9-12-11-7-14(21)13(20)
    8-16(11)25(19(26)18(12)23
    -24)15-3-2-6-22-17(15)10-
    4-5-10/h2-3,6-10H,4-5H2,1
    H3;
    LJPOSFHRBZRBMV-UHFFFAOYSA-N    		 Cn1cc2c3cc(F)c(Cl)cc3N(C(=O)c2n1)c4cccnc
    4C5CC5; Cn1cc-2c(n1)C(=O)N(c3c2cc(c(c3)C
    l)F)c4cccnc4C5CC5    		 7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one
    44418 YN9
    CHEMBL2058533
    ZINC000081213892    		 4 C23 H21 F O3 InChI=1S/C23H21FO3/c1-16-
    2-7-18(8-3-16)22-12-9-20(
    24)14-19(22)15-27-21-10-4
    -17(5-11-21)6-13-23(25)26
    /h2-5,7-12,14H,6,13,15H2,
    1H3,(H,25,26);
    LPGBXHWIQNZEJB-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)c
    c3; Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(
    =O)O)F; Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc
    1)CCC(=O)O    		 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
    44419 YNA
    CHEMBL5267067    		 1 C21 H15 Cl N6 O3 InChI=1S/C21H15ClN6O3/c1-
    27-11-25-20-19(21(27)31)1
    4(12-2-3-17(29)13(6-12)7-
    23)9-28(20)10-18(30)26-16
    -4-5-24-8-15(16)22/h2-6,8
    -9,11,29H,10H2,1H3,(H,24,
    26,30);
    OMQBAUBAIKPPEO-UHFFFAOYSA-N    		 CN1C=Nc2c(c(cn2CC(=O)Nc3ccncc3Cl)c4ccc(c
    (c4)C#N)O)C1=O; CN1C=Nc2n(CC(=O)Nc3ccncc
    3Cl)cc(c4ccc(O)c(c4)C#N)c2C1=O; Clc1cncc
    c1NC(=O)Cn1cc(c2c1N=CN(C)C2=O)c1ccc(O)c(
    C#N)c1    		 N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
    44420 YNB 1 C22 H22 F3 N7 O4 InChI=1S/C22H22F3N7O4/c1-
    13-8-16(36-22(23,24)25)3-
    2-14(13)12-35-21(34)31-6-
    7-32-15(10-31)9-18(28-32)
    20(33)30-5-4-17-19(11-30)
    27-29-26-17/h2-3,8-9H,4-7
    ,10-12H2,1H3,(H,26,27,29);
    ADUKTAWVTISOHD-UHFFFAOYSA-N    		 Cc1cc(ccc1COC(=O)N2CCn3c(cc(n3)C(=O)N4CC
    c5c(nn[nH]5)C4)C2)OC(F)(F)F; Cc1cc(OC(F)
    (F)F)ccc1COC(=O)N2CCn3nc(cc3C2)C(=O)N4CC
    c5[nH]nnc5C4; FC(F)(F)Oc1ccc(COC(=O)N2Cc
    3cc(nn3CC2)C(=O)N2CCc3[NH]nnc3C2)c(C)c1    		 [2-methyl-4-(trifluoromethoxy)phenyl]methyl (8R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
    44421 YNC
    ZINC000205597055    		 15 C35 H58 N7 O17 P3 S InChI=1S/C35H58N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-26(44)63-19-18-37-
    25(43)16-17-38-33(47)30(4
    6)35(2,3)21-56-62(53,54)5
    9-61(51,52)55-20-24-29(58
    -60(48,49)50)28(45)34(57-
    24)42-23-41-27-31(36)39-2
    2-40-32(27)42/h1,22-24,28
    -30,34,45-46H,5-21H2,2-3H
    3,(H,37,43)(H,38,47)(H,51
    ,52)(H,53,54)(H2,36,39,40
    )(H2,48,49,50)/t24-,28-,2
    9-,30+,34-/m1/s1;
    YPDKCQHYDROOAS-QSGBVPJFSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)CCCCCCCCCCCC#C)O; CC(C)(COP(=O
    )(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(
    =O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O; CC
    (C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](
    [CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc2
    3)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC
    CCC#C; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)C
    OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)
    N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C; CC(C)
    (CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC
    CCCCCCC#C    		 TETRADEC-13-YNOIC ACID - COA THIOESTER
    44422 YND
    CHEMBL5266535    		 1 C14 H12 Cl N5 O2 InChI=1S/C14H12ClN5O2/c1-
    19-8-17-13-9(14(19)22)3-5
    -20(13)7-12(21)18-11-2-4-
    16-6-10(11)15/h2-6,8H,7H2
    ,1H3,(H,16,18,21);
    KGIZMIOMJSGVEF-UHFFFAOYSA-N    		 CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O; CN
    1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O; Clc1
    cnccc1NC(=O)Cn1ccc2c1N=CN(C)C2=O    		 N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
    44423 YNE
    CHEMBL3237438
    ZINC000095921427    		 3 C22 H25 N5 O2 S InChI=1S/C22H25N5O2S/c1-1
    3-17(14(2)27(3)26-13)12-1
    9-24-25-22(29-19)21-20(28
    -15-8-10-23-11-9-15)16-6-
    4-5-7-18(16)30-21/h4-7,15
    ,23H,8-12H2,1-3H3;
    XZORQADPEUSNQJ-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3
    )OC5CCNCC5; n1n(c(c(c1C)Cc2nnc(o2)c5sc3c
    cccc3c5OC4CCNCC4)C)C; Cn1nc(C)c(Cc2oc(nn
    2)c3sc4ccccc4c3OC5CCNCC5)c1C    		 2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
    44424 YNF 2 C17 H25 Cl N2 O3 S2 InChI=1S/C17H25ClN2O3S2/c
    1-2-3-9-20-17(21)13-10-16
    (25(19,22)23)14(18)11-15(
    13)24-12-7-5-4-6-8-12/h10
    -12H,2-9H2,1H3,(H,20,21)(
    H2,19,22,23);
    WZHPNNQXMINMAU-UHFFFAOYSA-N    		 CCCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=
    O)N; CCCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S
    ](N)(=O)=O    		 ~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide
    44425 YNG 1 C42 H38 N12 O8 InChI=1S/C42H38N12O8/c1-1
    6-11-45-30-25(55)10-24-27
    (26(16)30)17(12-51-15-48-
    38(43)31-39(51)47-14-46-3
    1)13-54(24)41(59)23-9-20-
    18-4-6-52(32(18)34(56)36(
    61-2)28(20)50-23)40(58)22
    -8-21-19-5-7-53(42(44)60)
    33(19)35(57)37(62-3)29(21
    )49-22/h8-11,14-15,17,45,
    49-50,55-57H,4-7,12-13,43
    H2,1-3H3,(H2,44,60)/t17-/
    m1/s1;
    NZVDCTGEHMJZMN-QGZVFWFLSA-N    		 COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5
    c6cc([nH]c6c(OC)c(O)c45)C(=O)N7C[C@@H](C
    n8cnc(N)c9ncnc89)c%10c7cc(O)c%11[nH]cc(C
    )c%10%11)C(N)=O; Cc1c[nH]c2c1c3c(cc2O)N(
    CC3Cn4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c(
    c7[nH]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[
    nH]9)OC)O)N(CC2)C(=O)N; COc1c(O)c2N(CCc2
    c3cc([nH]c13)C(=O)N4CCc5c6cc([nH]c6c(OC)
    c(O)c45)C(=O)N7C[CH](Cn8cnc(N)c9ncnc89)c
    %10c7cc(O)c%11[nH]cc(C)c%10%11)C(N)=O; N
    C=1N=CN(CC2CN(c3cc(O)c4[NH]cc(C)c4c32)C(
    =O)c2cc3c([NH]2)c(OC)c(O)c2c3CCN2C(=O)c2
    [NH]c3c(OC)c(O)c4c(CCN4C(N)=O)c3c2)C2=NC
    =NC2=1; Cc1c[nH]c2c1c3c(cc2O)N(C[C@H]3Cn
    4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c(c7[nH
    ]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[nH]9)
    OC)O)N(CC2)C(=O)N    		 7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide
    44426 YNH 1 C24 H31 N3 O4 InChI=1S/C24H31N3O4/c1-5-
    26-10-12-27(13-11-26)21-8
    -7-19(24(29)30-4)15-20(21
    )25-23(28)16-31-22-9-6-17
    (2)14-18(22)3/h6-9,14-15H
    ,5,10-13,16H2,1-4H3,(H,25
    ,28);
    CPGGKKARFZXWMR-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3
    C)C(=O)OC; CCN1CCN(CC1)c2ccc(cc2NC(=O)CO
    c3ccc(cc3C)C)C(=O)OC    		 methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate
    44427 YNI 1 C21 H22 Cl N5 O2 InChI=1S/C21H22ClN5O2/c1-
    21(2,3)14-6-13(9-23)15(22
    )7-18(14)29-11-19-24-10-1
    7(27(19)4)16-8-20(28-5)26
    -12-25-16/h6-8,10,12H,11H
    2,1-5H3;
    MHARPWJFOLFXQR-UHFFFAOYSA-N    		 CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(ncn3)
    OC)Cl)C#N; Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C
    (C)(C)C)c1cc(OC)ncn1; COc1cc(ncn1)c2cnc(
    COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C    		 5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-yl]methoxy}benzonitrile
    44428 YNJ 1 C25 H34 Cl2 O4 InChI=1S/C25H34Cl2O4/c1-2
    -3-13-25(18-10-7-8-11-18)
    16-17-15-19(22(26)23(27)2
    1(17)24(25)30)31-14-9-5-4
    -6-12-20(28)29/h15,18H,2-
    14,16H2,1H3,(H,28,29)/t25
    -/m0/s1;
    FIDRMVPJOHBYQH-VWLOTQADSA-N    		 CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCC
    C(=O)O)C3CCCC3; CCCCC1(Cc2cc(c(c(c2C1=O)
    Cl)Cl)OCCCCCCC(=O)O)C3CCCC3; CCCC[C]1(Cc
    2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCC
    C3; CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c
    (Cl)c2C1=O)C3CCCC3; O=C(O)CCCCCCOc1cc2CC
    (CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1    		 7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid
    44429 YNK 3 C23 H26 F3 N6 O P InChI=1S/C23H26F3N6OP/c1-
    22(2)8-7-14(10-30-22)31-2
    1-29-12-17(23(24,25)26)18
    (32-21)16-11-28-19-15(16)
    6-5-13(9-27)20(19)34(3,4)
    33/h5-6,11-12,14,28,30H,7
    -8,10H2,1-4H3,(H,29,31,32
    )/t14-/m0/s1;
    JDJOUBVVSQDIRC-AWEZNQCLSA-N    		 CC1(CC[C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3
    ccc(c4P(=O)(C)C)C#N)C(F)(F)F)C; CC1(C)CC
    [C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#
    N)c4[P](C)(C)=O)C(F)(F)F; CC1(C)CC[CH](C
    N1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#N)c4[P](
    C)(C)=O)C(F)(F)F; CC1(CCC(CN1)Nc2ncc(c(n
    2)c3c[nH]c4c3ccc(c4P(=O)(C)C)C#N)C(F)(F)
    F)C    		 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile
    44430 YNL
    CHEMBL1201372
    ZINC000005846956    		 2 C17 H15 Cl F N3 O InChI=1S/C17H15ClFN3O/c18
    -11-5-6-15-13(9-11)17(12-
    3-1-2-4-14(12)19)21-10-16
    (23)22(15)8-7-20/h1-6,9H,
    7-8,10,20H2;
    MVAUDJDXZPBWOW-UHFFFAOYSA-N    		 Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21;
    c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN
    )F; NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc
    13    		 (5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
    44431 YNM
    ZINC000001846559    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-11-
    9(10(13)14)6-7-2-4-8(12)5
    -3-7/h2-5,9,11-12H,6H2,1H
    3,(H,13,14)/t9-/m0/s1;
    AXDLCFOOGCNDST-VIFPVBQESA-N    		 O=C(O)C(NC)Cc1ccc(O)cc1; CNC(Cc1ccc(cc1)
    O)C(=O)O; CN[CH](Cc1ccc(O)cc1)C(O)=O; CN
    [C@@H](Cc1ccc(cc1)O)C(=O)O; CN[C@@H](Cc1
    ccc(O)cc1)C(O)=O    		 N-METHYL-L-TYROSINE
    44432 YNN 1 C27 H30 O9 InChI=1S/C27H30O9/c1-4-6-
    19-22(10-8-17(15(3)28)25(
    19)31)34-13-16(29)14-35-2
    3-11-9-18-21(30)12-24(27(
    32)33)36-26(18)20(23)7-5-
    2/h8-12,16,29,31H,4-7,13-
    14H2,1-3H3,(H,32,33);
    LMQBMWHHGVZWMR-UHFFFAOYSA-N    		 CC(=O)c1ccc(OCC(O)COc2ccc3c(OC(=CC3=O)C(
    =O)O)c2CCC)c(CCC)c1O; CCCc1c(ccc(c1O)C(=
    O)C)OCC(COc2ccc3c(c2CCC)OC(=CC3=O)C(=O)O
    )O; CCCc1c(ccc(c1O)C(=O)C)OC[C@H](COc2cc
    c3c(c2CCC)OC(=CC3=O)C(=O)O)O; CCCc1c(O)c
    (ccc1OC[CH](O)COc2ccc3C(=O)C=C(Oc3c2CCC)
    C(O)=O)C(C)=O; CCCc1c(O)c(ccc1OC[C@@H](O
    )COc2ccc3C(=O)C=C(Oc3c2CCC)C(O)=O)C(C)=O    		 7-[(2R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid
    44433 YNO 2 C18 H16 Br Cl N6 O4 S2 InChI=1S/C18H16BrClN6O4S2
    /c1-29-16-14(26-5-10(24-2
    5-26)17-23-13(20)7-31-17)
    15(28)11(6-27)30-18(16)32
    -12-2-8(19)4-22-9(12)3-21
    /h2,4-5,7,11,14-16,18,27-
    28H,6H2,1H3/t11-,14+,15+,
    16-,18-/m1/s1;
    MZSZXCMHHUHYMW-PTERYMMESA-N    		 COC1C(C(C(OC1Sc2cc(cnc2C#N)Br)CO)O)n3cc(
    nn3)c4nc(cs4)Cl; CO[C@@H]1[C@H]([C@H]([C
    @H](O[C@@H]1Sc2cc(cnc2C#N)Br)CO)O)n3cc(n
    n3)c4nc(cs4)Cl; CO[CH]1[CH](O[CH](CO)[CH
    ](O)[CH]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)c
    nc4C#N; CO[C@H]1[C@H](O[C@H](CO)[C@H](O)
    [C@@H]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)cnc
    4C#N    		 5-bromanyl-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-chloranyl-1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-oxan-2-yl]sulfanyl-pyridine-2-carbonitrile
    44434 YNP
    ZINC000161134876    		 34 C35 H43 Cl N2 O8 InChI=1S/C35H43ClN2O8/c1-
    20(2)16-29-35(42)44-27(22
    (4)31-32(46-31)24-10-7-6-
    8-11-24)12-9-13-30(39)38-
    26(33(40)37-19-21(3)34(41
    )45-29)18-23-14-15-28(43-
    5)25(36)17-23/h6-11,13-15
    ,17,20-22,26-27,29,31-32H
    ,12,16,18-19H2,1-5H3,(H,3
    7,40)(H,38,39)/b13-9+/t21
    -,22+,26+,27+,29+,31-,32-
    /m1/s1;
    PSNOPSMXOBPNNV-XUMGCJJFSA-N    		 C[C@@H]1CNC(=O)[C@@H](NC(=O)/C=C/C[C@H](
    OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]
    2[C@H](O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC; CC
    1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C
    )C)C(C)C2C(O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC
    ; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH
    ](CC(C)C)OC(=O)[CH](C)CNC2=O)[CH](C)[CH]
    3O[CH]3c4ccccc4)cc1Cl; COc1ccc(C[C@@H]2N
    C(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=
    O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c
    4ccccc4)cc1Cl; COc1ccc(cc1Cl)CC1NC(=O)C=
    CCC(OC(=O)C(OC(=O)C(C)CNC1=O)CC(C)C)C(C)
    C1OC1c1ccccc1    		 Cryptophycin 1;
    (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
    44435 YNQ 2 C21 H16 F3 N7 O2 InChI=1S/C21H16F3N7O2/c22
    -21(23,24)20-29-28-15-10-
    30(7-8-31(15)20)19(33)12-
    4-1-3-11(9-12)18-26-14-6-
    2-5-13(17(25)32)16(14)27-
    18/h1-6,9H,7-8,10H2,(H2,2
    5,32)(H,26,27);
    YRWQGHRMQBPXQI-UHFFFAOYSA-N    		 NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N
    1Cc2nnc(n2CC1)C(F)(F)F; c1cc(cc(c1)C(=O)
    N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n
    4)C(=O)N; NC(=O)c1cccc2[nH]c(nc12)c3cccc
    (c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F    		 (2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
    44436 YNR 1 C22 H23 Cl N4 O3 InChI=1S/C22H23ClN4O3/c1-
    22(2,3)15-5-13(8-24)16(23
    )6-20(15)29-12-21-25-9-18
    (27(21)4)17-7-19(30-26-17
    )14-10-28-11-14/h5-7,9,14
    H,10-12H2,1-4H3;
    NIEWVJUNIDJWOX-UHFFFAOYSA-N    		 CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc(n1C)c1c
    c(on1)C1COC1; Cn1c(COc2cc(Cl)c(cc2C(C)(C
    )C)C#N)ncc1c3cc(on3)C4COC4; CC(C)(C)c1cc
    (c(cc1OCc2ncc(n2C)c3cc(on3)C4COC4)Cl)C#N    		 5-tert-butyl-2-chloro-4-({(5M)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1H-imidazol-2-yl}methoxy)benzonitrile
    44437 YNS
    CHEMBL4527581    		 1 C22 H28 N8 InChI=1S/C22H28N8/c1-14-1
    1-15(2)13-17(12-14)25-20-
    6-4-5-19(26-20)21-16(3)27
    -28-30(21)18-7-9-29(10-8-
    18)22(23)24/h4-6,11-13,18
    H,7-10H2,1-3H3,(H3,23,24)
    (H,25,26);
    KEWZHLXKQSXXAR-UHFFFAOYSA-N    		 [H]/N=C(\N)/N1CCC(CC1)n2c(c(nn2)C)c3cccc
    (n3)Nc4cc(cc(c4)C)C; Cc1cc(C)cc(Nc2cccc(
    n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1; Cc1cc(
    cc(C)c1)Nc1cccc(n1)c1c(C)nnn1C1CCN(CC1)C
    (=N)N; Cc1cc(cc(c1)Nc2cccc(n2)c3c(nnn3C4
    CCN(CC4)C(=N)N)C)C    		 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide
    44438 YNT 1 C13 H18 Cl N O2 InChI=1S/C13H18ClNO2/c1-9
    -13(16,17-8-12(2,3)15-9)1
    0-5-4-6-11(14)7-10/h4-7,9
    ,15-16H,8H2,1-3H3/t9-,13+
    /m0/s1;
    RCOBKSKAZMVBHT-TVQRCGJNSA-N    		 C[C@H]1[C@@](OCC(N1)(C)C)(c2cccc(c2)Cl)O
    ; C[CH]1NC(C)(C)CO[C]1(O)c2cccc(Cl)c2; C
    [C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2;
    CC1C(OCC(N1)(C)C)(c2cccc(c2)Cl)O    		 Radafaxine;
    (2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol
    44439 YNU
    CHEMBL1095097
    DB00700
    ZINC000003985982    		 1 C24 H30 O6 InChI=1S/C24H30O6/c1-21-7
    -4-14(25)10-13(21)11-15(2
    0(27)28-3)19-16-5-8-23(9-
    6-18(26)30-23)22(16,2)12-
    17-24(19,21)29-17/h10,15-
    17,19H,4-9,11-12H2,1-3H3/
    t15-,16+,17-,19+,21+,22+,
    23-,24-/m1/s1;
    JUKPWJGBANNWMW-VWBFHTRKSA-N    		 C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C
    @H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C
    )C(=O)OC; COC(=O)[CH]1CC2=CC(=O)CC[C]2(C
    )[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O
    6)[CH]14; CC12CCC(=O)C=C1CC(C3C24C(O4)CC
    5(C3CCC56CCC(=O)O6)C)C(=O)OC; COC(=O)[C@
    @H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C
