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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    43601
    XZ7
    CHEMBL4650322
    DB16700    		 2 C23 H22 Cl2 F3 N O3 InChI=1S/C23H22Cl2F3NO3/c
    1-12(23(26,27)28)21(14-4-
    7-16(24)8-5-14)22(32)29-1
    9-10-15(6-9-18(19)25)17(1
    1-20(30)31)13-2-3-13/h4-1
    0,12-13,17,21H,2-3,11H2,1
    H3,(H,29,32)(H,30,31)/t12
    -,17+,21+/m1/s1;
    NCRMKIWHFXSBGZ-CNBXIYLPSA-N    		 CC(C(c1ccc(cc1)Cl)C(=O)Nc2cc(ccc2Cl)C(CC
    (=O)O)C3CC3)C(F)(F)F; C[C@H]([C@@H](c1cc
    c(cc1)Cl)C(=O)Nc2cc(ccc2Cl)[C@@H](CC(=O)
    O)C3CC3)C(F)(F)F; C[C@H]([C@H](C(=O)Nc1c
    c(ccc1Cl)[C@@H](CC(O)=O)C2CC2)c3ccc(Cl)c
    c3)C(F)(F)F; C[CH]([CH](C(=O)Nc1cc(ccc1C
    l)[CH](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(F)(F
    )F; c2(c(Cl)ccc(C(CC(=O)O)C1CC1)c2)NC(C(
    c3ccc(Cl)cc3)C(C(F)(F)F)C)=O    		 Runcaciguat;
    (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid
    43602
    XZ8
    CHEMBL3810303
    ZINC000018125982    		 2 C14 H13 N3 O2 InChI=1S/C14H13N3O2/c1-8-
    13(14(19)16-15-8)11-7-17(
    9(2)18)12-6-4-3-5-10(11)1
    2/h3-7H,1-2H3,(H2,15,16,1
    9);
    HCHHWOYUIPSLJH-UHFFFAOYSA-N    		 CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C; O=
    C(n2cc(C=1C(=O)NNC=1C)c3ccccc23)C; CC(=O
    )n1cc(c2ccccc12)C3=C(C)NNC3=O    		 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
    43603
    XZ9    		 1 C25 H24 N8 O3 InChI=1S/C25H24N8O3/c26-2
    3-21-22(16-3-4-19-18(10-1
    6)30-25(27)36-19)31-33(24
    (21)29-13-28-23)11-14-1-2
    -17-12-32(20(35)6-8-34)7-
    5-15(17)9-14/h1-4,9-10,13
    ,34H,5-8,11-12H2,(H2,27,3
    0)(H2,26,28,29);
    XZVYCZDBNLILPS-UHFFFAOYSA-N    		 c1cc2c(cc1Cn3c4c(c(n3)c5ccc6c(c5)nc(o6)N
    )c(ncn4)N)CCN(C2)C(=O)CCO; Nc1oc2ccc(cc2
    n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc
    (N)c36; OCCC(=O)N1Cc2ccc(cc2CC1)Cn1nc(c2
    cc3nc(N)oc3cc2)c2c(N)ncnc21    		 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one
    43604
    XZA    		 0 C H4 N2 O2 InChI=1S/CH4N2O2/c2-3-1(4
    )5/h3H,2H2,(H,4,5);
    OWIUPIRUAQMTTK-UHFFFAOYSA-N    		 C(=O)(NN)O; NNC(O)=O diazanecarboxylic acid
    43605
    XZB
    CHEMBL3770949
    ZINC000231374627    		 1 C21 H20 F3 N3 O3 S2 InChI=1S/C21H20F3N3O3S2/c
    1-27-11-16(12-3-2-4-13(9-
    12)21(22,23)24)18-15(20(2
    7)28)10-17(31-18)19(25)26
    -14-5-7-32(29,30)8-6-14/h
    2-4,9-11,14H,5-8H2,1H3,(H
    2,25,26);
    UCISVEKCUIGBJX-UHFFFAOYSA-N    		 CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C
    (N)=NC4CC[S](=O)(=O)CC4; CN1C=C(c2c(cc(s
    2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)
    C(F)(F)F; CN1C=C(c2c(cc(s2)/C(=N/C3CCS(=
    O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F    		 N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide
    43606
    XZC    		 1 C23 H23 B N O5 InChI=1S/C23H23BNO5/c1-29
    -21-10-4-7-18(14-21)17-6-
    3-9-20(13-17)25-22(26)12-
    11-16-5-2-8-19-15-30-24(2
    7,28)23(16)19/h2-10,13-14
    ,27-28H,11-12,15H2,1H3,(H
    ,25,26)/q-1;
    LRDSFIWPZRLGRJ-UHFFFAOYSA-N    		 COc1cccc(c1)c2cccc(NC(=O)CCc3cccc4CO[B-]
    (O)(O)c34)c2; [B-]1(c2c(cccc2CCC(=O)Nc3c
    ccc(c3)c4cccc(c4)OC)CO1)(O)O    		 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(3-methoxyphenyl)phenyl]propanamide
    43607
    XZD
    CHEMBL3970353    		 3 C46 H53 Cl N7 O11 P S InChI=1S/C46H53ClN7O11PS/
    c1-46(2)15-11-34(40(26-46
    )32-3-5-35(47)6-4-32)28-5
    1-17-19-52(20-18-51)36-7-
    9-39(43(24-36)65-37-23-33
    -12-16-48-44(33)53(29-37)
    30-64-66(58,59)60)45(55)5
    0-67(61,62)38-8-10-41(42(
    25-38)54(56)57)49-27-31-1
    3-21-63-22-14-31/h3-10,12
    ,16,23-25,29,31,49H,11,13
    -15,17-22,26-28,30H2,1-2H
    3,(H,50,55)(H2,58,59,60);
    CLQLTQZFOGFNCT-UHFFFAOYSA-N    		 CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4
    ccc(c(c4)Oc5cc-6ccnc6n(c5)COP(=O)(O)O)C(
    =O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC
    8CCOCC8)C; Clc1ccc(cc1)C=1CC(C)(C)CCC=1C
    N1CCN(CC1)c1ccc(c(OC=2C=C3C=CN=C3N(COP(=
    O)(O)O)C=2)c1)C(=O)NS(=O)(=O)c1ccc(NCC2C
    COCC2)c(c1)[N+]([O-])=O; CC1(C)CCC(=C(C1
    )c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S]
    (=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])
    =O)c(Oc7cn(CO[P](O)(O)=O)c8nccc8c7)c4    		 Phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester
    43608
    XZE    		 2 C15 H10 N2 O InChI=1S/C15H10N2O/c18-15
    (13-7-3-4-10-16-13)14-9-8
    -11-5-1-2-6-12(11)17-14/h
    1-10H;
    NCTFUSHEDTZFOU-UHFFFAOYSA-N    		 O=C(c1ccccn1)c2ccc3ccccc3n2; O=C(c1ccc2c
    cccc2n1)c1ccccn1; c1ccc2c(c1)ccc(n2)C(=O
    )c3ccccn3    		 (pyridin-2-yl)(quinolin-2-yl)methanone
    43609
    XZF
    ZINC000001530906    		 10 C11 H13 Cl F3 N3 O4 S3 InChI=1S/C11H13ClF3N3O4S3
    /c1-18-10(4-23-5-11(13,14
    )15)17-7-2-6(12)8(24(16,1
    9)20)3-9(7)25(18,21)22/h2
    -3,10,17H,4-5H2,1H3,(H2,1
    6,19,20)/t10-/m0/s1;
    CYLWJCABXYDINA-JTQLQIEISA-N    		 CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1
    (=O)=O)[S](N)(=O)=O; CN1C(Nc2cc(c(cc2S1(
    =O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F; NS(=O)(
    =O)c1cc2c(NC(CSCC(F)(F)F)N(C)S2(=O)=O)cc
    1Cl; CN1[C@H](Nc2cc(c(cc2S1(=O)=O)S(=O)(
    =O)N)Cl)CSCC(F)(F)F; CN1[CH](CSCC(F)(F)F
    )Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O    		 Polythiazide;
    (3S)-6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide
    43610
    XZG    		 1 C31 H34 N6 O5 InChI=1S/C31H34N6O5/c1-3-
    36-28-27(29(38)33-31(36)4
    0)25(22-8-4-19(2)5-9-22)2
    6-24(32-28)18-35(30(26)39
    )17-21-12-14-34(15-13-21)
    16-20-6-10-23(11-7-20)37(
    41)42/h4-11,21,25,32H,3,1
    2-18H2,1-2H3,(H,33,38,40)
    /t25-/m1/s1;
    NSZRAHFWJGEQDI-RUZDIDTESA-N    		 CCN1C2=C([C@@H](C3=C(N2)CN(C3=O)CC4CCN(C
    C4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C
    (=O)NC1=O; CCN1C(=O)NC(=O)C2=C1NC3=C([CH
    ]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(c
    c6)[N+]([O-])=O)C3; C1CN(CCC1CN5CC4=C(C(
    c2ccc(cc2)C)C3=C(N(CC)C(NC3=O)=O)N4)C5=O
    )Cc6ccc([N+](=O)[O-])cc6; CCN1C2=C(C(C3=
    C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](
    =O)[O-])c6ccc(cc6)C)C(=O)NC1=O; CCN1C(=O
    )NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O
    )N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3    		 (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
    43611
    XZH    		 1 C24 H27 F N6 O6 S2 InChI=1S/C24H27FN6O6S2/c1
    -14(31-12-17(29-30-31)11-
    27-39(36,37)9-8-26)18-4-3
    -5-19-21(23(24(32)33)28-2
    2(18)19)15-6-7-16(20(25)1
    0-15)13-38(2,34)35/h3-7,1
    0,12,14,27-28H,8-9,11,13,
    26H2,1-2H3,(H,32,33)/t14-
    /m0/s1;
    JPBKRKYANVCYER-AWEZNQCLSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN
    ; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O
    )(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN; C
    [CH](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2
    [nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c
    4; C[C@H](n1cc(CN[S](=O)(=O)CCN)nn1)c2cc
    cc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)
    c(F)c4    		 7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43612
    XZI    		 2 C14 H15 N O2 InChI=1S/C14H15NO2/c1-15(
    2)14(16)10-17-13-8-7-11-5
    -3-4-6-12(11)9-13/h3-9H,1
    0H2,1-2H3;
    MXRFIADLBOWKIR-UHFFFAOYSA-N    		 CN(C)C(=O)COc1ccc2ccccc2c1 N,N-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide
    43613
    XZJ
    ZINC000001659272    		 2 C22 H38 O5 InChI=1S/C22H38O5/c1-15(2
    )10-17(11-16(3)4)8-9-18-1
    2-22(13-23,27-19(18)24)14
    -26-20(25)21(5,6)7/h9,15-
    17,23H,8,10-14H2,1-7H3/b1
    8-9+/t22-/m1/s1;
    XKEOGEXDEKIDNA-XROMRFNBSA-N    		 CC(C)CC(CC=C1CC(OC1=O)(CO)COC(=O)C(C)(C)
    C)CC(C)C; CC(C)CC(CC(C)C)C[C@H]=C1C(=O)O
    C(C1)(CO)COC(C(C)(C)C)=O; CC(C)CC(C/C=C/
    1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)
    C; CC(C)CC(C/C=C/1\C[C@@](OC1=O)(CO)COC(
    =O)C(C)(C)C)CC(C)C; CC(C)CC(CC=C1C[C](CO
    )(COC(=O)C(C)(C)C)OC1=O)CC(C)C    		 {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate;
    AJH-836
    43614
    XZK    		 3 C14 H10 Cl N3 O4 InChI=1S/C14H10ClN3O4/c15
    -12-6-5-10(18(21)22)7-11(
    12)14(20)17-9-3-1-8(2-4-9
    )13(16)19/h1-7H,(H2,16,19
    )(H,17,20);
    KKGNLIYEFKWUEM-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([
    O-])=O; c1cc(ccc1C(=O)N)NC(=O)c2cc(ccc2C
    l)[N+](=O)[O-]; NC(=O)c1ccc(NC(=O)c2cc(c
    cc2Cl)[N+]([O-])=O)cc1    		 N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
    43615
    XZL    		 1 C26 H25 F N2 O5 S InChI=1S/C26H25FN2O5S/c1-
    15(34-19-10-6-16(13-28)7-
    11-19)20-4-3-5-21-23(25(2
    6(30)31)29-24(20)21)17-8-
    9-18(22(27)12-17)14-35(2,
    32)33/h3-12,15,29H,13-14,
    28H2,1-2H3,(H,30,31)/t15-
    /m0/s1;
    IPGZSJQIGXYHKU-HNNXBMFYSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)Oc4ccc(cc4)CN; C[CH](Oc1ccc(
    CN)cc1)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)Oc4c
    cc(cc4)CN; C[C@H](Oc1ccc(CN)cc1)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4    		 7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43616
    XZM
    CHEMBL3699067
    ZINC000169709945    		 2 C42 H40 F3 N7 O7 S5 InChI=1S/C42H40F3N7O7S5/c
    43-42(44,45)63(55,56)37-2
    3-30(13-14-34(37)46-28(16
    -17-51-19-21-59-22-20-51)
    25-60-29-8-2-1-3-9-29)64(
    57,58)50-39(54)35-26-61-4
    1(48-35)52-18-15-27-7-6-1
    0-31(32(27)24-52)38(53)49
    -40-47-33-11-4-5-12-36(33
    )62-40/h1-14,23,26,28,46H
    ,15-22,24-25H2,(H,50,54)(
    H,47,49,53)/t28-/m1/s1;
    GSXZYBFDAFXVFZ-MUUNZHRXSA-N    		 FC(F)(F)[S](=O)(=O)c1cc(ccc1N[CH](CCN2CC
    OCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n
    4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5; F
    C(F)(F)[S](=O)(=O)c1cc(ccc1N[C@H](CCN2CC
    OCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n
    4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5; N
    1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8
    scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC
    (CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8; c1c
    cc(cc1)SC[C@@H](CCN2CCOCC2)Nc3ccc(cc3S(=
    O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N
    5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7; c1cc
    c(cc1)SCC(CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)
    C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6c
    ccc(c6C5)C(=O)Nc7nc8ccccc8s7    		 N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
    43617
    XZN
    CHEMBL4067978
    ZINC000098209625    		 3 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c1
    -32-6-8-33(9-7-32)5-4-10-
    36-24-14-22-19(13-23(24)3
    4-2)25(17(15-29)16-30-22)
    31-18-11-20(27)26(35-3)21
    (28)12-18/h11-14,16H,4-10
    H2,1-3H3,(H,30,31);
    YCLIWTLPTXAGPQ-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)
    Nc4cc(c(c(c4)Cl)OC)Cl; COc1cc2c(cc1OCCCN
    3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)
    c4; Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OC
    CCN2CCN(CC2)C)c(OC)cc34    		 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE;
    BOSUTINIB ISOFORM 1
    43618
    XZO    		 1 C10 H7 Cl2 N O2 InChI=1S/C10H7Cl2NO2/c11-
    6-3-7(12)5-8(4-6)13-9(14)
    1-2-10(13)15/h3-5H,1-2H2;
    CFZLNRGUBAVQNO-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(c1)N1C(=O)CCC1=O; c1c(cc(cc
    1Cl)Cl)N2C(=O)CCC2=O; Clc1cc(Cl)cc(c1)N2
    C(=O)CCC2=O    		 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
    43619
    XZP
    ZINC000001558054    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c7-5-3-
    1-2-4(5)6(8)9/h4-5H,1-3,7
    H2,(H,8,9)/t4-,5-/m1/s1;
    JWYOAMOZLZXDER-RFZPGFLSSA-N    		 N[C@@H]1CCC[C@H]1C(O)=O; N[CH]1CCC[CH]1C
    (O)=O; O=C(C1CCCC1N)O; C1CC(C(C1)N)C(=O)
    O; C1C[C@H]([C@@H](C1)N)C(=O)O    		 (1R,2R)-2-aminocyclopentane-1-carboxylic acid
    43620
    XZQ    		 2 C43 H48 N10 O17 P2 InChI=1S/C43H48N10O17P2/c
    1-20-11-26-27(12-21(20)2)
    53-31(56)14-25(22-7-6-8-2
    3(13-22)38(60)48-24-9-4-3
    -5-10-24)43(53)40(49-42(6
    2)50-41(43)61)51(26)15-28
    (54)33(57)29(55)16-67-71(
    63,64)70-72(65,66)68-17-3
    0-34(58)35(59)39(69-30)52
    -19-47-32-36(44)45-18-46-
    37(32)52/h3-13,18-19,25,2
    8-31,33-35,39,54-59H,14-1
    7H2,1-2H3,(H,48,60)(H,63,
    64)(H,65,66)(H2,44,45,46)
    (H,50,61,62)/t25-,28+,29-
    ,30-,31-,33+,34-,35-,39-,
    43+/m1/s1;
    UUPSWUMMRQTZIA-QZCXPCBOSA-N    		 O=C(Nc1ccccc1)c1cccc(c1)C1CC(O)N2c3cc(C)
    c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O
    )OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=
    O)NC(=O)C123; Cc1cc2c(cc1C)N3[C@@H](C[C@
    @H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H
    ]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@
    H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)
    O)O)c8cccc(c8)C(=O)Nc9ccccc9)O; Cc1cc2N(
    C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O
    )(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(
    N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](
    O)N7c2cc1C)c8cccc(c8)C(=O)Nc9ccccc9; Cc1
    cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(
    C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cn
    c7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)Nc9c
    cccc9)O; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](
    O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H](
    [C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(
    =O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)
    c8cccc(c8)C(=O)Nc9ccccc9    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-[3-(phenylcarbamoyl)phenyl]-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
    43621
    XZR    		 1 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-14-18-8-6-17(13-29
    )7-9-18)21-4-3-5-22-24(26
    (27(31)32)30-25(21)22)19-
    10-11-20(23(28)12-19)15-3
    6(2,33)34/h3-12,16,30H,13
    -15,29H2,1-2H3,(H,31,32)/
    t16-/m1/s1;
    JCXDRPGSXCBCFR-MRXNPFEDSA-N    		 C[C@@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(
    O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; CC(c
    1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)
    C)C(=O)O)OCc4ccc(cc4)CN; C[CH](OCc1ccc(C
    N)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S]
    (C)(=O)=O)c(Cl)c4; C[C@H](c1cccc2c1[nH]c
    (c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OCc4
    ccc(cc4)CN    		 7-[(1~{R})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43622
    XZS
    CHEMBL4744236    		 2 C27 H33 F3 N6 O2 S InChI=1S/C27H33F3N6O2S/c1
    -16-15-31-26(33-19-12-21(
    29)24(22(30)13-19)17-8-10
    -36(5)11-9-17)34-25(16)32
    -18-6-7-20(28)23(14-18)35
    -39(37,38)27(2,3)4/h6-7,1
    2-15,17,35H,8-11H2,1-5H3,
    (H2,31,32,33,34);
    YJTYYXRVQGLUFN-UHFFFAOYSA-N    		 c2c(cc(c(C1CCN(CC1)C)c2F)F)Nc3nc(c(C)cn3
    )Nc4ccc(F)c(NS(C(C)(C)C)(=O)=O)c4; Cc1cn
    c(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc
    3cc(c(c(c3)F)C4CCN(CC4)C)F; CN1CCC(CC1)c
    2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=
    O)C(C)(C)C)c4)n3)cc2F    		 N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
    43623
    XZT    		 1 C10 H7 F2 N O2 InChI=1S/C10H7F2NO2/c11-6
    -1-2-8(7(12)5-6)13-9(14)3
    -4-10(13)15/h1-2,5H,3-4H2;
    YZJWAYPUZVVMIA-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)N2C(=O)CCC2=O; Fc1cc(F)c(c
    c1)N1C(=O)CCC1=O; Fc1ccc(N2C(=O)CCC2=O)c
