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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    48601
    YOW
    CHEMBL4448598    		 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
    48602
    YOX
    CHEMBL5198172    		 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
    48603
    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
    48604
    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
    48605
    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
    48606
    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
    48607
    YP2
    CHEMBL407262
    ZINC000000040219    		 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
    48608
    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
    48609
    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
    48610
    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
    48611
    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
    48612
    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
    48613
    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
    48614
    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
    48615
    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
    48616
    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
    48617
    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
    48618
    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
    48619
    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
    48620
    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
    48621
    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
    48622
    YPI
    CHEMBL5778373    		 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
    48623
    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
    48624
    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
    48625
    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
    48626
    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
    48627
    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
    48628
    YPP
    ZINC000077312497    		 12 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
    48629
    YPQ
    CHEMBL5095086
    DB21561    		 2 C12 H14 F6 N2 O2 InChI=1S/C12H14F6N2O2/c13
    -11(14,15)2-1-9(21)20-5-3
    -10(4-6-20)7-8(19-22-10)1
    2(16,17)18/h1-7H2;
    ZEAVKHMQTZBUND-UHFFFAOYSA-N    		 C1CN(CCC12CC(=NO2)C(F)(F)F)C(=O)CCC(F)(F
    )F; FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)C(
    F)(F)F    		 4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
    48630
    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
    48631
    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
    48632
    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
    48633
    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
    48634
    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
    48635
    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
    48636
    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
    48637
    YQ0
    CHEMBL5983853    		 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
    48638
    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-$l^{4}-azanyl)pentane
    48639
    YQ2    		 2 C23 H27 N4 O3 InChI=1S/C23H26N4O3/c1-15
    -12-18(16(2)24-19-9-5-4-8
    -17(19)23(29)30)22-25-20(
    13-21(28)27(22)14-15)26-1
    0-6-3-7-11-26/h4-5,8-9,12
    ,14,16,24H,3,6-7,10-11,13
    H2,1-2H3/p+1/t16-/m1/s1;
    QCAAPBLGXMBOBO-MRXNPFEDSA-O    		 O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC
    2=O)N1CCCCC1; Cc1cc(c2[n+](c1)C(=O)CC(=N
    2)N3CCCCC3)C(C)Nc4ccccc4C(=O)O; C[CH](Nc
    1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23
    )N4CCCCC4; C[C@@H](Nc1ccccc1C(O)=O)c2cc(
    C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4; Cc1cc(c2
    [n+](c1)C(=O)CC(=N2)N3CCCCC3)[C@@H](C)Nc
    4ccccc4C(=O)O    		 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
    48640
    YQ3    		 1 C21 H16 Cl N3 O2 InChI=1S/C21H16ClN3O2/c1-
    13-2-3-16(18(22)8-13)15-9
    -17(21(26)27)20-19(10-15)
    24-12-25(20)11-14-4-6-23-
    7-5-14/h2-10,12H,11H2,1H3
    ,(H,26,27);
    BLIMBRVIWSATHU-UHFFFAOYSA-N    		 Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O)
    c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3
    Cc4ccncc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3nc
    n(Cc4ccncc4)c3c(c2)C(O)=O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid
    48641
    YQ4    		 2 C26 H40 N O InChI=1S/C26H40NO/c1-4-7-
    19-27(20-8-5-2,21-9-6-3)2
    2-23-15-17-25(18-16-23)26
    (28)24-13-11-10-12-14-24/
    h10-18,26,28H,4-9,19-22H2
    ,1-3H3/t26-/m1/s1;
    DQUWSYFZBXCPSD-AREMUKBSSA-N    		 CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)C(c2ccccc2
    )O; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)[CH](O
    )c2ccccc2; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1
    )[C@H](O)c2ccccc2; CCCC[N](CCCC)(CCCC)Cc
    1ccc(cc1)[C@@H](c2ccccc2)O    		 (~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol
    48642
    YQ5
    CHEMBL6010027    		 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
    48643
    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
    48644
    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
    48645
    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
    48646
    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
    48647
    YQB
    CHEMBL5414256    		 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
    48648
    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
    48649
    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
    48650
    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
    48651
    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
    48652
    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
    48653
    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
    48654
    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
    48655
    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
    48656
    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
    48657
    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
    48658
    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
    48659
    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
    48660
    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
    48661
    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
    48662
    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
    48663
    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
    48664
    YQT
    CHEMBL5570490    		 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
    48665
    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
    48666
    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
    48667
    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
    48668
    YQX
    ZINC000005113008    		 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
    48669
    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
    48670
    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
    48671
    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
    48672
    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
    48673
    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
    48674
    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
    48675
    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
    48676
    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
    48677