    [C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]
    14    		 eplerenone
    44440 YNV
    CHEMBL4863362    		 1 C42 H60 O4 InChI=1S/C42H60O4/c1-39-1
    7-13-29(43)23-27(39)21-25
    (37-31-9-11-35(45)41(31,3
    )19-15-33(37)39)7-5-6-8-2
    6-22-28-24-30(44)14-18-40
    (28,2)34-16-20-42(4)32(38
    (26)34)10-12-36(42)46/h5-
    6,23-26,31-38,45-46H,7-22
    H2,1-4H3/b6-5-/t25-,26-,3
    1+,32+,33+,34+,35+,36+,37
    +,38+,39+,40+,41+,42+/m1/
    s1;
    FKJMMUCCAVJSJW-HKNCNPFKSA-N    		 O=C1CCC2(C)C3CCC4(C)C(O)CCC4C3C(CC2=C1)C
    \C=C/CC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3
    O)C21; CC12CCC3C(C1CCC2O)C(CC4=CC(=O)CCC
    34C)CC=CCC5CC6=CC(=O)CCC6(C7C5C8CCC(C8(C
    C7)C)O)C; C[C@]12CC[C@H]3[C@H]([C@@H]1CC
    [C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)C/C=
    C\C[C@@H]5CC6=CC(=O)CC[C@@]6([C@@H]7[C@@
    H]5[C@@H]8CC[C@@H]([C@]8(CC7)C)O)C; C[C]
    12CC[CH]3[CH]([CH](CC=CC[CH]4CC5=CC(=O)C
    C[C]5(C)[CH]6CC[C]7(C)[CH](O)CC[CH]7[CH]
    46)CC8=CC(=O)CC[C]38C)[CH]1CC[CH]2O; C[C
    @]12CC[C@H]3[C@@H]([C@H](C\C=C/C[C@@H]4C
    C5=CC(=O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H
    ](O)CC[C@H]7[C@H]46)CC8=CC(=O)CC[C@]38C)
    [C@@H]1CC[C@@H]2O    		 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one
    44441 YNW 1 C22 H18 Cl N3 O2 InChI=1S/C22H18ClN3O2/c1-
    13-7-8-16(18(23)9-13)15-1
    0-17(21(27)28)20-19(11-15
    )25-22(26-20)24-12-14-5-3
    -2-4-6-14/h2-11H,12H2,1H3
    ,(H,27,28)(H2,24,25,26);
    MAEATACLGJZGNP-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4
    ccccc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3[nH]c
    (NCc4ccccc4)nc3c(c2)C(O)=O; O=C(O)c1cc(c
    c2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl    		 (6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
    44442 YNX 1 C23 H20 F3 N5 O3 InChI=1S/C23H20F3N5O3/c24
    -23(25,26)34-18-5-1-14(2-
    6-18)3-8-21(32)30-10-16-1
    2-31(13-17(16)11-30)22(33
    )15-4-7-19-20(9-15)28-29-
    27-19/h1-9,16-17H,10-13H2
    ,(H,27,28,29);
    UTYYEESWVZZXSP-UHFFFAOYSA-N    		 c1cc(ccc1C=CC(=O)N2CC3CN(CC3C2)C(=O)c4cc
    c5c(c4)nn[nH]5)OC(F)(F)F; FC(F)(F)Oc1ccc
    (/C=C/C(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c
    4ccc5[nH]nnc5c4)cc1; c1cc(ccc1/C=C/C(=O)
    N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)n
    n[nH]5)OC(F)(F)F; FC(F)(F)Oc1ccc(C=CC(=O
    )N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5
    c4)cc1; FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1C
    C2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1    		 (2E)-1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    44443 YNY 1 C30 H28 N8 O7 InChI=1S/C30H28N8O7/c1-42
    -20-6-13-5-16(35-22(13)26
    (44-3)25(20)43-2)29(40)38
    -10-14(9-37-12-34-27(31)2
    4-28(37)33-11-32-24)21-15
    -7-17(30(41)45-4)36-23(15
    )19(39)8-18(21)38/h5-8,11
    -12,14,35-36,39H,9-10,31H
    2,1-4H3/t14-/m1/s1;
    AZHBDEJKEVQJNC-CQSZACIVSA-N    		 COc1cc2cc([NH]c2c(OC)c1OC)C(=O)N1CC(CN2C
    =NC(N)=C3N=CN=C32)c2c1cc(O)c1[NH]c(cc12)
    C(=O)OC; COc1cc2cc([nH]c2c(c1OC)OC)C(=O)
    N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)OC)O)C
    n6cnc(c-7ncnc67)N; COc1cc2cc([nH]c2c(c1O
    C)OC)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O)
    OC)O)Cn6cnc(c-7ncnc67)N; COC(=O)c1[nH]c2
    c(O)cc3N(C[C@@H](Cn4cnc(N)c5ncnc45)c3c2c
    1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC; COC
    (=O)c1[nH]c2c(O)cc3N(C[CH](Cn4cnc(N)c5nc
    nc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC
    )c7OC    		 methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
    44444 YNZ 6 C17 H23 N5 O2 S2 InChI=1S/C17H23N5O2S2/c1-
    9-12(10-8-25-14(20-10)17(
    2,3)4)26-15(19-9)21-16(24
    )22-7-5-6-11(22)13(18)23/
    h8,11H,5-7H2,1-4H3,(H2,18
    ,23)(H,19,21,24)/t11-/m0/
    s1;
    HBPXWEPKNBHKAX-NSHDSACASA-N    		 Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3csc(n3)
    C(C)(C)C; Cc1c(sc(n1)NC(=O)N2CCC[C@H]2C(
    =O)N)c3csc(n3)C(C)(C)C; Cc1nc(NC(=O)N2CC
    C[CH]2C(N)=O)sc1c3csc(n3)C(C)(C)C; Cc1nc
    (NC(=O)N2CCC[C@H]2C(N)=O)sc1c3csc(n3)C(C
    )(C)C; CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCC
    C2C(N)=O)nc1C    		 (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide
    44445 YO1
    CHEMBL4436496    		 1 C24 H20 N10 O4 S4 InChI=1S/C24H20N10O4S4/c2
    5-19-13-20(26)22(32-30-16
    -3-7-18(8-4-16)42(37,38)3
    4-24-28-10-12-40-24)14-21
    (19)31-29-15-1-5-17(6-2-1
    5)41(35,36)33-23-27-9-11-
    39-23/h1-14H,25-26H2,(H,2
    7,33)(H,28,34)/b31-29+,32
    -30+;
    BZLWMRWTRRMORD-JWTBXLROSA-N    		 c1c(ccc(c1)S(=O)(=O)Nc2sccn2)/N=N/c3c(cc
    (c(c3)/N=N/c4ccc(cc4)S(=O)(=O)Nc5sccn5)N
    )N; c1cc(ccc1N=Nc2cc(c(cc2N)N)N=Nc3ccc(c
    c3)S(=O)(=O)Nc4nccs4)S(=O)(=O)Nc5nccs5;
    Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3
    sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5;
    O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cc(/N=N/c3
    ccc(cc3)S(=O)(=O)Nc3nccs3)c(N)cc2N)cc1    		 4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide;
    NSC86314;
    NSC-86314
    44446 YO2 1 C29 H32 N6 O3 InChI=1S/C29H32N6O3/c1-4-
    33-8-7-19-26(33)10-18(11-
    27(19)38-16(2)3)29(37)35-
    14-22-20-12-34(13-21(20)2
    3(22)15-35)28(36)17-5-6-2
    4-25(9-17)31-32-30-24/h5-
    11,16,20-23H,4,12-15H2,1-
    3H3,(H,30,31,32);
    ILIIVOLVKCQDFT-UHFFFAOYSA-N    		 CC(C)Oc1cc(cc2n(CC)ccc21)C(=O)N1CC2C3CN(
    CC3C2C1)C(=O)c1cc2nn[NH]c2cc1; CCn1ccc2c
    1cc(cc2OC(C)C)C(=O)N3C[C@H]4[C@@H]5CN(C[
    C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7;
    CCn1ccc2c1cc(cc2OC(C)C)C(=O)N3CC4C5CN(CC
    5C4C3)C(=O)c6ccc7c(c6)nn[nH]7; CCn1ccc2c
    (OC(C)C)cc(cc12)C(=O)N3C[CH]4[CH]5CN(C[C
    H]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6; CCn1cc
    c2c(OC(C)C)cc(cc12)C(=O)N3C[C@H]4[C@@H]5
    CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c
    6    		 [(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]{1-ethyl-4-[(propan-2-yl)oxy]-1H-indol-6-yl}methanone
    44447 YO3 0 C21 H19 N2 O InChI=1S/C21H19N2O/c1-22-
    15-14-16(17-9-3-4-10-18(1
    7)22)8-7-13-21-23(2)19-11
    -5-6-12-20(19)24-21/h3-15
    H,1-2H3/q+1;
    VHMUTYCKXYROKA-UHFFFAOYSA-N    		 C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C
    ; CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4cc
    ccc14; C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN(
    c4c3cccc4)C; CN1C=CC(=CC=Cc2oc3ccccc3[n+
    ]2C)c4ccccc14; CN2C=CC(c1c2cccc1)=[C@H][
    C@H]=[C@H]c3[n+](c4c(o3)cccc4)C    		 YO3-biotin;
    3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
    44448 YO4 4 C27 H32 N2 O4 InChI=1S/C27H32N2O4/c1-16
    -14-20(18(3)28-22-9-7-6-8
    -19(22)26(31)32)24-21(15-
    16)23(30)17(2)25(33-24)29
    -12-10-27(4,5)11-13-29/h6
    -9,14-15,18,28H,10-13H2,1
    -5H3,(H,31,32)/t18-/m1/s1;
    WTFFQZJMEWAKGP-GOSISDBHSA-N    		 Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)OC
    (=C(C2=O)C)N4CCC(CC4)(C)C; Cc1cc2c(c(c1)
    C(C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(C
    C4)(C)C; C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)
    cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C; O=C(
    O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O)
    N1CCC(C)(C)CC1; C[CH](Nc1ccccc1C(O)=O)c2
    cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C    		 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
    44449 YO5
    ZINC000080898227    		 1 C7 H15 O8 P InChI=1S/C7H15O8P/c8-1-3-
    5(9)7(11)6(10)4(15-3)2-16
    (12,13)14/h3-11H,1-2H2,(H
    2,12,13,14)/t3-,4+,5-,6+,
    7+/m1/s1;
    XRMRHVWWWWFMKR-UOYQFSTFSA-N    		 OC[CH]1O[CH](C[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; C(C1C(C(C(C(O1)CP(=O)(O)O)O)O)O)
    O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1
    )CP(=O)(O)O)O)O)O)O; O=P(O)(O)CC1OC(C(O)
    C(O)C1O)CO; OC[C@H]1O[C@@H](C[P](O)(O)=O
    )[C@H](O)[C@@H](O)[C@@H]1O    		 (1R)-1,5-anhydro-1-(phosphonomethyl)-D-glucitol;
    Beta-1 phosphonomethylene-D-glucopyranose
    44450 YO6 2 C11 H9 F N2 O2 S InChI=1S/C11H9FN2O2S/c12-
    7-1-3-8(4-2-7)13-11-14-9(
    6-17-11)5-10(15)16/h1-4,6
    H,5H2,(H,13,14)(H,15,16);
    DKMOQDZYPOFTDL-UHFFFAOYSA-N    		 c1cc(ccc1Nc2nc(cs2)CC(=O)O)F; OC(=O)Cc1c
    sc(Nc2ccc(F)cc2)n1; O=C(O)Cc1csc(Nc2ccc(
    F)cc2)n1    		 [2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid
    44451 YO7 12 C17 H27 N5 O17 P2 InChI=1S/C17H27N5O17P2/c1
    8-17-20-13-6(14(30)21-17)
    19-3-22(13)15-10(28)7(25)
    5(36-15)2-35-40(31,32)39-
    41(33,34)38-16-11(29)8(26
    )9(27)12(37-16)4(24)1-23/
    h3-5,7-12,15-16,23-29H,1-
    2H2,(H,31,32)(H,33,34)(H3
    ,18,20,21,30)/t4-,5-,7-,8
    -,9-,10-,11+,12+,15-,16-/
    m1/s1;
    HRUXIQZFNLQZQA-GVGRRHNDSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    C4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N=C(NC2=O)
    N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO
    [P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@H
    ](O)CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](
    O)[C@H]3O; c1nc2c(n1[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H
    ]([C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O
    )O)O)O)N=C(NC2=O)N; NC1=Nc2c(ncn2C2OC(CO
    P(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)C(O)C
    O)C(O)C2O)C(=O)N1; NC1=Nc2n(cnc2C(=O)N1)
    [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4
    O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]4O)[CH
    ](O)[CH]3O    		 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name)
    44452 YO8 1 C20 H23 Cl N4 O4 S InChI=1S/C20H23ClN4O4S/c1
    -20(2,3)14-5-12(7-22)15(2
    1)6-17(14)29-9-18-23-8-16
    (25(18)4)19(26)24-13-10-3
    0(27,28)11-13/h5-6,8,13H,
    9-11H2,1-4H3,(H,24,26);
    RPMQOEHYFAZXFQ-UHFFFAOYSA-N    		 CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC3CS
    (=O)(=O)C3)Cl)C#N; Cn1c(COc2cc(Cl)c(cc2C
    (C)(C)C)C#N)ncc1C(=O)NC3C[S](=O)(=O)C3;
    O=C(NC1CS(=O)(=O)C1)c1cnc(COc2cc(Cl)c(C#
    N)cc2C(C)(C)C)n1C    		 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxo-1lambda~6~-thietan-3-yl)-1-methyl-1H-imidazole-5-carboxamide
    44453 YO9 1 C23 H17 N7 O InChI=1S/C23H17N7O/c1-14-
    10-17(4-3-9-24)11-15(2)20
    (14)30-21-19(28-23(30)31)
    13-26-22(29-21)27-18-7-5-
    16(12-25)6-8-18/h3-8,10-1
    1,13H,1-2H3,(H,28,31)(H,2
    6,27,29)/b4-3+;
    NSCZUKITHKGKLS-ONEGZZNKSA-N    		 Cc1cc(cc(c1N2c3c(cnc(n3)Nc4ccc(cc4)C#N)N
    C2=O)C)C=CC#N; Cc1cc(cc(c1N2c3c(cnc(n3)N
    c4ccc(cc4)C#N)NC2=O)C)/C=C/C#N; N#Cc1ccc
    (cc1)Nc1ncc2NC(=O)N(c2n1)c1c(C)cc(\C=C\C
    #N)cc1C; Cc1cc(/C=C/C#N)cc(C)c1N2C(=O)Nc
    3cnc(Nc4ccc(cc4)C#N)nc23; Cc1cc(C=CC#N)c
    c(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23    		 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile
    44454 YOA 1 C25 H44 N9 O12 P S3 InChI=1S/C25H44N9O12PS3/c
    1-25(2,10-45-47(40,41)42)
    20(38)23(39)29-4-3-16(35)
    28-5-6-49-15(13(26)8-48)9
    -50(43,44)33-7-14-18(36)1
    9(37)24(46-14)34-12-32-17
    -21(27)30-11-31-22(17)34/
    h11-15,18-20,24,33,36-38,
    48H,3-10,26H2,1-2H3,(H,28
    ,35)(H,29,39)(H2,27,30,31
    )(H2,40,41,42)/t13-,14+,1
    5-,18+,19+,20-,24+/m0/s1;
    DMSHVJWQIKPFOK-DROAMXOMSA-N    		 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)
    NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23)[CH](N)CS; CC(C
    )(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O
    )(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C
    S)N)O; CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC
    (=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H]
    (CS)N)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(
    =O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc
    23)[C@@H](N)CS; O=P(O)(O)OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3
    c(N)ncnc32)C(O)C1O)C(N)CS    		 5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
    44455 YOB 2 C20 H19 Cl N6 O InChI=1S/C20H19ClN6O/c1-2
    -3-16-11-18(28)27-20(24-1
    6)25-19(26-27)23-12-15-10
    -14(4-5-17(15)21)13-6-8-2
    2-9-7-13/h4-11H,2-3,12H2,
    1H3,(H2,23,24,25,26);
    OUVJXYIQXHPUSJ-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(nc(n2)NCc3cc(ccc3Cl)c4cc
    ncc4)N1; CCCC1=CC(=O)n2nc(NCc3cc(ccc3Cl)
    c4ccncc4)nc2N1; Clc1ccc(cc1CNc1nc2NC(=CC
    (=O)n2n1)CCC)c1ccncc1    		 (8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    44456 YOC 1 C23 H25 F4 N5 O3 InChI=1S/C23H25F4N5O3/c24
    -17-10-16(23(25,26)27)3-1
    -15(17)11-35-21(34)31-7-5
    -22(6-8-31)12-32(13-22)20
    (33)14-2-4-18-19(9-14)29-
    30-28-18/h1,3,10,14H,2,4-
    9,11-13H2,(H,28,29,30);
    ZVAPUQBYQNLXGP-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)F)COC(=O)N2CCC3(CC2)C
    N(C3)C(=O)C4CCc5c(nn[nH]5)C4; Fc1cc(ccc1
    COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5[
    nH]nnc5C4)C(F)(F)F; c1cc(c(cc1C(F)(F)F)F
    )COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5
    c(nn[nH]5)C4; FC(F)(F)c1ccc(COC(=O)N2CCC
    3(CC2)CN(C3)C(=O)C2CCc3[NH]nnc3C2)c(F)c1
    ; Fc1cc(ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O
    )[CH]4CCc5[nH]nnc5C4)C(F)(F)F    		 [2-fluoro-4-(trifluoromethyl)phenyl]methyl 2-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
    44457 YOD 2 C25 H36 N2 O S InChI=1S/C25H36N2OS/c1-29
    -17-23-11-18-12-24(14-23,
    19-5-3-2-4-6-19)16-25(13-
    18,15-23)22(28)27-21-9-7-
    20(26)8-10-21/h2-6,18,20-
    21H,7-17,26H2,1H3,(H,27,2
    8)/t18-,20-,21-,23-,24+,2
    5-/m0/s1;
    DETLZYCOWYAPEH-ONOIFOFISA-N    		 CSC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2
    )C(=O)NC4CCC(CC4)N)c5ccccc5; O=C(NC1CCC(
    N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc
    1; CSCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC
    (CC4)N)c5ccccc5; CSC[C]12C[CH]3C[C](C1)(
    C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N
    )CC5; CSC[C@]12C[C@@H]3C[C@](C1)(C[C@@](
    C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC
    5    		 (1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
    44458 YOE 9 C20 H23 N O4 InChI=1S/C20H23NO4/c22-13
    -4-3-12-9-15-20(24)6-5-14
    (23)18-19(20,16(12)17(13)
    25-18)7-8-21(15)10-11-1-2
    -11/h3-4,11,15,18,22,24H,
    1-2,5-10H2/t15-,18+,19+,2
    0+/m0/s1;
    DQCKKXVULJGBQN-YGWPLHOASA-N    		 c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=O
    )CC5)O)O; O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(
    CCN3CC1CC1)c54; Oc1ccc2C[CH]3N(CC[C]45[C
    H](Oc1c24)C(=O)CC[C]35O)CC6CC6; Oc1ccc2C
    [C@@H]3N(CC[C@]45[C@H](Oc1c24)C(=O)CC[C@
    @]35O)CC6CC6; c1cc(c2c3c1C[C@H]4[C@]5([C
    @@]3(CCN4CC6CC6)[C@H](O2)C(=O)CC5)O)O    		 nalterxone
    44459 YOF
    CHEMBL1236909
    DB04436
    ZINC000000119457    		 23 C9 H10 F N O3 InChI=1S/C9H10FNO3/c10-6-
    3-5(1-2-8(6)12)4-7(11)9(1
    3)14/h1-3,7,12H,4,11H2,(H
    ,13,14)/t7-/m0/s1;
    VIIAUOZUUGXERI-ZETCQYMHSA-N    		 N[CH](Cc1ccc(O)c(F)c1)C(O)=O; c1cc(c(cc1
    CC(C(=O)O)N)F)O; N[C@@H](Cc1ccc(O)c(F)c1
    )C(O)=O; Fc1cc(ccc1O)CC(C(=O)O)N; c1cc(c