    (F)c1    		 1-(2,4-difluorophenyl)pyrrolidine-2,5-dione
    43624
    XZU    		 3 C20 H22 N2 O InChI=1S/C20H22N2O/c23-20
    (22-17-8-2-1-3-9-17)15-7-
    4-6-14(12-15)18-13-19(18)
    21-16-10-5-11-16/h1-4,6-9
    ,12,16,18-19,21H,5,10-11,
    13H2,(H,22,23)/t18-,19+/m
    1/s1;
    OGPXXRHRKMJPBF-MOPGFXCFSA-N    		 c1ccc(cc1)NC(=O)c2cccc(c2)C3CC3NC4CCC4;
    O=C(Nc1ccccc1)c2cccc(c2)[C@H]3C[C@@H]3NC
    4CCC4; c1ccc(cc1)NC(=O)c2cccc(c2)[C@H]3C
    [C@@H]3NC4CCC4; O=C(Nc1ccccc1)c2cccc(c2)
    [CH]3C[CH]3NC4CCC4; O=C(Nc1ccccc1)c1cccc
    (c1)C1CC1NC1CCC1    		 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide
    43625
    XZV    		 1 C14 H18 Cl N3 O3 InChI=1S/C14H18ClN3O3/c15
    -12-4-3-11(21-12)13(19)17
    -5-7-18(8-6-17)14(20)16-9
    -10-1-2-10/h3-4,10H,1-2,5
    -9H2,(H,16,20);
    CPSUTTLDJVOMOK-UHFFFAOYSA-N    		 N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCC3CC3)=O
    ; c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC3CC3)Cl
    ; Clc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3    		 4-(5-chlorofuran-2-carbonyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide
    43626
    XZW    		 4 C72 H91 F N8 O14 S InChI=1S/C72H91FN8O14S/c1
    -44-64(96-43-75-44)48-21-
    22-49(39-74-66(83)55-38-5
    2(82)41-81(55)68(85)65(71
    (2,3)4)76-70(87)72(73)29-
    30-72)58(35-48)93-33-15-3
    1-79-40-51(77-78-79)42-94
    -53-25-23-46(24-26-53)56(
    27-19-45-20-28-57(88-5)59
    (34-45)89-6)95-69(86)54-1
    8-13-14-32-80(54)67(84)62
    (47-16-11-10-12-17-47)50-
    36-60(90-7)63(92-9)61(37-
    50)91-8/h20-26,28,34-37,4
    0,43,47,52,54-56,62,65,82
    H,10-19,27,29-33,38-39,41
    -42H2,1-9H3,(H,74,83)(H,7
    6,87)/t52-,54+,55+,56-,62
    +,65-/m1/s1;
    FKTLFLSCPIJSAI-RXUWPDNZSA-N    		 COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O
    )[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5
    ccc(OCc6cn(CCCOc7cc(ccc7CNC(=O)[C@@H]8C[
    C@@H](O)CN8C(=O)[C@@H](NC(=O)C9(F)CC9)C(
    C)(C)C)c%10scnc%10C)nn6)cc5)cc1OC; COc1c
    cc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3C
    CCCC3)c4cc(OC)c(OC)c(OC)c4)c5ccc(OCc6cn(
    CCCOc7cc(ccc7CNC(=O)[CH]8C[CH](O)CN8C(=O
    )[CH](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%1
    0C)nn6)cc5)cc1OC; Cc1c(scn1)c2ccc(c(c2)O
    CCCn3cc(nn3)COc4ccc(cc4)C(CCc5ccc(c(c5)O
    C)OC)OC(=O)C6CCCCN6C(=O)C(c7cc(c(c(c7)OC
    )OC)OC)C8CCCCC8)CNC(=O)C9CC(CN9C(=O)C(C(
    C)(C)C)NC(=O)C1(CC1)F)O; Cc1c(scn1)c2ccc
    (c(c2)OCCCn3cc(nn3)COc4ccc(cc4)[C@@H](CC
    c5ccc(c(c5)OC)OC)OC(=O)[C@@H]6CCCCN6C(=O
    )[C@H](c7cc(c(c(c7)OC)OC)OC)C8CCCCC8)CNC
    (=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C
    )NC(=O)C1(CC1)F)O    		 [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[4-[[1-[3-[2-[[[(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propyl]-1,2,3-triazol-4-yl]methoxy]phenyl]propyl] (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    43627
    XZX    		 2 C9 H9 Cl2 N O2 InChI=1S/C9H9Cl2NO2/c1-5(
    13)9(14)12-8-3-6(10)2-7(1
    1)4-8/h2-5,13H,1H3,(H,12,
    14)/t5-/m0/s1;
    ZJXPSNBSBSJSOE-YFKPBYRVSA-N    		 C[C@@H](C(=O)Nc1cc(cc(c1)Cl)Cl)O; C[C@H]
    (O)C(=O)Nc1cc(Cl)cc(Cl)c1; Clc1cc(NC(=O)
    C(C)O)cc(Cl)c1; C[CH](O)C(=O)Nc1cc(Cl)cc
    (Cl)c1; CC(C(=O)Nc1cc(cc(c1)Cl)Cl)O    		 (2S)-N-(3,5-dichlorophenyl)-2-hydroxypropanamide
    43628
    XZY    		 1 C12 H13 Cl F3 N3 O3 InChI=1S/C12H13ClF3N3O3/c
    13-9-2-1-8(22-9)10(20)18-
    3-5-19(6-4-18)11(21)17-7-
    12(14,15)16/h1-2H,3-7H2,(
    H,17,21);
    YBLRUYIQMNBZAS-UHFFFAOYSA-N    		 c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F)C
    l; N(CC(F)(F)F)C(N2CCN(C(=O)c1ccc(Cl)o1)
    CC2)=O; FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2
    oc(Cl)cc2    		 4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    43629
    XZZ
    CHEMBL2205240
    ZINC000000057901    		 2 C10 H7 Cl O3 InChI=1S/C10H7ClO3/c1-5-2
    -10(13)14-9-4-8(12)7(11)3
    -6(5)9/h2-4,12H,1H3;
    JTXAGHXRIBLWES-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1cc(c(c2)O)Cl; CC1=CC(=O)O
    c2cc(O)c(Cl)cc12; Clc2c(O)cc1OC(=O)C=C(c
    1c2)C    		 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
    43630
    Y
    ZINC000058655596    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    7-12(11-4-2-1-3-5-11)22-1
    7-16-18(20-9-19-17)23(10-
    21-16)15-6-13(25)14(30-15
    )8-29-31(26,27)28/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,22)(H2,26,27,28)/t1
    2-,13+,14-,15-/m1/s1;
    GPBCZRLFTIFYIP-LXTVHRRPSA-N    		 OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3)c4ccccc4; OC[C@@H](Nc1
    ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O3)c4ccccc4; c1ccc(cc1)C(CO)Nc2
    c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O;
    O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC(c3cccc
    c3)CO)CC4O; c1ccc(cc1)[C@@H](CO)Nc2c3c(n
    cn2)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)
    (O)O)O    		 2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
    43631
    Y00
    ZINC000000003911    		 7 C18 H23 N O3 InChI=1S/C18H23NO3/c1-13(
    2-3-14-4-7-16(20)8-5-14)1
    9-11-10-15-6-9-17(21)18(2
    2)12-15/h4-9,12-13,19-22H
    ,2-3,10-11H2,1H3/t13-/m1/
    s1;
    JRWZLRBJNMZMFE-CYBMUJFWSA-N    		 C[CH](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2; C
    C(CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O; C[C@H
    ](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2; C[C@H
    ](CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O    		 DOBUTAMINE
    43632
    Y01
    ZINC000058638837    		 1825 C31 H50 O4 InChI=1S/C31H50O4/c1-20(2
    )7-6-8-21(3)25-11-12-26-2
    4-10-9-22-19-23(35-29(34)
    14-13-28(32)33)15-17-30(2
    2,4)27(24)16-18-31(25,26)
    5/h9,20-21,23-27H,6-8,10-
    19H2,1-5H3,(H,32,33)/t21-
    ,23+,24+,25-,26+,27+,30+,
    31-/m1/s1;
    WLNARFZDISHUGS-MIXBDBMTSA-N    		 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC
    =C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=
    O)CCC(O)=O; CC(C)CCCC(C)C1CCC2C1(CCC3C2C
    C=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C; CC(C)C
    CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]
    3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC
    (=O)O)C)C; CC(C)CCC[CH](C)[CH]1CC[CH]2[C
    H]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(
    =O)CCC(O)=O    		 CHOLESTEROL HEMISUCCINATE
    43633
    Y02
    CHEMBL1738931
    ZINC000066165977    		 1 C23 H37 N O6 InChI=1S/C23H37NO6/c1-14-
    12-15(2)20(16(3)13-14)30-
    11-10-24-22(28)21(29-7)19
    (27)18(26)17(25)8-9-23(4,
    5)6/h8-9,12-13,17-19,21,2
    5-27H,10-11H2,1-7H3,(H,24
    ,28)/b9-8+/t17-,18+,19-,2
    1-/m1/s1;
    UMRMEUOEFMNZRM-SWQIVCBNSA-N    		 Cc1cc(c(c(c1)C)OCCNC(=O)C(C(C(C(C=CC(C)(
    C)C)O)O)O)OC)C; Cc1cc(c(c(c1)C)OCCNC(=O)
    [C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C
    )O)O)O)OC)C; CO[C@H]([C@H](O)[C@@H](O)[C
    @H](O)\C=C\C(C)(C)C)C(=O)NCCOc1c(C)cc(C)
    cc1C; CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C
    )(C)C)C(=O)NCCOc1c(C)cc(C)cc1C; O=C(NCCO
    c1c(cc(cc1C)C)C)C(OC)C(O)C(O)C(O)/C=C/C(
    C)(C)C    		 (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
    43634
    Y03
    ZINC000009420372    		 1 C14 H12 Cl2 N O5 P InChI=1S/C14H12Cl2NO5P/c1
    5-9-5-10(16)7-11(6-9)17-1
    4(18)8-22-12-3-1-2-4-13(1
    2)23(19,20)21/h1-7H,8H2,(
    H,17,18)(H2,19,20,21);
    CPVQZZLNMCVTEO-UHFFFAOYSA-N    		 Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)cc(Cl)c
    2; O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(Cl)cc
    (Cl)c2; c1ccc(c(c1)OCC(=O)Nc2cc(cc(c2)Cl
    )Cl)P(=O)(O)O    		 (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    43635
    Y04
    ZINC000009420424    		 1 C14 H13 Cl N O5 P InChI=1S/C14H13ClNO5P/c15
    -10-5-1-2-6-11(10)16-14(1
    7)9-21-12-7-3-4-8-13(12)2
    2(18,19)20/h1-8H,9H2,(H,1
    6,17)(H2,18,19,20);
    JDDBBUHKLPKHEI-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2Cl; c
    1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)Cl;
    Clc2ccccc2NC(=O)COc1ccccc1P(=O)(O)O    		 (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    43636
    Y05    		 4 C41 H38 Cl F6 N9 O5 S InChI=1S/C41H38ClF6N9O5S/
    c1-18-15-55(16-19(2)62-18
    )23-5-6-24-28(13-23)50-39
    (57(40(24)59)30-8-7-27(42
    )33-35(30)54(3)52-38(33)5
    3-63(4,60)61)29(11-20-9-2
    1(43)12-22(44)10-20)49-31
    (58)17-56-36-32(34(51-56)
    37(45)46)25-14-26(25)41(3
    6,47)48/h5-10,12-13,18-19
    ,25-26,29,37H,11,14-17H2,
    1-4H3,(H,49,58)(H,52,53)/
    t18-,19+,25-,26+,29-/m0/s
    1;
    LOVFOWXSYBFKHA-POMDDMCKSA-N    		 CC1CN(CC(O1)C)c2ccc3c(c2)N=C(N(C3=O)c4cc
    c(c5c4n(nc5NS(=O)(=O)C)C)Cl)C(Cc6cc(cc(c
    6)F)F)NC(=O)Cn7c8c(c(n7)C(F)F)C9CC9C8(F)
    F; C[C@H]1CN(C[C@@H](C)O1)c2ccc3C(=O)N(C
    (=Nc3c2)[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn5n
    c(C(F)F)c6[C@H]7C[C@H]7C(F)(F)c56)c8ccc(
    Cl)c9c(N[S](C)(=O)=O)nn(C)c89; C[CH]1CN(
    C[CH](C)O1)c2ccc3C(=O)N(C(=Nc3c2)[CH](Cc
    4cc(F)cc(F)c4)NC(=O)Cn5nc(C(F)F)c6[CH]7C
    [CH]7C(F)(F)c56)c8ccc(Cl)c9c(N[S](C)(=O)
    =O)nn(C)c89; CC1CN(CC(C)O1)c1cc2N=C(C(Cc
    3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)
    (F)C3CC34)N(c3ccc(Cl)c4c(NS(C)(=O)=O)nn(
    C)c43)C(=O)c2cc1; C[C@@H]1CN(C[C@@H](O1)
    C)c2ccc3c(c2)N=C(N(C3=O)c4ccc(c5c4n(nc5N
    S(=O)(=O)C)C)Cl)[C@H](Cc6cc(cc(c6)F)F)NC
    (=O)Cn7c8c(c(n7)C(F)F)[C@H]9C[C@H]9C8(F)
    F    		 N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
    43637
    Y06
    ZINC000009419213    		 1 C14 H13 Cl N O5 P InChI=1S/C14H13ClNO5P/c15
    -10-4-3-5-11(8-10)16-14(1
    7)9-21-12-6-1-2-7-13(12)2
    2(18,19)20/h1-8H,9H2,(H,1
    6,17)(H2,18,19,20);
    FTNJLVOFZPLMJE-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2;
    Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)ccc2;
    c1ccc(c(c1)OCC(=O)Nc2cccc(c2)Cl)P(=O)(O)
    O    		 (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    43638
    Y07
    ZINC000009306431    		 1 C15 H12 Cl F3 N O5 P InChI=1S/C15H12ClF3NO5P/c
    16-10-6-5-9(15(17,18)19)7
    -11(10)20-14(21)8-25-12-3
    -1-2-4-13(12)26(22,23)24/
    h1-7H,8H2,(H,20,21)(H2,22
    ,23,24);
    JQGAEOCOPMLHLZ-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C
    (F)(F)F; c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)
    C(F)(F)F)P(=O)(O)O; Clc2ccc(cc2NC(=O)COc
    1ccccc1P(=O)(O)O)C(F)(F)F    		 [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
    43639
    Y08
    ZINC000066166119    		 2 C22 H38 N2 O6 InChI=1S/C22H38N2O6/c1-22
    (2,3)10-9-16(25)17(26)18(
    27)19(30-4)20(28)23-12-14
    -6-5-11-24(13-14)21(29)15
    -7-8-15/h9-10,14-19,25-27
    H,5-8,11-13H2,1-4H3,(H,23
    ,28)/b10-9+/t14-,16+,17-,
    18+,19+/m0/s1;
    JFNUXOSYQRHRBI-NNURDPEKSA-N    		 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(
    C)(C)C)C(=O)NC[C@@H]1CCCN(C1)C(=O)C2CC2;
    O=C(N1CCCC(CNC(=O)C(OC)C(O)C(O)C(O)/C=C
    /C(C)(C)C)C1)C2CC2; CC(C)(C)C=CC(C(C(C(C
    (=O)NCC1CCCN(C1)C(=O)C2CC2)OC)O)O)O; CC(
    C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)
    NC[C@@H]1CCCN(C1)C(=O)C2CC2)OC)O)O)O; CO
    [CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(
    =O)NC[CH]1CCCN(C1)C(=O)C2CC2    		 (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    43640
    Y09
    CHEMBL4869639
    ZINC000009530991    		 1 C15 H16 N O6 P InChI=1S/C15H16NO6P/c1-21
    -12-6-4-5-11(9-12)16-15(1
    7)10-22-13-7-2-3-8-14(13)
    23(18,19)20/h2-9H,10H2,1H
    3,(H,16,17)(H2,18,19,20);
    RAGQGGPMVFHHRB-UHFFFAOYSA-N    		 COc1cccc(c1)NC(=O)COc2ccccc2P(=O)(O)O; O
    =P(O)(O)c2ccccc2OCC(=O)Nc1cccc(OC)c1; CO
    c1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1    		 (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    43641
    Y0A
    CHEMBL1353123
    ZINC000006741866    		 1 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-2-
    3-6-15-14(19)17-9-7-16(8-
    10-17)13(18)12-5-4-11-20-
    12/h4-5,11H,2-3,6-10H2,1H
    3,(H,15,19);
    PCSBCRGVRIMVFU-UHFFFAOYSA-N    		 CCCCNC(=O)N1CCN(CC1)C(=O)c2occc2; N2(CCN
    (C(=O)c1ccco1)CC2)C(NCCCC)=O; CCCCNC(=O)
    N1CCN(CC1)C(=O)c2ccco2    		 N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
    43642
    Y0B    		 1 C18 H21 N3 O2 InChI=1S/C18H21N3O2/c1-3-
    11-21-15-9-5-4-8-14(15)20
    -18(21)19-12-13-7-6-10-16
    (23-2)17(13)22/h4-10,22H,
    3,11-12H2,1-2H3,(H,19,20);
    PIPSFOMKWXEBPD-UHFFFAOYSA-N    		 COc1cccc(CNc2nc3ccccc3n2CCC)c1O; CCCn1c2
    ccccc2nc1NCc3cccc(c3O)OC; CCCn1c(NCc2ccc
    c(OC)c2O)nc3ccccc13    		 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
    43643
    Y0C    		 2 C9 H8 F N O S InChI=1S/C9H8FNOS/c10-7-4
    -2-1-3-6(7)9-11-8(12)5-13
    -9/h1-4,9H,5H2,(H,11,12)/
    t9-/m0/s1;
    USKNAFOXSLXIOT-VIFPVBQESA-N    		 c1ccc(c(c1)C2NC(=O)CS2)F; Fc1ccccc1[CH]2
    NC(=O)CS2; Fc1ccccc1[C@H]2NC(=O)CS2; c1c
    cc(c(c1)[C@H]2NC(=O)CS2)F; O=C1NC(SC1)c1
    ccccc1F    		 (2S)-2-(2-fluorophenyl)-1,3-thiazolidin-4-one
    43644
    Y0D    		 1 C14 H19 N3 O2 S InChI=1S/C14H19N3O2S/c18-
    13(12-2-1-9-20-12)16-5-7-
    17(8-6-16)14(19)15-10-11-
    3-4-11/h1-2,9,11H,3-8,10H
    2,(H,15,19);
    JVDHYYWAYKTYDN-UHFFFAOYSA-N    		 O=C(NCC1CC1)N2CCN(CC2)C(=O)c3sccc3; c1cc
    (sc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3; N(CC1C
    C1)C(N3CCN(C(=O)c2cccs2)CC3)=O    		 N-(cyclopropylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
    43645
    Y0E    		 2 C30 H27 N3 O2 InChI=1S/C30H27N3O2/c1-3-
    28(34)33(27-18-16-25(17-1
    9-27)24-13-8-5-9-14-24)29
    (26-15-10-20-31-21-26)30(
    35)32-22(2)23-11-6-4-7-12
    -23/h3-22,29H,1H2,2H3,(H,
    32,35)/t22-,29+/m0/s1;
    HCNIOVAEECJZKZ-PZGXJGMVSA-N    		 C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2
    ccccc2)c3cccnc3)c4ccccc4; CC(c1ccccc1)NC
    (=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O
    )C=C; C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cc
    cnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C; C[C@
    H](NC(=O)[C@H](N(C(=O)C=C)c1ccc(cc1)c2cc
    ccc2)c3cccnc3)c4ccccc4; CC(NC(=O)C(N(C(=
    O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1cccc
    c1    		 N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
    43646
    Y0F    		 1 C24 H27 F3 N6 O3 InChI=1S/C24H27F3N6O3/c25
    -24(26,27)36-19-4-1-16(2-
    5-19)3-6-22(34)31-10-7-17
    -13-33(14-18(17)8-11-31)2
    3(35)32-12-9-20-21(15-32)
    29-30-28-20/h1-6,17-18H,7
    -15H2,(H,28,29,30);
    JCUYLNIOELOLJV-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[
    C@H]3CC2)C(=O)N4CCc5[nH]nnc5C4)cc1; FC(F
    )(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2
    )C(=O)N4CCc5[nH]nnc5C4)cc1; c1cc(ccc1/C=
    C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)N4
    CCc5c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1c
    cc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)N1
    CCc2[NH]nnc2C1; c1cc(ccc1C=CC(=O)N2CCC3C
    N(CC3CC2)C(=O)N4CCc5c(nn[nH]5)C4)OC(F)(F
    )F    		 (2E)-1-[(3aS,8aS)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    43647
    Y0G    		 1 C17 H18 F N3 O4 InChI=1S/C17H18FN3O4/c1-2
    4-12-4-5-14(13(18)11-12)1
    9-17(23)21-8-6-20(7-9-21)
    16(22)15-3-2-10-25-15/h2-
    5,10-11H,6-9H2,1H3,(H,19,
    23);
    FEVZYVVNRULDBL-UHFFFAOYSA-N    		 N2(C(=O)Nc1ccc(OC)cc1F)CCN(CC2)C(c3occc3
    )=O; COc1ccc(c(c1)F)NC(=O)N2CCN(CC2)C(=O
    )c3ccco3; COc1ccc(NC(=O)N2CCN(CC2)C(=O)c
    3occc3)c(F)c1    		 N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    43648