    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
    48678
    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
    48679
    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
    48680
    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
    48681
    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
    48682
    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
    48683
    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
    48684
    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
    48685
    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
    48686
    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
    48687
    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
    48688
    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
    48689
    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
    48690
    YRJ
    CHEMBL5573325    		 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
    48691
    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
    48692
    YRL
    CHEMBL53566
    DB16855
    ZINC000000164581    		 14 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
    48693
    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
    48694
    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
    48695
    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
    48696
    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
    48697
    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
    48698
    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
    48699
    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
    48700
    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
    48701
    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
    48702
    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
    48703
    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)
    48704
    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
    48705
    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
    48706
    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)
    48707
    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
    48708
    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
    48709
    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
    48710
    YS8
    CHEMBL5408515    		 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
    48711
    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
    48712
    YSA
    CHEMBL1163085
    DB03325
    ZINC000016052371    		 12 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
    48713
    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
    48714
    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
    48715
    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
    48716
    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
    48717
    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
    48718
    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
    48719
    YSI
    CHEMBL5395308    		 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
    48720
    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
    48721
    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
    48722
    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
    48723
    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
    48724
    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
    48725
    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
    48726
    YSQ
    CHEMBL4595106    		 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)
    48727
    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
    48728
    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
    48729
    YSU
    CHEMBL4558119    		 2 C18 H22 N4 O10 S InChI=1S/C18H22N4O10S/c19
    -11(7-9-1-3-10(23)4-2-9)1
    6(27)21-33(29,30)31-8-12-
    14(25)15(26)17(32-12)22-6
    -5-13(24)20-18(22)28/h1-6
    ,11-12,14-15,17,23,25-26H
    ,7-8,19H2,(H,21,27)(H,20,
    24,28)/t11-,12+,14+,15+,1
    7+/m0/s1;
    WEMPOZWVESAOCV-LMWHNAIISA-N    		 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]
    2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O
    )O)N)O; 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
    C=CC(=O)NC3=O; N[CH](Cc1ccc(O)cc1)C(=O)N
    [S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3
    C=CC(=O)NC3=O; c1cc(ccc1CC(C(=O)NS(=O)(=
    O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    48730
    YSV
    CHEMBL1214620
    ZINC000004394163    		 2 C27 H44 O3 InChI=1S/C27H44O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h10-11,18,22-25,
    28-30H,2,6-9,12-17H2,1,3-
    5H3/b21-11+/t18-,22-,23+,
    24-,25-,27-/m1/s1;
    UHMPCVGLSKFXHR-JUTHDLPNSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(
    =C)C(C3)O)O)C; C[C@H](CCCC(C)(C)O)[C@H]1
    CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)
    C(=C)[C@H](O)C/3; C[C@H](CCCC(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[CH](CCCC(C)(C)O)
    [CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(
    =C)[CH](O)C3; OC(C)(C)CCCC(C)C1CCC2C1(CC
    CC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C    		 (1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol;
    2-methylidene-19-nor-1alpha,25-dihydroxyvitamin D3
    48731
    YSW
    ZINC000085773348    		 1 C29 H58 N O8 P InChI=1S/C29H58NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    8(31)35-25-27(26-37-39(33
    ,34)36-24-23-30)38-29(32)
    22-20-18-16-14-12-10-8-6-
    4-2/h27H,3-26,30H2,1-2H3,
    (H,33,34)/t27-/m0/s1;
    ZLGYVWRJIZPQMM-MHZLTWQESA-N    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O
    )CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](C
    O[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC; NCCOP
    (O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC
    CCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](COP(=O
    )(O)OCCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC
    (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC
    CCCCC    		 (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
    48732
    YSX    		 1 C25 H27 F N4 O6 S InChI=1S/C25H27FN4O6S/c1-
    14(30-20(31)12-29(25(30)3
    4)10-4-9-27)17-5-3-6-18-2
    1(23(24(32)33)28-22(17)18
    )15-7-8-16(19(26)11-15)13
    -37(2,35)36/h3,5-8,11,14,
    28H,4,9-10,12-13,27H2,1-2
    H3,(H,32,33)/t14-/m0/s1;
    XOMHMYMNGWYVNR-AWEZNQCLSA-N    		 C[C@H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    [C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(
    =O)(=O)C)C(=O)O)N4C(=O)CN(C4=O)CCCN; C[C
    H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]c(C(
    O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1
    cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)
    C(=O)O)N4C(=O)CN(C4=O)CCCN    		 7-[(1~{S})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    48733
    YSY
    CHEMBL3099695
    DB11837
    ZINC000072318114    		 12 C13 H10 F N3 InChI=1S/C13H10FN3/c14-12
    -5-9(6-15)1-3-11(12)13-4-
    2-10-7-16-8-17(10)13/h1,3
    ,5,7-8,13H,2,4H2/t13-/m1/
    s1;
    USUZGMWDZDXMDG-CYBMUJFWSA-N    		 Fc1cc(ccc1[C@H]2CCc3cncn23)C#N; c1cc(c(c
    c1C#N)F)[C@H]2CCc3n2cnc3; Fc1cc(ccc1[CH]
    2CCc3cncn23)C#N; c1cc(c(cc1C#N)F)C2CCc3n
    2cnc3; N#Cc1ccc(C2CCc3cncn32)c(F)c1    		 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;
    Osilodrostat
    48734
    YT0
    CHEMBL5396135    		 2 C19 H26 N8 S InChI=1S/C19H26N8S/c1-14-
    11-21-18(22-16-10-15(2)24
    -28-16)23-17(14)26-12-19(
    13-26,4-5-20)27-8-6-25(3)