    (cc1C[C@@H](C(=O)O)N)F)O    		 3-FLUOROTYROSINE
    44460 YOG
    CHEMBL3182200
    ZINC000032840817    		 2 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-20(18
    -22)19-23/h9-10,20,22-23H
    ,2-8,11-19H2,1H3/b10-9-;
    UPWGQKDVAURUGE-KTKRTIGZSA-N    		 CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO; CCCCC
    CCCC=CCCCCCCCC(=O)OC(CO)CO; CCCCCCCC\C=C
    /CCCCCCCC(=O)OC(CO)CO; O(C(CO)CO)C(=O)CC
    CCCCC[C@H]=CCCCCCCCC    		 1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate
    44461 YOH 1 C25 H44 N6 O2 InChI=1S/C25H44N6O2/c1-30
    (2)16-12-8-7-10-14-26-24-
    20-18-22(32-5)23(33-6)19-
    21(20)28-25(29-24)27-15-1
    1-9-13-17-31(3)4/h18-19H,
    7-17H2,1-6H3,(H2,26,27,28
    ,29);
    LJBDNFUYQUHYOX-UHFFFAOYSA-N    		 COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2
    cc1OC; CN(C)CCCCCCNc1c2cc(c(cc2nc(n1)NCC
    CCCN(C)C)OC)OC; CN(C)CCCCCCNc1nc(nc2cc(O
    C)c(cc21)OC)NCCCCCN(C)C    		 N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine
    44462 YOI 1 C19 H18 Cl2 N4 O2 InChI=1S/C19H18Cl2N4O2/c2
    0-13-3-11-4-14(6-15(11)16
    (21)5-13)24-18-22-7-12(8-
    23-18)17(26)25-2-1-19(25)
    9-27-10-19/h3,5,7-8,14H,1
    -2,4,6,9-10H2,(H,22,23,24
    )/t14-/m1/s1;
    MROQDOXKUSMSRW-CQSZACIVSA-N    		 Clc1cc(Cl)c2C[CH](Cc2c1)Nc3ncc(cn3)C(=O)
    N4CCC45COC5; O=C(N1CCC21COC2)c1cnc(NC2Cc
    3cc(Cl)cc(Cl)c3C2)nc1; c1c(cc(c2c1CC(C2)
    Nc3ncc(cn3)C(=O)N4CCC45COC5)Cl)Cl; c1c(c
    c(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45
    COC5)Cl)Cl; Clc1cc(Cl)c2C[C@H](Cc2c1)Nc3
    ncc(cn3)C(=O)N4CCC45COC5    		 (2-{[(2R)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
    44463 YOJ
    CHEMBL4850573    		 5 C33 H25 F2 N7 O7 S2 InChI=1S/C33H25F2N7O7S2/c
    34-23-9-6-19(14-21(23)18-
    4-7-20(8-5-18)49-30-29(32
    (45)46)38-41-39-30)28-22(
    11-17-3-10-27(24(35)12-17
    )51(36,47)48)26(13-16-1-2
    -16)42(40-28)33-37-25(15-
    50-33)31(43)44/h3-10,12,1
    4-16H,1-2,11,13H2,(H,43,4
    4)(H,45,46)(H2,36,47,48)(
    H,38,39,41);
    OLGHHCBVTKMRAO-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)
    C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N)O
    c7c(nn[nH]7)C(=O)O; N[S](=O)(=O)c1ccc(Cc
    2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH
    ]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F; O=
    C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn
    (c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c
    1)S(N)(=O)=O    		 5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
    44464 YOK
    DB04809    		 2 C23 H18 Fe N2 O4 InChI=1S/C23H20N2O4.Fe/c2
    6-21-7-3-1-5-17(21)14-24-
    19-11-9-16(10-12-23(28)29
    )13-20(19)25-15-18-6-2-4-
    8-22(18)27;/h1-9,11,13-15
    ,26-27H,10,12H2,(H,28,29)
    ;/q;+4/p-2/b24-14+,25-15+
    ;;
    WYZUQFGBWINJOI-KVUHSHOZSA-L    		 OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]3
    5Oc6ccccc6C=[N+]25; c1ccc2c(c1)C=[N+]3c4
    ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O
    ; c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6cc
    ccc6O[Fe@]35O2)CCC(=O)O; O=C(O)CCc6cc1c(
    [N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc
    3)cc6    		 [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
    SALOPHEN-10-PROPIONATE IRON CHELATE
    44465 YOL
    DB04810    		 2 C21 H14 Fe N2 O4 InChI=1S/C21H16N2O4.Fe/c2
    4-19-7-3-1-5-15(19)12-22-
    17-10-9-14(21(26)27)11-18
    (17)23-13-16-6-2-4-8-20(1
    6)25;/h1-13,24-25H,(H,26,
    27);/q;+4/p-2/b22-12+,23-
    13+;;
    AYPNHSRYHHHKFU-HPUGBGFMSA-L    		 OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35O
    c6ccccc6C=[N+]25; O=C(O)c6ccc1c([N+]4=Cc
    5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6; c1
    ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6
    O[Fe]35O2)C(=O)O; c1ccc2c(c1)C=[N+]3c4cc
    c(cc4[N+]5=Cc6ccccc6O[Fe@@]35O2)C(=O)O    		 [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
    SALOPHEN-10-CARBOXYLATE IRON CHELATE
    44466 YOM
    DB04811    		 3 C20 H14 Fe N2 O2 InChI=1S/C20H16N2O2.Fe/c2
    3-19-11-5-1-7-15(19)13-21
    -17-9-3-4-10-18(17)22-14-
    16-8-2-6-12-20(16)24;/h1-
    14,23-24H;/q;+4/p-2/b21-1
    3+,22-14+;;
    BSPYTUHYTMXMCB-JKBLJYNNSA-L    		 O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6
    O[Fe@]135; c1ccc2c(c1)C=[N+]3c4ccccc4[N+
    ]5=Cc6ccccc6O[Fe]35O2; O1c2ccccc2C=[N+]3
    c4ccccc4[N+]5=Cc6ccccc6O[Fe]135; O1c6c(C
    =[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)
    cccc6    		 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
    SALOPHEN IRON CHELATE
    44467 YOO 9 C24 H31 N3 O4 S InChI=1S/C24H31N3O4S/c1-2
    6-13-9-18(10-14-26)19-15-
    20(17-22(16-19)31-2)24(28
    )25-21-5-7-23(8-6-21)32(2
    9,30)27-11-3-4-12-27/h5-8
    ,15-18H,3-4,9-14H2,1-2H3,
    (H,25,28);
    JTGUXSIYSIXMPK-UHFFFAOYSA-N    		 COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)
    N3CCCC3)C4CCN(C)CC4; O=S(=O)(c1ccc(NC(=O
    )c2cc(cc(OC)c2)C2CCN(C)CC2)cc1)N1CCCC1;
    CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3
    )S(=O)(=O)N4CCCC4    		 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide
    44468 YOP 0 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c9-7(5
    -11)4-6-2-1-3-10-8(6)12/h
    1-3,7,11H,4-5,9H2,(H,10,1
    2)/t7-/m0/s1;
    QZSOIZRKOUQRHW-ZETCQYMHSA-N    		 C1=CNC(=O)C(=C1)C[C@@H](CO)N; N[C@H](CO)
    CC1=CC=CNC1=O; O=C1NC=CC=C1CC(N)CO; C1=C
    NC(=O)C(=C1)CC(CO)N; N[CH](CO)CC1=CC=CNC
    1=O    		 3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
    44469 YOQ 1 C23 H24 Cl N5 O5 S InChI=1S/C23H24ClN5O5S/c1
    -35(32,33)18-9-15(8-17(24
    )11-18)12-34-22(31)28-6-4
    -23(5-7-28)13-29(14-23)21
    (30)16-2-3-19-20(10-16)26
    -27-25-19/h2-3,8-11H,4-7,
    12-14H2,1H3,(H,25,26,27);
    KJIYUARBMWVZFP-UHFFFAOYSA-N    		 CS(=O)(=O)c1cc(cc(c1)Cl)COC(=O)N2CCC3(CC
    2)CN(C3)C(=O)c4ccc5c(c4)nn[nH]5; CS(=O)(
    =O)c1cc(cc(Cl)c1)COC(=O)N1CCC2(CC1)CN(C2
    )C(=O)c1cc2nn[NH]c2cc1; C[S](=O)(=O)c1cc
    (Cl)cc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)c4cc
    c5[nH]nnc5c4)c1    		 [3-chloro-5-(methanesulfonyl)phenyl]methyl 2-(1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
    44470 YOR 4 C27 H23 N3 O3 S InChI=1S/C27H23N3O3S/c1-1
    5-6-2-3-7-18(15)25-24-20(
    26(31)30-25)10-16(28-17-1
    2-33-13-17)11-22(24)29-27
    (32)21-14-34-23-9-5-4-8-1
    9(21)23/h2-11,14,17,25,28
    H,12-13H2,1H3,(H,29,32)(H
    ,30,31)/t25-/m0/s1;
    GQTFJOHRQMWEAZ-VWLOTQADSA-N    		 Cc1ccccc1[C@@H]2NC(=O)c3cc(NC4COC4)cc(NC
    (=O)c5csc6ccccc56)c23; Cc1ccccc1C1NC(=O)
    c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21;
    Cc1ccccc1C2c3c(cc(cc3NC(=O)c4csc5c4cccc
    5)NC6COC6)C(=O)N2; Cc1ccccc1[C@H]2c3c(cc
    (cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2;
    Cc1ccccc1[CH]2NC(=O)c3cc(NC4COC4)cc(NC(
    =O)c5csc6ccccc56)c23    		 N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide
    44471 YOS
    CHEMBL3668554    		 1 C27 H30 F N3 O3 InChI=1S/C27H30FN3O3/c1-3
    4-25-7-4-19(28)15-22(25)2
    1-8-11-29-27-23(21)16-24(
    30-27)18-9-12-31(13-10-18
    )20-5-2-17(3-6-20)14-26(3
    2)33/h4,7-9,11,15-17,20H,
    2-3,5-6,10,12-14H2,1H3,(H
    ,29,30)(H,32,33)/t17-,20-;
    DZZGVCFHAAYUAE-IRJFHVNHSA-N    		 COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC
    4)[CH]5CC[CH](CC5)CC(O)=O; COc1ccc(cc1c2
    ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC(
    =O)O)F; COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C
    4=CCN(CC4)[C@H]5CC[C@@H](CC5)CC(O)=O; Fc
    1cc(c(OC)cc1)c1ccnc2[NH]c(cc12)C1=CCN(CC
    1)C1CCC(CC(=O)O)CC1    		 [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid
    44472 YOT 2 C20 H16 N4 O4 InChI=1S/C20H16N4O4/c25-1
    7-8-7-15(19(26)22-17)24-1
    0-11-9-12(5-6-13(11)20(24
    )27)21-18-14-3-1-2-4-16(1
    4)28-23-18/h1-6,9,15H,7-8
    ,10H2,(H,21,23)(H,22,25,2
    6)/t15-/m0/s1;
    AJUZTJBGJWQZFW-HNNXBMFYSA-N    		 O=C1CC[C@H](N2Cc3cc(Nc4noc5ccccc45)ccc3C
    2=O)C(=O)N1; O=C1CC[CH](N2Cc3cc(Nc4noc5c
    cccc45)ccc3C2=O)C(=O)N1; c1ccc2c(c1)c(no
    2)Nc3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O; c1
    ccc2c(c1)c(no2)Nc3ccc4c(c3)CN(C4=O)[C@H]
    5CCC(=O)NC5=O; O=C1NC(=O)CCC1N1Cc2cc(ccc
    2C1=O)Nc1noc2ccccc21    		 (3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
    44473 YOV
    CHEMBL4848138    		 1 C15 H19 Cl N4 O InChI=1S/C15H19ClN4O/c1-1
    9(2)9-8-11-4-6-12(7-5-11)
    18-13-10-17-20(3)15(21)14
    (13)16/h4-7,10,18H,8-9H2,
    1-3H3;
    GMOXVZIZCRBKJB-UHFFFAOYSA-N    		 CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl;
    CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
    ; CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O    		 4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one
    44474 YOW 1 C21 H23 N7 O2 InChI=1S/C21H23N7O2/c29-2
    0(13-30-6-5-17-10-23-27-2
    6-17)28-11-16-9-22-21(25-
    19(16)12-28)24-18-7-14-3-
    1-2-4-15(14)8-18/h1-4,9-1
    0,18H,5-8,11-13H2,(H,22,2
    4,25)(H,23,26,27);
    ILOFWCAZDNILKY-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CN(C4)C(=O)
    COCCc5cnn[nH]5; O=C(COCCc1cnn[NH]1)N1Cc2
    cnc(NC3Cc4ccccc4C3)nc2C1; O=C(COCCc1[nH]
    nnc1)N2Cc3cnc(NC4Cc5ccccc5C4)nc3C2    		 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[2-(1H-1,2,3-triazol-5-yl)ethoxy]ethan-1-one
    44475 YOX 4 C14 H13 I N2 InChI=1S/C14H13IN2/c15-12
    -7-3-6-10-11(8-16)13(17-1
    4(10)12)9-4-1-2-5-9/h3,6-
    7,9,17H,1-2,4-5H2;
    BBYDGWHLEKHRAJ-UHFFFAOYSA-N    		 c1cc2c(c([nH]c2c(c1)I)C3CCCC3)C#N; Ic1cc
    cc2c1[nH]c(C3CCCC3)c2C#N    		 2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
    44476 YOY 1 C28 H47 N5 O14 P2 InChI=1S/C28H47N5O14P2/c1
    -2-3-4-5-6-7-8-9-10-11-12
    -19-45-24-22(35)18(44-28(
    24)46-19)14-42-49(39,40)4
    7-48(37,38)41-13-17-21(34
    )23(36)27(43-17)33-16-32-
    20-25(29)30-15-31-26(20)3
    3/h15-19,21-24,27-28,34-3
    6H,2-14H2,1H3,(H,37,38)(H
    ,39,40)(H2,29,30,31)/t17-
    ,18+,19+,21-,22-,23-,24+,
    27-,28+/m1/s1;
    KJBRVZZXXRAVKC-XBVYZWAMSA-N    		 CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)[CH](O)[CH]2O1; CCCCCCCC
    CCCC[C@@H]1O[C@@H]2O[C@@H](CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3
    O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O1; C
    CCCCCCCCCCC[C@H]1O[C@H]2[C@@H]([C@@H](O[
    C@H]2O1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H
    ]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O;
    CCCCCCCCCCCCC1OC2C(C(OC2O1)COP(=O)(O)OP(
    =O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O    		 [[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    44477 YOZ 1 C12 H22 N4 O3 InChI=1S/C12H22N4O3/c13-1
    2(19)4-1-10(16(7-12)8-17)
    11(18)15-9-2-5-14-6-3-9/h
    8-10,14,19H,1-7,13H2,(H,1
    5,18)/t10-,12+/m0/s1;
    SWVCDWJYHKCKJJ-CMPLNLGQSA-N    		 C1CC(CN(C1C(=O)NC2CCNCC2)C=O)(N)O; N[C]1
    (O)CC[CH](N(C1)C=O)C(=O)NC2CCNCC2; C1C[C
    @@](CN([C@@H]1C(=O)NC2CCNCC2)C=O)(N)O; N
    [C@@]1(O)CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2
    ; OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1    		 (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide;
    Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
    44478 YP0 1 C24 H17 F N4 O2 InChI=1S/C24H17FN4O2/c1-1
    4-28-29-24(31-14)17-6-4-5
    -16(11-17)21-13-23(30)27-
    22-12-15(9-10-20(22)26-21
    )18-7-2-3-8-19(18)25/h2-1
    2H,13H2,1H3,(H,27,30);
    VWBYRYSGMIRSNX-UHFFFAOYSA-N    		 Cc1nnc(o1)c2cccc(c2)C3=Nc4ccc(cc4NC(=O)C
    3)c5ccccc5F; Cc1nnc(o1)c1cc(ccc1)C=1CC(=
    O)Nc2cc(ccc2N=1)c1ccccc1F; Cc1oc(nn1)c2c
    ccc(c2)C3=Nc4ccc(cc4NC(=O)C3)c5ccccc5F    		 (4M,8P)-8-(2-fluorophenyl)-4-[(3P)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-dihydro-2H-1,5-benzodiazepin-2-one
    44479 YP1
    CHEMBL180672
    DB05695
    ZINC000003975668    		 8 C24 H25 Cl N2 O2 InChI=1S/C24H25ClN2O2/c1-
    24(2,13-17-10-11-18-6-3-4
    -7-19(18)12-17)27-15-20(2
    8)16-29-23-9-5-8-22(25)21
    (23)14-26/h3-12,20,27-28H
    ,13,15-16H2,1-2H3/t20-/m1
    /s1;
    PZUJQWHTIRWCID-HXUWFJFHSA-N    		 CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N
    )Cl)O; N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1
    cc2ccccc2cc1; CC(C)(Cc1ccc2ccccc2c1)NC[C
    @H](COc3cccc(c3C#N)Cl)O; CC(C)(Cc1ccc2cc
    ccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N; CC(C)
    (Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)
    c3C#N    		 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
    44480 YP2 3 C11 H7 N O6 InChI=1S/C11H7NO6/c13-8(1
    4)4-12-9(15)6-2-1-5(11(17
    )18)3-7(6)10(12)16/h1-3H,
    4H2,(H,13,14)(H,17,18);
    RPFFHROJAGNUIW-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)C(=O)N(C2=O)CC(=O)O; OC
    (=O)CN1C(=O)c2ccc(cc2C1=O)C(O)=O    		 2-(2-hydroxy-2-oxoethyl)-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid
    44481 YP3 1 C17 H13 Br N2 O2 InChI=1S/C17H13BrN2O2/c18
    -13-4-6-16(21)14(9-13)17(
    22)20-10-11-3-5-15-12(8-1
    1)2-1-7-19-15/h1-9,21H,10
    H2,(H,20,22);
    YSZSLARXPSZHMQ-UHFFFAOYSA-N    		 Brc1cc(c(O)cc1)C(=O)NCc1ccc2ncccc2c1; c1
    cc2cc(ccc2nc1)CNC(=O)c3cc(ccc3O)Br; Oc1c
    cc(Br)cc1C(=O)NCc2ccc3ncccc3c2    		 5-bromo-2-hydroxy-N-[(quinolin-6-yl)methyl]benzamide
    44482 YP4
    CHEMBL1201284
    DB01012
    ZINC000001550499    		 12 C22 H22 F3 N InChI=1S/C22H22F3N/c1-16(
    20-13-5-10-18-9-2-3-12-21
    (18)20)26-14-6-8-17-7-4-1
    1-19(15-17)22(23,24)25/h2
    -5,7,9-13,15-16,26H,6,8,1
    4H2,1H3/t16-/m1/s1;
    VDHAWDNDOKGFTD-MRXNPFEDSA-N    		 C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)
    (F)F; C[CH](NCCCc1cccc(c1)C(F)(F)F)c2ccc
    c3ccccc23; CC(c1cccc2c1cccc2)NCCCc3cccc(
    c3)C(F)(F)F; C[C@@H](NCCCc1cccc(c1)C(F)(
    F)F)c2cccc3ccccc23; FC(F)(F)c1cccc(CCCNC
    (C)c2cccc3ccccc32)c1    		 N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
    44483 YP5 1 C21 H23 Cl N4 O2 InChI=1S/C21H23ClN4O2/c1-
    20(28)11-21(12-20)4-5-26(
    21)18(27)15-9-23-19(24-10
    -15)25-17-7-13-2-3-16(22)
    6-14(13)8-17/h2-3,6,9-10,
    17,28H,4-5,7-8,11-12H2,1H
    3,(H,23,24,25)/t17-,20-,2
    1+/m0/s1;
    FMXQAKFCTVPOGB-DZFGPLHGSA-N    		 CC1(CC2(C1)CCN2C(=O)c3cnc(nc3)NC4Cc5ccc(
    cc5C4)Cl)O; CC1(CC2(C1)CCN2C(=O)c3cnc(nc
    3)N[C@@H]4Cc5ccc(cc5C4)Cl)O; C[C]1(O)C[C
    ]2(CCN2C(=O)c3cnc(N[CH]4Cc5ccc(Cl)cc5C4)
    nc3)C1; C[C@@]1(O)C[C@@]2(CCN2C(=O)c3cnc
    (N[C@@H]4Cc5ccc(Cl)cc5C4)nc3)C1; O=C(c1c
    nc(NC2Cc3ccc(Cl)cc3C2)nc1)N1CCC21CC(C)(O
    )C2    		 (2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6S)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone
    44484 YP6
    CHEMBL1879649
    ZINC000003543629    		 1 C16 H12 F N3 O2 S InChI=1S/C16H12FN3O2S/c17
    -11-4-3-5-12(8-11)22-9-15
    (21)20-16-19-14(10-23-16)
    13-6-1-2-7-18-13/h1-8,10H
    ,9H2,(H,19,20,21);
    NMSQSTANKRXRFA-UHFFFAOYSA-N    		 Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1; c1
    ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)F    		 2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