    Y0H    		 1 C10 H10 Cl N3 InChI=1S/C10H10ClN3/c1-14
    -10(12)6-9(13-14)7-2-4-8(
    11)5-3-7/h2-6H,12H2,1H3;
    ZSFCXTGPGSAWFT-UHFFFAOYSA-N    		 Cn1c(cc(n1)c2ccc(cc2)Cl)N; Cn1nc(cc1N)c1
    ccc(Cl)cc1; Cn1nc(cc1N)c2ccc(Cl)cc2    		 3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine
    43649
    Y0I    		 1 C30 H28 N4 O2 InChI=1S/C30H28N4O2/c1-22
    (23-9-4-2-5-10-23)33-30(3
    6)29(26-13-8-20-32-21-26)
    34(28(35)18-19-31)27-16-1
    4-25(15-17-27)24-11-6-3-7
    -12-24/h2-17,19-22,29,31H
    ,18H2,1H3,(H,33,36)/t22-,
    29+/m0/s1;
    WSBQTFUCGVUNEH-PZGXJGMVSA-N    		 CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3
    )c4ccccc4)C(=O)CC=N; C[CH](NC(=O)[CH](N(
    C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4
    ccccc4; C[C@@H](c1ccccc1)NC(=O)[C@@H](c2
    cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N; C
    [C@H](NC(=O)[C@H](N(C(=O)CC=N)c1ccc(cc1)
    c2ccccc2)c3cccnc3)c4ccccc4; CC(NC(=O)C(N
    (C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c
    1ccccc1    		 (3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
    43650
    Y0J    		 1 C17 H16 N4 O4 InChI=1S/C17H16N4O4/c22-1
    5(14-6-3-11-24-14)20-7-9-
    21(10-8-20)17(23)19-16-18
    -12-4-1-2-5-13(12)25-16/h
    1-6,11H,7-10H2,(H,18,19,2
    3);
    HEPZUVCMUSWIQM-UHFFFAOYSA-N    		 n2c1c(cccc1)oc2NC(N4CCN(C(=O)c3ccco3)CC4
    )=O; O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c
    4occc4; c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3
    )C(=O)c4ccco4    		 N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    43651
    Y0K    		 1 C26 H31 N5 O6 S InChI=1S/C26H31N5O6S/c27-
    38(34,35)21-3-4-23(28-11-
    21)26(33)31-14-18-12-30(1
    3-19(18)15-31)25(32)17-9-
    22(16-1-2-16)24(29-10-17)
    37-20-5-7-36-8-6-20/h3-4,
    9-11,16,18-20H,1-2,5-8,12
    -15H2,(H2,27,34,35);
    IFXXYODLELYUIJ-UHFFFAOYSA-N    		 c1cc(ncc1S(=O)(=O)N)C(=O)N2C[C@H]3CN(C[C
    @@H]3C2)C(=O)c4cc(c(nc4)OC5CCOCC5)C6CC6;
    N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[CH]3CN(C
    [CH]3C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6;
    NS(=O)(=O)c1ccc(nc1)C(=O)N1CC2CN(CC2C1)
    C(=O)c1cc(c(nc1)OC1CCOCC1)C1CC1; N[S](=O
    )(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C[C@@H]3
    C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6; c1cc
    (ncc1S(=O)(=O)N)C(=O)N2CC3CN(CC3C2)C(=O)
    c4cc(c(nc4)OC5CCOCC5)C6CC6    		 6-[(3aR,6aS)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridine-3-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide
    43652
    Y0L    		 1 C16 H15 N O2 InChI=1S/C16H15NO2/c18-16
    (13-4-2-1-3-5-13)17-11-12
    -6-7-15-14(10-12)8-9-19-1
    5/h1-7,10H,8-9,11H2,(H,17
    ,18);
    TVSXIFYVOOOJAV-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NCc2ccc3c(c2)CCO3; O=C(NC
    c1cc2CCOc2cc1)c1ccccc1; O=C(NCc1ccc2OCCc
    2c1)c3ccccc3    		 N-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide
    43653
    Y0M    		 1 C14 H13 F N2 O7 S2 InChI=1S/C14H13FN2O7S2/c1
    -22-14-9(3-2-6-16-14)17-2
    6(20,21)11-5-4-10(25(15,1
    8)19)12-13(11)24-8-7-23-1
    2/h2-6,17H,7-8H2,1H3;
    WCROSRZUKBYAQZ-UHFFFAOYSA-N    		 COc1c(cccn1)NS(=O)(=O)c2ccc(c3c2OCCO3)S(
    =O)(=O)F; COc1ncccc1N[S](=O)(=O)c2ccc(c3
    OCCOc23)[S](F)(=O)=O; COc1ncccc1NS(=O)(=
    O)c1ccc(c2OCCOc12)S(F)(=O)=O    		 8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
    43654
    Y0N    		 1 C23 H23 Cl2 N5 O4 InChI=1S/C23H23Cl2N5O4/c1
    -14(31)28-6-8-29(9-7-28)1
    6-3-5-20-17(11-16)22(33)3
    0(23(34)27-20)13-21(32)26
    -12-15-2-4-18(24)19(25)10
    -15/h2-5,10-11H,6-9,12-13
    H2,1H3,(H,26,32)(H,27,34);
    MLEBKOFCEIQPJZ-UHFFFAOYSA-N    		 O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3cc
    c(Cl)c(Cl)c3)C(=O)Nc2cc1; CC(=O)N1CCN(CC
    1)c2ccc3NC(=O)N(CC(=O)NCc4ccc(Cl)c(Cl)c4
    )C(=O)c3c2; CC(=O)N1CCN(CC1)c2ccc3c(c2)C
    (=O)N(C(=O)N3)CC(=O)NCc4ccc(c(c4)Cl)Cl    		 2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
    43655
    Y0O    		 1 C15 H17 N O2 InChI=1S/C15H17NO2/c17-15
    (18)14-9-13(10-16-11-14)8
    -4-7-12-5-2-1-3-6-12/h9-1
    2H,1-3,5-7H2,(H,17,18);
    OIXZVVLCCMRMDO-UHFFFAOYSA-N    		 OC(=O)c1cncc(c1)C#CCC2CCCCC2; c1c(cncc1C
    (=O)O)C#CCC2CCCCC2; OC(=O)c1cc(C#CCC2CCC
    CC2)cnc1    		 5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid
    43656
    Y0P    		 1 C15 H13 F2 N O7 S2 InChI=1S/C15H13F2NO7S2/c1
    -23-11-7-9(16)6-10(8-11)1
    8-27(21,22)13-3-2-12(26(1
    7,19)20)14-15(13)25-5-4-2
    4-14/h2-3,6-8,18H,4-5H2,1
    H3;
    MREMOMGGDIQWNC-UHFFFAOYSA-N    		 Fc1cc(cc(OC)c1)NS(=O)(=O)c1ccc(c2OCCOc12
    )S(F)(=O)=O; COc1cc(F)cc(N[S](=O)(=O)c2c
    cc(c3OCCOc23)[S](F)(=O)=O)c1; COc1cc(cc(
    c1)F)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)
    F    		 8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
    43657
    Y0Q    		 1 C25 H25 Cl N6 O3 InChI=1S/C25H25ClN6O3/c26
    -19-7-27-22(6-23(19)35-12
    -13-1-2-13)25(34)32-10-17
    -15-8-31(9-16(15)18(17)11
    -32)24(33)14-3-4-20-21(5-
    14)29-30-28-20/h3-7,13,15
    -18H,1-2,8-12H2,(H,28,29,
    30);
    ZWVQJXMQLPTWPF-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]
    5[C@H]4CN(C5)C(=O)c6cc(c(cn6)Cl)OCC7CC7)
    nn[nH]2; Clc1cnc(cc1OCC1CC1)C(=O)N1CC2C3
    CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1; c1cc2c
    (cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c
    (cn6)Cl)OCC7CC7)nn[nH]2; Clc1cnc(cc1OCC2
    CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C
    (=O)c6ccc7[nH]nnc7c6; Clc1cnc(cc1OCC2CC2
    )C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C
    3)C(=O)c6ccc7[nH]nnc7c6    		 [(3aR,3bR,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-chloro-4-(cyclopropylmethoxy)pyridin-2-yl]methanone
    43658
    Y0R
    CHEMBL2414065
    ZINC000096913508    		 4 C13 H12 N4 O2 S2 InChI=1S/C13H12N4O2S2/c1-
    9-2-4-10(5-3-9)17-8-11(15
    -16-17)12-6-7-13(20-12)21
    (14,18)19/h2-8H,1H3,(H2,1
    4,18,19);
    SEKFZZJSHYKIBE-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=
    O; Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O
    )N    		 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
    43659
    Y0S    		 1 C13 H13 N O S InChI=1S/C13H13NOS/c1-10-
    7-8-16-12(10)9-14-13(15)1
    1-5-3-2-4-6-11/h2-8H,9H2,
    1H3,(H,14,15);
    WNIZEKJOPGQRGN-UHFFFAOYSA-N    		 Cc1ccsc1CNC(=O)c2ccccc2; Cc1ccsc1CNC(=O)
    c1ccccc1    		 N-[(3-methylthiophen-2-yl)methyl]benzamide
    43660
    Y0T    		 8 C20 H19 N O8 S2 InChI=1S/C20H19NO8S2/c22-
    17-7-5-15(11-19(17)24)30(
    26,27)14-3-1-13(2-4-14)9-
    10-21-31(28,29)16-6-8-18(
    23)20(25)12-16/h1-8,11-12
    ,21-25H,9-10H2;
    OBMHHGDFJPTOQJ-UHFFFAOYSA-N    		 c1cc(ccc1CCNS(=O)(=O)c2ccc(c(c2)O)O)S(=O
    )(=O)c3ccc(c(c3)O)O; Oc1ccc(cc1O)[S](=O)
    (=O)NCCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)
    c3; Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(
    =O)(=O)c1cc(O)c(O)cc1    		 N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide
    43661
    Y0U    		 2 C18 H22 N2 O S InChI=1S/C18H22N2OS/c1-18
    (2,3)14-8-6-13(7-9-14)12-
    15-16(21)19-17(22-15)20-1
    0-4-5-11-20/h6-9,12H,4-5,
    10-11H2,1-3H3;
    IVDFKPMUDCRTNH-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCC
    3; CC(C)(C)c1ccc(cc1)C=C2SC(=NC2=O)N3CCC
    C3; CC(C)(C)c1ccc(cc1)/C=C/2SC(=NC/2=O)N
    3CCCC3; CC(C)(C)c1ccc(cc1)/C=C1\SC(=NC1=
    O)N1CCCC1; CC(C)(C)c1ccc(cc1)/C=C\2/C(=O
    )N=C(S2)N3CCCC3    		 (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
    43662
    Y0V
    CHEMBL4165245
    ZINC000263621315    		 2 C11 H7 I2 N O3 InChI=1S/C11H7I2NO3/c12-7
    -5-6(11(16)17)10(15)8(13)
    9(7)14-3-1-2-4-14/h1-5,15
    H,(H,16,17);
    YWYHXCFRZDCHOC-UHFFFAOYSA-N    		 c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)I; OC(=O)
    c1cc(I)c(n2cccc2)c(I)c1O    		 2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid
    43663
    Y0W    		 1 C12 H12 F3 N3 InChI=1S/C12H12F3N3/c13-1
    2(14,15)8-1-2-9-10(5-8)18
    -11(17-9)7-3-4-16-6-7/h1-
    2,5,7,16H,3-4,6H2,(H,17,1
    8)/t7-/m0/s1;
    KSJCWHAZRPOOBL-ZETCQYMHSA-N    		 FC(F)(F)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3; c
    1cc2c(cc1C(F)(F)F)nc([nH]2)C3CCNC3; FC(F
    )(F)c1ccc2[nH]c(nc2c1)[CH]3CCNC3; c1cc2c
    (cc1C(F)(F)F)nc([nH]2)[C@H]3CCNC3; FC(F)
    (F)c1cc2nc([NH]c2cc1)C1CCNC1    		 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole
    43664
    Y0X
    CHEMBL311909
    ZINC000098052858    		 1 C34 H28 N6 O16 S4 InChI=1S/C34H28N6O16S4/c1
    -55-23-11-15(3-7-19(23)37
    -39-21-9-5-17-25(57(43,44
    )45)13-27(59(49,50)51)31(
    35)29(17)33(21)41)16-4-8-
    20(24(12-16)56-2)38-40-22
    -10-6-18-26(58(46,47)48)1
    4-28(60(52,53)54)32(36)30
    (18)34(22)42/h3-14,41-42H
    ,35-36H2,1-2H3,(H,43,44,4
    5)(H,46,47,48)(H,49,50,51
    )(H,52,53,54)/b39-37+,40-
    38+;
    OHMJKMNGYYWCHB-HVMBLDELSA-N    		 COc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)
    (=O)O)S(=O)(=O)O)c4ccc(c(c4)OC)N=Nc5ccc6
    c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O; CO
    c1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(
    c4cc3)S(=O)(=O)O)S(=O)(=O)O)N)O)OC)/N=N/
    c5c(c6c(c(cc(c6cc5)S(=O)(=O)O)S(=O)(=O)O
    )N)O; COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O
    )[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5cc
    c6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)
    =O)c(OC)c4; O=S(=O)(O)c6c5ccc(/N=N/c1ccc
    (cc1OC)c4ccc(/N=N/c3ccc2c(cc(c(c2c3O)N)S
    (=O)(=O)O)S(=O)(=O)O)c(OC)c4)c(O)c5c(N)c
    (c6)S(=O)(=O)O    		 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)
    43665
    Y0Y
    ZINC000006730920    		 1 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-23
    -14-6-4-13(5-7-14)18-17(2
    2)20-10-8-19(9-11-20)16(2
    1)15-3-2-12-24-15/h2-7,12
    H,8-11H2,1H3,(H,18,22);
    ARUJFUATKHSUDP-UHFFFAOYSA-N    		 COc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3
    ; N2(CCN(C(=O)c1ccco1)CC2)C(Nc3ccc(OC)cc
    3)=O; COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occ
    c3)cc1    		 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
    43666
    Y0Z    		 2 C43 H48 N10 O17 P2 InChI=1S/C43H48N10O17P2/c
    1-21-13-26-27(14-22(21)2)
    53(31(56)12-11-23-7-6-8-2
    4(15-23)40(60)48-25-9-4-3
    -5-10-25)33-39(49-43(62)5
    0-41(33)61)51(26)16-28(54
    )34(57)29(55)17-67-71(63,
    64)70-72(65,66)68-18-30-3
    5(58)36(59)42(69-30)52-20
    -47-32-37(44)45-19-46-38(
    32)52/h3-10,13-15,19-20,2
    8-30,34-36,42,54-55,57-59
    H,11-12,16-18H2,1-2H3,(H,
    48,60)(H,63,64)(H,65,66)(
    H2,44,45,46)(H2,49,50,61,
    62)/t28-,29+,30+,34-,35+,
    36+,42+/m0/s1;
    CPVXDCUNYBZDSI-CYQMRXPSSA-N    		 O=C(Nc1ccccc1)c1cccc(c1)CCC(=O)N1c2cc(C)
    c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O
    )OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=
    O)NC(=O)C1=2; Cc1cc2N(C[CH](O)[CH](O)[CH
    ](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](
    [CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N(C(
    =O)CCc7cccc(c7)C(=O)Nc8ccccc8)c2cc1C)C(=
    O)NC(=O)N6; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C
    (COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c
    5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7c
    ccc(c7)C(=O)Nc8ccccc8; Cc1cc2N(C[C@H](O)
    [C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N
    )ncnc45)C6=C(N(C(=O)CCc7cccc(c7)C(=O)Nc8
    ccccc8)c2cc1C)C(=O)NC(=O)N6; Cc1cc2c(cc1
    C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)
    (O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](
    O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)
    C(=O)CCc7cccc(c7)C(=O)Nc8ccccc8    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
    43667
    Y1    		 0 Y InChI=1S/Y/q+2;
    KAJPZYFHSCFBCI-UHFFFAOYSA-N    		 [Y++]; [Y+2] YTTRIUM ION
    43668
    Y10
    CHEMBL1738933
    ZINC000066166121    		 3 C21 H31 N O5 InChI=1S/C21H31NO5/c1-21(
    2,3)10-9-16(23)17(24)18(2
    5)19(27-4)20(26)22-15-11-
    13-7-5-6-8-14(13)12-15/h5
    -10,15-19,23-25H,11-12H2,
    1-4H3,(H,22,26)/b10-9+/t1
    6-,17+,18-,19-/m1/s1;
    XTHOIFAGDPGJPZ-PQQJDVFMSA-N    		 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(
    C)(C)C)C(=O)NC1Cc2ccccc2C1; CC(C)(C)C=CC
    (C(C(C(C(=O)NC1Cc2ccccc2C1)OC)O)O)O; CC(
    C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)
    NC1Cc2ccccc2C1)OC)O)O)O; CO[CH]([CH](O)[
    CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC1Cc2cccc
    c2C1; O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(
    O)/C=C/C(C)(C)C    		 (E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    43669
    Y11
    CHEMBL1236882
    DB08752
    ZINC000013918552    		 2 C21 H35 N5 O3 InChI=1S/C21H35N5O3/c1-25
    -9-7-21(16-22,8-10-25)24-
    19(27)18(15-17-5-3-2-4-6-
    17)23-20(28)26-11-13-29-1
    4-12-26/h17-18H,2-15H2,1H
    3,(H,23,28)(H,24,27)/t18-
    /m0/s1;
    IRSOCWQJNYLTDD-SFHVURJKSA-N    		 CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC
    (=O)N3CCOCC3; O=C(NC(C(=O)NC1(C#N)CCN(C)
    CC1)CC2CCCCC2)N3CCOCC3; CN1CCC(CC1)(NC(=
    O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N; CN1
    CCC(CC1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3C
    COCC3; CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2
    )NC(=O)N3CCOCC3)C#N    		 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
    43670
    Y12
    DB08753
    ZINC000016051983    		 1 C21 H21 N O5 InChI=1S/C21H21NO5/c1-15(
    23)26-19-10-8-18(14-20(19
    )27-16(2)24)9-11-21(25)22
    -13-12-17-6-4-3-5-7-17/h3
    -11,14H,12-13H2,1-2H3,(H,
    22,25)/b11-9+;
    GARHCDOTUULBOQ-PKNBQFBNSA-N    		 CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C
    )=O; O=C(Oc1cc(ccc1OC(=O)C)\C=C\C(=O)NCC
    c2ccccc2)C; CC(=O)Oc1ccc(cc1OC(=O)C)C=CC
    (=O)NCCc2ccccc2; CC(=O)Oc1ccc(/C=C/C(=O)
    NCCc2ccccc2)cc1OC(C)=O; CC(=O)Oc1ccc(cc1
    OC(=O)C)\C=C\C(=O)NCCc2ccccc2    		 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE
    43671
    Y13
    CHEMBL206646
    DB08754
    ZINC000013515185    		 1 C17 H17 N O4 InChI=1S/C17H17NO4/c19-14
    -5-1-12(2-6-14)9-10-18-17
    (22)8-4-13-3-7-15(20)16(2
    1)11-13/h1-8,11,19-21H,9-
    10H2,(H,18,22)/b8-4+;
    VSHUQLRHTJOKTA-XBXARRHUSA-N    		 O=C(NCCc1ccc(O)cc1)\C=C\c2cc(O)c(O)cc2;
    c1cc(ccc1CCNC(=O)\C=C\c2ccc(c(c2)O)O)O;
    c1cc(ccc1CCNC(=O)C=Cc2ccc(c(c2)O)O)O; Oc
    1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1; Oc1c
    cc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1    		 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE
    43672
    Y14
    ZINC000038970700    		 2 C26 H37 N5 O3 InChI=1S/C26H37N5O3/c27-1
    9-26(11-12-30(20-26)18-22
    -9-5-2-6-10-22)29-24(32)2
    3(17-21-7-3-1-4-8-21)28-2
    5(33)31-13-15-34-16-14-31
    /h2,5-6,9-10,21,23H,1,3-4
    ,7-8,11-18,20H2,(H,28,33)
    (H,29,32)/t23-,26+/m0/s1;
    OHVQFYYBGNOGJV-JYFHCDHNSA-N    		 O=C(NC(C(=O)NC2(C#N)CCN(Cc1ccccc1)C2)CC3
    CCCCC3)N4CCOCC4; c1ccc(cc1)C[N@]2CC[C@](
    C2)(C#N)NC(=O)[C@H](CC3CCCCC3)NC(=O)N4CC
    OCC4; c1ccc(cc1)CN2CCC(C2)(C#N)NC(=O)C(C
    C3CCCCC3)NC(=O)N4CCOCC4; O=C(N[C@]1(CCN(
    Cc2ccccc2)C1)C#N)[C@H](CC3CCCCC3)NC(=O)N
    4CCOCC4; O=C(N[C]1(CCN(Cc2ccccc2)C1)C#N)
    [CH](CC3CCCCC3)NC(=O)N4CCOCC4    		 N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
    43673
    Y15
    DB08755
    ZINC000038970701    		 2 C25 H36 N4 O4 InChI=1S/C25H36N4O4/c1-25