    7-9-27/h10-11H,4,6-9,12-1
    3H2,1-3H3,(H,21,22,23);
    VGBYAYCYPVFDTM-UHFFFAOYSA-N    		 Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(
    C)CC2)sn1; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3
    )(CC#N)N4CCN(CC4)C)C; CN1CCN(CC1)C2(CC#N
    )CN(C2)c3nc(Nc4snc(C)c4)ncc3C    		 [1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
    48735
    YT1
    CHEMBL73854
    ZINC000022931094    		 4 C24 H38 N2 O InChI=1S/C24H38N2O/c1-27-
    24-14-6-12-22-20(8-5-13-2
    3(22)24)9-7-15-25-16-18-2
    6(19-17-25)21-10-3-2-4-11
    -21/h6,12,14,20-21H,2-5,7
    -11,13,15-19H2,1H3/t20-/m
    1/s1;
    PHRCDWVPTULQMT-HXUWFJFHSA-N    		 COc1cccc2c1CCC[C@@H]2CCCN3CCN(CC3)C4CCCC
    C4; COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC
    4)CCCc12; COc1cccc2[CH](CCCN3CCN(CC3)C4C
    CCCC4)CCCc12; COc1cccc2c1CCCC2CCCN3CCN(C
    C3)C4CCCCC4; COc1cccc2c1CCCC2CCCN1CCN(CC
    1)C1CCCCC1    		 PB28;
    1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine
    48736
    YT2
    CHEMBL5839787    		 2 C28 H32 N8 O InChI=1S/C28H32N8O/c1-17(
    37)22-26(35-14-10-28(11-1
    5-35)16-18-6-2-3-7-19(18)
    24(28)29)32-25-23(31-22)2
    7(34-33-25)36-13-5-8-20-2
    1(36)9-4-12-30-20/h2-4,6-
    7,9,12,17,24,37H,5,8,10-1
    1,13-16,29H2,1H3,(H,32,33
    ,34)/t17-,24+/m0/s1;
    JSFQOTHYMBHCNB-BXKMTCNYSA-N    		 C[C@@H](c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cc
    cn4)N5CCC6(CC5)Cc7ccccc7[C@H]6N)O; C[C@H
    ](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CC
    C6(CC5)Cc7ccccc7[C@H]6N; CC(c1c(nc2c(n1)
    c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7cc
    ccc7C6N)O; C[CH](O)c1nc2c([nH]nc2N3CCCc4
    ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[CH]6N; N
    C1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C
    (C)O)N1CCCc2ncccc21    		 (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
    48737
    YT3    		 0 Y InChI=1S/Y/q+3;
    GRTBAGCGDOYUBE-UHFFFAOYSA-N    		 [Y+3] YTTRIUM (III) ION
    48738
    YT4
    ZINC000021299148    		 1 C12 H15 N O4 S InChI=1S/C12H15NO4S/c1-16
    -11(14)10(8-18)13-12(15)1
    7-7-9-5-3-2-4-6-9/h2-6,10
    ,18H,7-8H2,1H3,(H,13,15)/
    t10-/m0/s1;
    FEADQZMKQOMOMD-JTQLQIEISA-N    		 COC(=O)[C@H](CS)NC(=O)OCc1ccccc1; COC(=O
    )C(CS)NC(=O)OCc1ccccc1; COC(=O)[CH](CS)N
    C(=O)OCc1ccccc1    		 methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
    48739
    YT5
    CHEMBL181839
    ZINC000100194119    		 2 C25 H31 N3 O5 InChI=1S/C25H31N3O5/c1-5-
    6-8-13-19(29)26-18(17-11-
    9-7-10-12-17)14-20(30)27-
    22(15(2)3)23(31)21-16(4)2
    4(32)28-25(21)33/h5-13,15
    -16,18,21-22H,14H2,1-4H3,
    (H,26,29)(H,27,30)(H,28,3
    2,33)/b6-5+,13-8+/t16-,18
    -,21+,22-/m0/s1;
    WMLLJSBRSSYYPT-PQUJRENYSA-N    		 CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O
    )[CH]1[CH](C)C(=O)NC1=O)c2ccccc2; C/C=C/
    C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=
    O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2; CC=
    CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O
    )NC1=O)C)c2ccccc2; C/C=C/C=C/C(=O)N[C@@H
    ](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](
    C(=O)NC1=O)C)c2ccccc2    		 Moiramide B;
    (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide
    48740
    YT7
    CHEMBL4297605
    DB13080    		 4 C22 H23 F N2 O2 InChI=1S/C22H23FN2O2/c23-
    19-7-5-17(6-8-19)21(26)15
    -24-11-9-16(10-12-24)13-2
    5-14-18-3-1-2-4-20(18)22(
    25)27/h1-8,16H,9-15H2;
    RNRYULFRLCBRQS-UHFFFAOYSA-N    		 c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4cc
    c(cc4)F; O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O
    )c1ccc(F)cc1; Fc1ccc(cc1)C(=O)CN2CCC(CC2
    )CN3Cc4ccccc4C3=O    		 Roluperidone;
    2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one;
    MIN-101
    48741
    YT8
    CHEMBL5434489    		 2 C15 H19 N5 O S InChI=1S/C15H19N5OS/c1-9-
    6-16-14(17-12-5-10(2)19-2
    2-12)18-13(9)20-7-15(21,8
    -20)11-3-4-11/h5-6,11,21H
    ,3-4,7-8H2,1-2H3,(H,16,17
    ,18);
    AYYRUOOCJNTWHJ-UHFFFAOYSA-N    		 Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1
    ; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(C4CC4)O
    )C; Cc1cc(Nc2ncc(C)c(n2)N3CC(O)(C3)C4CC4
    )sn1    		 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
    48742
    YT9    		 1 C7 H15 B N O6 InChI=1S/C7H15BNO6/c9-7(3
    -10)4-14-8(15-5-7)12-1-6(
    11)2-13-8/h6,10-11H,1-5,9
    H2/q-1/t6-,7-,8-/m0/s1;
    NORKYMYNBIQBFM-FXQIFTODSA-N    		 [B-]12(OCC(CO1)O)OCC(CO2)(CO)N; OCC1(N)C
    O[B-]2(OCC(O)CO2)OC1; N[C]1(CO)CO[B-]2(O
    C[CH](O)CO2)OC1    		 3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol
    48743
    YTA    		 3 C40 H34 N10 O8 S InChI=1S/C40H34N10O8S/c1-
    57-28-10-21-16(7-26(28)51
    )6-22(45-21)39(55)50-13-1
    7(12-48-15-44-36(41)32-37
    (48)43-14-42-32)29-20-9-2
    3(46-30(20)27(52)11-25(29
    )50)38(54)49-5-4-18-19-8-
    24(40(56)59-3)47-31(19)35
    (58-2)34(53)33(18)49/h6-1
    1,14-15,17,45-47,51-53H,4
    -5,12-13,41H2,1-3H3/t17-/
    m1/s1;
    FJMCEQLVMJYVHU-QGZVFWFLSA-N    		 COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H](c4c
    3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc
    ([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N
    ; N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)
    c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O
    )OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10;
    COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH](Cn4cn
    c(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)
    N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)S
    C; COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@@H](C
    n4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C
    (=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(
    =O)SC; COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC(
    c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c
    7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc9
    1)N    		 yatakemycin-adenine nucleobase adduct
    48744
    YTB    		 1 C5 H11 N O4 InChI=1S/C5H11NO4/c6-1-2(
    7)4(9)5(10)3(1)8/h1-5,7-1
    0H,6H2/t1-,2-,3-,4+,5-/m1
    /s1;
    LZCRRHQKPAEPKL-PTSYSAGVSA-N    		 C1(C(C(C(C1O)O)O)O)N; C1([C@H]([C@@H]([C
    @@H]([C@@H]1O)O)O)O)N; N[CH]1[CH](O)[CH]
    (O)[CH](O)[CH]1O; N[C@@H]1[C@@H](O)[C@H]
    (O)[C@H](O)[C@@H]1O; OC1C(N)C(O)C(O)C1O    		 (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol
    48745
    YTC
    CHEMBL2021357    		 2 C22 H24 O7 InChI=1S/C22H24O7/c1-24-1
    9-9-14(10-20(25-2)21(19)2
    6-3)7-16-15(11-27-22(16)2
    3)6-13-4-5-17-18(8-13)29-
    12-28-17/h4-5,8-10,15-16H
    ,6-7,11-12H2,1-3H3/t15-,1
    6+/m1/s1;
    GMLDZDDTZKXJLU-CVEARBPZSA-N    		 COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c
    3)OCO4; COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4
    OCOc4c3)cc(OC)c1OC; COc1cc(C[C@H]2[C@@H]
    (COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc1c
    c(cc(c1OC)OC)C[C@H]2[C@@H](COC2=O)Cc3ccc
    4c(c3)OCO4    		 (3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    48746
    YTD
    CHEMBL5273358    		 4 C21 H26 N2 O2 InChI=1S/C21H26N2O2/c1-21
    (2,20(25)16-7-5-4-6-8-16)
    22-14-15-9-11-18-17(13-15
    )10-12-19(24)23(18)3/h4-9
    ,11,13,20,22,25H,10,12,14
    H2,1-3H3/t20-/m0/s1;
    QITHCLWWRWXBDJ-FQEVSTJZSA-N    		 CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc
    3)ccc12; CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2
    )CCC(=O)N3C; CC(C)([C@H](c1ccccc1)O)NCc2
    ccc3c(c2)CCC(=O)N3C; CN1C(=O)CCc2cc(CNC(