    44485 YP8 5 C23 H20 Cl N7 O InChI=1S/C23H20ClN7O/c1-3
    0-10-9-20(28-30)16-7-8-19
    (24)17(12-16)14-25-22-27-
    23-26-18(13-21(32)31(23)2
    9-22)11-15-5-3-2-4-6-15/h
    2-10,12-13H,11,14H2,1H3,(
    H2,25,26,27,29);
    SOXDVBYVZVNDNX-UHFFFAOYSA-N    		 Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=
    C(N4)Cc5ccccc5)Cl; Cn1ccc(n1)c2ccc(Cl)c(
    CNc3nn4C(=O)C=C(Cc5ccccc5)Nc4n3)c2; Cn1c
    cc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)Cc2cccc
    c2)c(Cl)cc1    		 (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    44486 YP9 1 C25 H23 N5 O3 InChI=1S/C25H23N5O3/c1-33
    -23-10-17(8-15-4-2-3-5-20
    (15)23)25(32)30-13-18-11-
    29(12-19(18)14-30)24(31)1
    6-6-7-21-22(9-16)27-28-26
    -21/h2-10,18-19H,11-14H2,
    1H3,(H,26,27,28)/t18-,19-
    /m0/s1;
    OFGYEQIUHWWSBV-OALUTQOASA-N    		 COc1cc(cc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@
    H]4C3)C(=O)c5ccc6[nH]nnc6c5; COc1cc(cc2c
    cccc12)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5c
    cc6[nH]nnc6c5; COc1cc(cc2c1cccc2)C(=O)N3
    C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[
    nH]6; COc1cc(cc2ccccc21)C(=O)N1CC2CN(CC2
    C1)C(=O)c1cc2nn[NH]c2cc1; COc1cc(cc2c1cc
    cc2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)n
    n[nH]6    		 [(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
    44487 YPA
    CHEMBL86658
    DB04270
    ZINC000001910340    		 1 C25 H25 N O4 InChI=1S/C25H25NO4/c1-2-2
    9-24(25(27)28)17-18-11-13
    -19(14-12-18)30-16-15-26-
    22-9-5-3-7-20(22)21-8-4-6
    -10-23(21)26/h3-14,24H,2,
    15-17H2,1H3,(H,27,28)/t24
    -/m0/s1;
    WUZIMDSVRIBNNI-DEOSSOPVSA-N    		 CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24)
    cc1)C(O)=O; CCO[CH](Cc1ccc(OCCn2c3ccccc3
    c4ccccc24)cc1)C(O)=O; CCOC(Cc1ccc(cc1)OC
    Cn2c3ccccc3c4c2cccc4)C(=O)O; CCO[C@@H](C
    c1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O;
    O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3ccc
    c2)cc4    		 (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID
    44488 YPB 1 C27 H27 N3 O6 InChI=1S/C27H27N3O6/c1-4-
    30-24-23(25(31)29-27(30)3
    3)22-18-10-9-15(2)13-20(1
    8)35-12-11-34-19-8-6-5-7-
    17(19)14-36-26(32)21(22)1
    6(3)28-24/h5-10,13,22,28H
    ,4,11-12,14H2,1-3H3,(H,29
    ,31,33)/t22-/m1/s1;
    ILMBIUFRDHNTSS-JOCHJYFZSA-N    		 CCN1C2=C([C@@H]3c4ccc(cc4OCCOc5ccccc5COC
    (=O)C3=C(N2)C)C)C(=O)NC1=O; CCN1C(=O)NC(
    =O)C2=C1NC(=C3[C@H]2c4ccc(C)cc4OCCOc5ccc
    cc5COC3=O)C; CCN1C(=O)NC(=O)C2=C1NC(=C3[
    CH]2c4ccc(C)cc4OCCOc5ccccc5COC3=O)C; CCN
    1C2=C(C3c4ccc(cc4OCCOc5ccccc5COC(=O)C3=C
    (N2)C)C)C(=O)NC1=O; Cc1ccc2c(OCCOc3ccccc
    3COC(=O)C3=C(C)NC=4N(CC)C(=O)NC(=O)C=4C3
    2)c1    		 (4bS)-1-ethyl-7,20-dimethyl-4b,10,11,21-tetrahydro-2H,17H-dibenzo[12',13':5',6'][1,4,8]trioxacyclotridecino[11',10':4,5]pyrido[2,3-d]pyrimidine-2,4,19(1H,3H)-trione;
    JJ-II-363A
    44489 YPC 0 C50 H95 N O7 S InChI=1S/C50H95NO7S/c1-4-
    7-10-13-16-19-22-24-26-29
    -31-34-37-40-48(53)57-42-
    45(58-49(54)41-38-35-32-2
    8-21-18-15-12-9-6-3)43-59
    -44-46(50(55)56)51-47(52)
    39-36-33-30-27-25-23-20-1
    7-14-11-8-5-2/h45-46H,4-4
    4H2,1-3H3,(H,51,52)(H,55,
    56)/t45-,46+/m0/s1;
    LRDSOWCGPSRBHX-CRCOQUFZSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](C(
    =O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
    CCCC; O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C
    (=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCC
    C; CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](NC
    (=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C
    @@H](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)C
    CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(CSC
    C(C(=O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC
    CCCCCCCC    		 S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
    44490 YPD 1 C20 H14 Cl N3 O5 S InChI=1S/C20H14ClN3O5S/c1
    -12-18(11-23-29-12)19(25)
    17(10-22)20(26)24-14-4-8-
    16(9-5-14)30(27,28)15-6-2
    -13(21)3-7-15/h2-9,11,25H
    ,1H3,(H,24,26)/b19-17-;
    CRJGEGMPYMIJCM-ZPHPHTNESA-N    		 Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)S(=
    O)(=O)c1ccc(Cl)cc1; Cc1oncc1C(O)=C(C#N)C
    (=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3;
    Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)S(=O)
    (=O)c3ccc(cc3)Cl)O; Cc1c(cno1)/C(=C(\C#N
    )/C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)
    /O; Cc1oncc1C(/O)=C(C#N)/C(=O)Nc2ccc(cc2
    )[S](=O)(=O)c3ccc(Cl)cc3    		 (2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
    44491 YPE
    ZINC000584905747    		 0 C24 H19 O5 P InChI=1S/C24H19O5P/c25-15
    -3-1-5-17-7-9-19-11-12-20
    -10-8-18(6-2-4-16-29-30(2
    6,27)28)22-14-13-21(17)23
    (19)24(20)22/h7-14,25H,3-
    4,15-16H2,(H2,26,27,28);
    QWSXKIZRUZWABW-UHFFFAOYSA-N    		 c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCO
    P(=O)(O)O; OCCC#Cc1ccc2ccc3ccc(C#CCCO[P]
    (O)(O)=O)c4ccc1c2c34; O(P(O)(O)=O)CCC#Cc
    1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO    		 4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate
    44492 YPF
    ZINC000584905737    		 0 C22 H19 O5 P InChI=1S/C22H19O5P/c23-13
    -3-1-5-17-7-9-19-11-12-20
    -10-8-18(16-22(20)21(19)1
    5-17)6-2-4-14-27-28(24,25
    )26/h7-12,15-16,23H,3-4,1
    3-14H2,(H2,24,25,26);
    JDPQANOZGIUPKU-UHFFFAOYSA-N    		 OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)
    (O)=O; c1cc2ccc(cc2c3c1ccc(c3)C#CCCO)C#C
    CCOP(=O)(O)O    		 4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate
    44493 YPG
    CHEMBL4290716
    ZINC000584905748    		 20 C14 H22 N6 O10 P2 InChI=1S/C14H22N6O10P2/c1
    5-14-17-12-11(13(23)18-14
    )16-6-20(12)7-3-19(9(21)1
    -2-31(24,25)26)4-8(7)30-5
    -10(22)32(27,28)29/h6-8,1
    0,22H,1-5H2,(H2,24,25,26)
    (H2,27,28,29)(H3,15,17,18
    ,23)/t7-,8-,10+/m1/s1;
    RBYFDIJTTUISNF-MRTMQBJTSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3OC
    [C@@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O;
    c1nc2c(n1C3CN(CC3OCC(O)P(=O)(O)O)C(=O)C
    CP(=O)(O)O)N=C(NC2=O)N; c1nc2c(n1[C@@H]3
    CN(C[C@H]3OC[C@@H](O)P(=O)(O)O)C(=O)CCP(
    =O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N
    1)[CH]3CN(C[CH]3OC[CH](O)[P](O)(O)=O)C(=
    O)CC[P](O)(O)=O    		 [3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid;
    [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
    44494 YPH
    CHEMBL2398642
    ZINC000096272623    		 1 C34 H36 N6 O4 InChI=1S/C34H36N6O4/c41-2
    8-15-18-40(19-16-28)20-21
    -43-29-12-8-25(9-13-29)31
    -22-30-32(36-23-37-33(30)
    44-31)35-17-14-24-6-10-27
    (11-7-24)39-34(42)38-26-4
    -2-1-3-5-26/h1-13,22-23,2
    8,41H,14-21H2,(H,35,36,37
    )(H2,38,39,42);
    WEVRAOPLGYJTLY-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc
    34)c6ccc(OCCN5CCC(O)CC5)cc6; c1ccc(cc1)N
    C(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(
    cc5)OCCN6CCC(CC6)O; OC1CCN(CCOc2ccc(cc2)
    c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c
    4c3)CC1    		 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
    44495 YPI 1 C27 H23 F3 N6 O3 InChI=1S/C27H23F3N6O3/c28
    -27(29,30)13-39-24-16-4-2
    -1-3-14(16)7-23(31-24)26(
    38)36-11-19-17-9-35(10-18
    (17)20(19)12-36)25(37)15-
    5-6-21-22(8-15)33-34-32-2
    1/h1-8,17-20H,9-13H2,(H,3
    2,33,34);
    SVMYVCAWPRQJHP-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(nc2OCC(F)(F)F)C(=O)N3CC4C5
    CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7; c1cc
    c2c(c1)cc(nc2OCC(F)(F)F)C(=O)N3C[C@H]4[C
    @@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6
    )nn[nH]7; FC(F)(F)COc1nc(cc2ccccc12)C(=O
    )N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]4C3)C(=
    O)c6ccc7[nH]nnc7c6; FC(F)(F)COc1nc(cc2cc
    ccc21)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2n
    n[NH]c2cc1; FC(F)(F)COc1nc(cc2ccccc12)C(
    =O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6
    ccc7[nH]nnc7c6    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][1-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]methanone
    44496 YPK 2 C26 H41 N7 O3 InChI=1S/C26H41N7O3/c1-18
    (2)22-16-27-33-23(15-19(3
    )28-25(22)33)29-20-8-12-3
    1(13-9-20)26(35)36-21-10-
    14-32(17-21)24(34)7-6-11-
    30(4)5/h15-16,18,20-21,29
    H,6-14,17H2,1-5H3/t21-/m0
    /s1;
    GRQNIAZNGVLLKQ-NRFANRHFSA-N    		 Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O
    )OC4CCN(C4)C(=O)CCCN(C)C; Cc1cc(n2c(n1)c
    (cn2)C(C)C)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4
    )C(=O)CCCN(C)C; CC(C)c1cnn2c(NC3CCN(CC3)
    C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc1
    2; CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[C@H]4C
    CN(C4)C(=O)CCCN(C)C)cc(C)nc12    		 [(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;
    HYDROXYETHYLAMINE BACE INHIBITOR
    44497 YPL 1 C18 H16 Br N3 O2 InChI=1S/C18H16BrN3O2/c1-
    22-11-14(10-21-22)13-4-2-
    3-12(7-13)9-20-18(24)16-8
    -15(19)5-6-17(16)23/h2-8,
    10-11,23H,9H2,1H3,(H,20,2
    4);
    NPLRYEHCUMHYPR-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
    ; Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)cc
    c1; Cn1cc(cn1)c2cccc(c2)CNC(=O)c3cc(ccc3
    O)Br    		 5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
    44498 YPM 2 C29 H36 N2 O InChI=1S/C29H36N2O/c30-24
    -11-13-25(14-12-24)31-26(
    32)29-17-21-15-27(19-29,2
    2-7-3-1-4-8-22)18-28(16-2
    1,20-29)23-9-5-2-6-10-23/
    h1-10,21,24-25H,11-20,30H
    2,(H,31,32)/t21-,24-,25-,
    27-,28+,29-;
    NVUHXOGQIOZZGY-AVGVDBRCSA-N    		 c1ccc(cc1)C23CC4CC(C2)(CC(C4)(C3)C(=O)NC
    5CCC(CC5)N)c6ccccc6; N[C@H]1CC[C@@H](CC1
    )NC(=O)C23CC4C[C@](C2)(C[C@@](C4)(C3)c5c
    cccc5)c6ccccc6; N[CH]1CC[CH](CC1)NC(=O)C
    23CC4C[C](C2)(C[C](C4)(C3)c5ccccc5)c6ccc
    cc6; O=C(NC1CCC(N)CC1)C12CC3CC(CC(C3)(C1
    )c1ccccc1)(C2)c1ccccc1; c1ccc(cc1)[C@]23
    CC4C[C@](C2)(CC(C4)(C3)C(=O)NC5CCC(CC5)N
    )c6ccccc6    		 (1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
    44499 YPN
    ZINC000002170051    		 2 C7 H8 Cl N O S InChI=1S/C7H8ClNOS/c8-6-1
    -2-7(9-5-6)11-4-3-10/h1-2
    ,5,10H,3-4H2;
    KLOJLJIHCJJDCT-UHFFFAOYSA-N    		 c1cc(ncc1Cl)SCCO; OCCSc1ccc(Cl)cn1 2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL
    44500 YPO 1 C18 H17 F3 N2 O2 InChI=1S/C18H17F3N2O2/c1-
    11(24)23-16-8-5-13(10-15(
    16)22)17(25)9-4-12-2-6-14
    (7-3-12)18(19,20)21/h2-3,
    5-8,10H,4,9,22H2,1H3,(H,2
    3,24);
    NRSSDQYXMLRGOQ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1N)C(=O)CCc2ccc(cc2)C(F)(
    F)F; O=C(C)Nc1ccc(cc1N)C(=O)CCc1ccc(cc1)
    C(F)(F)F    		 N-(2-amino-4-{3-[4-(trifluoromethyl)phenyl]propanoyl}phenyl)acetamide
    44501 YPP
    ZINC000077312497    		 9 C23 H29 N5 O8 S InChI=1S/C23H29N5O8S/c1-4
    -27-10-11-28(19(31)18(27)
    30)22(36)25-13(12-8-6-5-7
    -9-12)16(29)24-14(20(32)3
    3)17-26-15(21(34)35)23(2,
    3)37-17/h5-9,13-15,17,26H
    ,4,10-11H2,1-3H3,(H,24,29
    )(H,25,36)(H,32,33)(H,34,
    35)/t13-,14+,15+,17-/m1/s
    1;
    OKSUEATVFIVTFV-WBTNSWJXSA-N    		 CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2N[CH]
    (C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C
    1=O; CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc
    cc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C
    )C(=O)O)C(=O)O; O=C(NC(C(=O)O)C1SC(C(N1)
    C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O
    )N(CC)CC3; CCN1CCN(C(=O)C1=O)C(=O)NC(c2c
    cccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O
    )O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C
    @@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3c
    cccc3)C(=O)C1=O    		 Hydrolyzed piperacillin;
    (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    44502 YPR
    ZINC000098209650    		 0 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c1-26
    -14-7-8-16-18(9-14)23-17(
    13-5-3-2-4-6-13)11-20(16)
    27-15-10-19(21(24)25)22-1
    2-15/h2-9,11,15,19,22H,10
    ,12H2,1H3,(H,24,25)/t15-,
    19+/m1/s1;
    GCPWMVSFJGFCCB-BEFAXECRSA-N    		 O=C(O)C4NCC(Oc1cc(nc2c1ccc(OC)c2)c3ccccc
    3)C4; COc1ccc2c(c1)nc(cc2OC3CC(NC3)C(=O)
    O)c4ccccc4; COc1ccc2c(O[CH]3CN[CH](C3)C(
    O)=O)cc(nc2c1)c4ccccc4; COc1ccc2c(c1)nc(
    cc2O[C@@H]3C[C@H](NC3)C(=O)O)c4ccccc4; C
    Oc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc
    2c1)c4ccccc4    		 (4R)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-proline
    44503 YPS 2 C26 H38 N2 O2 InChI=1S/C26H38N2O2/c1-2-
    30-18-24-12-19-13-25(15-2
    4,20-6-4-3-5-7-20)17-26(1
    4-19,16-24)23(29)28-22-10
    -8-21(27)9-11-22/h3-7,19,
    21-22H,2,8-18,27H2,1H3,(H
    ,28,29)/t19-,21-,22-,24-,
    25+,26-/m0/s1;
    QUVAMRWCRBWKIJ-OKWRYAMFSA-N    		 CCOCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(C
    C4)N)c5ccccc5; CCOC[C@]12C[C@@H]3C[C@](C
    1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC
    [C@H](N)CC5; O=C(NC1CCC(N)CC1)C12CC3CC(C
    C(COCC)(C3)C1)(C2)c1ccccc1; CCOC[C@@]12C
    [C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CC
    C(CC4)N)c5ccccc5; CCOC[C]12C[CH]3C[C](C1
    )(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH]
    (N)CC5    		 (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
    44504 YPT 1 H4 I2 N2 Pt InChI=1S/2HI.2H2N.Pt/h2*1
    H;2*1H2;/q;;2*-1;+4/p-2;
    YCMIPFLLWKNMSJ-UHFFFAOYSA-L    		 [I-]|[Pt++](|[I-])(N)N; [I-][Pt+2]([I-])
    (N)N; N[Pt+2](N)([I-])[I-]    		 cis-diamino(diiodo)platinum
    44505 YPU 3 C18 H15 Br F N3 O2 InChI=1S/C18H15BrFN3O2/c1
    -23-10-13(9-22-23)11-2-4-
    16(20)12(6-11)8-21-18(25)
    15-7-14(19)3-5-17(15)24/h
    2-7,9-10,24H,8H2,1H3,(H,2
    1,25);
    JGBYCTRORHGCLI-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O
    )c2; Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O
    )c(F)cc1; Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3
    cc(ccc3O)Br)F    		 5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
    44506 YPV
    ZINC000002685254    		 2 C17 H19 N O5 S InChI=1S/C17H19NO5S/c1-2-
    3-4-12-5-7-13(8-6-12)18-2
    4(22,23)14-9-10-16(19)15(
    11-14)17(20)21/h5-11,18-1
    9H,2-4H2,1H3,(H,20,21);
    AJISVEXLPBAKLT-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)C(=O)
    O)O; CCCCc1ccc(N[S](=O)(=O)c2ccc(O)c(c2)
    C(O)=O)cc1; Oc1ccc(cc1C(=O)O)S(=O)(=O)Nc
    1ccc(CCCC)cc1    		 5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
    44507 YPW
    CHEMBL3286812
    ZINC000098209651    		 1 C20 H20 F N5 O3 InChI=1S/C20H20FN5O3/c1-1
    1(15-9-12(21)6-7-13(15)18
    (27)23-2)29-20-17(22)25-1
    0-16(26-20)14-5-4-8-24-19
    (14)28-3/h4-11H,1-3H3,(H2
    ,22,25)(H,23,27)/t11-/m1/
    s1;
    AMLQLZSHSQNJKQ-LLVKDONJSA-N    		 Fc1cc(c(C(=O)NC)cc1)C(Oc3nc(c2cccnc2OC)c
    nc3N)C; C[C@H](c1cc(ccc1C(=O)NC)F)Oc2c(n
    cc(n2)c3cccnc3OC)N; CC(c1cc(ccc1C(=O)NC)
    F)Oc2c(ncc(n2)c3cccnc3OC)N; CNC(=O)c1ccc
    (F)cc1[CH](C)Oc2nc(cnc2N)c3cccnc3OC; CNC
    (=O)c1ccc(F)cc1[C@@H](C)Oc2nc(cnc2N)c3cc