    (18-26,19-33-17-21-10-6-3
    -7-11-21)28-23(30)22(16-2
    0-8-4-2-5-9-20)27-24(31)2
    9-12-14-32-15-13-29/h3,6-
    7,10-11,20,22H,2,4-5,8-9,
    12-17,19H2,1H3,(H,27,31)(
    H,28,30)/t22-,25+/m0/s1;
    MQWUTQCRGGBPBT-WIOPSUGQSA-N    		 C[C@](COCc1ccccc1)(C#N)NC(=O)[C@H](CC2CC
    CCC2)NC(=O)N3CCOCC3; C[C@@](COCc1ccccc1)
    (NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#
    N; CC(COCc1ccccc1)(C#N)NC(=O)C(CC2CCCCC2
    )NC(=O)N3CCOCC3; C[C](COCc1ccccc1)(NC(=O
    )[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N; O=C(
    NC(C(=O)NC(C#N)(C)COCc1ccccc1)CC2CCCCC2)
    N3CCOCC3    		 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
    43674
    Y16
    CHEMBL1738934
    ZINC000066156877    		 2 C14 H26 N2 O6 InChI=1S/C14H26N2O6/c1-14
    (2,3)6-5-8(17)10(19)11(20
    )12(22-4)13(21)16-7-9(15)
    18/h5-6,8,10-12,17,19-20H
    ,7H2,1-4H3,(H2,15,18)(H,1
    6,21)/b6-5+/t8-,10+,11-,1
    2-/m1/s1;
    AVLHKXXFCITIMH-JXTMJACFSA-N    		 CC(C)(C)C=CC(C(C(C(C(=O)NCC(=O)N)OC)O)O)
    O; O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(
    C)(C)C; CC(C)(C)/C=C/[C@H]([C@@H]([C@H](
    [C@H](C(=O)NCC(=O)N)OC)O)O)O; CO[C@H]([C
    @H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=
    O)NCC(N)=O; CO[CH]([CH](O)[CH](O)[CH](O)
    C=CC(C)(C)C)C(=O)NCC(N)=O    		 (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    43675
    Y17    		 1 C18 H21 N3 O2 InChI=1S/C18H21N3O2/c1-20
    -11-12(10-16(20)22)7-9-21
    -14-5-3-2-4-13(14)17-15(2
    1)6-8-19-18(17)23/h2-5,12
    H,6-11H2,1H3,(H,19,23)/t1
    2-/m1/s1;
    XRGIYTXHLNRAGY-GFCCVEGCSA-N    		 CN1C[CH](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O
    ; CN4C(CC(CCn3c1c(cccc1)c2C(NCCc23)=O)C4
    )=O; CN1CC(CC1=O)CCn2c3ccccc3c4c2CCNC4=O
    ; CN1C[C@@H](CC1=O)CCn2c3ccccc3c4c2CCNC4
    =O; CN1C[C@H](CCn2c3CCNC(=O)c3c4ccccc24)
    CC1=O    		 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
    43676
    Y18    		 1 C17 H19 N3 O2 InChI=1S/C17H19N3O2/c1-19
    -9-11(8-15(19)21)10-20-13
    -5-3-2-4-12(13)16-14(20)6
    -7-18-17(16)22/h2-5,11H,6
    -10H2,1H3,(H,18,22)/t11-/
    m0/s1;
    UERBETVZEWZRSL-NSHDSACASA-N    		 CN1CC(CC1=O)Cn2c3ccccc3c4c2CCNC4=O; CN1C
    [C@H](CC1=O)Cn2c3ccccc3c4c2CCNC4=O; C1(=
    O)c3c(CCN1)n(CC2CC(N(C2)C)=O)c4c3cccc4;
    CN1C[CH](Cn2c3CCNC(=O)c3c4ccccc24)CC1=O;
    CN1C[C@@H](Cn2c3CCNC(=O)c3c4ccccc24)CC1
    =O    		 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
    43677
    Y19
    ZINC000016052607    		 20 C12 H20 N4 O7 InChI=1S/C12H20N4O7/c1-2-
    7(20)14-8-10(15-12(23)16-
    11(8)22)13-3-5(18)9(21)6(
    19)4-17/h5-6,8-9,17-19,21
    H,2-4H2,1H3,(H,14,20)(H2,
    13,15,16,22,23)/t5-,6+,8-
    ,9-/m0/s1;
    NPNFNBTUUJYCDD-FAYXRDSDSA-N    		 CCC(=O)NC1C(=O)NC(=O)N=C1NCC(C(C(CO)O)O)
    O; O=C1NC(=O)N=C(NCC(O)C(O)C(O)CO)C1NC(=
    O)CC; CCC(=O)N[CH]1C(=O)NC(=O)N=C1NC[CH]
    (O)[CH](O)[CH](O)CO; CCC(=O)N[C@@H]1C(=O
    )NC(=O)N=C1NC[C@H](O)[C@H](O)[C@H](O)CO;
    CCC(=O)N[C@@H]1C(=O)NC(=O)N=C1NC[C@@H](
    [C@@H]([C@@H](CO)O)O)O    		 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol
    43678
    Y1A    		 1 C13 H19 N3 O3 InChI=1S/C13H19N3O3/c1-10
    (2)14-13(18)16-7-5-15(6-8
    -16)12(17)11-4-3-9-19-11/
    h3-4,9-10H,5-8H2,1-2H3,(H
    ,14,18);
    IASWPNQZESANJQ-UHFFFAOYSA-N    		 CC(C)NC(=O)N1CCN(CC1)C(=O)c2ccco2; CC(C)
    NC(=O)N1CCN(CC1)C(=O)c2occc2; N2(CCN(C(=
    O)c1ccco1)CC2)C(NC(C)C)=O    		 4-(furan-2-carbonyl)-N-(propan-2-yl)piperazine-1-carboxamide
    43679
    Y1B    		 1 C25 H25 F4 N5 O3 S InChI=1S/C25H25F4N5O3S/c1
    -15-30-32-34(31-15)14-18-
    12-19(25(27,28)29)5-2-16(
    18)4-7-23(35)33-10-8-20(9
    -11-33)38-22-6-3-17(24(36
    )37)13-21(22)26/h2-3,5-6,
    12-13,20H,4,7-11,14H2,1H3
    ,(H,36,37);
    WEBFHJQYMDFMGS-UHFFFAOYSA-N    		 Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4
    ccc(cc4F)C(=O)O)C(F)(F)F; O=C(O)c1ccc(SC
    2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F
    )(F)F)c(F)c1; Cc1nnn(Cc2cc(ccc2CCC(=O)N3
    CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1    		 3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid
    43680
    Y1C    		 1 C6 H7 Br2 N3 O InChI=1S/C6H7Br2N3O/c1-4(
    12)2-3-11-9-5(7)6(8)10-11
    /h2-3H2,1H3;
    RMKPYMITZGUNDQ-UHFFFAOYSA-N    		 O=C(C)CCn1nc(Br)c(Br)n1; CC(=O)CCn1nc(c(
    n1)Br)Br; CC(=O)CCn1nc(Br)c(Br)n1    		 4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-one
    43681
    Y1D
    CHEMBL1458436
    ZINC000006726168    		 1 C16 H15 F2 N3 O3 InChI=1S/C16H15F2N3O3/c17
    -11-3-4-13(12(18)10-11)19
    -16(23)21-7-5-20(6-8-21)1
    5(22)14-2-1-9-24-14/h1-4,
    9-10H,5-8H2,(H,19,23);
    DXWYWLDDFFYRBF-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)
    c1; c1cc(oc1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(
    cc3F)F; N1(CCN(CC1)C(c2ccco2)=O)C(Nc3c(c
    c(cc3)F)F)=O    		 N-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    43682
    Y1E    		 1 C30 H27 N3 O2 InChI=1S/C30H27N3O2/c1-3-
    28(34)33(27-18-16-25(17-1
    9-27)24-13-8-5-9-14-24)29
    (26-15-10-20-31-21-26)30(
    35)32-22(2)23-11-6-4-7-12
    -23/h3-22,29H,1H2,2H3,(H,
    32,35)/t22-,29-/m0/s1;
    HCNIOVAEECJZKZ-ZTOMLWHTSA-N    		 C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2
    ccccc2)c3cccnc3)c4ccccc4; C[C@H](NC(=O)[
    C@@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cc
    cnc3)c4ccccc4; CC(c1ccccc1)NC(=O)C(c2ccc
    nc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C; C[C@@
    H](c1ccccc1)NC(=O)[C@H](c2cccnc2)N(c3ccc
    (cc3)c4ccccc4)C(=O)C=C; CC(NC(=O)C(N(C(=
    O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1cccc
    c1    		 N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
    43683
    Y1F    		 1 C30 H36 N6 O4 InChI=1S/C30H36N6O4/c37-2
    9(21-3-4-25-27(13-21)33-3
    4-32-25)36-16-22-5-9-35(1
    0-6-23(22)17-36)30(38)24-
    14-26(20-1-2-20)31-28(15-
    24)40-18-19-7-11-39-12-8-
    19/h3-4,13-15,19-20,22-23
    H,1-2,5-12,16-18H2,(H,32,
    33,34);
    OTCUUGJFNKLLBB-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)c5cc
    (nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2; c1cc2c(
    cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5c
    c(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2; O=C(N1
    CC[C@H]2CN(C[C@H]2CC1)C(=O)c3ccc4[nH]nnc
    4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(N1C
    C[CH]2CN(C[CH]2CC1)C(=O)c3ccc4[nH]nnc4c3
    )c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(c1ccc2
    [NH]nnc2c1)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC
    2CCOCC2)nc(c1)C1CC1    		 [(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
    43684
    Y1G    		 1 C16 H11 Br O3 InChI=1S/C16H11BrO3/c17-1
    1-6-7-12-13(9-15(18)19)16
    (20-14(12)8-11)10-4-2-1-3
    -5-10/h1-8H,9H2,(H,18,19);
    GRIUNLJADADECO-UHFFFAOYSA-N    		 OC(=O)Cc1c(oc2cc(Br)ccc12)c3ccccc3; c1cc
    c(cc1)c2c(c3ccc(cc3o2)Br)CC(=O)O; c1c(Br
    )cc2c(c1)c(c(o2)c3ccccc3)CC(O)=O    		 (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid
    43685
    Y1H    		 1 C9 H9 F O3 InChI=1S/C9H9FO3/c10-8-1-
    6(3-11)9-7(2-8)4-12-5-13-
    9/h1-2,11H,3-5H2;
    YLADDVZIEBXWQU-UHFFFAOYSA-N    		 Fc1cc2COCOc2c(c1)CO; c1c(cc(c2c1COCO2)CO
    )F; OCc1cc(F)cc2COCOc12    		 (6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol
    43686
    Y1J    		 1 C14 H19 N3 O3 InChI=1S/C14H19N3O3/c18-1
    3(12-2-1-9-20-12)16-5-7-1
    7(8-6-16)14(19)15-10-11-3
    -4-11/h1-2,9,11H,3-8,10H2
    ,(H,15,19);
    KHMAPHOYZCFNLO-UHFFFAOYSA-N    		 O=C(NCC1CC1)N2CCN(CC2)C(=O)c3occc3; N2(C
    CN(C(=O)c1ccco1)CC2)C(NCC3CC3)=O; c1cc(o
    c1)C(=O)N2CCN(CC2)C(=O)NCC3CC3    		 N-(cyclopropylmethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    43687
    Y1K    		 1 C23 H23 Cl F N5 O4 InChI=1S/C23H23ClFN5O4/c1
    -13-8-19(34-12-20-26-27-2
    3(33)29(20)3)16(10-17(13)
    24)15-9-14(4-5-18(15)25)2
    2(32)30-7-6-28(2)21(31)11
    -30/h4-5,8-10H,6-7,11-12H
    2,1-3H3,(H,27,33);
    BBHMKMJQEYDGCR-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)c2cc(ccc2F)C(=O)N3CCN(C(=O
    )C3)C)OCC4=NNC(=O)N4C; O=C1CN(CCN1C)C(=O
    )c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(F
    )cc1; CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3c
    c(Cl)c(C)cc3OCC4=NNC(=O)N4C    		 4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one
    43688
    Y1L    		 2 C9 H7 Cl O S InChI=1S/C9H7ClOS/c10-7-1
    -2-9-8(3-7)6(4-11)5-12-9/
    h1-3,5,11H,4H2;
    PUSCUZZEDIEHOQ-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)c(cs2)CO; OCc1csc2ccc(Cl)cc
    12; Clc1cc2c(cc1)scc2CO    		 (5-chloro-1-benzothiophen-3-yl)methanol
    43689
    Y1M    		 1 C15 H21 N3 O3 S InChI=1S/C15H21N3O3S/c19-
    14(13-4-1-9-21-13)17-5-7-
    18(8-6-17)15(20)16-11-12-
    3-2-10-22-12/h1,4,9,22H,2
    -3,5-8,10-11H2,(H,16,20);
    NPFSQHMDDIVZSU-UHFFFAOYSA-N    		 c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC3=SCCC3;
    O=C(NCC1=[SH]CCC1)N2CCN(CC2)C(=O)c3occc
    3; N2(CCN(C(=O)c1ccco1)CC2)C(NCC=3CCCS=3
    )=O    		 N-[(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
    43690
    Y1N
    CHEMBL2204696
    ZINC000095563611    		 3 C24 H24 N2 O4 InChI=1S/C24H24N2O4/c1-24
    (2,23(27)28)30-22-12-8-18
    (9-13-22)16-17-29-21-14-1
    0-20(11-15-21)26-25-19-6-
    4-3-5-7-19/h3-15H,16-17H2
    ,1-2H3,(H,27,28)/b26-25+;
    HCISJKNVUOHNQX-OCEACIFDSA-N    		 CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)/N=
    N/c3ccccc3; O=C(O)C(Oc1ccc(cc1)CCOc3ccc(
    /N=N/c2ccccc2)cc3)(C)C; CC(C)(Oc1ccc(CCO
    c2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O; CC(C)(
    C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)N=Nc3cccc
    c3    		 2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid
    43691
    Y1O    		 4 C22 H25 Cl F N7 O4 InChI=1S/C22H25ClFN7O4/c1
    -27-9-11-3-5-13-16(7-11)3
    1(22(34)35-2)17(10-28-21(
    25)26)18(13)30-20(33)19(3
    2)29-12-4-6-14(23)15(24)8
    -12/h3-8,17-18,27H,9-10H2
    ,1-2H3,(H,29,32)(H,30,33)
    (H4,25,26,28)/t17-,18+/m1
    /s1;
    GJINLWLYLIYGLC-MSOLQXFVSA-N    		 CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OC; [H]/N=C(/N)\NC
    [C@@H]1[C@H](c2ccc(cc2N1C(=O)OC)CNC)NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl; Clc1ccc(cc1F)NC
    (=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)O
    C)CNC; CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(C
    l)c(F)c3)[CH](CNC(N)=N)N(C(=O)OC)c2c1; C
    NCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[C@@H](CNC(N)=N)N(C(=O)OC)c2c1    		 methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    43692
    Y1P
    ZINC000012651921    		 1 C13 H19 N3 O4 InChI=1S/C13H19N3O4/c1-19
    -10-4-14-13(18)16-7-5-15(
    6-8-16)12(17)11-3-2-9-20-
    11/h2-3,9H,4-8,10H2,1H3,(
    H,14,18);
    TWBMOZBLGOYZIK-UHFFFAOYSA-N    		 N2(CCN(C(=O)c1ccco1)CC2)C(NCCOC)=O; COCC
    NC(=O)N1CCN(CC1)C(=O)c2ccco2; COCCNC(=O)
    N1CCN(CC1)C(=O)c2occc2    		 4-(furan-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
    43693
    Y1Q    		 1 C22 H25 F3 N6 O4 S InChI=1S/C22H25F3N6O4S/c1
    -15-27-29-31(28-15)14-17-
    13-18(22(23,24)25)5-3-16(
    17)4-10-21(32)30(2)11-12-
    35-19-6-8-20(9-7-19)36(26
    ,33)34/h3,5-9,13H,4,10-12
    ,14H2,1-2H3,(H2,26,33,34);
    RBUHUBXITSEUQK-UHFFFAOYSA-N    		 Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N(C)CCOc3ccc(
    cc3)S(=O)(=O)N)C(F)(F)F; CN(CCOc1ccc(cc1
    )[S](N)(=O)=O)C(=O)CCc2ccc(cc2Cn3nnc(C)n
    3)C(F)(F)F; NS(=O)(=O)c1ccc(cc1)OCCN(C)C
    (=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F    		 N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-[2-(4-sulfamoylphenoxy)ethyl]propanamide
    43694
    Y1R    		 2 C5 H8 N2 O InChI=1S/C5H8N2O/c1-4(8)5
    -2-3-6-7-5/h2-4,8H,1H3,(H
    ,6,7)/t4-/m0/s1;
    CABHXTNYNGUYFF-BYPYZUCNSA-N    		 CC(O)c1ccn[NH]1; C[C@@H](c1ccn[nH]1)O; C
    [C@H](O)c1[nH]ncc1; CC(c1ccn[nH]1)O; C[C
    H](O)c1[nH]ncc1    		 (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol
    43695
    Y1S    		 1 C12 H14 F3 N3 O3 InChI=1S/C12H14F3N3O3/c13
    -12(14,15)8-16-11(20)18-5
    -3-17(4-6-18)10(19)9-2-1-
    7-21-9/h1-2,7H,3-6,8H2,(H
    ,16,20);
    IWBAEWXJNBZVON-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2occc2; N
    2(CCN(C(=O)c1ccco1)CC2)C(NCC(F)(F)F)=O;
    c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F    		 4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    43696
    Y1T    		 4 C28 H24 Cl F6 N7 O4 InChI=1S/C28H24ClF6N7O4/c
    1-38-8-11-2-4-13-17(6-11)
    42(28(45)46-10-14-19(31)2
    1(33)23(35)22(34)20(14)32
    )18(9-39-27(36)37)24(13)4
    1-26(44)25(43)40-12-3-5-1
    5(29)16(30)7-12/h2-7,18,2
    4,38H,8-10H2,1H3,(H,40,43
    )(H,41,44)(H4,36,37,39)/t
    18-,24+/m1/s1;
    ZLEHMUPVIABTKG-KOSHJBKYSA-N    		 CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)
    c3)[C@@H](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(
    F)c(F)c4F)c2c1; CNCc1ccc2c(c1)N(C(C2NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OC
    c4c(c(c(c(c4F)F)F)F)F; Clc1ccc(cc1F)NC(=
    O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc
    1c(F)c(F)c(F)c(F)c1F)CNC; [H]/N=C(/N)\NC
    [C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3c(c(c(c
    (c3F)F)F)F)F)CNC)NC(=O)C(=O)Nc4ccc(c(c4)
    F)Cl; CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl
    )c(F)c3)[CH](CNC(N)=N)N(C(=O)OCc4c(F)c(F
    )c(F)c(F)c4F)c2c1    		 (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    43697
    Y1U    		 1 C21 H19 Cl2 N5 O2 InChI=1S/C21H19Cl2N5O2/c1
    -27-19-14(12-28(21(27)30)
    18-15(22)8-5-9-16(18)23)1
    0-24-20(26-19)25-11-17(29
    )13-6-3-2-4-7-13/h2-10,17
    ,29H,11-12H2,1H3,(H,24,25
    ,26);
    YYLSSOPTVUREJF-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2cnc(NC[CH](O)c3ccccc3)nc12)
    c4c(Cl)cccc4Cl; CN1c2c(cnc(n2)NCC(c3cccc
    c3)O)CN(C1=O)c4c(cccc4Cl)Cl; Clc1cccc(Cl
    )c1N1Cc2cnc(nc2N(C)C1=O)NCC(O)c1ccccc1;
    CN1C(=O)N(Cc2cnc(NC[C@H](O)c3ccccc3)nc12
    )c4c(Cl)cccc4Cl; CN1c2c(cnc(n2)NC[C@@H](
    c3ccccc3)O)CN(C1=O)c4c(cccc4Cl)Cl    		 3-(2,6-dichlorophenyl)-7-{[(2R)-2-hydroxy-2-phenylethyl]amino}-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    43698
    Y1V    		 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c1-4(3
    -7)2-5(8)6(9)10/h4-5H,2-3
    ,7-8H2,1H3,(H,9,10)/t4-,5
    +/m1/s1;
    SKMVYVWGMUZLIX-UHNVWZDZSA-N    		 C[C@H](C[C@@H](C(=O)O)N)CN; C[C@@H](CN)C
    [C@H](N)C(O)=O; C(O)(=O)C(CC(CN)C)N; CC(
    CC(C(=O)O)N)CN; C[CH](CN)C[CH](N)C(O)=O    		 (4R)-5-amino-L-leucine
    43699
    Y1W    		 2 C25 H27 F N2 O6 InChI=1S/C25H27FN2O6/c1-3
    0-17-3-4-20-18(9-17)25(19
    (26)12-28-20)21(29)10-24-
    33-13-16(14-34-24)27-11-1
    5-2-5-22-23(8-15)32-7-6-3
    1-22/h2-5,8-9,12,16,21,24
    ,27,29H,6-7,10-11,13-14H2
    ,1H3/t16-,21-,24-/m0/s1;
    OWUGLCKBNARAPP-SWDVRCMSSA-N    		 COc1ccc2c(c1)c(c(cn2)F)C(CC3OCC(CO3)NCc4
    ccc5c(c4)OCCO5)O; COc1ccc2ncc(F)c([C@@H]
    (O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)
    c2c1; OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c
    2cc(OC)ccc2ncc1F; COc1ccc2ncc(F)c([CH](O
    )C[CH]3OC[CH](CO3)NCc4ccc5OCCOc5c4)c2c1;
    COc1ccc2c(c1)c(c(cn2)F)[C@H](CC3OCC(CO3
    )NCc4ccc5c(c4)OCCO5)O    		 (1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol
    43700
    Y1X    		 4 C23 H27 Cl F N7 O4 InChI=1S/C23H27ClFN7O4/c1
    -3-36-23(35)32-17-8-12(10
    -28-2)4-6-14(17)19(18(32)
    11-29-22(26)27)31-21(34)2
    0(33)30-13-5-7-15(24)16(2