    C)(C)[CH](O)c3ccccc3)ccc12; CC(C)(NCc1cc
    c2c(CCC(=O)N2C)c1)C(O)c1ccccc1    		 6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
    48747
    YTF    		 0 C9 H18 N2 O3 InChI=1S/C9H18N2O3/c1-2-1
    4-9(13)6-4-7(10)3-5-8(11)
    12/h7H,2-6,10H2,1H3,(H2,1
    1,12)/t7-/m0/s1;
    ZEVHIIRETBYBHR-ZETCQYMHSA-N    		 CCOC(=O)CC[C@H](CCC(=O)N)N; CCOC(=O)CC[C
    @@H](N)CCC(N)=O; CCOC(=O)CCC(CCC(=O)N)N;
    CCOC(=O)CC[CH](N)CCC(N)=O    		 ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
    48748
    YTG    		 1 C26 H24 Cl N3 O3 InChI=1S/C26H24ClN3O3/c1-
    30(20-9-7-19(27)8-10-20)2
    6(33)24(13-17-5-3-2-4-6-1
    7)29-25(32)14-18-16-28-23
    -12-11-21(31)15-22(18)23/
    h2-12,15-16,24,28,31H,13-
    14H2,1H3,(H,29,32)/t24-/m
    0/s1;
    NPICZGLGMXHEPY-DEOSSOPVSA-N    		 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3
    ccc(O)cc23)c4ccc(Cl)cc4; CN(C(=O)[CH](Cc
    1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc
    (Cl)cc4; CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2c
    cccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O; CN(c1c
    cc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH
    ]c4c3cc(cc4)O; Clc1ccc(cc1)N(C)C(=O)C(Cc
    1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21    		 N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
    48749
    YTH
    CHEMBL1742182
    ZINC000001574931    		 0 C4 H10 N O6 P InChI=1S/C4H10NO6P/c1-2(3
    (5)4(6)7)11-12(8,9)10/h2-
    3H,5H2,1H3,(H,6,7)(H2,8,9
    ,10)/t2-,3-/m0/s1;
    USRGIUJOYOXOQJ-HRFVKAFMSA-N    		 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; C[C@@H
    ]([C@@H](C(=O)O)N)OP(=O)(O)O; O=P(OC(C)C
    (N)C(=O)O)(O)O; C[C@H](O[P](O)(O)=O)[C@H
    ](N)C(O)=O; CC(C(C(=O)O)N)OP(=O)(O)O    		 O-phosphono-L-allothreonine
    48750
    YTI    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c1-5-
    3-11(9(13)10-8(5)12)7-2-6
    (4-17-7)18-19(14,15)16/h3
    ,6-7H,2,4H2,1H3,(H,10,12,
    13)(H2,14,15,16)/t6-,7-/m
    1/s1;
    KKIOPTSGYFLUCQ-RNFRBKRXSA-N    		 CC1=CN([CH]2C[CH](CO2)O[P](O)(O)=O)C(=O)
    NC1=O; CC1=CN(C(=O)NC1=O)C2CC(CO2)OP(=O)
    (O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@H](CO2
    )OP(=O)(O)O; CC1=CN([C@H]2C[C@H](CO2)O[P
    ](O)(O)=O)C(=O)NC1=O; O=P(O)(O)OC1COC(C1
    )N1C=C(C)C(=O)NC1=O    		 (3R,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl dihydrogen phosphate
    48751
    YTJ
    CHEMBL5561950    		 1 C26 H20 Cl N3 O3 InChI=1S/C26H20ClN3O3/c1-
    32-9-10-33-23-12-19(11-21
    (27)14-23)25-13-20(24-7-3
    -2-5-18(24)15-28)17-30(26
    (25)31)22-6-4-8-29-16-22/
    h2-8,11-14,16-17H,9-10H2,
    1H3;
    QRCHFFNDYYKHQM-UHFFFAOYSA-N    		 COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccn
    c3)c4ccccc4C#N; N#Cc1ccccc1C1=CN(c2cnccc
    2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1; COCCOc
    1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4c
    cccc4C#N    		 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile
    48752
    YTL    		 0 C11 H13 N O5 InChI=1S/C11H13NO5/c12-6-
    10(14)17-9(11(15)16)5-7-1
    -3-8(13)4-2-7/h1-4,9,13H,
    5-6,12H2,(H,15,16)/t9-/m0
    /s1;
    MXLPCJHNYUDPMI-VIFPVBQESA-N    		 NCC(=O)O[CH](Cc1ccc(O)cc1)C(O)=O; c1cc(c
    cc1CC(C(=O)O)OC(=O)CN)O; c1cc(ccc1C[C@@H
    ](C(=O)O)OC(=O)CN)O; NCC(=O)O[C@@H](Cc1c
    cc(O)cc1)C(O)=O    		 (2~{S})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic acid
    48753
    YTM
    CHEMBL5555909    		 1 C28 H21 Cl N4 O4 InChI=1S/C28H21ClN4O4/c29
    -21-11-19(12-23(14-21)37-
    10-8-18-5-2-1-3-6-18)24-1
    3-20(25-16-31-28(36)32-26
    (25)34)17-33(27(24)35)22-
    7-4-9-30-15-22/h1-7,9,11-
    17H,8,10H2,(H2,31,32,34,3
    6);
    JVSFPWJWCIUVJO-UHFFFAOYSA-N    		 c1ccc(cc1)CCOc2cc(cc(c2)Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C2=
    CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCc3ccccc3)
    cc(Cl)c2)C(=O)N1; Clc1cc(OCCc2ccccc2)cc(
    c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5
    =O    		 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    48754
    YTN
    CHEMBL471067
    ZINC000001575142    		 2 C22 H24 O7 InChI=1S/C22H24O7/c1-24-1
    9-9-14(10-20(25-2)21(19)2
    6-3)7-16-15(11-27-22(16)2
    3)6-13-4-5-17-18(8-13)29-
    12-28-17/h4-5,8-10,15-16H
    ,6-7,11-12H2,1-3H3/t15-,1
    6+/m0/s1;
    GMLDZDDTZKXJLU-JKSUJKDBSA-N    		 COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c
    3)OCO4; COc1cc(cc(c1OC)OC)C[C@@H]2[C@H](
    COC2=O)Cc3ccc4c(c3)OCO4; COc1cc(C[CH]2[C
    H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc
    1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc4OCOc4c3)
    cc(OC)c1OC    		 (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    48755
    YTO    		 1 C22 H21 F N4 O5 S InChI=1S/C22H21FN4O5S/c1-
    12(32-10-15-9-24-27-26-15
    )16-4-3-5-17-19(21(22(28)
    29)25-20(16)17)13-6-7-14(
    18(23)8-13)11-33(2,30)31/
    h3-9,12,25H,10-11H2,1-2H3
    ,(H,28,29)(H,24,26,27)/t1
    2-/m1/s1;
    GMSPDCZAPVZKON-GFCCVEGCSA-N    		 C[CH](OCc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O
    )c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@@H](O
    Cc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(C[S](C)(=O)=O)c(F)c4; CC(c1cccc2c1[nH]
    c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4
    cnn[nH]4; C[C@H](c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4cnn[nH]4    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{R})-1-(1~{H}-1,2,3-triazol-5-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid
    48756
    YTP
    CHEMBL375739
    ZINC000000164888    		 5 C9 H10 O2 InChI=1S/C9H10O2/c1-6-5-8
    (7(2)10)3-4-9(6)11/h3-5,1
    1H,1-2H3;
    LXBHHIZIQVZGFN-UHFFFAOYSA-N    		 CC(=O)c1ccc(O)c(C)c1; Cc1cc(ccc1O)C(=O)C
    ; O=C(c1ccc(O)c(c1)C)C    		 1-(4-hydroxy-3-methylphenyl)ethanone
    48757
    YTR
    CHEMBL453233
    ZINC000040846176    		 4 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-7
    -11(15)14(2)12-9(8)5-6-10
    (16-3)13(12)17-4/h5-7H,1-
    4H3;
    DHJBSOKLGMWDBA-UHFFFAOYSA-N    		 CC1=CC(=O)N(c2c1ccc(c2OC)OC)C; COc1ccc2C
    (=CC(=O)N(C)c2c1OC)C; O=C2C=C(c1c(c(OC)c
    (OC)cc1)N2C)C    		 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
    48758
    YTS    		 1 C26 H23 Cl N6 O5 InChI=1S/C26H23ClN6O5/c27
    -18-8-16(9-20(11-18)38-7-
    6-32-5-4-29-23(34)15-32)2
    1-10-17(22-13-30-26(37)31
    -24(22)35)14-33(25(21)36)
    19-2-1-3-28-12-19/h1-3,8-
    14H,4-7,15H2,(H,29,34)(H2
    ,30,31,35,37);
    ROLIIXCVQCAWPI-UHFFFAOYSA-N    		 Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C
    3=O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C
    (=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(O
    CCN2CC(=O)NCC2)cc(Cl)c1; c1cc(cnc1)N2C=C
    (C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4)
    C5=CNC(=O)NC5=O    		 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    48759
    YTT
    CHEMBL189558
    DB08761    		 7 C18 H18 N2 O4 InChI=1S/C18H18N2O4/c21-1
    3-5-1-11(2-6-13)9-15-17(2
    3)20-16(18(24)19-15)10-12
    -3-7-14(22)8-4-12/h1-8,15
    -16,21-22H,9-10H2,(H,19,2
    4)(H,20,23)/t15-,16-/m0/s
    1;
    NGPCLOGFGKJCBP-HOTGVXAUSA-N    		 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)
    NC2=O)cc1; c1cc(ccc1C[C@H]2C(=O)N[C@H](C
    (=O)N2)Cc3ccc(cc3)O)O; c1cc(ccc1CC2C(=O)
    NC(C(=O)N2)Cc3ccc(cc3)O)O; Oc1ccc(C[CH]2
    NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1; O=C1N
    C(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3    		 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione;
    cyclo(tyrosyl-tyrosyl);