    cnc3OC    		 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide
    44508 YPZ
    ZINC000098209652    		 0 C15 H15 N3 O4 InChI=1S/C15H15N3O4/c16-1
    1(15(21)22)6-9-7-12(14(20
    )8-13(9)19)18-17-10-4-2-1
    -3-5-10/h1-5,7-8,11,17,20
    H,6,16H2,(H,21,22)/b18-12
    -/t11-/m0/s1;
    HWMLKSHHDSRXER-YXQUIRMVSA-N    		 N[CH](CC1=CC(=NNc2ccccc2)C(=CC1=O)O)C(O)
    =O; c1ccc(cc1)NN=C2C=C(C(=O)C=C2O)CC(C(=
    O)O)N; c1ccc(cc1)N/N=C\2/C=C(C(=O)C=C2O)
    C[C@@H](C(=O)O)N; O=C2C=C(O)\C(=N/Nc1ccc
    cc1)C=C2CC(C(=O)O)N; N[C@@H](CC1=C/C(=N/
    Nc2ccccc2)C(=CC1=O)O)C(O)=O    		 3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]-L-alanine
    44509 YQ0 1 C27 H36 F N5 O6 S InChI=1S/C27H36FN5O6S/c28
    -27(40(29,36)37)5-7-31(8-
    6-27)26(35)33-15-21-13-32
    (14-22(21)16-33)25(34)20-
    11-23(19-1-2-19)30-24(12-
    20)39-17-18-3-9-38-10-4-1
    8/h11-12,18-19H,1-10,13-1
    7H2,(H2,29,36,37);
    AHTXEBBIVIUPPJ-UHFFFAOYSA-N    		 NS(=O)(=O)C1(F)CCN(CC1)C(=O)N1CC=2CN(CC=
    2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; N[
    S](=O)(=O)C1(F)CCN(CC1)C(=O)N2CC3=C(C2)C
    N(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6; c
    1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C
    4)CN(C5)C(=O)N6CCC(CC6)(F)S(=O)(=O)N    		 1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-4-fluoropiperidine-4-sulfonamide
    44510 YQ1 3 C20 H44 N InChI=1S/C20H44N/c1-5-9-1
    3-17-21(18-14-10-6-2,19-1
    5-11-7-3)20-16-12-8-4/h5-
    20H2,1-4H3;
    BTVOGRXNCYUFMB-UHFFFAOYSA-N    		 CCCCC[N](CCCCC)(CCCCC)CCCCC 1-(tripentyl-$l^{4}-azanyl)pentane
    44511 YQ2 2 C23 H27 N4 O3 InChI=1S/C23H26N4O3/c1-15
    -12-18(16(2)24-19-9-5-4-8
    -17(19)23(29)30)22-25-20(
    13-21(28)27(22)14-15)26-1
    0-6-3-7-11-26/h4-5,8-9,12
    ,14,16,24H,3,6-7,10-11,13
    H2,1-2H3/p+1/t16-/m1/s1;
    QCAAPBLGXMBOBO-MRXNPFEDSA-O    		 O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC
    2=O)N1CCCCC1; Cc1cc(c2[n+](c1)C(=O)CC(=N
    2)N3CCCCC3)C(C)Nc4ccccc4C(=O)O; C[CH](Nc
    1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23
    )N4CCCCC4; C[C@@H](Nc1ccccc1C(O)=O)c2cc(
    C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4; Cc1cc(c2
    [n+](c1)C(=O)CC(=N2)N3CCCCC3)[C@@H](C)Nc
    4ccccc4C(=O)O    		 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
    44512 YQ3 1 C21 H16 Cl N3 O2 InChI=1S/C21H16ClN3O2/c1-
    13-2-3-16(18(22)8-13)15-9
    -17(21(26)27)20-19(10-15)
    24-12-25(20)11-14-4-6-23-
    7-5-14/h2-10,12H,11H2,1H3
    ,(H,26,27);
    BLIMBRVIWSATHU-UHFFFAOYSA-N    		 Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O)
    c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3
    Cc4ccncc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3nc
    n(Cc4ccncc4)c3c(c2)C(O)=O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid
    44513 YQ4 2 C26 H40 N O InChI=1S/C26H40NO/c1-4-7-
    19-27(20-8-5-2,21-9-6-3)2
    2-23-15-17-25(18-16-23)26
    (28)24-13-11-10-12-14-24/
    h10-18,26,28H,4-9,19-22H2
    ,1-3H3/t26-/m1/s1;
    DQUWSYFZBXCPSD-AREMUKBSSA-N    		 CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)C(c2ccccc2
    )O; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)[CH](O
    )c2ccccc2; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1
    )[C@H](O)c2ccccc2; CCCC[N](CCCC)(CCCC)Cc
    1ccc(cc1)[C@@H](c2ccccc2)O    		 (~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol
    44514 YQ5 1 C25 H24 F4 N8 O4 S InChI=1S/C25H24F4N8O4S/c1
    -14-32-34-37(33-14)13-16-
    6-19(25(27,28)29)4-2-15(1
    6)3-5-22(38)35-9-17-11-36
    (12-18(17)10-35)24(39)23-
    21(26)7-20(8-31-23)42(30,
    40)41/h2,4,6-8H,3,5,9-13H
    2,1H3,(H2,30,40,41);
    KZWCVIBEUNXBPZ-UHFFFAOYSA-N    		 NS(=O)(=O)c1cc(F)c(nc1)C(=O)N1CC=2CN(CC=
    2C1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
    ; Cc1nnn(Cc2cc(ccc2CCC(=O)N3CC4=C(C3)CN(
    C4)C(=O)c5ncc(cc5F)[S](N)(=O)=O)C(F)(F)F
    )n1; Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CC4=C(
    C3)CN(C4)C(=O)c5c(cc(cn5)S(=O)(=O)N)F)C(
    F)(F)F    		 5-fluoro-6-[5-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide
    44515 YQ7
    CHEMBL4863477    		 1 C16 H12 Cl N5 O InChI=1S/C16H12ClN5O/c1-8
    -7-18-4-3-10(8)11-5-12-14
    (6-13(11)17)20-16(23)22-1
    5(12)19-9(2)21-22/h3-7H,1
    -2H3,(H,20,23);
    FVTXWRGKBOWNPA-UHFFFAOYSA-N    		 Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl;
    Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)
    C; Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc
    4C    		 (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
    44516 YQ8 1 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c1-
    11-8-14-17-15(9-16(24-2)1
    8(14)25-3)21-10-22-19(17)
    23(11)13-6-4-12(20)5-7-13
    /h4-10H,1-3H3;
    JOBFAFOYRWCTPD-UHFFFAOYSA-N    		 COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)
    cc4; CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(
    cc4)Cl; Clc1ccc(cc1)N1C(C)=Cc2c(OC)c(cc3
    ncnc1c32)OC    		 4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline
    44517 YQ9 1 C26 H25 F3 N6 O3 InChI=1S/C26H25F3N6O3/c27
    -26(28,29)12-38-23-16(13-
    1-2-13)5-15(7-30-23)25(37
    )35-10-19-17-8-34(9-18(17
    )20(19)11-35)24(36)14-3-4
    -21-22(6-14)32-33-31-21/h
    3-7,13,17-20H,1-2,8-12H2,
    (H,31,32,33);
    ODUJWCLJMROQME-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]
    5[C@H]4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)
    C7CC7)nn[nH]2; c1cc2c(cc1C(=O)N3CC4C(C3)
    C5C4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7C
    C7)nn[nH]2; FC(F)(F)COc1ncc(cc1C2CC2)C(=
    O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6c
    cc7[nH]nnc7c6; FC(F)(F)COc1ncc(cc1C2CC2)
    C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3
    )C(=O)c6ccc7[nH]nnc7c6; FC(F)(F)COc1ncc(
    cc1C1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1c
    c2nn[NH]c2cc1    		 [(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
    44518 YQA 1 C7 H7 N O5 InChI=1S/C7H7NO5/c9-3-1-4
    (6(10)11)5(7(12)13)8-2-3/
    h2-3,9H,1H2,(H,10,11)(H,1
    2,13)/t3-/m1/s1;
    DNLLCWBTFPFCLN-GSVOUGTGSA-N    		 C1[C@H](C=NC(=C1C(=O)O)C(=O)O)O; C1C(C=N
    C(=C1C(=O)O)C(=O)O)O; O[C@@H]1CC(=C(N=C1
    )C(O)=O)C(O)=O; O[CH]1CC(=C(N=C1)C(O)=O)
    C(O)=O    		 5-hydroxy,-4,5-dihydroquinolinate
    44519 YQB 2 C24 H25 N5 O3 InChI=1S/C24H25N5O3/c1-15
    -12-18(16(2)26-20-9-5-4-8
    -17(20)24(31)32)22-27-21(
    28-10-6-3-7-11-28)19(13-2
    5)23(30)29(22)14-15/h4-5,
    8-9,12,14,16,26H,3,6-7,10
    -11H2,1-2H3,(H,31,32)/t16
    -/m1/s1;
    KKORABQVCKPBGA-MRXNPFEDSA-N    		 C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=
    C(N=C23)N4CCCCC4)C#N)C; CC1=CN2C(=NC(=C(
    C2=O)C#N)N3CCCCC3)C(=C1)[C@@H](C)Nc4cccc
    c4C(=O)O; O=C(O)c1ccccc1NC(C)C1=CC(C)=CN
    2C1=NC(=C(C#N)C2=O)N1CCCCC1; C[C@@H](Nc1
    ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=C(N=C23)N
    4CCCCC4)C#N)C; CC1=CN2C(=NC(=C(C2=O)C#N)
    N3CCCCC3)C(=C1)C(C)Nc4ccccc4C(=O)O    		 (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium
    44520 YQC 1 C24 H22 Cl N7 O InChI=1S/C24H22ClN7O/c1-3
    1-12-11-21(29-31)17-8-10-
    20(25)18(13-17)15-26-23-2
    8-24-27-19(14-22(33)32(24
    )30-23)9-7-16-5-3-2-4-6-1
    6/h2-6,8,10-14H,7,9,15H2,
    1H3,(H2,26,27,28,30);
    RKWQTJRTEKUTHG-UHFFFAOYSA-N    		 Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc
    5ccccc5)Nc4n3)c2; Cn1ccc(n1)c1cc(CNc2nc3
    NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1; Cn1c
    cc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4
    )CCc5ccccc5)Cl    		 (8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    44521 YQD
    CHEMBL4863017    		 1 C18 H16 Cl N5 O3 S InChI=1S/C18H16ClN5O3S/c1
    -9-6-11(23-28(3,26)27)4-5
    -12(9)13-7-14-16(8-15(13)
    19)21-18(25)24-17(14)20-1
    0(2)22-24/h4-8,23H,1-3H3,
    (H,21,25);
    RXWRFWXLZLLXSL-UHFFFAOYSA-N    		 Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S]
    (C)(=O)=O)cc4C; Cc1cc(ccc1c2cc-3c(cc2Cl)
    NC(=O)n4c3nc(n4)C)NS(=O)(=O)C; CS(=O)(=O
    )Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)
    cc1Cl    		 N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
    44522 YQF 2 C15 H17 F4 N O InChI=1S/C15H17F4NO/c16-1
    3-3-1-11(2-4-13)12-6-9-20
    (10-7-12)14(21)5-8-15(17,
    18)19/h1-4,12H,5-10H2;
    ITAKDOUYMNISSA-UHFFFAOYSA-N    		 Fc1ccc(cc1)C2CCN(CC2)C(=O)CCC(F)(F)F; c1
    cc(ccc1C2CCN(CC2)C(=O)CCC(F)(F)F)F    		 4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one
    44523 YQG
    CHEMBL4863322    		 2 C20 H16 Cl N7 O3 S InChI=1S/C20H16ClN7O3S/c1
    -10-7-12(27-32(30,31)19-2
    2-5-6-23-19)3-4-13(10)14-
    8-15-17(9-16(14)21)25-20(
    29)28-18(15)24-11(2)26-28
    /h3-9,27H,1-2H3,(H,22,23)
    (H,25,29);
    MJDFVGVHKKUOFT-UHFFFAOYSA-N    		 Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)
    C)NS(=O)(=O)c5[nH]ccn5; Cc1nn2C(=O)Nc3cc
    (Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]cc
    n5)cc4C; O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC
    (=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1    		 N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
    44524 YQH 1 C16 H13 N3 O4 InChI=1S/C16H13N3O4/c1-9(
    20)11-3-5-12(6-4-11)19-16
    (22)13(7-17)15(21)14-8-18
    -23-10(14)2/h3-6,8,21H,1-
    2H3,(H,19,22)/b15-13-;
    QDFLPOTVNLFIHJ-SQFISAMPSA-N    		 Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)C(=O)
    C)O; Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(c
    c2)C(=O)C)/O; CC(=O)c1ccc(NC(=O)C(C#N)=C
    (O)c2cnoc2C)cc1; Cc1oncc1C(/O)=C(\C#N)C(
    =O)Nc1ccc(cc1)C(C)=O; CC(=O)c1ccc(NC(=O)
    /C(C#N)=C(O)/c2cnoc2C)cc1    		 (2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
    44525 YQI 2 C8 H11 N3 O3 InChI=1S/C8H11N3O3/c1-2-5
    (8(13)14)10-7(12)6-3-4-9-
    11-6/h3-5H,2H2,1H3,(H,9,1
    1)(H,10,12)(H,13,14)/t5-/
    m0/s1;
    ASNWLZWZIDHNOQ-YFKPBYRVSA-N    		 CC[CH](NC(=O)c1cc[nH]n1)C(O)=O; CC[C@@H]
    (C(=O)O)NC(=O)c1cc[nH]n1; CCC(C(=O)O)NC(
    =O)c1cc[nH]n1; CC[C@H](NC(=O)c1cc[nH]n1)
    C(O)=O    		 (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid
    44526 YQJ 2 C21 H34 N6 O2 InChI=1S/C21H34N6O2/c1-25
    (2)10-7-9-22-21-23-17-13-
    19(29-6)18(28-5)12-16(17)
    20(24-21)27-11-8-15(14-27
    )26(3)4/h12-13,15H,7-11,1
    4H2,1-6H3,(H,22,23,24);
    YLRHAJMWBVABHS-UHFFFAOYSA-N    		 CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C)
    C)OC)OC; CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n
    1)N1CCC(C1)N(C)C; COc1cc2nc(NCCCN(C)C)nc
    (N3CCC(C3)N(C)C)c2cc1OC    		 N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
    44527 YQK 4 C19 H20 N3 O9 P InChI=1S/C19H20N3O9P/c1-1
    0-16(23)12(11(7-20-10)9-3
    1-32(28,29)30)8-21-15(17(
    24)25)6-19(27)13-4-2-3-5-
    14(13)22-18(19)26/h2-5,7-
    8,20,23,27H,6,9H2,1H3,(H,
    22,26)(H,24,25)(H2,28,29,
    30)/b12-8-,21-15+/t19-/m0
    /s1;
    MNDDBLQWOZGYHE-LDSSDFKRSA-N    		 O=P(O)(O)OCC/1=CNC(C)=C(O)C\1=C\N=C(/CC1
    (O)c2ccccc2NC1=O)C(=O)O; CC1=C(O)C(=C\N=
    C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=C
    N1)CO[P](O)(O)=O; CC1=C(C(=CN=C(CC2(c3cc
    ccc3NC2=O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O;
    CC1=C(/C(=C\N=C(/C[C@@]2(c3ccccc3NC2=O)
    O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O; CC1=C(O
    )C(=CN=C(C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)
    C(=CN1)CO[P](O)(O)=O    		 (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid
    44528 YQL 1 C20 H20 Cl N3 O3 InChI=1S/C20H20ClN3O3/c1-
    12-2-3-14(16(21)8-12)13-9
    -15(20(25)26)19-17(10-13)
    22-18(23-19)11-24-4-6-27-
    7-5-24/h2-3,8-10H,4-7,11H
    2,1H3,(H,22,23)(H,25,26);
    VUKBMIDXDNOSLK-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4C
    COCC4)C(=O)O; O=C(O)c1cc(cc2[NH]c(CN3CCO
    CC3)nc12)c1ccc(C)cc1Cl; Cc1ccc(c(Cl)c1)c
    2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O    		 (6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid
    44529 YQM
    CHEMBL4597183
    ZINC000200151468    		 1 C27 H31 F N4 O8 InChI=1S/C27H31FN4O8/c1-3
    1(2)20-13-8-11-7-12-14(28
    )9-15(30-16(33)10-32-5-3-
    4-6-32)21(34)18(12)22(35)
    17(11)24(37)27(13,40)25(3
    8)19(23(20)36)26(29)39/h9
    ,11,13,20,34-35,38,40H,3-
    8,10H2,1-2H3,(H2,29,39)(H
    ,30,33)/t11-,13-,20-,27-/
    m0/s1;
    AKLMFDDQCHURPW-ISIOAQNYSA-N    		 CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5
    CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O
    )C1=O)O)O; O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C
    (=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O
    )CN1CCCC1; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4
    c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C
    @]2(O)C(=C(C(N)=O)C1=O)O)O; CN(C)[C@H]1[
    C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@
    ]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F; CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O)
    C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F    		 Eravacycline
    44530 YQN 4 C28 H33 N5 O4 InChI=1S/C28H33N5O4/c1-28
    (2,3)19-11-13-21(14-12-19
    )33(26(36)22-17-30-27(37)
    32-24(22)34)23(18-8-7-15-
    29-16-18)25(35)31-20-9-5-
    4-6-10-20/h7-8,11-17,20,2
    2-23H,4-6,9-10H2,1-3H3,(H
    ,31,35)(H,32,34,37)/t22-,
    23-/m0/s1;
    IZDUHWAQOVIQDS-GOTSBHOMSA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)[CH]4C=NC(=O)NC4=O; CC(C)(
    C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3CC
    CCC3)C(=O)C4C=NC(=O)NC4=O; CC(C)(C)c1ccc
    (cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4
    C=NC(=O)NC4=O; CC(C)(C)c1ccc(cc1)N([C@H]
    (C(=O)NC2CCCCC2)c3cccnc3)C(=O)[C@H]4C=NC
    (=O)NC4=O    		 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide
    44531 YQO 2 C13 H10 Cl2 N2 O3 InChI=1S/C13H10Cl2N2O3/c1
    4-7-1-2-8(9(15)5-7)10-6-1
    3(20-17-10)4-3-11(18)16-1
    2(13)19/h1-2,5H,3-4,6H2,(
    H,16,18,19)/t13-/m0/s1;
    KFAVXUHSPFYSLI-ZDUSSCGKSA-N    		 c1cc(c(cc1Cl)Cl)C2=NOC3(C2)CCC(=O)NC3=O;
    Clc1ccc(c(Cl)c1)C2=NO[C]3(CCC(=O)NC3=O)
    C2; c1cc(c(cc1Cl)Cl)C2=NO[C@]3(C2)CCC(=O
    )NC3=O; Clc1ccc(c(Cl)c1)C2=NO[C@@]3(CCC(
    =O)NC3=O)C2    		 (5S)-3-(2,4-dichlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
    44532 YQP 4 C14 H21 N3 O7 S InChI=1S/C14H21N3O7S/c1-2
    5(5-3-7(15)13(21)22)6-8-1
    0(19)11(20)12(24-8)17-4-2
    -9(18)16-14(17)23/h2,4,7-
    8,10-12,19-20H,1,3,5-6,15
    H2,(H,21,22)(H,16,18,23)/
    t7-,8+,10+,11+,12+,25-/m0
    /s1;
    HBPDMWXHIXRRKQ-GGUSWIIGSA-N    		 N[CH](CC[S](=C)C[CH]1O[CH]([CH](O)[CH]1O
    )N2C=CC(=O)NC2=O)C(O)=O; C=S(CC[C@@H](C(
    =O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C
    =CC(=O)NC2=O)O)O; N[C@@H](CC[S](=C)C[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=
    O)C(O)=O; O=C(O)C(N)CCS(=C)CC1OC(N2C=CC(
    =O)NC2=O)C(O)C1O; C=S(CCC(C(=O)O)N)CC1C(
    C(C(O1)N2C=CC(=O)NC2=O)O)O    		 (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid
    44533 YQQ 2 C19 H16 Br N3 O4 S InChI=1S/C19H16BrN3O4S/c2