    5)9-13/h4-9,18-19,28H,3,1
    0-11H2,1-2H3,(H,30,33)(H,
    31,34)(H4,26,27,29)/t18-,
    19+/m1/s1;
    XKEOWEYHUQNCGZ-MOPGFXCFSA-N    		 CCOC(=O)N1c2cc(ccc2C(C1CNC(=N)N)NC(=O)C(
    =O)Nc3ccc(c(c3)F)Cl)CNC; [H]/N=C(/N)\NC[
    C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC)CNC)NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl; CCOC(=O)N1[CH](
    CNC(N)=N)[CH](NC(=O)C(=O)Nc2ccc(Cl)c(F)c
    2)c3ccc(CNC)cc13; Clc1ccc(cc1F)NC(=O)C(=
    O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC)CNC;
    CCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C
    (=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13    		 ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    43701
    Y1Y    		 0 C11 H15 N O5 S InChI=1S/C11H15NO5S/c1-6-
    2-3-9(18-6)11(16)17-5-8(1
    3)7(12)4-10(14)15/h2-3,7-
    8,13H,4-5,12H2,1H3,(H,14,
    15)/t7-,8+/m0/s1;
    KXRRUTLJMZJEOR-JGVFFNPUSA-N    		 Cc1ccc(s1)C(=O)OC[C@H]([C@H](CC(=O)O)N)O
    ; Cc1sc(cc1)C(=O)OC[C@@H](O)[C@@H](N)CC(
    O)=O; Cc1ccc(s1)C(=O)OCC(C(CC(=O)O)N)O;
    Cc1sc(cc1)C(=O)OC[CH](O)[CH](N)CC(O)=O;
    Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O    		 3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
    43702
    Y1Z
    CHEMBL3108801
    ZINC000098209626    		 2 C26 H23 Cl N6 O3 S InChI=1S/C26H23ClN6O3S/c1
    -17-28-29-26-20-7-3-2-6-1
    9(20)25(30-33(17)26)18-10
    -11-23(32-12-14-36-15-13-
    32)22(16-18)31-37(34,35)2
    4-9-5-4-8-21(24)27/h2-11,
    16,31H,12-15H2,1H3;
    WLUMGCPGWDQOSB-UHFFFAOYSA-N    		 Clc1ccccc1S(=O)(=O)Nc5cc(c4nn2c(nnc2C)c3
    ccccc34)ccc5N6CCOCC6; Cc1nnc2n1nc(c3c2cc
    cc3)c4ccc(c(c4)NS(=O)(=O)c5ccccc5Cl)N6CC
    OCC6; Cc1nnc2n1nc(c3ccc(N4CCOCC4)c(N[S](
    =O)(=O)c5ccccc5Cl)c3)c6ccccc26    		 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
    43703
    Y21
    CHEMBL4856594    		 4 C20 H22 F N3 O4 InChI=1S/C20H22FN3O4/c1-1
    0-9-28-17-15-11(6-13(19(2
    6)27)18(25)24(10)15)7-14(
    21)16(17)23-5-2-12(8-23)2
    0(22)3-4-20/h6-7,10,12H,2
    -5,8-9,22H2,1H3,(H,26,27)
    /t10-,12+/m0/s1;
    KUJKUYSIFHKKCZ-CMPLNLGQSA-N    		 C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5
    C=C(C(O)=O)C(=O)N1c25; C[C@H]1COc2c3c(cc
    (c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)
    C(=O)O; CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)
    N)F)C=C(C(=O)N31)C(=O)O; c1(cc4c5c(c1N2C
    CC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C
    )F; C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c
    (F)cc5C=C(C(O)=O)C(=O)N1c25    		 (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
    43704
    Y22
    CHEMBL4576609
    ZINC000219656859    		 2 C18 H11 F6 N3 O2 InChI=1S/C18H11F6N3O2/c19
    -17(20,21)10-3-1-9(2-4-10
    )8-25-15-14(16(28)29)26-1
    2-6-5-11(18(22,23)24)7-13
    (12)27-15/h1-7H,8H2,(H,25
    ,27)(H,28,29);
    FEJSMMIZTOMLEL-UHFFFAOYSA-N    		 c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=
    O)O)C(F)(F)F; OC(=O)c1nc2ccc(cc2nc1NCc3c
    cc(cc3)C(F)(F)F)C(F)(F)F; FC(F)(F)c1ccc(
    cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F    		 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
    43705
    Y23    		 1 C25 H22 Cl N5 O InChI=1S/C25H22ClN5O/c26-
    19-5-7-23-22(11-19)21-9-1
    0-30(25(32)8-6-20-13-28-1
    6-29-20)15-24(21)31(23)14
    -18-3-1-17(12-27)2-4-18/h
    1-5,7,11,13,16H,6,8-10,14
    -15H2,(H,28,29);
    WFAGAJXFSDAQQY-UHFFFAOYSA-N    		 Clc1ccc2n(Cc3ccc(cc3)C#N)c4CN(CCc4c2c1)C
    (=O)CCc5[nH]cnc5; N#Cc1ccc(cc1)Cn1c2ccc(
    Cl)cc2c2CCN(Cc12)C(=O)CCc1cnc[NH]1; c1cc
    (ccc1Cn2c3ccc(cc3c4c2CN(CC4)C(=O)CCc5cnc
    [nH]5)Cl)C#N    		 4-({6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile
    43706
    Y24    		 1 C30 H47 N5 O5 InChI=1S/C30H47N5O5/c1-22
    (32-14-3-8-27(32)37)19-24
    (34-16-5-10-29(34)39)21-2
    5(35-17-6-11-30(35)40)20-
    23(33-15-4-9-28(33)38)12-
    18-31-13-2-7-26(31)36/h22
    -25H,2-21H2,1H3/t22-,23-,
    24+,25+/m1/s1;
    NCEAZVHIMHJKAN-NGSHPTGOSA-N    		 CC(CC(CC(CC(CCN1CCCC1=O)N2CCCC2=O)N3CCCC
    3=O)N4CCCC4=O)N5CCCC5=O; C[C@H](C[C@@H](
    C[C@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3C
    CCC3=O)N4CCCC4=O)N5CCCC5=O; C[CH](C[CH](
    C[CH](C[CH](CCN1CCCC1=O)N2CCCC2=O)N3CCCC
    3=O)N4CCCC4=O)N5CCCC5=O; CC(N1CCCC1=O)CC
    (CC(CC(N2CCCC2=O)CCN3CCCC3=O)N4C(=O)CCC4
    )N5CCCC5=O    		 1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)
    43707
    Y25    		 2 C5 H4 Cl N O InChI=1S/C5H4ClNO/c6-4-1-
    5(8)3-7-2-4/h1-3,8H;
    TUIDQYRZDZRHPQ-UHFFFAOYSA-N    		 c1c(cncc1Cl)O; Oc1cncc(Cl)c1 5-chloropyridin-3-ol
    43708
    Y26    		 4 C24 H29 Cl F N7 O4 InChI=1S/C24H29ClFN7O4/c1
    -3-8-37-24(36)33-18-9-13(
    11-29-2)4-6-15(18)20(19(3
    3)12-30-23(27)28)32-22(35
    )21(34)31-14-5-7-16(25)17
    (26)10-14/h4-7,9-10,19-20
    ,29H,3,8,11-12H2,1-2H3,(H
    ,31,34)(H,32,35)(H4,27,28
    ,30)/t19-,20+/m1/s1;
    YVEFINLMFLWNTD-UXHICEINSA-N    		 [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(
    =O)OCCC)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl;
    CCCOC(=O)N1[CH](CNC(N)=N)[CH](NC(=O)C(=
    O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13; Clc1c
    cc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=
    N)N)C(=O)OCCC)CNC; CCCOC(=O)N1[C@H](CNC(
    N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)
    c3ccc(CNC)cc13; CCCOC(=O)N1c2cc(ccc2C(C1
    CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC    		 propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    43709
    Y27
    CHEMBL559147
    DB08756    		 6 C14 H21 N3 O InChI=1S/C14H21N3O/c1-10(
    15)11-2-4-12(5-3-11)14(18
    )17-13-6-8-16-9-7-13/h6-1
    2H,2-5,15H2,1H3,(H,16,17,
    18)/t10-,11-,12-/m1/s1;
    IYOZTVGMEWJPKR-IJLUTSLNSA-N    		 C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N; C[CH]
    (N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2; CC(C1
    CCC(CC1)C(=O)Nc2ccncc2)N; O=C(Nc1ccncc1)
    C2CCC(C(N)C)CC2; C[C@@H](N)[C@H]1CC[C@@H
    ](CC1)C(=O)Nc2ccncc2    		 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
    43710
    Y28
    CHEMBL591689
    ZINC000045337729    		 2 C18 H17 N O6 InChI=1S/C18H17NO6/c20-16
    (18(23)24)19-15(17(21)22)
    10-12-6-8-14(9-7-12)25-11
    -13-4-2-1-3-5-13/h1-9,15H
    ,10-11H2,(H,19,20)(H,21,2
    2)(H,23,24)/t15-/m1/s1;
    XBNMVIZFMMWMFD-OAHLLOKOSA-N    		 O=C(O)C(=O)NC(C(=O)O)Cc2ccc(OCc1ccccc1)c
    c2; c1ccc(cc1)COc2ccc(cc2)CC(C(=O)O)NC(=
    O)C(=O)O; OC(=O)[CH](Cc1ccc(OCc2ccccc2)c
    c1)NC(=O)C(O)=O; OC(=O)[C@@H](Cc1ccc(OCc
    2ccccc2)cc1)NC(=O)C(O)=O; c1ccc(cc1)COc2
    ccc(cc2)C[C@H](C(=O)O)NC(=O)C(=O)O    		 O-benzyl-N-(carboxycarbonyl)-D-tyrosine;
    (2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
    43711
    Y29    		 1 C13 H12 Cl N5 O InChI=1S/C13H12ClN5O/c1-1
    8-10-7-15-12(17-11(10)19(
    2)13(18)20)16-9-5-3-8(14)
    4-6-9/h3-7H,1-2H3,(H,15,1
    6,17);
    YVZNBVGHWAPOQZ-UHFFFAOYSA-N    		 CN1c2cnc(nc2N(C1=O)C)Nc3ccc(cc3)Cl; CN1C
    (=O)N(C)c2nc(Nc3ccc(Cl)cc3)ncc12; Clc1cc
    c(cc1)Nc1ncc2c(n1)N(C)C(=O)N2C    		 2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one
    43712
    Y2A    		 5 C6 H9 O10 P InChI=1S/C6H9O10P/c7-3(8)
    1-6(12,5(10)11)2-4(9)16-1
    7(13,14)15/h12H,1-2H2,(H,
    7,8)(H,10,11)(H2,13,14,15
    )/t6-/m0/s1;
    RAAPFOXFYNTKEB-LURJTMIESA-N    		 OC(=O)C[C@](O)(CC(=O)O[P](O)(O)=O)C(O)=O
    ; C(C(CC(=O)OP(O)(O)=O)(C(=O)O)O)C(O)=O;
    C(C(=O)O)C(CC(=O)OP(=O)(O)O)(C(=O)O)O;
    OC(=O)C[C](O)(CC(=O)O[P](O)(O)=O)C(O)=O;
    C(C(=O)O)[C@](CC(=O)OP(=O)(O)O)(C(=O)O)
    O    		 (2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
    43713
    Y2B
    CHEMBL2332793
    ZINC000095588474    		 2 C22 H29 F N4 O InChI=1S/C22H29FN4O/c1-14
    -7-18(27-22(24)8-14)10-16
    -12-25-13-21(16)28-6-5-26
    -20-11-19(20)15-3-2-4-17(
    23)9-15/h2-4,7-9,16,19-21
    ,25-26H,5-6,10-13H2,1H3,(
    H2,24,27)/t16-,19-,20+,21
    +/m1/s1;
    OPKCBCPSRYBLIJ-DBOLQNLKSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4
    )F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[
    CH]3c4cccc(F)c4)c1; Fc1cccc(c1)C4CC4NCCO
    C2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)N)
    C[C@@H]2CNC[C@@H]2OCCN[C@H]3C[C@@H]3c4cc
    cc(c4)F; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OC
    CN[C@H]3C[C@@H]3c4cccc(F)c4)c1    		 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    43714
    Y2C    		 2 C5 H4 Cl2 N2 InChI=1S/C5H4Cl2N2/c6-3-1
    -9-2-4(7)5(3)8/h1-2H,(H2,
    8,9);
    ISIQAMHROGZHOV-UHFFFAOYSA-N    		 c1c(c(c(cn1)Cl)N)Cl; Clc1cncc(Cl)c1N; Nc
    1c(Cl)cncc1Cl    		 3,5-dichloropyridin-4-amine
    43715
    Y2D    		 2 C22 H20 F3 N5 O2 InChI=1S/C22H20F3N5O2/c1-
    2-21(31)29-12-19(30-11-18
    (27-28-30)16-4-3-9-26-10-
    16)20(13-29)32-14-15-5-7-
    17(8-6-15)22(23,24)25/h2-
    11,19-20H,1,12-14H2/t19-,
    20-/m1/s1;
    AZGCPBIUNCLWPF-WOJBJXKFSA-N    		 C=CC(=O)N1CC(C(C1)OCc2ccc(cc2)C(F)(F)F)n
    3cc(nn3)c4cccnc4; C=CC(=O)N1C[C@H]([C@@H
    ](C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4ccc
    nc4; FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3
    cc(nn3)c4cccnc4)C(=O)C=C)cc1; c1cc(C(F)(
    F)F)ccc1COC2C(CN(C2)C(\C=C)=O)n3cc(nn3)c
    4cccnc4; FC(F)(F)c1ccc(CO[CH]2CN(C[CH]2n
    3cc(nn3)c4cccnc4)C(=O)C=C)cc1    		 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one;
    1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
    43716
    Y2E    		 4 C24 H26 Cl F4 N7 O4 InChI=1S/C24H26ClF4N7O4/c
    1-32-10-12-2-4-14-17(8-12
    )36(23(39)40-7-6-24(27,28
    )29)18(11-33-22(30)31)19(
    14)35-21(38)20(37)34-13-3
    -5-15(25)16(26)9-13/h2-5,
    8-9,18-19,32H,6-7,10-11H2
    ,1H3,(H,34,37)(H,35,38)(H
    4,30,31,33)/t18-,19+/m1/s
    1;
    PUALTKTUZNGQRL-MOPGFXCFSA-N    		 CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[CH](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1;
    [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C
    (=O)OCCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2cc
    c(cc2N(C1CNC(=N)N)C(=O)OCCC(F)(F)F)CNC;
    CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCCC(F)(F)F; CNCc1
    ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C
    @@H](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1    		 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    43717
    Y2F
    ZINC000095587214    		 2 C22 H31 F N4 O InChI=1S/C22H31FN4O/c1-15
    -8-20(27-22(24)9-15)12-18
    -13-25-14-21(18)28-7-6-26
    -16(2)10-17-4-3-5-19(23)1
    1-17/h3-5,8-9,11,16,18,21
    ,25-26H,6-7,10,12-14H2,1-
    2H3,(H2,24,27)/t16-,18+,2
    1-/m0/s1;
    AUSIEXNWJKDTQY-CDXJDZJCSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@
    H](C)Cc3cccc(c3)F; Cc1cc(nc(c1)N)CC2CNCC
    2OCCNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c
    1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; C[C@
    @H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3c
    c(C)cc(N)n3; Fc1cccc(c1)CC(NCCOC2C(CNC2)
    Cc3nc(N)cc(c3)C)C    		 6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    43718
    Y2G
    ZINC000069537964    		 1 C14 H21 N3 O4 InChI=1S/C14H21N3O4/c1-11
    -3-4-12(21-11)13(18)16-6-
    8-17(9-7-16)14(19)15-5-10
    -20-2/h3-4H,5-10H2,1-2H3,
    (H,15,19);
    JJPYFJYYNVUAAE-UHFFFAOYSA-N    		 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCCOC; COC
    CNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2; N2(CCN
    (C(=O)c1ccc(o1)C)CC2)C(NCCOC)=O    		 N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
    43719
    Y2H    		 1 C26 H29 N7 O2 InChI=1S/C26H29N7O2/c1-31
    -14-12-21(13-15-31)28-24(
    34)19-8-10-20(11-9-19)29-
    25-27-16-22-23(30-25)32(2
    )26(35)33(22)17-18-6-4-3-
    5-7-18/h3-11,16,21H,12-15
    ,17H2,1-2H3,(H,28,34)(H,2
    7,29,30);
    UGLOBKNDLOPVQW-UHFFFAOYSA-N    		 CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3ncc4c(n3)N
    (C(=O)N4Cc5ccccc5)C; CN1CCC(NC(=O)c2ccc(
    Nc3nc4N(C)C(=O)N(Cc5ccccc5)c4cn3)cc2)CC1
    ; CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc4N(Cc5ccc
    cc5)C(=O)N(C)c4n3)cc2    		 4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
    43720
    Y2I    		 1 C30 H36 N6 O2 InChI=1S/C30H36N6O2/c1-20
    -6-9-28(38-11-10-34(3)4)1
    5-29(20)30(37)33-21(2)22-
    12-23(25-16-31-35(5)18-25
    )14-24(13-22)26-17-32-36(
    19-26)27-7-8-27/h6,9,12-1
    9,21,27H,7-8,10-11H2,1-5H
    3,(H,33,37);
    IVASDCDNDJPYPH-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)
    C4CC4)c5cnn(c5)C)OCCN(C)C; Cc1ccc(cc1C(=
    O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5c
    nn(c5)C)OCCN(C)C; C[C@@H](NC(=O)c1cc(OCC
    N(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5
    cnn(C)c5; CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C
    )c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1; C
    [CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c
    2)c3cnn(c3)C4CC4)c5cnn(C)c5    		 N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    43721
    Y2J    		 1 C13 H18 Cl N3 O4 InChI=1S/C13H18ClN3O4/c1-
    20-9-4-15-13(19)17-7-5-16
    (6-8-17)12(18)10-2-3-11(1
    4)21-10/h2-3H,4-9H2,1H3,(
    H,15,19);
    VHIWNIAUJINVEH-UHFFFAOYSA-N    		 COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2; CO
    CCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl; N2(C
    CN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O    		 4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
    43722
    Y2K    		 4 C23 H24 Cl F4 N7 O4 InChI=1S/C23H24ClF4N7O4/c
    1-31-8-11-2-4-13-16(6-11)
    35(22(38)39-10-23(26,27)2
    8)17(9-32-21(29)30)18(13)
    34-20(37)19(36)33-12-3-5-
    14(24)15(25)7-12/h2-7,17-
    18,31H,8-10H2,1H3,(H,33,3
    6)(H,34,37)(H4,29,30,32)/
    t17-,18+/m1/s1;
    ZQTHNGZNKSRWJH-MSOLQXFVSA-N    		 CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[CH](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1;
    CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCC(F)(F)F; [H]/N=
    C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC
    (F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl;
    CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F
    )c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2
    c1; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2
    N(C1CNC(=N)N)C(=O)OCC(F)(F)F)CNC    		 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    43723
    Y2L    		 2 C14 H14 F3 N7 O2 InChI=1S/C14H14F3N7O2/c1-
    8-18-22-24(21-8)6-9-5-10(
    14(15,16)17)3-4-11(9)26-7
    -12-19-20-13(25)23(12)2/h
    3-5H,6-7H2,1-2H3,(H,20,25
    );
    KCJQOLUHLQCUST-UHFFFAOYSA-N    		 FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)OCC1=NNC(
    =O)N1C; CN1C(=O)NN=C1COc2ccc(cc2Cn3nnc(C
    )n3)C(F)(F)F; Cc1nnn(n1)Cc2cc(ccc2OCC3=N
    NC(=O)N3C)C(F)(F)F    		 4-methyl-5-({2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
    43724
    Y2M    		 1 C15 H21 N3 O3 InChI=1S/C15H21N3O3/c1-11
    -2-5-13(21-11)14(19)17-6-
    8-18(9-7-17)15(20)16-10-1
    2-3-4-12/h2,5,12H,3-4,6-1
    0H2,1H3,(H,16,20);
    ZXYKAGVWWGHBFN-UHFFFAOYSA-N    		 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3; N
    3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3;
    Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3    		 N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
    43725
    Y2N    		 1 C27 H31 N5 O2 S InChI=1S/C27H31N5O2S/c1-1
    8-6-7-24(34-9-8-31(3)4)13
    -25(18)27(33)30-19(2)20-1
    0-21(23-14-29-32(5)16-23)
    12-22(11-20)26-15-28-17-3