    Cyclo(tyr-tyr)
    48760
    YTU    		 1 C19 H14 F3 N5 O InChI=1S/C19H14F3N5O/c20-
    19(21,22)15-10-16(28)27-1
    8(24-15)25-17(26-27)23-11
    -12-6-8-14(9-7-12)13-4-2-
    1-3-5-13/h1-10H,11H2,(H2,
    23,24,25,26);
    HGOVKCIZMLIJSM-UHFFFAOYSA-N    		 FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)
    c1ccccc1; FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(
    cc3)c4ccccc4)nc2N1; c1ccc(cc1)c2ccc(cc2)
    CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F    		 (8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    48761
    YTV    		 1 C25 H23 Cl N4 O5 InChI=1S/C25H23ClN4O5/c1-
    25(2,34)5-7-35-19-9-15(8-
    17(26)11-19)20-10-16(21-1
    3-28-24(33)29-22(21)31)14
    -30(23(20)32)18-4-3-6-27-
    12-18/h3-4,6,8-14,34H,5,7
    H2,1-2H3,(H2,28,29,31,33);
    JKRQOBZCXCNDAL-UHFFFAOYSA-N    		 CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)
    c3cccnc3)C4=CNC(=O)NC4=O; CC(C)(CCOc1cc(
    cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(
    =O)NC4=O)O; CC(C)(O)CCOc1cc(cc(Cl)c1)C1=
    CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O    		 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    48762
    YTW    		 3 C7 H13 N O7 S InChI=1S/C7H13NO7S/c9-1-2
    -4(10)6(12)5(11)3-7(2)15-
    16(13,14)8-3/h2-12H,1H2/t
    2-,3-,4+,5+,6+,7+/m1/s1;
    LDXSPHJOJCEWFB-MREPKMFUSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]2[C@H
    ]1OS(=O)(=O)N2)O)O)O)O; OC[CH]1[CH](O)[C
    H](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12; OC
    [C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[
    S](=O)(=O)O[C@@H]12; C(C1C(C(C(C2C1OS(=O
    )(=O)N2)O)O)O)O    		 (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol
    48763
    YTX
    CHEMBL1562
    ZINC000000388262    		 2 C9 H10 O4 InChI=1S/C9H10O4/c1-13-8-
    4-6(5-9(11)12)2-3-7(8)10/
    h2-4,10H,5H2,1H3,(H,11,12
    );
    QRMZSPFSDQBLIX-UHFFFAOYSA-N    		 COc1cc(ccc1O)CC(=O)O; COc1cc(CC(O)=O)ccc
    1O    		 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid
    48764
    YTY    		 2 C36 H55 N2 O12 P S InChI=1S/C36H55N2O12PS/c1
    -6-26(7-2)21-38(52(43,44)
    30-16-12-28(13-17-30)25(5
    )39)22-33(40)32(37-36(41)
    50-34-23-46-35-31(34)18-1
    9-45-35)20-27-10-14-29(15
    -11-27)47-24-51(42,48-8-3
    )49-9-4/h10-17,25-26,31-3
    5,39-40H,6-9,18-24H2,1-5H
    3,(H,37,41)/t25-,31-,32-,
    33+,34-,35+/m0/s1;
    KMUMRQJEBJVXAH-ORTQDSPQSA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)
    (=O)c4ccc(cc4)[CH](C)O)cc1)OCC; CCC(CC)C
    N(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)
    OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
    ; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]
    2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC
    )[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC;
    CC(O)c1ccc(cc1)S(=O)(=O)N(CC(CC)CC)CC(O
    )C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1C
    OC2OCCC12; CCC(CC)CN(C[C@H]([C@H](Cc1ccc
    (cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@
    H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H]
    (C)O    		 diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    48765
    YTZ
    CHEMBL437
    DB06147
    ZINC000000121458    		 8 C9 H9 N3 O2 S2 InChI=1S/C9H9N3O2S2/c10-7
    -1-3-8(4-2-7)16(13,14)12-
    9-11-5-6-15-9/h1-6H,10H2,
    (H,11,12);
    JNMRHUJNCSQMMB-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)Nc2nccs2; O=S(=O)(Nc
    1nccs1)c2ccc(N)cc2; Nc1ccc(cc1)[S](=O)(=
    O)Nc2sccn2    		 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;
    Sulfathiazole
    48766
    YU0    		 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    11(2)14-5-4-6-15-17(19(20
    (24)25)23-18(14)15)12-7-8
    -13(16(21)9-12)10-27(3,22
    )26/h4-9,11,23,26H,10,22H
    2,1-3H3,(H,24,25);
    MQEDGVPPDOWGOB-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(C)
    (N)O)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2c3ccc(C[S](C)(N)O)c(F)c3; CC(C)c1cccc2
    c1[nH]c(c2c3ccc(c(c3)F)C[S@@](C)(N)O)C(=
    O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(
    C[S@@](C)(N)O)c(F)c3    		 3-[4-[(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    48767
    YU2    		 1 C19 H16 Br N3 O4 InChI=1S/C19H16BrN3O4/c1-
    23-16(19(26)27)9-15(22-23
    )12-4-2-3-11(7-12)10-21-1
    8(25)14-8-13(20)5-6-17(14
    )24/h2-9,24H,10H2,1H3,(H,
    21,25)(H,26,27);
    JYLMGLYHQIVVHF-UHFFFAOYSA-N    		 Cn1c(cc(n1)c2cccc(c2)CNC(=O)c3cc(ccc3O)B
    r)C(=O)O; Cn1nc(cc1C(O)=O)c2cccc(CNC(=O)
    c3cc(Br)ccc3O)c2; Cn1nc(cc1C(=O)O)c1cc(C
    NC(=O)c2cc(Br)ccc2O)ccc1    		 (3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid
    48768
    YU3    		 1 C24 H21 F N2 O5 S InChI=1S/C24H21FN2O5S/c1-
    13(17-7-4-10-26-23(17)28)
    16-5-3-6-18-20(22(24(29)3
    0)27-21(16)18)14-8-9-15(1
    9(25)11-14)12-33(2,31)32/
    h3-11,13,27H,12H2,1-2H3,(
    H,26,28)(H,29,30)/t13-/m0
    /s1;
    KPFIGINTOHZVNI-ZDUSSCGKSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)C4=CC=CNC4=O; C[C@H](C1=CC=C
    NC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S]
    (C)(=O)=O)c(F)c4; C[CH](C1=CC=CNC1=O)c2c
    ccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O
    )c(F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)C4=CC=CNC4=O    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(2-oxidanylidene-1~{H}-pyridin-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
    48769
    YU4
    CHEMBL4863054    		 1 C23 H16 Cl F3 N4 O4 InChI=1S/C23H16ClF3N4O4/c
    24-15-6-13(7-17(9-15)35-5
    -3-23(25,26)27)18-8-14(19
    -11-29-22(34)30-20(19)32)
    12-31(21(18)33)16-2-1-4-2
    8-10-16/h1-2,4,6-12H,3,5H
    2,(H2,29,30,32,34);
    BHQBUUBHCKLKLD-UHFFFAOYSA-N    		 FC(F)(F)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)
    c3cccnc3)C4=CNC(=O)NC4=O; FC(F)(F)CCOc1c
    c(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CN
    C(=O)NC1=O; c1cc(cnc1)N2C=C(C=C(C2=O)c3c
    c(cc(c3)Cl)OCCC(F)(F)F)C4=CNC(=O)NC4=O    		 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    48770
    YU6    		 2 C27 H27 Cl N4 O2 InChI=1S/C27H27ClN4O2/c1-
    18-7-8-21(23(28)13-18)20-
    14-22(27(33)34)26-24(15-2
    0)29-25(30-26)17-32-11-9-
    31(10-12-32)16-19-5-3-2-4
    -6-19/h2-8,13-15H,9-12,16
    -17H2,1H3,(H,29,30)(H,33,
    34);
    GFNSGOYZMZLPLR-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4C
    CN(CC4)Cc5ccccc5)C(=O)O; Cc1ccc(c(Cl)c1)
    c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1
    ccccc1; Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC
    4)Cc5ccccc5)[nH]c3c(c2)C(O)=O    		 (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
    48771
    YU7
    ZINC000036661491    		 1 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c19
    -17-9-5-4-8-14(17)10-21-1
    1-15(13-6-2-1-3-7-13)16(1
    2-21)18(22)20-23/h1-9,11-
    12,23H,10H2,(H,20,22);
    SFMZKKRSVVMNSR-UHFFFAOYSA-N    		 ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3; Clc
    1ccccc1Cn2cc(c(c2)C(=O)NO)c3ccccc3; c1cc
    c(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl    		 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide
    48772
    YU8    		 1 C26 H28 F N3 O6 S InChI=1S/C26H28FN3O6S/c1-
    14(30-13-26(36-25(30)33)9
    -15(10-26)11-28)18-4-3-5-
    19-21(23(24(31)32)29-22(1
    8)19)16-6-7-17(20(27)8-16
    )12-37(2,34)35/h3-8,14-15
    ,29H,9-13,28H2,1-2H3,(H,3
    1,32)/t14-,15-,26+/m0/s1;
    MBYRZQDWQTWLAQ-FLDNJWGVSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C
    [C@H](N1C[C@@]2(C[C@@H](CN)C2)OC1=O)c3cc
    cc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)