    0-12-4-5-16(24)15(7-12)18
    (27)21-9-11-2-1-3-13(6-11
    )22-19-23-14(10-28-19)8-1
    7(25)26/h1-7,10,24H,8-9H2
    ,(H,21,27)(H,22,23)(H,25,
    26);
    CANFWKOSIVKKCK-UHFFFAOYSA-N    		 Brc1cc(c(O)cc1)C(=O)NCc1cc(ccc1)Nc1nc(cs
    1)CC(=O)O; OC(=O)Cc1csc(Nc2cccc(CNC(=O)c
    3cc(Br)ccc3O)c2)n1; c1cc(cc(c1)Nc2nc(cs2
    )CC(=O)O)CNC(=O)c3cc(ccc3O)Br    		 (2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid
    44534 YQR 1 C22 H25 N5 O4 InChI=1S/C22H25N5O4/c1-12
    (27-11-22(31-21(27)30)6-1
    3(7-22)8-23)15-4-3-5-16-1
    7(14-9-24-26(2)10-14)19(2
    0(28)29)25-18(15)16/h3-5,
    9-10,12-13,25H,6-8,11,23H
    2,1-2H3,(H,28,29)/t12-,13
    -,22-/m0/s1;
    BKNRKINLTFUPKK-MZFXBISCSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)C)C(=O
    )O)N4CC5(CC(C5)CN)OC4=O; C[CH](N1C[C]2(C
    [CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c
    4c5cnn(C)c5; CC(c1cccc2c1[nH]c(c2c3cnn(c
    3)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H](
    N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[n
    H]c(C(O)=O)c4c5cnn(C)c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    44535 YQS 1 C10 H17 N2 O13 P3 S InChI=1S/C10H17N2O13P3S/c
    1-5-3-12(10(15)11-9(5)14)
    8-2-6(13)7(23-8)4-22-28(2
    1,29)25-27(19,20)24-26(16
    ,17)18/h3,6-8,13H,2,4H2,1
    H3,(H,19,20)(H,21,29)(H,1
    1,14,15)(H2,16,17,18)/t6-
    ,7+,8+,28-/m0/s1;
    PXHHTOSRELKWOE-ISVKTPMGSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OP(=
    O)(O)OP(=O)(O)O)S)O; CC1=CN(C(=O)NC1=O)[
    C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(OP(=O)
    (O)OP(=O)(O)O)S)O; CC1=CN([C@H]2C[C@H](O
    )[C@@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O)
    (O)=O)O2)C(=O)NC1=O; CC1=CN([CH]2C[CH](O
    )[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=
    O)O2)C(=O)NC1=O    		 [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
    44536 YQT 1 C16 H11 N3 InChI=1S/C16H11N3/c1-4-17
    -5-2-11(1)15-10-19-16-8-1
    3-9-18-6-3-12(13)7-14(15)
    16/h1-10,19H;
    DFIYULDPYGDCHT-UHFFFAOYSA-N    		 [nH]1cc(c2ccncc2)c3cc4ccncc4cc13; c1cncc
    c1c2c[nH]c3c2cc4ccncc4c3    		 3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline
    44537 YQU 1 C23 H19 Cl N2 O2 InChI=1S/C23H19ClN2O2/c1-
    15-7-8-18(20(24)11-15)17-
    12-19(23(27)28)22-21(13-1
    7)25-14-26(22)10-9-16-5-3
    -2-4-6-16/h2-8,11-14H,9-1
    0H2,1H3,(H,27,28);
    PJTHFHWPRCRNHR-UHFFFAOYSA-N    		 Cc1ccc(c2cc3ncn(CCc4ccccc4)c3c(c2)C(=O)O
    )c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn
    3CCc4ccccc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3
    ncn(CCc4ccccc4)c3c(c2)C(O)=O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid
    44538 YQV
    CHEMBL5081163    		 1 C42 H59 F N6 O6 S InChI=1S/C42H59FN6O6S/c1-
    4-39(50)48-24-35-23-34(48
    )25-49(35)56(52,53)36-14-
    12-33(13-15-36)47-27-41(2
    8-47,55-3)26-46-20-16-30(
    17-21-46)42(29-45-18-7-19
    -45,31-8-5-9-32(43)22-31)
    37-10-6-11-38(37)44-40(51
    )54-2/h5,8-9,12-15,22,30,
    34-35,37-38H,4,6-7,10-11,
    16-21,23-29H2,1-3H3,(H,44
    ,51)/t34-,35-,37-,38-,42-
    /m0/s1;
    STSQDMRLPJISBS-SZDLQPMWSA-N    		 CCC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c3cc
    c(cc3)N4CC(C4)(CN5CCC(CC5)[C@@](CN6CCC6)
    (c7cccc(c7)F)[C@H]8CCC[C@@H]8NC(=O)OC)OC
    ; O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN
    2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C
    1)N1CC2CC1CN2C(=O)CC; CCC(=O)N1C[CH]2C[C
    H]1CN2[S](=O)(=O)c3ccc(cc3)N4C[C](CN5CC[
    CH](CC5)[C](CN6CCC6)([CH]7CCC[CH]7NC(=O)
    OC)c8cccc(F)c8)(C4)OC; CCC(=O)N1CC2CC1CN
    2S(=O)(=O)c3ccc(cc3)N4CC(C4)(CN5CCC(CC5)
    C(CN6CCC6)(c7cccc(c7)F)C8CCCC8NC(=O)OC)O
    C; CCC(=O)N1C[C@@H]2C[C@H]1CN2[S](=O)(=O
    )c3ccc(cc3)N4C[C@](CN5CC[C@@H](CC5)[C@](
    CN6CCC6)([C@H]7CCC[C@@H]7NC(=O)OC)c8cccc
    (F)c8)(C4)OC    		 methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate
    44539 YQW 1 C22 H23 N5 O5 InChI=1S/C22H23N5O5/c1-11
    (27-10-22(32-21(27)31)6-1
    2(7-22)8-23)14-3-2-4-15-1
    7(13-5-16(28)26-24-9-13)1
    9(20(29)30)25-18(14)15/h2
    -5,9,11-12,25H,6-8,10,23H
    2,1H3,(H,26,28)(H,29,30)/
    t11-,12-,22-/m0/s1;
    CGFMMSFCBYQRSU-IBILFNBTSA-N    		 CC(c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)
    O)N4CC5(CC(C5)CN)OC4=O; C[C@@H](c1cccc2c
    1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(
    C5)CN)OC4=O; C[CH](N1C[C]2(C[CH](CN)C2)O
    C1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN
    =C5; C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O
    )c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridazin-4-yl)-1~{H}-indole-2-carboxylic acid
    44540 YQX 2 C8 H12 O5 InChI=1S/C8H12O5/c9-6(8(1
    2)13)4-2-1-3-5-7(10)11/h1
    -5H2,(H,10,11)(H,12,13);
    HAGOOZVJLSSXGZ-UHFFFAOYSA-N    		 OC(=O)CCCCCC(=O)C(O)=O; C(CCC(=O)C(=O)O)
    CCC(=O)O    		 2-oxidanylideneoctanedioic acid
    44541 YQY
    CHEMBL2146888
    ZINC000060325246    		 1 C17 H15 F3 I N3 O2 InChI=1S/C17H15F3IN3O2/c1
    8-11-3-2-10(16(25)24-7-17
    (26,6-22)8-24)15(14(11)20
    )23-13-4-1-9(21)5-12(13)1
    9/h1-5,23,26H,6-8,22H2;
    GLTAPZSWBNABCW-UHFFFAOYSA-N    		 O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(
    CN)C3; c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O
    )N3CC(C3)(CN)O; NCC1(O)CN(C1)C(=O)c2ccc(
    F)c(F)c2Nc3ccc(I)cc3F    		 [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE
    44542 YQZ 1 C21 H21 N5 O InChI=1S/C21H21N5O/c1-2-6
    -18-13-19(27)26-21(23-18)
    24-20(25-26)22-14-15-9-11
    -17(12-10-15)16-7-4-3-5-8
    -16/h3-5,7-13H,2,6,14H2,1
    H3,(H2,22,23,24,25);
    LHRSTBCKWMKJQO-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)c4cccc
    c4)N1; O=C1C=C(Nc2nc(nn12)NCc1ccc(cc1)c1
    ccccc1)CCC; CCCC1=CC(=O)n2nc(NCc3ccc(cc3
    )c4ccccc4)nc2N1    		 (8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    44543 YR0
    CHEMBL5190816    		 1 C31 H32 N6 O4 S InChI=1S/C31H32N6O4S/c1-3
    5(2)30(39)24-15-20-17-32-
    31(34-29(20)37(24)22-5-3-
    4-6-22)33-21-9-7-19(8-10-
    21)23-18-42-28-25(38)16-2
    6(41-27(23)28)36-11-13-40
    -14-12-36/h7-10,15-18,22H
    ,3-6,11-14H2,1-2H3,(H,32,
    33,34);
    XJKTXWSMMWPNTP-UHFFFAOYSA-N    		 O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc
    5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7; CN(C)
    C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5
    csc6c5OC(=CC6=O)N7CCOCC7; CN(C)C(=O)c1cc
    2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CC
    OCC6)nc2n1C7CCCC7    		 7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    44544 YR1
    CHEMBL1236913
    ZINC000008763911    		 1 C24 H16 N2 O8 InChI=1S/C24H16N2O8/c27-1
    8-11-10-16(12-17(18)24(31
    )32)25-20(13-6-8-15(9-7-1
    3)26(33)34)19(22(29)23(25
    )30)21(28)14-4-2-1-3-5-14
    /h1-12,20,27,29H,(H,31,32
    )/t20-/m0/s1;
    SHWIONPIUOUFNT-FQEVSTJZSA-N    		 OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+]([
    O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4; [O-][N
    +](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O)
    c(C(=O)O)c2)C(=O)c4ccccc4; c1ccc(cc1)C(=
    O)C2=C(C(=O)N([C@H]2c3ccc(cc3)[N+](=O)[O
    -])c4ccc(c(c4)C(=O)O)O)O; c1ccc(cc1)C(=O
    )C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])c4
    ccc(c(c4)C(=O)O)O)O; OC(=O)c1cc(ccc1O)N2
    [C@@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=
    O)C(=O)c4ccccc4    		 2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
    44545 YR2
    CHEMBL5314471    		 2 C25 H26 N8 O InChI=1S/C25H26N8O/c26-22
    -16-5-1-2-8-19(16)34-25(2
    2)9-13-32(14-10-25)20-15-
    28-21-23(29-20)30-31-24(2
    1)33-12-4-6-17-18(33)7-3-
    11-27-17/h1-3,5,7-8,11,15
    ,22H,4,6,9-10,12-14,26H2,
    (H,29,30,31)/t22-/m1/s1;
    RGCGBFIARQENML-JOCHJYFZSA-N    		 c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n
    4)[nH]nc5N6CCCc7c6cccn7)N; N[C@@H]1c2ccc
    cc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncc
    cc67)n4; c1ccc2c(c1)C(C3(O2)CCN(CC3)c4cn
    c5c(n4)[nH]nc5N6CCCc7c6cccn7)N; N[CH]1c2
    ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7
    ncccc67)n4; NC1c2ccccc2OC21CCN(CC2)c1cnc
    2c(n[NH]c2n1)N1CCCc2ncccc21    		 (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
    44546 YR3
    CHEMBL272304
    ZINC000028528432    		 1 C28 H42 O5 InChI=1S/C28H42O5/c1-8-28
    (9-2,21-10-12-24(19(3)14-
    21)32-17-23(30)16-29)22-1
    1-13-25(20(4)15-22)33-18-
    26(31)27(5,6)7/h10-15,23,
    26,29-31H,8-9,16-18H2,1-7
    H3/t23-,26-/m0/s1;
    AIKLCYAFOOBGEV-OZXSUGGESA-N    		 CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2
    )C)OCC(C(C)(C)C)O; CCC(CC)(c1ccc(OC[CH](
    O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)
    c2; CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c
    2ccc(OC[C@H](O)C(C)(C)C)c(C)c2; CCC(CC)(
    c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)O
    C[C@@H](C(C)(C)C)O; O(c1ccc(cc1C)C(c2ccc
    (OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO    		 (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol;
    (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol
    44547 YR4
    CHEMBL1834893
    ZINC000072126171    		 1 C29 H44 O5 InChI=1S/C29H44O5/c1-8-29
    (9-2,23-11-13-26(21(4)17-
    23)34-24(18-31)14-15-30)2
    2-10-12-25(20(3)16-22)33-
    19-27(32)28(5,6)7/h10-13,
    16-17,24,27,30-32H,8-9,14
    -15,18-19H2,1-7H3/t24-,27
    +/m1/s1;
    DKNLNQKPISQAEP-SQHAQQRYSA-N    		 CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2cc
    c(c(c2)C)OC(CCO)CO; CCC(CC)(c1ccc(c(c1)C
    )OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H]
    (CCO)CO; CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)
    C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2; CC
    C(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2c
    cc(O[CH](CO)CCO)c(C)c2; O(c1ccc(cc1C)C(c
    2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)C
    CO    		 (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
    44548 YR5 3 C15 H16 F N2 O7 P InChI=1S/C15H16FN2O7P/c1-
    8-14(19)13(10(5-17-8)7-25
    -26(22,23)24)6-18-12-3-9(
    15(20)21)2-11(16)4-12/h2-
    5,18-19H,6-7H2,1H3,(H,20,
    21)(H2,22,23,24);
    RBMMNDMOXOAIQD-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F)
    C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(
    F)cc(c2)C(O)=O)c1O; Oc1c(CNc2cc(cc(F)c2)
    C(=O)O)c(cnc1C)COP(=O)(O)O    		 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
    44549 YR6 2 C19 H14 F N5 O5 S InChI=1S/C19H14FN5O5S/c1-
    10-14(8-23-30-10)17(26)13
    (7-21)18(27)25-19-22-9-15
    (31(2,28)29)16(24-19)11-4
    -3-5-12(20)6-11/h3-6,8-9,
    26H,1-2H3,(H,22,24,25,27)
    /b17-13-;
    KHDIFRJVCJOWNQ-LGMDPLHJSA-N    		 Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1nc(c2cccc(F
    )c2)c(cn1)S(C)(=O)=O; Cc1c(cno1)/C(=C(\C
    #N)/C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=
    O)C)/O; Cc1oncc1C(O)=C(C#N)C(=O)Nc2ncc(c
    (n2)c3cccc(F)c3)[S](C)(=O)=O; Cc1c(cno1)
    C(=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(
    =O)(=O)C)O; Cc1oncc1\C(O)=C(/C#N)C(=O)Nc
    2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O    		 (2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
    44550 YR7
    CHEMBL5196154    		 2 C23 H39 F N6 O2 InChI=1S/C23H39FN6O2/c1-2
    -3-12-25-23-26-16-20(21(2
    9-23)27-17-5-7-19(31)8-6-
    17)22(32)28-18-9-14-30(15
    -10-18)13-4-11-24/h16-19,
    31H,2-15H2,1H3,(H,28,32)(
    H2,25,26,27,29)/t17-,19-;
    KOWRWJFANSWOCN-UAPYVXQJSA-N    		 CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[CH]3
    CC[CH](O)CC3)n1; CCCCNc1ncc(C(=O)NC2CCN(
    CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1; CCCC
    Nc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3
    )CCCF; OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)N
    C1CCN(CCCF)CC1    		 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
    44551 YR8 1 C25 H29 F N2 O5 S InChI=1S/C25H29FN2O5S/c1-
    15(33-13-16-8-10-27-11-9-
    16)19-4-3-5-20-22(24(25(2
    9)30)28-23(19)20)17-6-7-1
    8(21(26)12-17)14-34(2,31)
    32/h3-7,12,15-16,27-28H,8
    -11,13-14H2,1-2H3,(H,29,3
    0)/t15-/m0/s1;
    SWCGWGMQDNKNCV-HNNXBMFYSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)OCC4CCNCC4; C[CH](OCC1CCNCC1
    )c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=
    O)=O)c(F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3
    ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4
    ; C[C@H](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=
    O)c3c4ccc(C[S](C)(=O)=O)c(F)c4    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid
    44552 YR9 4 C17 H18 Br N3 O4 S InChI=1S/C17H18BrN3O4S/c1
    -12(22)19-10-9-13-5-7-16(
    8-6-13)26(24,25)21-17(23)
    20-15-4-2-3-14(18)11-15/h
    2-8,11H,9-10H2,1H3,(H,19,
    22)(H2,20,21,23);
    AXXRNELZCKOELA-UHFFFAOYSA-N    		 CC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2c
    ccc(Br)c2; CC(=O)NCCc1ccc(cc1)S(=O)(=O)N
    C(=O)Nc2cccc(c2)Br    		 N-[2-[4-[(3-bromophenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide
    44553 YRA
    CHEMBL4117935    		 1 C16 H17 Cl N2 O InChI=1S/C16H17ClN2O/c17-
    15-10-12(11-19-9-8-16(18)
    20)6-7-14(15)13-4-2-1-3-5
    -13/h1-7,10,19H,8-9,11H2,
    (H2,18,20);
    ZYJVPHMDRCBKBZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)N; NC(=O)
    CCNCc1ccc(c(Cl)c1)c2ccccc2    		 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide
    44554 YRB 1 C40 H71 N7 O9 InChI=1S/C40H71N7O9/c1-14
    -23(7)20-27-39(55)44(11)2
    6(10)38(54)47-19-17-16-18
    -28(47)34(50)43-30(32(48)
    21(3)4)35(51)42-29(24(8)1
    5-2)40(56)45(12)25(9)37(5
    3)46(13)31(36(52)41-27)33
    (49)22(5)6/h21-33,48-49H,
    14-20H2,1-13H3,(H,41,52)(
    H,42,51)(H,43,50)/t23-,24
    -,25-,26-,27-,28+,29+,30+
    ,31-,32+,33+/m0/s1;
    XAVQUYSPPUHEAK-ASAMJPPOSA-N    		 CC(C)C(O)C1C(=O)NC(CC(C)CC)C(=O)N(C)C(C)
    C(=O)N2CCCCC2C(=O)NC(C(O)C(C)C)C(=O)NC(C
    (C)CC)C(=O)N(C)C(C)C(=O)N1C; CC[CH](C)C[
    CH]1NC(=O)[CH]([CH](O)C(C)C)N(C)C(=O)[CH
    ](C)N(C)C(=O)[CH](NC(=O)[CH](NC(=O)[CH]2
    CCCCN2C(=O)[CH](C)N(C)C1=O)[CH](O)C(C)C)
    [CH](C)CC; CCC(C)CC1C(=O)N(C(C(=O)N2CCCC
    C2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O
    )N1)C(C(C)C)O)C)C)C)C(C)CC)C(C(C)C)O)C)C
    ; CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O)
    C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](NC
    (=O)[C@H](NC(=O)[C@H]2CCCCN2C(=O)[C@H](C
    )N(C)C1=O)[C@H](O)C(C)C)[C@@H](C)CC; CC[
    C@H](C)C[C@H]1C(=O)N([C@H](C(=O)N2CCCC[C
    @@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C
    @H](C(=O)N([C@H](C(=O)N1)[C@@H](C(C)C)O)
    C)C)C)[C@@H](C)CC)[C@@H](C(C)C)O)C)C    		 (3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone
    44555 YRC 1 C26 H26 N4 O5 InChI=1S/C26H26N4O5/c1-13
    (30-12-26(35-25(30)34)8-1
    4(9-26)10-27)17-3-2-4-19-
    20(22(24(32)33)29-21(17)1
    9)15-5-6-18-16(7-15)11-28
    -23(18)31/h2-7,13-14,29H,
    8-12,27H2,1H3,(H,28,31)(H