    5-26/h6-7,10-17,19H,8-9H2
    ,1-5H3,(H,30,33);
    HGOCITQKFLPHLS-UHFFFAOYSA-N    		 CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c
    1)c1cncs1)c1cn(C)nc1; C[CH](NC(=O)c1cc(O
    CCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4sc
    nc4; Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cn
    cs3)c4cnn(c4)C)OCCN(C)C; Cc1ccc(cc1C(=O)
    N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)O
    CCN(C)C; C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc
    1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4    		 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
    43726
    Y2O    		 4 C28 H29 Cl F N7 O4 InChI=1S/C28H29ClFN7O4/c1
    -33-13-17-7-9-19-22(11-17
    )37(28(40)41-15-16-5-3-2-
    4-6-16)23(14-34-27(31)32)
    24(19)36-26(39)25(38)35-1
    8-8-10-20(29)21(30)12-18/
    h2-12,23-24,33H,13-15H2,1
    H3,(H,35,38)(H,36,39)(H4,
    31,32,34)/t23-,24+/m1/s1;
    JMHDRQIIOQZAQE-RPWUZVMVSA-N    		 CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCc4ccccc4; CNCc1c
    cc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@
    @H](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1; Clc
    1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC
    (=N)N)C(=O)OCc1ccccc1)CNC; [H]/N=C(/N)\N
    C[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3ccccc3
    )CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl; CNCc1c
    cc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH]
    (CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1    		 benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    43727
    Y2P
    CHEMBL4787599    		 4 C29 H27 F5 N6 O4 InChI=1S/C29H27F5N6O4/c1-
    16(29(32,33)34)39(12-17-3
    -6-20(30)7-4-17)25(42)15-
    40-26(43)28(37-27(40)44)1
    0-23(31)21-9-18(5-8-22(21
    )28)19-11-36-38(13-19)14-
    24(41)35-2/h3-9,11,13,16,
    23H,10,12,14-15H2,1-2H3,(
    H,35,41)(H,37,44)/t16-,23
    +,28-/m0/s1;
    SWXCHCQCWFXILM-DAXQEMQKSA-N    		 N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)
    F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)
    F)=O; C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(
    =O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cn
    n(c5)CC(=O)NC)F)NC2=O; CC(C(F)(F)F)N(Cc1
    ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4)
    c5cnn(c5)CC(=O)NC)F)NC2=O; CNC(=O)Cn1cc(
    cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(=
    O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O; C
    NC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]
    34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)
    C(F)(F)F)C4=O    		 2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide
    43728
    Y2Q    		 1 C22 H22 Cl2 N4 O3 S InChI=1S/C22H22Cl2N4O3S/c
    23-17-5-13(6-18(24)10-17)
    3-4-32(30,31)19-7-15-11-2
    8(12-16(15)8-19)22(29)14-
    1-2-20-21(9-14)26-27-25-2
    0/h1-2,5-6,9-10,15-16,19H
    ,3-4,7-8,11-12H2,(H,25,26
    ,27);
    WHPLZWPELMTYQP-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1)CCS(=O)(=O)C1CC2CN(CC2C1
    )C(=O)c1cc2nn[NH]c2cc1; Clc1cc(Cl)cc(CC[
    S](=O)(=O)C2C[CH]3CN(C[CH]3C2)C(=O)c4ccc
    5[nH]nnc5c4)c1; c1cc2c(cc1C(=O)N3CC4CC(C
    C4C3)S(=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2
    ; c1cc2c(cc1C(=O)N3C[C@H]4CC(C[C@H]4C3)S
    (=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2; Clc1
    cc(Cl)cc(CC[S](=O)(=O)C2C[C@H]3CN(C[C@H]
    3C2)C(=O)c4ccc5[nH]nnc5c4)c1    		 (1H-benzotriazol-5-yl)[(3aR,5r,6aS)-5-[2-(3,5-dichlorophenyl)ethanesulfonyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methanone
    43729
    Y2R    		 1 C29 H33 N3 O2 S2 InChI=1S/C29H33N3O2S2/c1-
    19-7-8-24(34-12-11-32(3)4
    )17-26(19)29(33)31-20(2)2
    1-14-22(27-6-5-13-35-27)1
    6-23(15-21)28-10-9-25(18-
    30)36-28/h5-10,13-17,20H,
    11-12,18,30H2,1-4H3,(H,31
    ,33);
    LNRHXFDDRMUVPS-UHFFFAOYSA-N    		 NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O)
    c1cc(OCCN(C)C)ccc1C; Cc1ccc(cc1C(=O)NC(C
    )c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C
    ; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3c
    cc(s3)CN)c4cccs4)OCCN(C)C; C[CH](NC(=O)c
    1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc
    3)c4sccc4; C[C@@H](NC(=O)c1cc(OCCN(C)C)c
    cc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4    		 N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    43730
    Y2S    		 2 C26 H30 F3 N3 O3 InChI=1S/C26H30F3N3O3/c1-
    30-24(33)13-18-4-3-5-19(1
    2-18)15-32-25(34)22-14-20
    (23(35-2)16-31-22)9-6-17-
    7-10-21(11-8-17)26(27,28)
    29/h3-6,9,12,14,16-17,21H
    ,7-8,10-11,13,15H2,1-2H3,
    (H,30,33)(H,32,34)/b9-6+/
    t17-,21-;
    YBEYBRFOUHYJAL-ZDXIVYMOSA-N    		 CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/
    C=C/C3CCC(CC3)C(F)(F)F; CNC(=O)Cc1cccc(C
    NC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(
    F)F)c(OC)cn2)c1; C(NCc1cc(CC(NC)=O)ccc1)
    (=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)
    (F)F)OC; CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c
    (cn2)OC)C=CC3CCC(CC3)C(F)(F)F; CNC(=O)Cc
    1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F
    )(F)F)c(OC)cn2)c1    		 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide
    43731
    Y2U    		 1 C18 H17 Cl N4 O2 InChI=1S/C18H17ClN4O2/c19
    -12-2-1-10-4-13(5-11(10)3
    -12)21-18-20-6-15-16(22-1
    8)7-23(17(15)24)14-8-25-9
    -14/h1-3,6,13-14H,4-5,7-9
    H2,(H,20,21,22)/t13-/m0/s
    1;
    IRYDHCPYJSJTMH-ZDUSSCGKSA-N    		 Clc1ccc2CC(Cc2c1)Nc1nc2CN(C3COC3)C(=O)c2
    cn1; Clc1ccc2C[CH](Cc2c1)Nc3ncc4C(=O)N(C
    c4n3)C5COC5; Clc1ccc2C[C@H](Cc2c1)Nc3ncc
    4C(=O)N(Cc4n3)C5COC5; c1cc2c(cc1Cl)CC(C2
    )Nc3ncc4c(n3)CN(C4=O)C5COC5; c1cc2c(cc1C
    l)C[C@@H](C2)Nc3ncc4c(n3)CN(C4=O)C5COC5    		 2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}-6-(oxetan-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
    43732
    Y2V    		 1 C13 H16 F3 N3 O3 InChI=1S/C13H16F3N3O3/c1-
    9-2-3-10(22-9)11(20)18-4-
    6-19(7-5-18)12(21)17-8-13
    (14,15)16/h2-3H,4-8H2,1H3
    ,(H,17,21);
    RWJVYBNMCXCYMJ-UHFFFAOYSA-N    		 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
    ; N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O
    )CC2; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(
    F)(F)F    		 4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    43733
    Y2W    		 4 C7 H15 N O6 S InChI=1S/C7H15NO6S/c8-4-1
    -5(9)7(11)6(10)3(4)2-15(1
    2,13)14/h3-7,9-11H,1-2,8H
    2,(H,12,13,14)/t3-,4+,5-,
    6+,7+/m0/s1;
    UVCDOBMNOOKYMK-PJEQPVAWSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)
    CS(=O)(=O)O)N; N[C@@H]1C[C@H](O)[C@@H](O
    )[C@H](O)[C@H]1C[S](O)(=O)=O; C1C(C(C(C(
    C1O)O)O)CS(=O)(=O)O)N; N[CH]1C[CH](O)[CH
    ](O)[CH](O)[CH]1C[S](O)(=O)=O    		 [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid
    43734
    Y2Y    		 0 C7 H13 N O5 InChI=1S/C7H13NO5/c8-4(3-
    7(12)13)5(9)1-2-6(10)11/h
    4-5,9H,1-3,8H2,(H,10,11)(
    H,12,13)/t4-,5+/m0/s1;
    XBEFTDYWKMUVOR-CRCLSJGQSA-N    		 C(CC(=O)O)C(C(CC(=O)O)N)O; N[CH](CC(O)=O
    )[CH](O)CCC(O)=O; NC(CC(O)=O)C(CCC(=O)O)
    O; C(CC(=O)O)[C@H]([C@H](CC(=O)O)N)O; N[
    C@@H](CC(O)=O)[C@H](O)CCC(O)=O    		 (3S,4R)-3-amino-4-hydroxyheptanedioic acid
    43735
    Y2Z    		 1 C19 H16 Cl F3 N4 O4 InChI=1S/C19H16ClF3N4O4/c
    1-9-5-15(30-8-16-25-26-18
    (29)27(16)2)12(7-13(9)20)
    11-6-10(17(24)28)3-4-14(1
    1)31-19(21,22)23/h3-7H,8H
    2,1-2H3,(H2,24,28)(H,26,2
    9);
    ACIBSLCLVXIHRD-UHFFFAOYSA-N    		 CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cc(ccc3O
    C(F)(F)F)C(N)=O; Cc1cc(c(cc1Cl)c2cc(ccc2
    OC(F)(F)F)C(=O)N)OCC3=NNC(=O)N3C; NC(=O)
    c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(OC
    (F)(F)F)cc1    		 (1P)-5'-chloro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-6-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide
    43736
    Y3
    CHEMBL144613
    ZINC000001621007    		 3 C12 H11 N O8 S2 InChI=1S/C12H11NO8S2/c1-6
    (14)13-10-4-8(22(16,17)18
    )2-7-3-9(23(19,20)21)5-11
    (15)12(7)10/h2-5,15H,1H3,
    (H,13,14)(H,16,17,18)(H,1
    9,20,21);
    DACUJXBUANTBKE-UHFFFAOYSA-N    		 CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)
    [S](O)(=O)=O; CC(=O)Nc1cc(cc2c1c(cc(c2)S
    (=O)(=O)O)O)S(=O)(=O)O; O=S(=O)(O)c1cc(N
    C(=O)C)c2c(c1)cc(cc2O)S(=O)(=O)O    		 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID
    43737
    Y30
    CHEMBL4447592
    ZINC000169348043    		 1 C30 H29 Cl2 N3 O5 InChI=1S/C30H29Cl2N3O5/c1
    -30(2,3)34-28(37)27(25-23
    -13-10-21(32)14-24(23)33-
    26(25)29(38)39)35(17-36)1
    5-18-6-11-22(12-7-18)40-1
    6-19-4-8-20(31)9-5-19/h4-
    14,17,27,33H,15-16H2,1-3H
    3,(H,34,37)(H,38,39)/t27-
    /m0/s1;
    PESUUIPTWNTJKA-MHZLTWQESA-N    		 CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)
    Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O; CC(C
    )(C)NC(=O)[CH](N(Cc1ccc(OCc2ccc(Cl)cc2)c
    c1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; Clc
    1ccc(cc1)COc2ccc(cc2)CN(C=O)C(c4c3ccc(Cl
    )cc3nc4C(=O)O)C(=O)NC(C)(C)C; CC(C)(C)NC
    (=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C
    =O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; CC(C)(C
    )NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl
    )N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O    		 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
    43738
    Y31
    CHEMBL247336
    ZINC000000039490    		 1 C6 H4 Br N O2 InChI=1S/C6H4BrNO2/c7-5-1
    -4(6(9)10)2-8-3-5/h1-3H,(
    H,9,10);
    FQIUCPGDKPXSLL-UHFFFAOYSA-N    		 OC(=O)c1cncc(Br)c1; c1c(cncc1Br)C(=O)O;
    c1(Br)cc(cnc1)C(O)=O    		 5-bromopyridine-3-carboxylic acid
    43739
    Y32    		 2 C18 H18 N2 O5 InChI=1S/C18H18N2O5/c19-1
    6(21)10-9-15(18(23)24)20-
    17(22)12-5-4-8-14(11-12)2
    5-13-6-2-1-3-7-13/h1-8,11
    ,15H,9-10H2,(H2,19,21)(H,
    20,22)(H,23,24)/t15-/m0/s
    1;
    MLMXIRRYCOORCS-HNNXBMFYSA-N    		 NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)
    C(O)=O; c1ccc(cc1)Oc2cccc(c2)C(=O)NC(CCC
    (=O)N)C(=O)O; c1ccc(cc1)Oc2cccc(c2)C(=O)
    N[C@@H](CCC(=O)N)C(=O)O; NC(=O)CC[CH](NC
    (=O)c1cccc(Oc2ccccc2)c1)C(O)=O    		 (2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid
    43740
    Y33    		 27 C17 H27 N3 O6 S InChI=1S/C17H27N3O6S/c1-8
    (21)12(15(23)24)17(2)6-11
    (13(19-17)16(25)26)27-9-5
    -10(18-7-9)14(22)20(3)4/h
    8-10,12,18-19,21H,5-7H2,1
    -4H3,(H,23,24)(H,25,26)/t
    8-,9+,10+,12+,17-/m1/s1;
    VXMSHTHJORSDKD-YTOYJYLESA-N    		 CC(C(C(=O)O)C1(CC(=C(N1)C(=O)O)SC2CC(NC2
    )C(=O)N(C)C)C)O; C[C@@H](O)[C@@H](C(O)=O
    )[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@
    H](C2)C(=O)N(C)C; CC1(CC(SC2CC(NC2)C(=O)
    N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O; C[C@H
    ]([C@@H](C(=O)O)[C@]1(CC(=C(N1)C(=O)O)S[
    C@H]2C[C@H](NC2)C(=O)N(C)C)C)O; C[CH](O)
    [CH](C(O)=O)[C]1(C)CC(=C(N1)C(O)=O)S[CH]
    2CN[CH](C2)C(=O)N(C)C    		 (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
    43741
    Y34
    ZINC000005177765    		 1 C7 H6 O4 S InChI=1S/C7H6O4S/c8-7(9)6
    -5-4(3-12-6)10-1-2-11-5/h
    3H,1-2H2,(H,8,9);
    DCCRIIFBJZOPAV-UHFFFAOYSA-N    		 OC(=O)c1scc2OCCOc12; C2COc1c(csc1C(=O)O)
    O2; c1c2c(c(s1)C(=O)O)OCCO2    		 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
    43742
    Y35    		 2 C44 H46 B N4 O5 InChI=1S/C44H46BN4O5/c46-
    28-30-5-1-7-34(23-30)32-1
    5-19-48(20-16-32)43(50)38
    -11-3-9-36(25-38)37-10-4-
    12-40(26-37)45(52)53-41-1
    4-13-39(27-42(41)54-45)44
    (51)49-21-17-33(18-22-49)
    35-8-2-6-31(24-35)29-47/h
    1-14,23-27,32-33,52H,15-2
    2,28-29,46-47H2/q-1/t45-/
    m1/s1;
    BXWXLCXUQLTPFH-WBVITSLISA-N    		 NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(c3)
    c4cccc(c4)[B-]5(O)Oc6ccc(cc6O5)C(=O)N7CC
    [CH](CC7)c8cccc(CN)c8; NCc1cccc(c1)[C@H]
    2CCN(CC2)C(=O)c3cccc(c3)c4cccc(c4)[B-]5(
    O)Oc6ccc(cc6O5)C(=O)N7CC[C@@H](CC7)c8ccc
    c(CN)c8; [B-]1(Oc2ccc(cc2O1)C(=O)N3CCC(C
    C3)c4cccc(c4)CN)(c5cccc(c5)c6cccc(c6)C(=
    O)N7CCC(CC7)c8cccc(c8)CN)O; O=C(N2CCC(c1
    cc(ccc1)CN)CC2)c3cccc(c3)c4cc(ccc4)[B-]5
    (Oc6c(O5)cc(cc6)C(=O)N7CCC(CC7)c8cc(ccc8
    )CN)O    		 (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-)
    43743
    Y36    		 1 C29 H30 N6 O3 S InChI=1S/C29H30N6O3S/c1-5
    -39(37,38)33-23-16-20(21-
    17-24(30-3)28(36)34(4)19-
    21)18-25-22(23)12-15-35(2
    5)29(2,26-10-6-8-13-31-26
    )27-11-7-9-14-32-27/h6-19
    ,30,33H,5H2,1-4H3;
    LWAOKJXRYBDGOH-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)
    c4ccccn4)C5=CN(C(=O)C(=C5)NC)C; c2(cc(C1
    =CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)
    (c5ncccc5)C)NS(CC)(=O)=O; CC[S](=O)(=O)N
    c1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C
    5=CN(C)C(=O)C(=C5)NC    		 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
    43744
    Y37    		 3 C14 H18 F N2 O7 P InChI=1S/C14H18FN2O7P/c1-
    7-13(18)10(9(4-16-7)6-24-
    25(21,22)23)5-17-12-3-8(1
    4(19)20)2-11(12)15/h3-4,8
    ,11,17-18H,2,5-6H2,1H3,(H
    ,19,20)(H2,21,22,23)/t8-,
    11-/m1/s1;
    YUSFTNIOKSVGAN-LDYMZIIASA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[
    C@H]2F)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(
    CNC2=C[CH](C[CH]2F)C(O)=O)c1O; C1C(C(=CC
    1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F; C
    c1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H
    ]2F)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNC2=CC(CC2F)C(=O)O)O    		 (1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
    43745
    Y38
    CHEMBL3971551
    ZINC000095920991    		 4 C26 H28 N2 O5 S InChI=1S/C26H28N2O5S/c1-1
    9(2)24(26(30)31)28(18-17-
    27-25(29)22-11-7-4-8-12-2
    2)34(32,33)23-15-13-21(14
    -16-23)20-9-5-3-6-10-20/h
    3-16,19,24H,17-18H2,1-2H3
    ,(H,27,29)(H,30,31)/t24-/
    m1/s1;
    BKYHPXRQAHYJBN-XMMPIXPASA-N    		 CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)
    c2ccc(cc2)c3ccccc3)C(O)=O; CC(C)[C@@H](N
    (CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c
    3ccccc3)C(O)=O; O=S(=O)(N(C(C(=O)O)C(C)C
    )CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3; CC
    (C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)
    c2ccc(cc2)c3ccccc3; CC(C)[C@H](C(=O)O)N(
    CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3cc
    ccc3    		 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
    43746
    Y39
    ZINC000060025617    		 3 C13 H24 O2 InChI=1S/C13H24O2/c1-2-3-
    4-5-6-7-8-9-11-10-12(11)1
    3(14)15/h11-12H,2-10H2,1H
    3,(H,14,15)/t11-,12-/m0/s
    1;
    GVGYASDUOPEXET-RYUDHWBXSA-N    		 CCCCCCCCC[C@H]1C[C@@H]1C(O)=O; CCCCCCCCC
    [C@H]1C[C@@H]1C(=O)O; CCCCCCCCCC1CC1C(=O
    )O; CCCCCCCCC[CH]1C[CH]1C(O)=O; O=C(O)C1
    CC1CCCCCCCCC    		 (1S,2S)-2-nonylcyclopropanecarboxylic acid
    43747
    Y3A
    ZINC000263621179    		 5 C22 H26 Cl N3 O5 InChI=1S/C22H26ClN3O5/c23
    -12-19(27)18(11-16-7-3-1-
    4-8-16)26-21(29)14-24-20(
    28)13-25-22(30)31-15-17-9
    -5-2-6-10-17/h1-10,18-19,
    27H,11-15H2,(H,24,28)(H,2
    5,30)(H,26,29)/t18-,19-/m
    0/s1;
    WLEADEPGUSFGIL-OALUTQOASA-N    		 O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O
    )CNC(=O)OCc2ccccc2; O[CH](CCl)[CH](Cc1cc
    ccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2; c1c
    cc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OC
    c2ccccc2; ClCC(O)C(NC(=O)CNC(=O)CNC(=O)O