    c(F)c5; C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)
    c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O
    )=O)c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(c(
    c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)O
    C4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    48773
    YUA    		 6 C32 H44 N2 O8 S InChI=1S/C32H44N2O8S/c1-3
    -21(4-2)18-34(43(38,39)24
    -11-12-25-23(17-24)10-13-
    28(25)35)19-29(36)27(16-2
    2-8-6-5-7-9-22)33-32(37)4
    2-30-20-41-31-26(30)14-15
    -40-31/h5-9,11-12,17,21,2
    6-31,35-36H,3-4,10,13-16,
    18-20H2,1-2H3,(H,33,37)/t
    26-,27-,28-,29+,30-,31+/m
    0/s1;
    FQRWTUJZERRDEY-NZHSYQGNSA-N    		 CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O
    [C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4c
    cc5c(c4)CC[C@@H]5O; CCC(CC)CN(CC(C(Cc1cc
    ccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc
    c5c(c4)CCC5O; CCC(CC)CN(C[C@@H](O)[C@H](
    Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]
    23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4; CCC
    (CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH
    ]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH]
    (O)CCc5c4; OC1CCc2cc(ccc21)S(=O)(=O)N(CC
    (CC)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCC
    C12    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    48774
    YUB
    ZINC000101796221    		 1 C19 H16 Cl F N6 O InChI=1S/C19H16ClFN6O/c20
    -14-6-2-1-5-12(14)10-23-1
    8-25-19-24-13(9-17(28)27(
    19)26-18)11-22-16-8-4-3-7
    -15(16)21/h1-9,22H,10-11H
    2,(H2,23,24,25,26);
    WBXJTDUOPQEFCN-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2nc3n(n2)C(=O)C=C(N3)CNc4c
    cccc4F)Cl; Fc1ccccc1NCC2=CC(=O)n3nc(NCc4
    ccccc4Cl)nc3N2; Fc1ccccc1NCC1=CC(=O)n2nc
    (nc2N1)NCc1ccccc1Cl    		 (8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    48775
    YUC    		 1 C26 H27 N5 O6 S InChI=1S/C26H27N5O6S/c1-1
    4(31-13-26(37-25(31)34)9-
    15(10-26)11-27)18-4-3-5-1
    9-21(23(24(32)33)29-22(18
    )19)16-6-7-20(17(8-16)12-
    28)30-38(2,35)36/h3-8,14-
    15,29-30H,9-11,13,27H2,1-
    2H3,(H,32,33)/t14-,15-,26
    -/m0/s1;
    MGTBOPZXDJTSFZ-USBFQFRLSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O
    )(=O)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)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N
    ; C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3
    cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=
    O)c(c5)C#N; C[C@@H](c1cccc2c1[nH]c(c2c3c
    cc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC5(CC(
    C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    48776
    YUD    		 6 C31 H42 N2 O8 S InChI=1S/C31H42N2O8S/c1-3
    -20(2)17-33(42(37,38)23-1
    0-11-24-22(16-23)9-12-27(
    24)34)18-28(35)26(15-21-7
    -5-4-6-8-21)32-31(36)41-2
    9-19-40-30-25(29)13-14-39
    -30/h4-8,10-11,16,20,25-3
    0,34-35H,3,9,12-15,17-19H
    2,1-2H3,(H,32,36)/t20-,25
    -,26-,27-,28+,29-,30+/m0/
    s1;
    HRBACQIPGZSMKH-YYVMTJSFSA-N    		 OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)CC)CC(O)
    C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC[C@H]
    (C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[
    C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4cc
    c5[C@@H](O)CCc5c4; CCC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5
    c(c4)CCC5O; CC[CH](C)CN(C[CH](O)[CH](Cc1
    ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](
    =O)(=O)c4ccc5[CH](O)CCc5c4; CC[C@H](C)CN
    (C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[
    C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)C
    C[C@@H]5O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
    48777
    YUF    		 1 C21 H15 Cl N2 O2 InChI=1S/C21H15ClN2O2/c1-
    13-7-8-16(18(22)9-13)14-1
    0-17(21(25)26)20-19(11-14
    )23-12-24(20)15-5-3-2-4-6
    -15/h2-12H,1H3,(H,25,26);
    PATJCTSZIAWBSO-UHFFFAOYSA-N    		 Cc1ccc(c(Cl)c1)c2cc3ncn(c4ccccc4)c3c(c2)
    C(O)=O; Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2
    ccccc2)c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(
    c2)ncn3c4ccccc4)C(=O)O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
    48778
    YUG
    ZINC000098209653    		 2 C12 H6 Br4 O2 InChI=1S/C12H6Br4O2/c13-6
    -1-3-9(8(15)5-6)18-10-4-2
    -7(14)12(17)11(10)16/h1-5
    ,17H;
    JKSJZAPNQVINPS-UHFFFAOYSA-N    		 c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br; Brc2
    ccc(Oc1ccc(Br)cc1Br)c(Br)c2O; Oc1c(Br)cc
    c(Oc2ccc(Br)cc2Br)c1Br    		 2,6-dibromo-3-(2,4-dibromophenoxy)phenol
    48779
    YUH    		 1 C23 H24 N4 O5 InChI=1S/C23H24N4O5/c1-12
    (27-11-23(32-22(27)31)7-1
    3(8-23)9-24)15-3-2-4-16-1
    8(14-5-6-17(28)25-10-14)2
    0(21(29)30)26-19(15)16/h2
    -6,10,12-13,26H,7-9,11,24
    H2,1H3,(H,25,28)(H,29,30)
    /t12-,13-,23-/m0/s1;
    LLBMGKUHSOANJG-XCMOZONUSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5; C[C@@H](
    c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N
    4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@@]2(C[
    C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c
    4C5=CNC(=O)C=C5; CC(c1cccc2c1[nH]c(c2C3=
    CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    48780
    YUI
    CHEMBL4105150    		 2 C26 H25 Cl N4 O3 InChI=1S/C26H25ClN4O3/c1-
    17-15-31(26(33)29-25(17)3
    2)20-9-11-30(12-10-20)16-
    19-14-24(22-7-2-3-8-23(22
    )28-19)34-21-6-4-5-18(27)
    13-21/h2-8,13-15,20H,9-12
    ,16H2,1H3,(H,29,32,33);
    DAZGAHYHWTYXTL-UHFFFAOYSA-N    		 CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4cccc
    c4n3)Oc5cccc(c5)Cl; CC1=CN(C2CCN(CC2)Cc3
    cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O    		 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
    48781
    YUJ    		 6 C30 H40 N2 O8 S InChI=1S/C30H40N2O8S/c1-1
    9(2)16-32(41(36,37)22-9-1
    0-23-21(15-22)8-11-26(23)
    33)17-27(34)25(14-20-6-4-
    3-5-7-20)31-30(35)40-28-1
    8-39-29-24(28)12-13-38-29
    /h3-7,9-10,15,19,24-29,33
    -34H,8,11-14,16-18H2,1-2H
    3,(H,31,35)/t24-,25-,26-,
    27+,28-,29+/m0/s1;
    ZUJYSJKUYHLPON-KTVIODHASA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc5[C@@H](O)CCc5c4; CC(C)CN(C[CH](O)[CH
    ](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23
    )[S](=O)(=O)c4ccc5[CH](O)CCc5c4; OC1CCc2
    cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc
    cc1)NC(=O)OC1COC2OCCC12; CC(C)CN(C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C
    @H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5
    O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C
    2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    48782
    YUK    		 1 C31 H29 N5 O2 InChI=1S/C31H29N5O2/c32-3
    1(38)26-14-9-21(17-27(26)
    35-22-10-12-23(37)13-11-2
    2)30-25-7-4-8-29(24(25)15
    -16-33-30)36-18-28(34-19-
    36)20-5-2-1-3-6-20/h1-9,1
    4-19,22-23,35,37H,10-13H2
    ,(H2,32,38)/t22-,23-;
    NQRACEXQFXRLDY-YHBQERECSA-N    		 c1ccc(cc1)c2cn(cn2)c3cccc4c3ccnc4c5ccc(c
    (c5)NC6CCC(CC6)O)C(=O)N; NC(=O)c1ccc(cc1
    N[CH]2CC[CH](O)CC2)c3nccc4c(cccc34)n5cnc
    (c5)c6ccccc6; O=C(N)c2ccc(cc2NC1CCC(O)CC
    1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6; NC(
    =O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3ncc
    c4c(cccc34)n5cnc(c5)c6ccccc6    		 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
    48783
    YUM    		 2 C34 H45 N3 O9 S2 InChI=1S/C34H45N3O9S2/c1-
    21(2)16-37(48(41,42)28-11
    -7-25(8-12-28)22(3)38)17-
    31(39)30(36-34(40)46-32-1
    9-45-33-29(32)13-14-43-33
    )15-24-5-9-27(10-6-24)44-