    ,32,33)/t13-,14-,26-/m0/s
    1;
    KZULCUQDDHEBJP-SYMLIENRSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5; CC(c1
    cccc2c1[nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)
    N5CC6(CC(C6)CN)OC5=O; C[C@@H](c1cccc2c1[
    nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)N5CC6(CC
    (C6)CN)OC5=O; C[C@H](N1C[C@]2(C[C@@H](CN
    )C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6
    C(=O)NCc6c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)-1~{H}-indole-2-carboxylic acid
    44556 YRD 1 C12 H16 N2 O2 S2 InChI=1S/C12H16N2O2S2/c1-
    3-4-5-6-9(15)13-10-11-8(7
    -17-18-11)14(2)12(10)16/h
    7H,3-6H2,1-2H3,(H,13,15);
    ZXLPBBAXZZCKNU-UHFFFAOYSA-N    		 CCCCCC(=O)NC1=C2SSC=C2N(C)C1=O; CCCCCC(=
    O)NC1=C2C(=CSS2)N(C1=O)C    		 ~{N}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide
    44557 YRE
    CHEMBL5173314    		 18 C32 H47 N5 O6 InChI=1S/C32H47N5O6/c38-2
    9-12-6-14-37(29)28-22-23-
    7-5-10-25(21-23)43-18-4-3
    -11-26(30(39)33-24-8-1-2-
    9-24)34-31(40)27(35-32(28
    )41)13-15-36-16-19-42-20-
    17-36/h5,7,10,21,24,26-28
    H,1-4,6,8-9,11-20,22H2,(H
    ,33,39)(H,34,40)(H,35,41)
    /t26-,27-,28-/m0/s1;
    UGEFECOTMZPOER-KCHLEUMXSA-N    		 O=C1CCCN1[CH]2Cc3cccc(OCCCC[CH](NC(=O)[C
    H](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3; c1
    cc2cc(c1)OCCCCC(NC(=O)C(NC(=O)C(C2)N3CCC
    C3=O)CCN4CCOCC4)C(=O)NC5CCCC5; O=C1CCCN1
    C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1=
    O)C(=O)NC1CCCC1)c2; O=C1CCCN1[C@H]2Cc3cc
    cc(OCCCC[C@H](NC(=O)[C@H](CCN4CCOCC4)NC2
    =O)C(=O)NC5CCCC5)c3; c1cc2cc(c1)OCCCC[C@
    H](NC(=O)[C@@H](NC(=O)[C@H](C2)N3CCCC3=O
    )CCN4CCOCC4)C(=O)NC5CCCC5    		 (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
    44558 YRF 1 C25 H28 F N5 O6 S InChI=1S/C25H28FN5O6S/c1-
    13(31-12-16(37-25(31)34)1
    1-30-9-15(27)10-30)17-4-3
    -5-18-21(23(24(32)33)28-2
    2(17)18)14-6-7-20(19(26)8
    -14)29-38(2,35)36/h3-8,13
    ,15-16,28-29H,9-12,27H2,1
    -2H3,(H,32,33)/t13-,16?/m
    0/s1;
    LRAMOIQYSFJRDT-KNVGNIICSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[C@@
    H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[C@H
    ](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cccc4c3[n
    H]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5;
    C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)
    c5    		 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    44559 YRG
    CHEMBL364748
    DB08760
    ZINC000013671687    		 1 C15 H13 Cl O3 InChI=1S/C15H13ClO3/c16-1
    2-6-8-13(9-7-12)19-14(15(
    17)18)10-11-4-2-1-3-5-11/
    h1-9,14H,10H2,(H,17,18)/t
    14-/m0/s1;
    CPBLTMSKPQDJPW-AWEZNQCLSA-N    		 OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cl)cc2; OC(=
    O)[C@H](Cc1ccccc1)Oc2ccc(Cl)cc2; c1ccc(c
    c1)CC(C(=O)O)Oc2ccc(cc2)Cl; c1ccc(cc1)C[
    C@@H](C(=O)O)Oc2ccc(cc2)Cl; Clc2ccc(OC(C
    (=O)O)Cc1ccccc1)cc2    		 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
    44560 YRH 4 C11 H14 N2 O2 S2 InChI=1S/C11H14N2O2S2/c1-
    2-3-4-5-8(14)13-9-10-7(6-
    16-17-10)12-11(9)15/h6H,2
    -5H2,1H3,(H,12,15)(H,13,1
    4);
    YBDAGRFUBLIKGW-UHFFFAOYSA-N    		 CCCCCC(=O)NC1=C2C(=CSS2)NC1=O; CCCCCC(=O
    )NC1=C2SSC=C2NC1=O    		 ~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide
    44561 YRI 4 C30 H32 Br2 N4 O3 InChI=1S/C30H32Br2N4O3/c1
    -17-29(18(2)39-34-17)19-7
    -14-26-25(15-19)33-30(36(
    26)20-8-11-22(38-3)12-9-2
    0)27-5-4-6-28(37)35(27)21
    -10-13-23(31)24(32)16-21/
    h7,10,13-16,20,22,27H,4-6
    ,8-9,11-12H2,1-3H3/t20-,2
    2+,27-/m0/s1;
    FMIALMAOMCXKFR-ZIHSNCGMSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O
    C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)Br)Br; CO[
    C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C
    )onc4C)[C@@H]5CCCC(=O)N5c6ccc(Br)c(Br)c6
    ; CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(
    C)onc4C)[CH]5CCCC(=O)N5c6ccc(Br)c(Br)c6;
    Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccc(Br
    )c(Br)c3)n(C3CCC(OC)CC3)c2cc1; Cc1c(c(on
    1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(
    =O)N5c6ccc(c(c6)Br)Br    		 (6S)-1-(3,4-dibromophenyl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    44562 YRJ 2 C18 H22 N4 O10 P InChI=1S/C18H21N4O10P/c23
    -15-14(10-31-33(28,29)30)
    32-17(16(15)24)21-7-1-2-1
    1(9-21)8-19-18(25)20-12-3
    -5-13(6-4-12)22(26)27/h1-
    7,9,14-17,23-24H,8,10H2,(
    H3-,19,20,25,28,29,30)/p+
    1/t14-,15-,16-,17-/m1/s1;
    OCUAXUHZRNUDEK-QBPKDAKJSA-O    		 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+
    ](=O)[O-]; c1cc(c[n+](c1)C2C(C(C(O2)COP(
    =O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O
    -]; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+
    ]([O-])=O)c2; [O-][N+](=O)c1ccc(cc1)NC(=
    O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=
    O)c2    		 3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
    44563 YRK 1 C24 H26 N4 O6 InChI=1S/C24H26N4O6/c1-12
    (28-11-24(34-23(28)32)7-1
    3(8-24)9-25)15-4-3-5-16-1
    8(20(22(30)31)27-19(15)16
    )14-6-17(33-2)21(29)26-10
    -14/h3-6,10,12-13,27H,7-9
    ,11,25H2,1-2H3,(H,26,29)(
    H,30,31)/t12-,13-,24-/m0/
    s1;
    GPHDBHLNQMSHHX-ORPWPGRKSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3cc(c(nc3)O)OC
    )C(=O)O)N4CC5(CC(C5)CN)OC4=O; CC(c1cccc2
    c1[nH]c(c2c3cc(c(nc3)O)OC)C(=O)O)N4CC5(C
    C(C5)CN)OC4=O; COc1cc(cnc1O)c2c([nH]c3c(
    cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC
    4=O)C(O)=O; COc1cc(cnc1O)c2c([nH]c3c(ccc
    c23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O
    )=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-methoxy-6-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    44564 YRL
    CHEMBL53566
    DB16855
    ZINC000000164581    		 3 C8 H10 O2 InChI=1S/C8H10O2/c9-6-5-7
    -1-3-8(10)4-2-7/h1-4,9-10
    H,5-6H2;
    YCCILVSKPBXVIP-UHFFFAOYSA-N    		 Oc1ccc(cc1)CCO; OCCc1ccc(O)cc1; c1cc(ccc
    1CCO)O    		 4-(2-hydroxyethyl)phenol;
    p-tyrosol
    44565 YRM
    CHEMBL4853212    		 2 C17 H18 F3 N5 O2 InChI=1S/C17H18F3N5O2/c1-
    15(2)8-24(4-3-16(15)13(26
    )22-14(27)23-16)12-6-10(1
    7(18,19)20)5-11-7-21-9-25
    (11)12/h5-7,9H,3-4,8H2,1-
    2H3,(H2,22,23,26,27)/t16-
    /m1/s1;
    UBMTZODMRPHSBC-MRXNPFEDSA-N    		 CC1(CN(CCC12C(=O)NC(=O)N2)c3cc(cc4n3cnc4
    )C(F)(F)F)C; CC1(C)CN(CC[C@]12NC(=O)NC2=
    O)c3cc(cc4cncn34)C(F)(F)F; FC(F)(F)c1cc(
    n2cncc2c1)N1CCC2(NC(=O)NC2=O)C(C)(C)C1;
    CC1(CN(CC[C@@]12C(=O)NC(=O)N2)c3cc(cc4n3
    cnc4)C(F)(F)F)C; CC1(C)CN(CC[C]12NC(=O)N
    C2=O)c3cc(cc4cncn34)C(F)(F)F    		 (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
    44566 YRO
    ZINC000095920974    		 2 C11 H16 N2 O4 InChI=1S/C11H16N2O4/c1-11
    (2,3)5-4-6-7(9(15)16)12-1
    0(17)13-8(6)14/h4-5H2,1-3
    H3,(H,15,16)(H2,12,13,14,
    17);
    HROWFJPIAGSCKL-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCC(C)(C)C; CC(
    C)(C)CCC1=C(NC(=O)NC1=O)C(O)=O; CC(C)(C)
    CCC1=C(NC(=O)NC1=O)C(=O)O    		 5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    44567 YRP 2 C22 H20 Cl F2 N3 O InChI=1S/C22H20ClF2N3O/c1
    -11(22(29)27-13-4-2-12(23
    )3-5-13)21-15-6-14(7-16(1
    5)21)28-10-26-19-8-17(24)
    18(25)9-20(19)28/h2-5,8-1
    1,14-16,21H,6-7H2,1H3,(H,
    27,29)/t11-,14-,15-,16+,2
    1+/m1/s1;
    FVIXADGZFNVGRM-IDJJVQAESA-N    		 CC(C1C2C1CC(C2)n3cnc4c3cc(c(c4)F)F)C(=O)
    Nc5ccc(cc5)Cl; C[C@H](C1[C@H]2[C@@H]1CC(
    C2)n3cnc4c3cc(c(c4)F)F)C(=O)Nc5ccc(cc5)C
    l; C[CH]([CH]1[CH]2C[CH](C[CH]12)n3cnc4c
    c(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5; C[C@H](
    [C@H]1[C@@H]2C[C@H](C[C@H]12)n3cnc4cc(F)
    c(F)cc34)C(=O)Nc5ccc(Cl)cc5; Clc1ccc(cc1
    )NC(=O)C(C)C1C2CC(CC21)n1cnc2cc(F)c(F)cc
    21    		 (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide
    44568 YRQ 4 C3 H9 O4 P InChI=1S/C3H9O4P/c1-3(2-4
    )8(5,6)7/h3-4H,2H2,1H3,(H
    2,5,6,7)/t3-/m0/s1;
    AAZGNRIYIVFCOY-VKHMYHEASA-N    		 C[C@@H](CO)P(=O)(O)O; C[C@@H](CO)[P](O)(
    O)=O; C[CH](CO)[P](O)(O)=O; CC(CO)P(=O)(
    O)O    		 [(2S)-1-hydroxypropan-2-yl]phosphonic acid
    44569 YRR
    ZINC000006613563    		 0 C5 H12 N O5 P InChI=1S/C5H12NO5P/c7-5-1
    -2-6-4(5)3-11-12(8,9)10/h
    4-7H,1-3H2,(H2,8,9,10)/t4
    -,5+/m1/s1;
    MEWWGEMXBXQSAB-UHNVWZDZSA-N    		 C1CNC(C1O)COP(=O)(O)O; C1CN[C@@H]([C@H]1
    O)COP(=O)(O)O; O=P(OCC1NCCC1O)(O)O; O[CH
    ]1CCN[CH]1CO[P](O)(O)=O; O[C@H]1CCN[C@@H
    ]1CO[P](O)(O)=O    		 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP
    44570 YRT 1 C27 H29 F N4 O7 S InChI=1S/C27H29FN4O7S/c1-
    14(32-13-27(39-26(32)35)8
    -15(9-27)10-29)18-3-2-4-1
    9-22(24(25(33)34)30-23(18
    )19)16-5-6-21(20(28)7-16)
    31-40(36,37)17-11-38-12-1
    7/h2-7,14-15,17,30-31H,8-
    13,29H2,1H3,(H,33,34)/t14
    -,15-,27-/m0/s1;
    KKGZRIXMGYCVFQ-LKLRLBKWSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc(N[S](=O)(=O)C6COC6
    )c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)
    F)NS(=O)(=O)C4COC4)C(=O)O)N5CC6(CC(C6)CN
    )OC5=O; C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC
    1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](=
    O)(=O)C6COC6)c(F)c5; C[C@@H](c1cccc2c1[n
    H]c(c2c3ccc(c(c3)F)NS(=O)(=O)C4COC4)C(=O
    )O)N5CC6(CC(C6)CN)OC5=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(oxetan-3-ylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    44571 YRV 0 C11 H15 N O2 S InChI=1S/C11H15NO2S/c1-8-
    3-2-4-9(5-8)6-15-7-10(12)
    11(13)14/h2-5,10H,6-7,12H
    2,1H3,(H,13,14)/t10-/m0/s
    1;
    ZQJYENZJJPWXJK-JTQLQIEISA-N    		 Cc1cccc(CSC[C@H](N)C(O)=O)c1; O=C(O)C(N)
    CSCc1cccc(C)c1; Cc1cccc(c1)CSCC(C(=O)O)N
    ; Cc1cccc(c1)CSC[C@@H](C(=O)O)N; Cc1cccc
    (CSC[CH](N)C(O)=O)c1    		 S-[(3-methylphenyl)methyl]-L-cysteine
    44572 YRW
    ZINC000030678199    		 0 C6 H7 N3 O InChI=1S/C6H7N3O/c7-5-3-9
    -2-1-4(5)6(8)10/h1-3H,7H2
    ,(H2,8,10);
    MRZUGOPPUMNHGA-UHFFFAOYSA-N    		 c1cncc(c1C(=O)N)N; NC(=O)c1ccncc1N; O=C(
    N)c1ccncc1N    		 3-aminopyridine-4-carboxamide
    44573 YRX 1 C27 H31 F N4 O6 S InChI=1S/C27H31FN4O6S/c1-
    15(32-11-18(38-26(32)35)1
    0-31-13-27(2,29)14-31)19-
    5-4-6-20-22(24(25(33)34)3
    0-23(19)20)16-7-8-17(21(2
    8)9-16)12-39(3,36)37/h4-9
    ,15,18,30H,10-14,29H2,1-3
    H3,(H,33,34)/t15-,18-/m0/
    s1;
    WWAISRYXVOSNGI-YJBOKZPZSA-N    		 C[C@H](N1C[C@H](CN2CC(C)(N)C2)OC1=O)c3cc
    cc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)
    c(F)c5; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c
    (c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5C
    C(C5)(C)N; CC(c1cccc2c1[nH]c(c2c3ccc(c(c
    3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(
    C5)(C)N; C[CH](N1C[CH](CN2CC(C)(N)C2)OC1
    =O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)
    (=O)=O)c(F)c5    		 7-[(1~{S})-1-[5-[(3-azanyl-3-methyl-azetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44574 YRZ
    ZINC000095920931    		 6 C13 H18 N6 InChI=1S/C13H18N6/c1-2-9(
    8-14-5-1)17-12-10-3-6-15-
    13(10)19-11(18-12)4-7-16-
    19/h4,7,9,14-15H,1-3,5-6,
    8H2,(H,17,18)/t9-/m0/s1;
    BRLBLOAZCZCBIY-VIFPVBQESA-N    		 C1CNC[CH](C1)Nc2nc3ccnn3c4NCCc24; C1CNC[
    C@H](C1)Nc2nc3ccnn3c4NCCc24; n2c(c1c(NCC
    1)n3nccc23)NC4CCCNC4; c1cnn2c1nc(c3c2NCC
    3)NC4CCCNC4; c1cnn2c1nc(c3c2NCC3)N[C@H]4
    CCCNC4    		 N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
    44575 YS1
    CHEMBL2088336
    ZINC000084730375    		 1 C15 H18 N2 O7 P2 InChI=1S/C15H18N2O7P2/c18
    -25(19,20)15(26(21,22)23)
    17-14-9-11(7-8-16-14)10-1
    -3-12(4-2-10)24-13-5-6-13
    /h1-4,7-9,13,15H,5-6H2,(H
    ,16,17)(H2,18,19,20)(H2,2
    1,22,23);
    MYPRZOLXSMRMEV-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc1nccc(c1)c3ccc(OC2CC2)cc3)P
    (=O)(O)O; O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(
    OC3CC3)cc2)[P](O)(O)=O; c1cc(ccc1c2ccnc(
    c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3    		 [({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
    44576 YS2
    CHEMBL1212956
    ZINC000058538292    		 1 C24 H38 O3 InChI=1S/C24H38O3/c1-16(6
    -5-13-25)20-10-11-21-19(7
    -4-12-24(20,21)3)9-8-18-1
    4-22(26)17(2)23(27)15-18/
    h8-9,16,20-23,25-27H,2,4-
    7,10-15H2,1,3H3/b19-9+/t1
    6-,20-,21+,22-,23-,24-/m1
    /s1;
    JPGZPBYJMAWTHF-HCMYXCKPSA-N    		 C[C@H](CCCO)[C@H]1CC[C@H]2C(/CCC[C@]12C)
    =C/C=C3C[C@@H](O)C(=C)[C@H](O)C3; CC(CCC
    O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
    ; C[C@H](CCCO)[C@H]1CC[C@@H]\2[C@@]1(CCC
    /C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; C
    [CH](CCCO)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3
    C[CH](O)C(=C)[CH](O)C3; OC3C(=C)\C(O)C/C
    (=C\C=C1/CCCC2(C)C(C(C)CCCO)CCC12)C3    		 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    44577 YS3
    CHEMBL1214510
    ZINC000058583723    		 1 C26 H42 O3 InChI=1S/C26H42O3/c1-17(1
    2-14-25(3,4)29)21-10-11-2
    2-20(7-6-13-26(21,22)5)9-
    8-19-15-23(27)18(2)24(28)
    16-19/h8-9,17,21-24,27-29
    H,2,6-7,10-16H2,1,3-5H3/b
    20-9+/t17-,21-,22+,23-,24
    -,26-/m1/s1;
    JLJBOAPFTSKXIR-PXIOBPQKSA-N    		 C[CH](CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)C(=C)[CH](O)C3; C[C@H](CC
    C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C
    \C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; C[C@H]
    (CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)
    =C\C=C3C[C@@H](O)C(=C)[C@H](O)C3; CC(CCC
    (C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3
    )O)O)C; OC3C(=C)\C(O)C\C(=C\C=C1/CCCC2(C
    )C(C(C)CCC(O)(C)C)CCC12)C3    		 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    44578 YS4
    CHEMBL2048241
    ZINC000084668835    		 5 C15 H20 N2 O7 P2 InChI=1S/C15H20N2O7P2/c1-
    10(2)24-13-5-3-11(4-6-13)
    12-7-8-16-14(9-12)17-15(2
    5(18,19)20)26(21,22)23/h3
    -10,15H,1-2H3,(H,16,17)(H
    2,18,19,20)(H2,21,22,23);
    DTXBFSJBRGLOHO-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P
    ](O)(O)=O)c2; CC(C)Oc1ccc(cc1)c2ccnc(c2)
    NC(P(=O)(O)O)P(=O)(O)O; O=P(O)(O)C(Nc1nc
    cc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O    		 [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
    44579 YS5
    CHEMBL2058274
    ZINC000084725316    		 1 C32 H54 O3 InChI=1S/C32H54O3/c1-7-10
    -12-26(21-32(35,8-2)9-3)2
    2(4)27-16-17-28-25(13-11-
    18-31(27,28)6)15-14-24-19
    -29(33)23(5)30(34)20-24/h
    14-15,22,26-30,33-35H,5,7
    -13,16-21H2,1-4,6H3/b25-1
    5+/t22-,26+,27-,28+,29-,3
    0-,31-/m1/s1;
    OILLQCLQUXHGBN-PWPPSVFISA-N    		 CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC=
    C3CC(C(=C)C(C3)O)O)C; CCCC[C@@H](CC(CC)(
    CC)O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC
    2=CC=C3C[C@H](C(=C)[C@@H](C3)O)O)C; CCCC
    [C@@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H
    ]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C
    @H](O)C3; OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2
    (C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3; CC