    Cc1ccccc1)Cc2ccccc2; c1ccc(cc1)C[C@@H]([
    C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc
    2    		 N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide;
    Z-Gly-Gly-Phe-Chloromethyl ketone (bound form)
    43748
    Y3B    		 2 C27 H29 N7 O4 InChI=1S/C27H29N7O4/c1-27
    (2,3)25(36)29-22-8-16(10-
    28)4-5-18(22)15-38-26(37)
    34-13-19-11-33(12-20(19)1
    4-34)24(35)17-6-7-21-23(9
    -17)31-32-30-21/h4-9,19-2
    0H,11-15H2,1-3H3,(H,29,36
    )(H,30,31,32);
    KVEPWXPZENHUEG-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[CH]3CN
    (C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N; CC(
    C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[C@@H]3CN(
    C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N; CC(
    C)(C)C(=O)Nc1cc(ccc1COC(=O)N2CC3CN(CC3C2
    )C(=O)c4ccc5c(c4)nn[nH]5)C#N; CC(C)(C)C(
    =O)Nc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3
    C2)C(=O)c4ccc5c(c4)nn[nH]5)C#N; CC(C)(C)
    C(=O)Nc1cc(C#N)ccc1COC(=O)N1CC2CN(CC2C1)
    C(=O)c1cc2nn[NH]c2cc1    		 [4-cyano-2-(2,2-dimethylpropanamido)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43749
    Y3C    		 1 C22 H23 N3 O5 InChI=1S/C22H23N3O5/c23-1
    9(26)11-10-17(22(29)30)24
    -20(27)18(12-14-6-2-1-3-7
    -14)25-13-15-8-4-5-9-16(1
    5)21(25)28/h1-9,17-18H,10
    -13H2,(H2,23,26)(H,24,27)
    (H,29,30)/t17-,18-/m0/s1;
    HSTLLKBRGCBKBS-ROUUACIJSA-N    		 NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc
    3ccccc3C2=O)C(O)=O; NC(=O)CC[CH](NC(=O)[
    CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O; c1
    ccc(cc1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(
    =O)O)N2Cc3ccccc3C2=O; c1ccc(cc1)CC(C(=O)
    NC(CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O    		 (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid
    43750
    Y3D    		 3 C14 H17 N2 O8 P InChI=1S/C14H17N2O8P/c1-7
    -13(18)10(9(4-15-7)6-24-2
    5(21,22)23)5-16-11-2-8(14
    (19)20)3-12(11)17/h4-5,8,
    11,18H,2-3,6H2,1H3,(H,19,
    20)(H2,21,22,23)/b16-5+/t
    8-,11+/m1/s1;
    XLGFWCHBZWEILL-SNTOBFBISA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2C[C@
    H](CC2=O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(
    O)O)C=NC2CC(CC2=O)C(=O)O)O; [C@H](c1c(cn
    c(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O;
    Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](CC
    2=O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C
    =N[C@H]2C[C@H](CC2=O)C(O)=O)c1O    		 (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid
    43751
    Y3E
    CHEMBL571436
    ZINC000001596410    		 1 C9 H7 N S2 InChI=1S/C9H7NS2/c11-9-10
    -8(6-12-9)7-4-2-1-3-5-7/h
    1-6H,(H,10,11);
    CYCKHTAVNBPQDB-UHFFFAOYSA-N    		 S=C1NC(=CS1)c2ccccc2; S=C1NC(=CS1)c1cccc
    c1; c1ccc(cc1)C2=CSC(=S)N2    		 4-phenyl-1,3-thiazole-2(3H)-thione
    43752
    Y3F    		 2 C27 H25 N5 O3 InChI=1S/C27H25N5O3/c1-35
    -25-10-17(8-15-4-2-3-5-18
    (15)25)27(34)32-13-21-19-
    11-31(12-20(19)22(21)14-3
    2)26(33)16-6-7-23-24(9-16
    )29-30-28-23/h2-10,19-22H
    ,11-14H2,1H3,(H,28,29,30)
    /t19-,20+,21+,22-;
    CJZJFGVPYXRIEF-ZDNVTZCJSA-N    		 COc1cc(cc2ccccc12)C(=O)N3C[CH]4[CH]5CN(C
    [CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6; COc1
    cc(cc2ccccc21)C(=O)N1CC2C(C1)C1CN(CC21)C
    (=O)c1cc2nn[NH]c2cc1; COc1cc(cc2c1cccc2)
    C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3
    )C(=O)c6ccc7c(c6)nn[nH]7; COc1cc(cc2c1cc
    cc2)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(
    c6)nn[nH]7; COc1cc(cc2ccccc12)C(=O)N3C[C
    @H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6cc
    c7[nH]nnc7c6    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
    43753
    Y3G
    CHEMBL355200
    DB03516
    ZINC000000005467    		 12 C6 H4 N2 O2 InChI=1S/C6H4N2O2/c1-2-4-
    3-7-6(10)8-5(4)9/h1,3H,(H
    2,7,8,9,10);
    JOZGNYDSEBIJDH-UHFFFAOYSA-N    		 C#CC=1C(NC(NC=1)=O)=O; C#CC1=CNC(=O)NC1=
    O; O=C1NC=C(C#C)C(=O)N1    		 5-ethynylpyrimidine-2,4(1H,3H)-dione
    43754
    Y3H    		 1 C16 H22 O5 InChI=1S/C16H22O5/c1-6-9-
    20-14(19)16(5)8-7-12(17)1
    1(10-16)13(18)21-15(2,3)4
    /h1,11H,7-10H2,2-5H3/t11-
    ,16-/m0/s1;
    VWWMPCGCVQSEOW-ZBEGNZNMSA-N    		 C[C@@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C
    (=O)OCC#C; CC1(CCC(=O)C(C1)C(=O)OC(C)(C)
    C)C(=O)OCC#C; CC(C)(C)OC(=O)[CH]1C[C](C)
    (CCC1=O)C(=O)OCC#C; CC(C)(C)OC(=O)[C@H]1
    C[C@](C)(CCC1=O)C(=O)OCC#C    		 ~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    43755
    Y3I    		 7 C19 H19 Cl N6 InChI=1S/C19H19ClN6/c1-11
    -5-14(22)9-26(8-11)19-16-
    15(13-4-2-3-12(6-13)7-21)
    17(20)25-18(16)23-10-24-1
    9/h2-4,6,10-11,14H,5,8-9,
    22H2,1H3,(H,23,24,25)/t11
    -,14+/m0/s1;
    BSBZFPBEYMSVPJ-SMDDNHRTSA-N    		 CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc
    (c4)C#N)N; N#Cc1cccc(c1)c1c2c(ncnc2[NH]c
    1Cl)N1CC(C)CC(N)C1; C[C@H]1C[C@H](CN(C1)
    c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N; C
    [CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4c
    ccc(c4)C#N)c23; C[C@H]1C[C@@H](N)CN(C1)c
    2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23    		 (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
    43756
    Y3J
    ZINC000078038700    		 6 C10 H11 F2 N5 O3 InChI=1S/C10H11F2N5O3/c11
    -7(12)6-4(18)5(19)10(20-6
    )17-2-16-3-8(13)14-1-15-9
    (3)17/h1-2,4-7,10,18-19H,
    (H2,13,14,15)/t4-,5-,6-,1
    0+/m0/s1;
    YQLJSFYLQCBEKY-AVGUDYQDSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)N
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C
    @@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)[C@H]
    3C([C@@H]([C@H](O3)C(F)F)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O    		 5,5-DIFLUOROMETHYL ADENOSINE
    43757
    Y3K    		 1 C32 H39 N5 O5 InChI=1S/C32H39N5O5/c1-35
    -28-15-22(4-5-26(28)34-32
    (35)40)30(38)37-17-23-6-1
    0-36(11-7-24(23)18-37)31(
    39)25-14-27(21-2-3-21)33-
    29(16-25)42-19-20-8-12-41
    -13-9-20/h4-5,14-16,20-21
    ,23-24H,2-3,6-13,17-19H2,
    1H3,(H,34,40);
    USOBLGWPXWJKIW-UHFFFAOYSA-N    		 CN1c2cc(ccc2NC1=O)C(=O)N3CC4CCN(CCC4C3)C
    (=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7; O=C1Nc2
    ccc(cc2N1C)C(=O)N1CC2CCN(CCC2C1)C(=O)c1c
    c(OCC2CCOCC2)nc(c1)C1CC1; CN1c2cc(ccc2NC
    1=O)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5
    cc(nc(c5)OCC6CCOCC6)C7CC7; CN1C(=O)Nc2cc
    c(cc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O
    )c5cc(OCC6CCOCC6)nc(c5)C7CC7; CN1C(=O)Nc
    2ccc(cc12)C(=O)N3C[CH]4CCN(CC[CH]4C3)C(=
    O)c5cc(OCC6CCOCC6)nc(c5)C7CC7    		 6-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carbonyl]-1-methyl-1,3-dihydro-2H-benzimidazol-2-one
    43758
    Y3L
    CHEMBL4556783
    ZINC000000568692    		 4 C9 H7 Cl N2 O S InChI=1S/C9H7ClN2OS/c1-5(
    13)11-9-12-7-3-2-6(10)4-8
    (7)14-9/h2-4H,1H3,(H,11,1
    2,13);
    BCQXILHHRAEBLY-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)Cl; CC(=O)Nc1sc2cc
    (Cl)ccc2n1    		 N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
    43759
    Y3M
    ZINC000263620901    		 1 C25 H22 N4 O4 S InChI=1S/C25H22N4O4S/c1-2
    -32-24(31)23-22-13(12-26-
    23)20(21-16(27-22)8-5-9-1
    7(21)30)18-10-11-19(33-18
    )34-25-28-14-6-3-4-7-15(1
    4)29-25/h3-4,6-7,10-12,20
    ,26,30H,2,5,8-9H2,1H3,(H,
    28,29)/t20-/m1/s1;
    POXQKNUAFHJFKI-HXUWFJFHSA-N    		 CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(CCCC3=N
    2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5; CCOC(=O)
    c1[nH]cc2[CH](c3oc(Sc4[nH]c5ccccc5n4)cc3
    )C6=C(O)CCCC6=Nc12; CCOC(=O)c1c2c(c[nH]1
    )C(C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccc
    cc6n5; CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[n
    H]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12; O=C(
    OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n
    2)cccc3)cc4)c5cn6    		 ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
    43760
    Y3N    		 1 C10 H7 F3 N2 O InChI=1S/C10H7F3N2O/c1-6(
    16)15-9-3-2-7(5-14)4-8(9)
    10(11,12)13/h2-4H,1H3,(H,
    15,16);
    OBFBGHKUUCGSPC-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1C(F)(F)F)C#N; O=C(C)Nc1c
    cc(cc1C(F)(F)F)C#N    		 N-[4-cyano-2-(trifluoromethyl)phenyl]acetamide
    43761
    Y3O    		 5 C19 H19 Cl N6 InChI=1S/C19H19ClN6/c1-11
    -5-6-14(22)9-26(11)19-16-
    15(13-4-2-3-12(7-13)8-21)
    17(20)25-18(16)23-10-24-1
    9/h2-4,7,10-11,14H,5-6,9,
    22H2,1H3,(H,23,24,25)/t11
    -,14+/m0/s1;
    IWFMUUASEIUTAN-SMDDNHRTSA-N    		 CC1CCC(CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c
    4)C#N)N; C[CH]1CC[CH](N)CN1c2ncnc3[nH]c(
    Cl)c(c4cccc(c4)C#N)c23; C[C@H]1CC[C@H](C
    N1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N;
    C[C@H]1CC[C@@H](N)CN1c2ncnc3[nH]c(Cl)c(
    c4cccc(c4)C#N)c23; N#Cc1cccc(c1)c1c2c(nc
    nc2[NH]c1Cl)N1CC(N)CCC1C    		 (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
    43762
    Y3P
    ZINC000100066920    		 7 C4 H4 O5 InChI=1S/C4H4O5/c5-2(4(8)
    9)1-3(6)7/h1,5H,(H,6,7)(H
    ,8,9)/b2-1-;
    UWYVPFMHMJIBHE-UPHRSURJSA-N    		 OC(=O)/C=C(O)/C(O)=O; OC(=O)C=C(O)C(O)=O
    ; C(=C(/C(=O)O)\O)\C(=O)O; C(=C(C(=O)O)O
    )C(=O)O    		 (~{Z})-2-oxidanylbut-2-enedioic acid
    43763
    Y3Q    		 1 C15 H17 Cl N2 O2 InChI=1S/C15H17ClN2O2/c1-
    9(2)12-7-13(16)10(3)6-14(
    12)20-8-11-4-5-15(19)18-1
    7-11/h4-7,9H,8H2,1-3H3,(H
    ,18,19);
    AZYUESWVZZCXHD-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)C)OCC2=NNC(=O)C=C2; CC
    (C)c1cc(Cl)c(C)cc1OCC2=NNC(=O)C=C2; CC(C
    )c1cc(Cl)c(C)cc1OCC=1C=CC(=O)NN=1    		 6-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}pyridazin-3(2H)-one
    43764
    Y3R    		 4 C28 H31 N3 O5 S InChI=1S/C28H31N3O5S/c1-3
    -36-27(34)14-13-26(33)31-
    30-25(32)12-11-20-7-4-5-1
    0-24(20)28(35)29-19(2)21-
    8-6-9-22(17-21)23-15-16-3
    7-18-23/h4-10,15-19H,3,11
    -14H2,1-2H3,(H,29,35)(H,3
    0,32)(H,31,33);
    VCEOCCSGIGLDNU-UHFFFAOYSA-N    		 CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C
    @H](C)c2cccc(c2)c3cscc3; CCOC(=O)CCC(=O)
    NNC(=O)CCc1ccccc1C(=O)NC(C)c2cccc(c2)c3c
    csc3; CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(
    =O)N[CH](C)c2cccc(c2)c3cscc3; O=C(OCC)CC
    C(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c
    1)c1ccsc1; CCOC(=O)CCC(=O)NNC(=O)CCc1ccc
    cc1C(=O)N[C@H](C)c2cccc(c2)c3ccsc3    		 ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate
    43765
    Y3S    		 1 C18 H20 F N3 O3 S InChI=1S/C18H20FN3O3S/c1-
    12-11-21(17(23)16-15(19)7
    -10-26-16)8-9-22(12)18(24
    )20-13-3-5-14(25-2)6-4-13
    /h3-7,10,12H,8-9,11H2,1-2
    H3,(H,20,24)/t12-/m1/s1;
    IFZPOZKASMLFRK-GFCCVEGCSA-N    		 CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(cc
    s3)F; COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c
    3sccc3F)cc1; C[C@@H]1CN(CCN1C(=O)Nc2ccc(
    cc2)OC)C(=O)c3c(ccs3)F; COc1ccc(NC(=O)N2
    CCN(C[C@H]2C)C(=O)c3sccc3F)cc1    		 (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide
    43766
    Y3T    		 4 C20 H23 Cl F N3 O3 InChI=1S/C20H23ClFN3O3/c1
    -25(2)10-4-5-19(26)24-17-
    11-13(6-9-18(17)28-3)20(2
    7)23-14-7-8-16(22)15(21)1
    2-14/h6-9,11-12H,4-5,10H2
    ,1-3H3,(H,23,27)(H,24,26);
    VFCRGORDSAIMRG-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c
    2)cc1Cl; CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)
    Nc2ccc(c(c2)Cl)F; COc1ccc(cc1NC(=O)CCCN(
    C)C)C(=O)Nc2ccc(F)c(Cl)c2    		 N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
    43767
    Y3U
    CHEMBL4518549    		 2 C19 H24 N4 O10 S InChI=1S/C19H24N4O10S/c1-
    22-14(25)6-7-23(19(22)29)
    18-16(27)15(26)13(33-18)9
    -32-34(30,31)21-17(28)12(
    20)8-10-2-4-11(24)5-3-10/
    h2-7,12-13,15-16,18,24,26
    -27H,8-9,20H2,1H3,(H,21,2
    8)/t12-,13+,15+,16+,18+/m
    0/s1;
    JZICRHJSYJTEMP-IQNGCQKYSA-N    		 CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)
    NC(=O)C(Cc3ccc(cc3)O)N)O)O; CN1C(=O)C=CN
    (C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=
    O)(=O)NC(=O)[C@H](Cc3ccc(cc3)O)N)O)O; CN
    1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC
    (=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]
    2O)C1=O; CN1C(=O)C=CN([CH]2O[CH](CO[S](=
    O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[
    CH]2O)C1=O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-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
    43768
    Y3V    		 1 C16 H24 N4 O2 InChI=1S/C16H24N4O2/c1-12
    -11-19(15(21)14-4-3-7-18(
    14)2)8-9-20(12)16(22)17-1
    0-13-5-6-13/h3-4,7,12-13H
    ,5-6,8-11H2,1-2H3,(H,17,2
    2)/t12-/m0/s1;
    XDZATLOJFOESFE-LBPRGKRZSA-N    		 C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3
    C; N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C
    )C3; CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3
    C; C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn
    3C    		 (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
    43769
    Y3W    		 1 C18 H28 O3 InChI=1S/C18H28O3/c1-12-1
    0-13(2)15(14(19)11-12)18(
    6,7)8-9-21-16(20)17(3,4)5
    /h10-11,19H,8-9H2,1-7H3;
    XFXNKKKDMPDWOX-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)O)C(C)(C)CCOC(=O)C(C)(C)C)C
    ; Oc1cc(C)cc(C)c1C(C)(C)CCOC(=O)C(C)(C)C
    ; Cc1cc(C)c(c(O)c1)C(C)(C)CCOC(=O)C(C)(C
    )C    		 3-(2-hydroxy-4,6-dimethylphenyl)-3-methylbutyl 2,2-dimethylpropanoate
    43770
    Y3Y    		 1 C14 H21 N3 O3 S InChI=1S/C14H21N3O3S/c1-1
    1-10-16(13(18)12-4-3-9-21
    -12)6-7-17(11)14(19)15-5-
    8-20-2/h3-4,9,11H,5-8,10H
    2,1-2H3,(H,15,19)/t11-/m1
    /s1;
    PMIQPYIXNLYXTF-LLVKDONJSA-N    		 C[C@@H]1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2;
    COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2; C
    C1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2; COCCNC
    (=O)N1CCN(C[CH]1C)C(=O)c2sccc2    		 (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
    43771
    Y3Z    		 16 C26 H21 N O10 S2 InChI=1S/C26H21NO10S2/c28
    -20-6-5-16(9-21(20)29)38(
    34,35)15-3-1-14(2-4-15)7-
    8-27-19-12-24(32)22(30)10
    -17(19)18-11-23(31)25(33)
    13-26(18)39(27,36)37/h1-6
    ,9-13,28-33H,7-8H2;
    FDEWFIPCMCTXMT-UHFFFAOYSA-N    		 Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)
    c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2; c1c
    c(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)
    O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O; Oc1cc(c
    cc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)c
    c2c2cc(O)c(O)cc2S1(=O)=O    		 (10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
    43772
    Y40    		 1 C28 H28 N6 O4 InChI=1S/C28H28N6O4/c1-37
    -8-9-38-26-11-25(29-22-5-
    3-2-4-17(22)26)28(36)34-1
    4-20-18-12-33(13-19(18)21
    (20)15-34)27(35)16-6-7-23
    -24(10-16)31-32-30-23/h2-
    7,10-11,18-21H,8-9,12-15H
    2,1H3,(H,30,31,32);
    VIHUOEBIQGAKKA-UHFFFAOYSA-N    		 COCCOc1cc(nc2c1cccc2)C(=O)N3CC4C5CN(CC5C
    4C3)C(=O)c6ccc7c(c6)nn[nH]7; COCCOc1cc(n
    c2c1cccc2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H
    ]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7; COCC
    Oc1cc(nc2ccccc12)C(=O)N3C[CH]4[CH]5CN(C[
    CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6; COCCO
    c1cc(nc2ccccc12)C(=O)N1CC2C3CN(CC3C2C1)C
    (=O)c1cc2nn[NH]c2cc1; COCCOc1cc(nc2ccccc
    12)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]