    18-26-20-47-23(4)35-26/h5
    -12,20-22,29-33,38-39H,13
    -19H2,1-4H3,(H,36,40)/t22
    -,29-,30-,31+,32-,33+/m0/
    s1;
    FMJNTAVHNLSSOR-XSXYQVDFSA-N    		 Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](CN(
    CC(C)C)S(=O)(=O)c3ccc(cc3)[C@H](C)O)O)NC
    (=O)O[C@H]4CO[C@@H]5[C@H]4CCO5; CC(C)CN(
    C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(
    =O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5c
    cc(cc5)[CH](C)O; Cc1nc(cs1)COc2ccc(cc2)C
    C(C(CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)O
    )NC(=O)OC4COC5C4CCO5; CC(C)CN(C[C@@H](O)
    [C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@
    H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(
    cc5)[C@H](C)O; Cc1nc(COc2ccc(CC(NC(=O)OC
    3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc
    (cc3)C(C)O)cc2)cs1    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate
    48784
    YUN
    CHEMBL188762
    ZINC000001488953    		 7 C17 H15 Br N4 O InChI=1S/C17H15BrN4O/c1-2
    -16(23)21-13-6-7-15-14(9-
    13)17(20-10-19-15)22-12-5
    -3-4-11(18)8-12/h3-10H,2H
    2,1H3,(H,21,23)(H,19,20,2
    2);
    WUPUZEMRHDROEO-UHFFFAOYSA-N    		 Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC; C
    CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br;
    CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1    		 N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
    48785
    YUO    		 1 C19 H20 Cl N3 O4 S InChI=1S/C19H20ClN3O4S/c1
    -12-4-5-14(16(20)8-12)13-
    9-15(19(24)25)18-17(10-13
    )21-11-23(18)7-3-6-22-28(
    2,26)27/h4-5,8-11,22H,3,6
    -7H2,1-2H3,(H,24,25);
    CQJAMPJIDLKVNT-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O)
    (=O)C)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3ncn(CC
    CN[S](C)(=O)=O)c3c(c2)C(O)=O; Cc1ccc(c2c
    c3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)
    c1    		 (5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
    48786
    YUP    		 4 C29 H38 F2 N2 O8 S InChI=1S/C29H38F2N2O8S/c1
    -17(2)14-33(42(37,38)23-6
    -4-20(5-7-23)18(3)34)15-2
    6(35)25(12-19-10-21(30)13
    -22(31)11-19)32-29(36)41-
    27-16-40-28-24(27)8-9-39-
    28/h4-7,10-11,13,17-18,24
    -28,34-35H,8-9,12,14-16H2
    ,1-3H3,(H,32,36)/t18-,24-
    ,25-,26+,27-,28+/m0/s1;
    YGCDTSFGKDOJLN-UZVQMOOHSA-N    		 C[C@@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H
    ](Cc2cc(cc(c2)F)F)NC(=O)O[C@H]3CO[C@@H]4
    [C@H]3CCO4)O)CC(C)C)O; CC(C)CN(C[CH](O)[
    CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2CO[CH]3O
    CC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O;
    CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O; CC(
    C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(
    =O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O
    )c4ccc(cc4)[C@H](C)O; CC(O)c1ccc(cc1)S(=
    O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC
    (=O)OC1COC2OCCC12    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate
    48787
    YUQ    		 1 C25 H27 F N4 O6 S InChI=1S/C25H27FN4O6S/c1-
    13(30-12-25(36-24(30)33)9
    -14(10-25)11-27)16-4-3-5-
    17-20(22(23(31)32)28-21(1
    6)17)15-6-7-19(18(26)8-15
    )29-37(2,34)35/h3-8,13-14
    ,28-29H,9-12,27H2,1-2H3,(
    H,31,32)/t13-,14-,25-/m0/
    s1;
    ISQDCJWTIUTKFQ-DZWULXIXSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(
    =O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@@H
    ](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(=
    O)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)c4c5ccc(N[S](C)(=O)=O)c(F)c5;
    C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4
    c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F
    )c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    48788
    YUS
    CHEMBL5196998
    ZINC000000037521    		 4 C21 H20 N2 O3 InChI=1S/C21H20N2O3/c1-25
    -19-11-10-15(12-20(19)26-
    2)14-22-23-21(24)13-17-8-
    5-7-16-6-3-4-9-18(16)17/h
    3-12,14H,13H2,1-2H3,(H,23
    ,24)/b22-14+;
    MMJUJYOIYOJEPL-HYARGMPZSA-N    		 COc1ccc(cc1OC)C=NNC(=O)Cc2cccc3c2cccc3;
    COc1ccc(C=NNC(=O)Cc2cccc3ccccc23)cc1OC;
    COc1ccc(\C=N\NC(=O)Cc2cccc3ccccc23)cc1OC
    ; COc1cc(ccc1OC)\C=N\NC(=O)Cc1cccc2ccccc
    21; COc1ccc(cc1OC)/C=N/NC(=O)Cc2cccc3c2c
    ccc3    		 N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-(naphthalen-1-yl)acetohydrazide
    48789
    YUT    		 2 C7 H19 F2 O26 P7 InChI=1S/C7H19F2O26P7/c8-
    7(9,36(10,11)12)37(13,14)
    30-1-2(31-38(15,16)17)4(3
    3-40(21,22)23)6(35-42(27,
    28)29)5(34-41(24,25)26)3(
    1)32-39(18,19)20/h1-6H,(H
    ,13,14)(H2,10,11,12)(H2,1
    5,16,17)(H2,18,19,20)(H2,
    21,22,23)(H2,24,25,26)(H2
    ,27,28,29)/t1-,2-,3+,4+,5
    -,6+;
    WXRZISRVPNTHSS-QWBQGLJISA-N    		 O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C
    @@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)C(F)(
    F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]
    1O[P](O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P
    ](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)
    (=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O
    )[CH]1O[P](O)(O)=O; [C@H]1([C@H](C([C@H]
    ([C@@H](C1OP(=O)(C(F)(F)P(=O)(O)O)O)OP(=
    O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)O; OP(=O)(O)OC1C(OP(=O)(O)O)C(O
    P(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C(
    OP(=O)(O)O)C1OP(=O)(O)O; C1(C(C(C(C(C1OP
    (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(C(F)(F)P(=O)(O)O)O    		 {difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
    48790
    YUU    		 1 C23 H28 N6 O4 InChI=1S/C23H28N6O4/c1-13
    (29-12-23(33-22(29)32)7-1
    4(8-23)9-25)16-3-2-4-17-1
    8(20(21(30)31)27-19(16)17
    )15-10-26-28(11-15)6-5-24
    /h2-4,10-11,13-14,27H,5-9
    ,12,24-25H2,1H3,(H,30,31)
    /t13-,14-,23-/m0/s1;
    WNYMZZVVYNTADX-QIPPXTIRSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)CCN)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
    )c4c5cnn(CCN)c5; CC(c1cccc2c1[nH]c(c2c3c
    nn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C
    [C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3ccc
    c4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)pyrazol-4-yl]-1~{H}-indole-2-carboxylic acid
    48791
    YUV
    CHEMBL412437
    ZINC000006857614    		 46 C27 H42 O3 InChI=1S/C27H42O3/c1-16-7
    -12-27(29-15-16)17(2)24-2
    3(30-27)14-22-20-6-5-18-1
    3-19(28)8-10-25(18,3)21(2
    0)9-11-26(22,24)4/h5,16-1
    7,19-24,28H,6-15H2,1-4H3/
    t16-,17+,19+,20-,21+,22+,
    23+,24+,25+,26+,27-/m1/s1;
    WQLVFSAGQJTQCK-VKROHFNGSA-N    		 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)O)C)C)C)OC1; C[C@@H]1CC[C@@]2(OC1)O[
    C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]
    6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C; CC1C
    2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CC
    C(C)CO2; C[C@@H]1CC[C@@]2([C@H]([C@H]3[C
    @@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=
    C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1; C[CH]1
    CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](O
    )CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C    		 (25R)-14beta,17beta-spirost-5-en-3beta-ol
    48792
    YUX
    CHEMBL5222112    		 2 C21 H33 N3 O InChI=1S/C21H33N3O/c1-2-3
    -4-5-6-7-8-9-11-18-13-15-
    19(16-14-18)21-23-20(25-2
    4-21)12-10-17-22/h13-16H,
    2-12,17,22H2,1H3;
    VLTITRMWGPJCFJ-UHFFFAOYSA-N    		 CCCCCCCCCCc1ccc(cc1)c2nc(on2)CCCN; CCCCC
    CCCCCc1ccc(cc1)c1nc(CCCN)on1; CCCCCCCCCC
    c1ccc(cc1)c2noc(CCCN)n2    		 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