    CC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C(
    CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3    		 (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    44580 YS6
    ZINC000005594608    		 1 C6 H7 N3 S InChI=1S/C6H7N3S/c7-6(10)
    9-5-1-3-8-4-2-5/h1-4H,(H3
    ,7,8,9,10);
    HLOFIQOOOSRNFY-UHFFFAOYSA-N    		 NC(=S)Nc1ccncc1; c1cnccc1NC(=S)N 1-pyridin-4-ylthiourea
    44581 YS7 2 C27 H49 N6 O12 P InChI=1S/C27H49N6O12P/c1-
    12-19(34)15(13(7-33-12)10
    -42-46(38,39)40)9-32-8-14
    -4-5-16(28)25(43-14)44-22
    -17(29)6-18(30)23(20(22)3
    5)45-26-21(36)24(31-3)27(
    2,37)11-41-26/h7,14,16-18
    ,20-26,31-32,34-37H,4-6,8
    -11,28-30H2,1-3H3,(H2,38,
    39,40)/t14-,16+,17-,18+,2
    0-,21+,22+,23-,24+,25+,26
    +,27-/m0/s1;
    RIDGEVUBNCTQEZ-IXQBVWJDSA-N    		 O=P(O)(O)OCc1cnc(C)c(O)c1CNCC1CCC(N)C(O1
    )OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N;
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C
    @H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@
    H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O
    )=O)[C@@H]2O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC[C@@H]2CC[C@H]([C@H](O2)O[C@@H]3[C@H](
    C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H]([C@
    H]([C@@](CO4)(C)O)NC)O)N)N)N)O; CN[CH]1[
    CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH]
    (N)[CH](O[CH]3O[CH](CC[CH]3N)CNCc4c(O)c(
    C)ncc4CO[P](O)(O)=O)[CH]2O; Cc1c(c(c(cn1
    )COP(=O)(O)O)CNCC2CCC(C(O2)OC3C(CC(C(C3O
    )OC4C(C(C(CO4)(C)O)NC)O)N)N)N)O    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
    44582 YS8 4 C4 H11 O4 P InChI=1S/C4H11O4P/c1-3(2)
    4(5)9(6,7)8/h3-5H,1-2H3,(
    H2,6,7,8)/t4-/m1/s1;
    NCSVFERDDBHVCB-SCSAIBSYSA-N    		 CC(C)[CH](O)[P](O)(O)=O; CC(C)C(O)P(=O)(
    O)O; CC(C)[C@H](O)P(=O)(O)O; CC(C)[C@H](
    O)[P](O)(O)=O    		 [(1R)-1-hydroxy-2-methylpropyl]phosphonic acid
    44583 YS9
    CHEMBL1214622
    ZINC000058541548    		 1 C31 H52 O3 InChI=1S/C31H52O3/c1-7-8-
    10-24(16-18-30(4,5)34)21(
    2)26-14-15-27-25(11-9-17-
    31(26,27)6)13-12-23-19-28
    (32)22(3)29(33)20-23/h12-
    13,21,24,26-29,32-34H,3,7
    -11,14-20H2,1-2,4-6H3/b25
    -13+/t21-,24+,26-,27+,28-
    ,29-,31-/m1/s1;
    RSXHMKSDJHHTDU-VWOHJUMJSA-N    		 CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C
    3CC(C(=C)C(C3)O)O)C; OC3C(=C)\C(O)C/C(=C
    \C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CC
    C12)C3; CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1
    CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[C
    H](O)C3; CCCC[C@@H](CCC(C)(C)O)[C@@H](C)
    [C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@
    H](O)C(=C)[C@H](O)C3; CCCC[C@@H](CCC(C)(
    C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/
    C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C    		 (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    44584 YSA
    CHEMBL1163085
    DB03325
    ZINC000016052371    		 11 C19 H23 N7 O8 S InChI=1S/C19H23N7O8S/c20-
    11(5-9-1-3-10(27)4-2-9)18
    (30)25-35(31,32)33-6-12-1
    4(28)15(29)19(34-12)26-8-
    24-13-16(21)22-7-23-17(13
    )26/h1-4,7-8,11-12,14-15,
    19,27-29H,5-6,20H2,(H,25,
    30)(H2,21,22,23)/t11-,12+
    ,14+,15+,19+/m0/s1;
    MJZAZMKENKZBAJ-QTOWJTHWSA-N    		 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]
    2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)
    O)N)O; N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(
    =O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)
    ncnc34; N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=
    O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3
    cnc4c(N)ncnc34; c1cc(ccc1CC(C(=O)NS(=O)(
    =O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O;
    O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)Cc4ccc(O)cc4    		 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE;
    TYROSYLADENYLATE
    44585 YSB 1 C27 H28 F N3 O6 S InChI=1S/C27H28FN3O6S/c1-
    15(31-13-18(37-26(31)34)8
    -9-27(29)10-11-27)19-4-3-
    5-20-22(24(25(32)33)30-23
    (19)20)16-6-7-17(21(28)12
    -16)14-38(2,35)36/h3-7,12
    -13,15,30H,8-11,14,29H2,1
    -2H3,(H,32,33)/t15-/m0/s1;
    NFKRMUKGVPOZHM-HNNXBMFYSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N;
    CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)
    (=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N; C[C
    H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH]c
    (C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5; C[
    C@H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH
    ]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5    		 7-[(1~{S})-1-[5-[2-(1-azanylcyclopropyl)ethyl]-2-oxidanylidene-1,3-oxazol-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44586 YSC
    CHEMBL4460886    		 2 C18 H23 N5 O9 S InChI=1S/C18H23N5O9S/c19-
    11(7-9-1-3-10(24)4-2-9)16
    (27)22-33(29,30)31-8-12-1
    4(25)15(26)17(32-12)23-6-
    5-13(20)21-18(23)28/h1-6,
    11-12,14-15,17,24-26H,7-8
    ,19H2,(H,22,27)(H2,20,21,
    28)/t11-,12+,14+,15+,17+/
    m0/s1;
    CKVJPUGSXWTYBR-LMWHNAIISA-N    		 c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)
    N3C=CC(=NC3=O)N)O)O)N)O; c1cc(ccc1C[C@@H
    ](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C
    @@H](O2)N3C=CC(=NC3=O)N)O)O)N)O; N[CH](C
    c1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)N3C=CC(=NC3=O)N; N[C@@H]
    (Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O
    [C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    44587 YSD
    CHEMBL2058272
    ZINC000084672155    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-6-28
    (31,7-2)16-14-19(3)23-12-
    13-24-22(9-8-15-27(23,24)
    5)11-10-21-17-25(29)20(4)
    26(30)18-21/h10-11,19,23-
    26,29-31H,4,6-9,12-18H2,1
    -3,5H3/b22-11+/t19-,23-,2
    4+,25-,26-,27-/m1/s1;
    CCJKDZZJQKPBID-IHLVXOQFSA-N    		 CCC(CC)(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=
    C)C(C3)O)O)C)O; CCC(CC)(CC[C@@H](C)[C@H]
    1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(
    =C)[C@@H](C3)O)O)C)O; OC3C(=C)\C(O)C/C(=
    C\C=C1/CCCC2(C)C(C(C)CCC(O)(CC)CC)CCC12)
    C3; CCC(O)(CC)CC[CH](C)[CH]1CC[CH]2C(CCC
    [C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CCC
    (O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C
    @]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3    		 (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    44588 YSE
    CHEMBL1214508
    ZINC000058563680    		 1 C26 H42 O3 InChI=1S/C26H42O3/c1-5-20
    (12-14-27)17(2)22-10-11-2
    3-21(7-6-13-26(22,23)4)9-
    8-19-15-24(28)18(3)25(29)
    16-19/h8-9,17,20,22-25,27
    -29H,3,5-7,10-16H2,1-2,4H
    3/b21-9+/t17-,20+,22-,23+
    ,24-,25-,26-/m1/s1;
    MJSNOTROAGEHAK-HSPXBGPKSA-N    		 CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CCC(CCO)
    C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O
    )C; CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2
    /C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@
    H](O)C/3; CC[C@@H](CCO)[C@@H](C)[C@H]1CC
    [C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)
    [C@@H](C3)O)O)C    		 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
    44589 YSG
    CHEMBL4872194    		 1 C23 H19 Cl N4 O4 InChI=1S/C23H19ClN4O4/c1-
    2-6-32-18-8-14(7-16(24)10
    -18)19-9-15(20-12-26-23(3
    1)27-21(20)29)13-28(22(19
    )30)17-4-3-5-25-11-17/h3-
    5,7-13H,2,6H2,1H3,(H2,26,
    27,29,31);
    GJCBTWHGKCNYAB-UHFFFAOYSA-N    		 O=C1NC=C(C2=CN(c3cnccc3)C(=O)C(=C2)c2cc(
    OCCC)cc(Cl)c2)C(=O)N1; CCCOc1cc(Cl)cc(c1
    )C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
    ; CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3ccc
    nc3)C4=CNC(=O)NC4=O    		 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
    44590 YSH
    CHEMBL169526
    DB03841
    ZINC000000007343    		 2 C16 H17 N3 O3 InChI=1S/C16H17N3O3/c1-16
    (2,3)10-22-14-5-4-13(6-11
    (14)7-17)19-9-12(8-18-19)
    15(20)21/h4-6,8-9H,10H2,1
    -3H3,(H,20,21);
    AETHRPHBGJAIBT-UHFFFAOYSA-N    		 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O;
    CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O;
    N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O    		 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID;
    Y-700
    44591 YSI 2 C20 H24 N8 InChI=1S/C20H24N8/c1-14-9
    -22-20(25-17-11-23-27(2)1
    3-17)26-19(14)16-10-24-28
    (12-16)18(7-8-21)15-5-3-4
    -6-15/h9-13,15,18H,3-7H2,
    1-2H3,(H,22,25,26)/t18-/m
    1/s1;
    FEQOESZUGZISHK-GOSISDBHSA-N    		 Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N)
    C4CCCC4)cn1; Cn1cc(Nc2ncc(C)c(n2)c3cnn(c
    3)[CH](CC#N)C4CCCC4)cn1; Cc1cnc(nc1c2cnn
    (c2)[C@H](CC#N)C3CCCC3)Nc4cnn(c4)C; Cc1c
    nc(nc1c2cnn(c2)C(CC#N)C3CCCC3)Nc4cnn(c4)
    C; Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC
    #N)C1CCCC1    		 (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
    44592 YSJ
    CHEMBL4867191    		 1 C27 H17 Cl2 F N4 O4 InChI=1S/C27H17Cl2FN4O4/c
    28-21-6-2-1-4-15(21)14-38
    -23-10-16(9-22(29)24(23)3
    0)19-8-17(20-12-32-27(37)
    33-25(20)35)13-34(26(19)3
    6)18-5-3-7-31-11-18/h1-13
    H,14H2,(H2,32,33,35,37);
    FBYZCSUBKCAJAK-UHFFFAOYSA-N    		 Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O; c1ccc(c(c1)C
    Oc2cc(cc(c2F)Cl)C3=CC(=CN(C3=O)c4cccnc4)
    C5=CNC(=O)NC5=O)Cl; Clc1ccccc1COc1cc(cc(
    Cl)c1F)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O
    )NC1=O    		 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    44593 YSK 1 C22 H20 F N3 O5 S InChI=1S/C22H20FN3O5S/c1-
    11(21-24-12(2)31-26-21)15
    -5-4-6-16-18(20(22(27)28)
    25-19(15)16)13-7-8-14(17(
    23)9-13)10-32(3,29)30/h4-
    9,11,25H,10H2,1-3H3,(H,27
    ,28)/t11-/m0/s1;
    KIPYOJMZYNOVAG-NSHDSACASA-N    		 Cc1nc(no1)C(C)c2cccc3c2[nH]c(c3c4ccc(c(c
    4)F)CS(=O)(=O)C)C(=O)O; C[CH](c1noc(C)n1
    )c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=
    O)=O)c(F)c4; C[C@H](c1noc(C)n1)c2cccc3c2
    [nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c
    4; Cc1nc(no1)[C@@H](C)c2cccc3c2[nH]c(c3c
    4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
    44594 YSL
    CHEMBL3629552
    ZINC000263620625    		 1 C30 H50 O3 InChI=1S/C30H50O3/c1-5-6-
    7-8-10-24(16-18-31)21(2)2
    6-14-15-27-25(11-9-17-30(
    26,27)4)13-12-23-19-28(32
    )22(3)29(33)20-23/h12-13,
    21,24,26-29,31-33H,3,5-11
    ,14-20H2,1-2,4H3/b25-13+/
    t21-,24+,26-,27+,28-,29-,
    30-/m1/s1;
    JUQILRKVRIIJNO-FJOOTJEJSA-N    		 CCCCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]
    \2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H]
    (C3)O)O)C; CCCCCC[C@@H](CCO)[C@@H](C)[C@
    H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H]
    (O)C(=C)[C@H](O)C3; CCCCCCC(CCO)C(C)C1CC
    C2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C; CCCC
    CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)C(=C)[CH](O)C3    		 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
    44595 YSM 1 C27 H18 Cl F N4 O4 InChI=1S/C27H18ClFN4O4/c2
    8-19-8-17(9-22(11-19)37-1
    5-16-3-1-4-20(29)7-16)23-
    10-18(24-13-31-27(36)32-2
    5(24)34)14-33(26(23)35)21
    -5-2-6-30-12-21/h1-14H,15
    H2,(H2,31,32,34,36);
    DGQRJEVFDWWDCX-UHFFFAOYSA-N    		 c1cc(cc(c1)F)COc2cc(cc(c2)Cl)C3=CC(=CN(C
    3=O)c4cccnc4)C5=CNC(=O)NC5=O; Fc1cccc(CO
    c2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5
    =CNC(=O)NC5=O)c1; Fc1cccc(c1)COc1cc(cc(C
    l)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)N
    C1=O    		 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    44596 YSO
    CHEMBL2391619
    ZINC000082046794    		 1 C8 H6 N4 InChI=1S/C8H6N4/c9-4-5-2-
    1-3-6-7(5)8(10)12-11-6/h1
    -3H,(H3,10,11,12);
    KVXRKRURRSOVSJ-UHFFFAOYSA-N    		 c1cc(c2c(c1)[nH]nc2N)C#N; Nc1n[nH]c2cccc
    (C#N)c12; N#Cc1cccc2c1c(nn2)N    		 3-AMINO-1H-INDAZOLE-4-CARBONITRILE
    44597 YSP 2 C28 H21 Cl N4 O4 InChI=1S/C28H21ClN4O4/c1-
    17-5-2-3-6-18(17)16-37-23
    -10-19(9-21(29)12-23)24-1
    1-20(25-14-31-28(36)32-26
    (25)34)15-33(27(24)35)22-
    7-4-8-30-13-22/h2-15H,16H
    2,1H3,(H2,31,32,34,36);
    CXKRCAINPQDWER-UHFFFAOYSA-N    		 Cc1ccccc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)
    c4cccnc4)C5=CNC(=O)NC5=O; Cc1ccccc1COc1c
    c(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CN
    C(=O)NC1=O; Cc1ccccc1COc2cc(cc(c2)Cl)C3=
    CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O    		 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    44598 YSQ 0 C29 H25 N7 O2 InChI=1S/C29H23N7O2/c1-35
    -16-14-20(22-8-3-5-12-26(
    22)35)18-30-33-28(37)24-1
    0-7-11-25(32-24)29(38)34-
    31-19-21-15-17-36(2)27-13
    -6-4-9-23(21)27/h3-19H,1-
    2H3/p+2;
    CVURQMOLKNHXLB-UHFFFAOYSA-P    		 O=C(N/N=C/c1cc[n+](C)c2ccccc21)c1cccc(n1
    )C(=O)N/N=C/c1cc[n+](C)c2ccccc21; C[n+]1
    c2c(c(cc1)/C=N/NC(=O)c3nc(ccc3)C(=O)N/N=
    C/c4c5c([n+](cc4)C)cccc5)cccc2; C[n+]1cc
    c(c2c1cccc2)C=NNC(=O)c3cccc(n3)C(=O)NN=C
    c4cc[n+](c5c4cccc5)C; C[n+]1ccc(\C=N\NC(
    =O)c2cccc(n2)C(=O)N/N=C/c3cc[n+](C)c4ccc
    cc34)c5ccccc15; C[n+]1ccc(C=NNC(=O)c2ccc
    c(n2)C(=O)NN=Cc3cc[n+](C)c4ccccc34)c5ccc
    cc15    		 4,4'-{pyridine-2,6-diylbis[carbonyl-(1E)-hydrazin-2-yl-1-ylidene-(E)-methanylylidene]}bis(1-methylquinolin-1-ium)
    44599 YSR 1 C26 H28 N6 O6 S InChI=1S/C26H28N6O6S/c1-1
    4(32-13-18(38-26(32)35)12
    -31-10-17(28)11-31)19-4-3
    -5-20-22(24(25(33)34)29-2
    3(19)20)15-6-7-21(16(8-15
    )9-27)30-39(2,36)37/h3-8,
    14,17-18,29-30H,10-13,28H
    2,1-2H3,(H,33,34)/t14-,18
    ?/m0/s1;
    BOVDUXOTLWXHQC-PIVQAISJSA-N    		 C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3
    [nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)
    C#N; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)
    NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
    ; C[C@H](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cc
    cc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)
    c(c5)C#N; C[C@@H](c1cccc2c1[nH]c(c2c3ccc
    (c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)
    CN5CC(C5)N    		 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    44600 YSS
    ZINC000027639433    		 1 C21 H34 O5 InChI=1S/C21H34O5/c1-3-4-
    9-13-21(2,26)14-12-17-16(
    18(22)15-19(17)23)10-7-5-
    6-8-11-20(24)25/h5,7,12,1
    4,16-18,22,26H,3-4,6,8-11
    ,13,15H2,1-2H3,(H,24,25)/
    b7-5-,14-12+/t16-,17-,18+
    ,21-/m1/s1;
    CTXLUMAOXBULOZ-BKVRKCTKSA-N    		 CCCCC[C@](C)(/C=C/[C@@H]1[C@H]([C@H](CC1
    =O)O)C/C=C\CCCC(=O)O)O; OC1CC(=O)C(/C=C/
    C(C)(O)CCCCC)C1C\C=C/CCCC(=O)O; CCCCC[C]
    (C)(O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O)
    CC1=O; CCCCCC(C)(C=CC1C(C(CC1=O)O)CC=CCC
    CC(=O)O)O; CCCCC[C@@](C)(O)/C=C/[C@@H]1[
    C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O    		 15R-methyl-prostaglandin D2;
    (5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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