    48793
    YUY    		 88 C44 H72 O15 InChI=1S/C44H72O15/c1-22-
    7-13-44(55-20-22)23(2)33-
    30(59-44)16-29-27-6-5-25-
    15-26(8-11-42(25,3)28(27)
    9-12-43(29,33)4)53-14-10-
    24(17-45)21-54-40-38(52)3
    6(50)39(32(19-47)57-40)58
    -41-37(51)35(49)34(48)31(
    18-46)56-41/h5,22-24,26-4
    1,45-52H,6-21H2,1-4H3/t22
    -,23+,24-,26+,27-,28+,29+
    ,30+,31-,32-,33+,34-,35+,
    36-,37-,38-,39-,40-,41-,4
    2+,43+,44-/m1/s1;
    DNENJNRTLMHVQJ-YVPDUETGSA-N    		 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)OCCC(CO)COC7C(C(C(C(O7)CO)OC8C(C(C(C
    (O8)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1CC[C
    @@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H
    ](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]
    2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H]
    (O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]
    8O)[C@H](O)[C@H]7O; C[C@@H]1CC[C@@]2([C@
    H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H
    ]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC[C@H]
    (CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7
    )CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8
    )CO)O)O)O)O)O)C)C)C)OC1; OC1C(O)C(O)C(CO
    )OC1OC1C(O)C(O)C(OC1CO)OCC(CO)CCOC1CC2=C
    CC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C
    2(C)CC1; C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[C
    H]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH
    ]3[CH]2C)OCC[CH](CO)CO[CH]7O[CH](CO)[CH]
    (O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH
    ](O)[CH]7O    		 (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    48794
    YUZ    		 1 C25 H27 F N4 O4 S InChI=1S/C25H27FN4O4S/c1-
    15(18-12-28-30(13-18)10-4
    -9-27)19-5-3-6-20-22(24(2
    5(31)32)29-23(19)20)16-7-
    8-17(21(26)11-16)14-35(2,
    33)34/h3,5-8,11-13,15,29H
    ,4,9-10,14,27H2,1-2H3,(H,
    31,32)/t15-/m1/s1;
    YERTVEMSYIMXQP-OAHLLOKOSA-N    		 C[C@H](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)
    =O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1cc
    cc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(
    =O)O)c4cnn(c4)CCCN; C[C@@H](c1cccc2c1[nH
    ]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4c
    nn(c4)CCCN; C[CH](c1cnn(CCCN)c1)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4    		 7-[(1~{S})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    48795
    YV1
    CHEMBL6043408    		 1 C23 H23 Cl2 N5 O3 InChI=1S/C23H23Cl2N5O3/c2
    4-18-7-14(8-19(25)10-18)1
    3-33-23(32)29-5-3-16-11-3
    0(12-17(16)4-6-29)22(31)1
    5-1-2-20-21(9-15)27-28-26
    -20/h1-2,7-10,16-17H,3-6,
    11-13H2,(H,26,27,28);
    ZNRUXBLWISFAAT-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC
    2)C(=O)c4ccc5[nH]nnc5c4)c1; Clc1cc(Cl)cc
    (COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c
    4ccc5[nH]nnc5c4)c1; Clc1cc(cc(Cl)c1)COC(
    =O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
    ; c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3
    )C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2; c1cc2c
    (cc1C(=O)N3CC4CCN(CCC4C3)C(=O)OCc5cc(cc(
    c5)Cl)Cl)nn[nH]2    		 (3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    48796
    YV2    		 4 C57 H76 N8 O7 InChI=1S/C57H76N8O7/c1-12
    -63-46-21-20-40-32-42(46)
    43(50(63)41-18-14-26-58-4
    8(41)37(4)71-11)33-55(5,6
    )35-72-53(69)44-19-15-27-
    65(60-44)52(68)45(31-38-1
    6-13-17-39(40)30-38)59-51
    (67)49(36(2)3)64-29-25-57
    (54(64)70)24-28-62(34-57)
    47(66)22-23-56(7,8)61(9)1
    0/h13-14,16-18,20-23,26,3
    0,32,36-37,44-45,49,60H,1
    2,15,19,24-25,27-29,31,33
    -35H2,1-11H3,(H,59,67)/b2
    3-22+/t37-,44-,45-,49-,57
    -/m0/s1;
    UACOSZLRWXNXST-XDTKWSOLSA-N    		 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(
    COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc
    3c6)NC(=O)[C@H](C(C)C)N7CC[C@@]8(C7=O)CC
    N(C8)C(=O)/C=C/C(C)(C)N(C)C)(C)C; CCn1c2
    ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](
    N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C
    )C)N6CC[C@]7(CCN(C7)C(=O)\C=C\C(C)(C)N(C
    )C)C6=O)c1c8cccnc8[C@H](C)OC; CN(C)C(C)(
    C)/C=C/C(=O)N1CCC2(C1)CCN(C2=O)C(C(C)C)C
    (=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)C
    OC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)
    OC; CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(
    COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O
    )C(C(C)C)N7CCC8(C7=O)CCN(C8)C(=O)C=CC(C)
    (C)N(C)C)(C)C; CCn1c2ccc3cc2c(CC(C)(C)CO
    C(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5
    )NC(=O)[CH](C(C)C)N6CC[C]7(CCN(C7)C(=O)C
    =CC(C)(C)N(C)C)C6=O)c1c8cccnc8[CH](C)OC    		 (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name)
    48797
    YV3    		 1 C26 H29 F N4 O6 S InChI=1S/C26H29FN4O6S/c1-
    15(31-21(32)13-30(26(31)3
    5)11-4-3-10-28)18-6-5-7-1
    9-22(24(25(33)34)29-23(18
    )19)16-8-9-17(20(27)12-16
    )14-38(2,36)37/h5-9,12,15
    ,29H,3-4,10-11,13-14,28H2
    ,1-2H3,(H,33,34)/t15-/m0/
    s1;
    CWLGVBVAKRPHNS-HNNXBMFYSA-N    		 C[CH](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    [C@H](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    C(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=
    O)C)C(=O)O)N4C(=O)CN(C4=O)CCCCN; C[C@@H]
    (c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O
    )C)C(=O)O)N4C(=O)CN(C4=O)CCCCN    		 7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    48798
    YV4
    CHEMBL288076
    ZINC000019737052    		 1 C4 H8 N2 O InChI=1S/C4H8N2O/c5-3-1-2
    -6-4(3)7/h3H,1-2,5H2,(H,6
    ,7)/t3-/m0/s1;
    YNDAMDVOGKACTP-VKHMYHEASA-N    		 C1CNC(=O)[C@H]1N; O=C1NCCC1N; C1CNC(=O)C
    1N; N[CH]1CCNC1=O; N[C@H]1CCNC1=O    		 (3S)-3-aminopyrrolidin-2-one
    48799
    YV6    		 2 C24 H36 N4 O6 S InChI=1S/C24H36N4O6S/c1-1
    5(2)21(26-20(30)10-6-12-3
    5)22(31)25-19(14-16-7-4-8
    -17(29)13-16)23(32)28-11-
    5-9-18(27-28)24(33)34-3/h
    4,7-8,13,15,18-19,21,27,2
    9,35H,5-6,9-12,14H2,1-3H3
    ,(H,25,31)(H,26,30)/t18-,
    19-,21-/m0/s1;
    VHGYJBMAJUGDAM-ZJOUEHCJSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(
    =O)N2CCC[C@H](N2)C(=O)OC)NC(=O)CCCS; COC
    (=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)
    c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C; COC(=O
    )[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(
    =O)[CH](NC(=O)CCCS)C(C)C; O=C(N1CCCC(N1)
    C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCC
    S)C(C)C; CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=
    O)N2CCCC(N2)C(=O)OC)NC(=O)CCCS    		 methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
    48800
    YV7    		 2 C29 H37 F N4 O5 InChI=1S/C29H37FN4O5/c1-2
    -39-26(35)13-12-23(18-21-
    14-15-32-27(21)36)33-29(3
    8)25(17-20-8-10-22(30)11-
    9-20)34-28(37)24(31)16-19
    -6-4-3-5-7-19/h3-11,21,23
    -25H,2,12-18,31H2,1H3,(H,
    32,36)(H,33,38)(H,34,37)/
    t21-,23+,24+,25-/m0/s1;
    OAHGUBRTPCCHJJ-QVQNZMNRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccccc3
    ; Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O
    )NC(CC1CCNC1=O)CCC(=O)OCC; CCOC(=O)CCC(C
    C1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)C(C
    c3ccccc3)N; CCOC(=O)CC[CH](C[CH]1CCNC1=O
    )NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)[CH](N)Cc
    3ccccc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O
    )NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](C
    c3ccccc3)N    		 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).