    4C3)C(=O)c6ccc7[nH]nnc7c6    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(2-methoxyethoxy)quinolin-2-yl]methanone
    43773
    Y41    		 2 C20 H20 N2 O InChI=1S/C20H20N2O/c1-13-
    16(10-6-12-19(13)21)20(23
    )22-14(2)17-11-5-8-15-7-3
    -4-9-18(15)17/h3-12,14H,2
    1H2,1-2H3,(H,22,23)/t14-/
    m1/s1;
    PZEBTCMUWPLVEX-CQSZACIVSA-N    		 C[C@@H](NC(=O)c1cccc(N)c1C)c2cccc3ccccc2
    3; Cc1c(cccc1N)C(=O)N[C@H](C)c2cccc3c2cc
    cc3; O=C(c1cccc(N)c1C)NC(C)c2cccc3c2cccc
    3; Cc1c(cccc1N)C(=O)NC(C)c2cccc3c2cccc3;
    C[CH](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23    		 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    43774
    Y43
    ZINC000008217141    		 2 C10 H15 N4 O13 P3 InChI=1S/C10H15N4O13P3/c1
    5-5-1-7(14-4-13-8-9(14)11
    -3-12-10(8)16)25-6(5)2-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h3-7,15H,1-2H
    2,(H,20,21)(H,22,23)(H,11
    ,12,16)(H2,17,18,19)/t5-,
    6+,7+/m0/s1;
    UFJPAQSLHAGEBL-RRKCRQDMSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; O[C@H]
    1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; c1nc2c(
    n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)NC=NC2=O; c1nc2c(n1C3CC
    (C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC
    =NC2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1O
    C(CC1O)n1cnc2c1NC=NC2=O    		 2'-deoxyinosine 5'-triphosphate
    43775
    Y44    		 1 C16 H18 N4 O2 S InChI=1S/C16H18N4O2S/c21-
    15(14-4-2-10-23-14)19-6-8
    -20(9-7-19)16(22)18-12-13
    -3-1-5-17-11-13/h1-5,10-1
    1H,6-9,12H2,(H,18,22);
    QWTHOPVYVVYMKH-UHFFFAOYSA-N    		 O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3; N
    (Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O;
    c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3    		 N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
    43776
    Y45    		 3 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)7(17)9(11(19)23-3
    )25-27(21,22)26-10-8(18)6
    (16)4(2-14)24-12(10)20/h3
    -20H,1-2H2,(H,21,22)/t3-,
    4-,5-,6-,7+,8+,9-,10-,11+
    ,12+/m1/s1;
    DCDHSOINTWUWCZ-NCFXGAEVSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    P(=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@
    H]2O)CO)O)O)O)O)O; OC[CH]1O[CH](O)[CH](O
    [P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[
    CH]2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP
    (=O)(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; OC[C@
    H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@@
    H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](
    O)[C@@H]1O    		 Agrocinopine D-like (C2-C2 linked;
    with two alpha-D-glucopyranoses);
    Agrocinopine D-like;
    bis[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    D-glucose-2-phosphate-2-glucose
    43777
    Y46
    ZINC000095920862    		 4 C17 H16 N4 O4 S InChI=1S/C17H16N4O4S/c18-
    15-14(20-26(24,25)13-9-5-
    2-6-10-13)16(22)19-17(23)
    21(15)11-12-7-3-1-4-8-12/
    h1-10,20H,11,18H2,(H,19,2
    2,23);
    VEUJHCYBBDYKBP-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c
    3ccccc3)N; NC1=C(N[S](=O)(=O)c2ccccc2)C(
    =O)NC(=O)N1Cc3ccccc3; O=S(=O)(c1ccccc1)N
    C2=C(N)N(C(=O)NC2=O)Cc3ccccc3    		 N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE
    43778
    Y47    		 1 C17 H20 N4 O3 InChI=1S/C17H20N4O3/c1-13
    -4-5-15(24-13)16(22)20-7-
    9-21(10-8-20)17(23)19-12-
    14-3-2-6-18-11-14/h2-6,11
    H,7-10,12H2,1H3,(H,19,23);
    HGHNCKMHUMBNIY-UHFFFAOYSA-N    		 N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)
    =O; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cc
    cnc3; Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3
    cccnc3    		 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
    43779
    Y48    		 1 C21 H28 F3 N3 O8 S InChI=1S/C21H28F3N3O8S/c1
    -10(2)5-16(27-21(31)35-9-
    12-6-14(23)15(24)8-13(12)
    22)19(29)26-17(20(30)36(3
    2,33)34)7-11-3-4-25-18(11
    )28/h6,8,10-11,16-17,20,3
    0H,3-5,7,9H2,1-2H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t11-,16-,17-,20-
    /m0/s1;
    UQJSPTNSSUFGMT-IREPMIDKSA-N    		 CC(C)C[CH](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)
    N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OCc1cc(F)c(F)cc1F)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O
    )(=O)=O; CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F
    )C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C
    @@H](O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F)
    F; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O)NC(=O)OCc2cc(c(cc2F)F)F    		 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
    43780
    Y49    		 1 C19 H13 N5 O4 InChI=1S/C19H13N5O4/c20-1
    5(25)13-14-17(24(19(28)22
    -14)12-4-2-1-3-5-12)23-16
    (21-13)10-6-8-11(9-7-10)1
    8(26)27/h1-9H,(H2,20,25)(
    H,22,28)(H,26,27);
    ZIQWXRLSVVVXBM-UHFFFAOYSA-N    		 c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O
    )C(=O)N)NC2=O; NC(=O)c1nc(nc2N(C(=O)Nc12
    )c3ccccc3)c4ccc(cc4)C(O)=O    		 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid
    43781
    Y4B
    CHEMBL207538
    DB11859
    ZINC000004081043    		 24 C21 H34 O2 InChI=1S/C21H34O2/c1-13(2
    2)17-6-7-18-16-5-4-14-12-
    15(23)8-10-20(14,2)19(16)
    9-11-21(17,18)3/h14-19,23
    H,4-12H2,1-3H3/t14-,15+,1
    6-,17+,18-,19-,20-,21+/m0
    /s1;
    AURFZBICLPNKBZ-SYBPFIFISA-N    		 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C; CC(=
    O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)
    CC[C@]4(C)[C@H]3CC[C@]12C; CC(=O)[CH]1CC
    [CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C
    C[C]12C; CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C
    3CCC12C; CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC
    (C4)O)C)C    		 allopregnanolone;
    3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one;
    Brexanolone
    43782
    Y4C    		 1 C25 H34 N4 O4 S InChI=1S/C25H34N4O4S/c1-3
    -4-5-21-8-10-22(11-9-21)2
    7-25(31)24(30)26-14-15-28
    -16-18-29(19-17-28)34(32,
    33)23-12-6-20(2)7-13-23/h
    6-13H,3-5,14-19H2,1-2H3,(
    H,26,30)(H,27,31);
    VCWKUFHIPVADCP-UHFFFAOYSA-N    		 CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(CC2)[S](=O
    )(=O)c3ccc(C)cc3)cc1; CCCCc1ccc(cc1)NC(=
    O)C(=O)NCCN2CCN(CC2)S(=O)(=O)c3ccc(cc3)C
    ; O=S(=O)(c1ccc(C)cc1)N1CCN(CCNC(=O)C(=O
    )Nc2ccc(CCCC)cc2)CC1    		 N~1~-(4-butylphenyl)-N~2~-{2-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]ethyl}ethanediamide
    43783
    Y4D    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17-,18-,19-,20-,23+
    /m0/s1;
    PGYROSRJIVXTOE-ZDCSSWJMSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3C
    CC[C@@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H
    ]1C[C@H]2CCC[C@H](C2)C1)C(=O)N[C@@H](C[C
    @@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)
    CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(
    =O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)O
    C[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[C
    H]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43784
    Y4E    		 3 C10 H12 N2 S2 InChI=1S/C10H12N2S2/c13-5
    -10-12-8-4-2-1-3-7(8)11-9
    (12)6-14-10/h1-4,9-11,13H
    ,5-6H2/t9-,10-/m1/s1;
    PBXWHODMWKJRIF-NXEZZACHSA-N    		 c1ccc2c(c1)NC3N2C(SC3)CS; c1ccc2c(c1)N[C
    @@H]3N2[C@H](SC3)CS; SC[CH]1SC[CH]2Nc3cc
    ccc3N12; SC[C@H]1SC[C@@H]2Nc3ccccc3N12    		 [(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol
    43785
    Y4F    		 24 C20 H24 N10 O12 P2 InChI=1S/C20H24N10O12P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-12(32)13-8(40-1
    9)2-38-44(35,36)42-14-11(
    31)7(1-37-43(33,34)41-13)
    39-20(14)30-6-28-10-16(22
    )24-4-26-18(10)30/h3-8,11
    -14,19-20,31-32H,1-2H2,(H
    ,33,34)(H,35,36)(H2,21,23
    ,25)(H2,22,24,26)/t7-,8-,
    11-,12-,13-,14-,19-,20-/m
    1/s1;
    UZFVIESUDFOPOB-XPWFQUROSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O
    [CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3
    O)O[CH]5n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(
    cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4
    )O)OC5n6cnc7c6ncnc7N)O)O)O)N; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(
    =O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O
    [C@H]5n6cnc7c6ncnc7N)O)O)O)N; Nc1ncnc2c1
    ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2
    C1O)C3O)n1cnc2c(N)ncnc21; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@
    H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O
    [C@H]5n6cnc7c(N)ncnc67    		 Cyclic (adenosine-(2'-5')-monophosphate-adenosine-(3'-5')-monophosphate
    43786
    Y4H    		 2 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)7(17)9(11(19)23-3
    )25-27(21,22)26-10-8(18)6
    (16)4(2-14)24-12(10)20/h3
    -20H,1-2H2,(H,21,22)/t3-,
    4-,5-,6-,7+,8+,9-,10-,11-
    ,12+/m1/s1;
    DCDHSOINTWUWCZ-BTLHAWITSA-N    		 OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]
    2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@
    @H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH](O[P]
    (O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]
    2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP(=O
    )(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; C([C@@H]
    1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O
    )O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO
    )O)O)O)O)O    		 Agrocinopine D-like (C2-C2 linked;
    with an alpha and beta-D-glucopyranose);
    Agrocinopine D-like;
    [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    D-glucose-2-phosphate-2-glucose
    43787
    Y4I    		 1 C19 H26 N5 O10 P S InChI=1S/C19H26N5O10PS/c1
    -10-5-24(19(30)21-17(10)2
    8)15-4-12(26)13(34-15)9-3
    2-35(31,36)22-6-11(8-25)3
    3-16(7-22)23-3-2-14(27)20
    -18(23)29/h2-3,5,11-13,15
    -16,25-26H,4,6-9H2,1H3,(H
    ,31,36)(H,20,27,29)(H,21,
    28,30)/t11-,12-,13+,15+,1
    6+,35-/m0/s1;
    JMOYBKKBBMXKAB-OTRGKRLXSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(N3CC
    (OC(C3)N4C=CC(=O)NC4=O)CO)O)O; CC1=CN([C
    H]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O
    [CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O; C
    C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)
    CO[P@](=S)(N3C[C@H](O[C@H](C3)N4C=CC(=O)
    NC4=O)CO)O)O; CC1=CN([C@H]2C[C@H](O)[C@@
    H](CO[P@](O)(=S)N3C[C@@H](CO)O[C@H](C3)N
    4C=CC(=O)NC4=O)O2)C(=O)NC1=O    		 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
    43788
    Y4J    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17-,18-,19-,20-
    ,23+/m0/s1;
    ZIWRGXZFSGDQST-ZDCSSWJMSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC
    [C@@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[
    C@H](NC(=O)OC[C@@H]1C[C@@H]2CC=C[C@H](C1
    )C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O
    )[S](O)(=O)=O; N(C(=O)C(CC(C)C)NC(OCC1CC
    2CC(C1)CC=C2)=O)C(CC3C(NCC3)=O)C(O)S(=O)
    (O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2    		 (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43789
    Y4K    		 12 C15 H18 N4 O4 S InChI=1S/C15H18N4O4S/c1-1
    1(12-5-3-2-4-6-12)10-17-1
    8-14-8-7-13(24(16,22)23)9
    -15(14)19(20)21/h2-9,11,1
    7-18H,10H2,1H3,(H2,16,22,
    23)/t11-/m1/s1;
    NSSXWTMELVHXJK-LLVKDONJSA-N    		 CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2cccc
    c2; C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O)
    N)c2ccccc2; C[CH](CNNc1ccc(cc1[N](=O)=O)
    [S](N)(=O)=O)c2ccccc2; C[C@H](CNNc1ccc(c
    c1[N](=O)=O)[S](N)(=O)=O)c2ccccc2; O=S(N
    )(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O    		 3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide
    43790
    Y4L
    ZINC000005718118    		 1 C8 H11 Cl N2 O2 S InChI=1S/C8H11ClN2O2S/c1-
    11(2)14(12,13)10-8-5-3-7(
    9)4-6-8/h3-6,10H,1-2H3;
    KDRCAWRLJXSNGE-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)Nc1ccc(cc1)Cl; Clc1ccc(NS(
    =O)(=O)N(C)C)cc1; CN(C)[S](=O)(=O)Nc1ccc
    (Cl)cc1    		 ((4-Chlorophenyl)sulfamoyl))dimethylamine
    43791
    Y4N    		 1 C25 H28 Cl2 N6 O5 S InChI=1S/C25H28Cl2N6O5S/c
    26-20-5-3-17(12-21(20)27)
    14-29-23(34)15-33-16-30-2
    2-6-4-18(13-19(22)25(33)3
    6)31-7-9-32(10-8-31)24(35
    )2-1-11-39(28,37)38/h3-6,
    12-13,16H,1-2,7-11,14-15H
    2,(H,29,34)(H2,28,37,38);
    PYOCFAOKLJFTGQ-UHFFFAOYSA-N    		 c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4C
    CN(CC4)C(=O)CCCS(=O)(=O)N)Cl)Cl; N[S](=O
    )(=O)CCCC(=O)N1CCN(CC1)c2ccc3N=CN(CC(=O)
    NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2; O=C(CCCS(N
    )(=O)=O)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3
    ccc(Cl)c(Cl)c3)C=Nc2cc1    		 N-[(3,4-dichlorophenyl)methyl]-2-{4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide
    43792
    Y4O    		 1 C29 H31 N7 O2 InChI=1S/C29H31N7O2/c1-20
    -17-24(11-12-25(20)34-29-
    31-15-13-26(35-29)22-8-5-
    14-30-19-22)33-28(38)21-7
    -4-9-23(18-21)32-27(37)10
    -6-16-36(2)3/h4-5,7-9,11-
    15,17-19H,6,10,16H2,1-3H3
    ,(H,32,37)(H,33,38)(H,31,
    34,35);
    JCQSXSKNIVAALC-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3n
    ccc(n3)c4cccnc4)c(C)c2; Cc1cc(ccc1Nc2ncc
    c(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)CCCN
    (C)C    		 3-[4-(dimethylamino)butanoylamino]-~{N}-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
    43793
    Y4P    		 2 C22 H37 N3 O8 S InChI=1S/C22H37N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    12-18,21,28H,3-11H2,1-2H3
    ,(H,23,26)(H,24,27)(H,25,
    29)(H,30,31,32)/t13-,14+,
    15-,16+,17-,18-,21+/m0/s1;
    CDEICDIJDMTLMS-NFFJHMNLSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CC3CCC2C3; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)
    NC(=O)OC[C@H]2C[C@H]3CC[C@@H]2C3; CC(C)C
    [CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N
    [CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H
    ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](
    O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43794
    Y4Q    		 4 C14 H15 N5 O3 InChI=1S/C14H15N5O3/c1-10
    -9-13(20)17-14(16-10)18-1
    5-8-4-6-11-5-2-3-7-12(11)
    19(21)22/h2-5,7-8,15H,6,9
    H2,1H3,(H,17,18,20)/b8-4+;
    RQPQHPRGYAGHMJ-XBXARRHUSA-N    		 CC1=NC(NN\C=C\Cc2ccccc2N(=O)=O)=NC(=O)C1
    ; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2[N](=O)
    =O; CC1=NC(=NC(=O)C1)NN/C=C/Cc2ccccc2N(=
    O)=O; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2N(=
    O)=O; CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[
    N](=O)=O    		 6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one
    43795
    Y4R    		 1 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-14
    -9-18(16(21(2,3)4)10-15(1
    4)11-22)26-13-19-24-17(12
    -23)20(27-19)25-7-5-6-8-2
    5/h9-10H,5-8,13H2,1-4H3;
    GBMGUCHLAAQNIR-UHFFFAOYSA-N    		 Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C
    (C)(C)C; CC(C)(C)c1cc(C#N)c(C)cc1OCc1nc(
    C#N)c(o1)N1CCCC1; Cc1cc(c(cc1C#N)C(C)(C)
    C)OCc2nc(c(o2)N3CCCC3)C#N    		 2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile
    43796
    Y4T
    CHEMBL16901
    ZINC000000001536    		 2 C18 H18 O2 InChI=1S/C18H18O2/c1-3-5-
    13-7-9-18(20)16(11-13)14-
    8-10-17(19)15(12-14)6-4-2
    /h3-4,7-12,19-20H,1-2,5-6
    H2;
    FVYXIJYOAGAUQK-UHFFFAOYSA-N    		 Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O; Oc1ccc(c
    c1CC=C)c1cc(CC=C)ccc1O; C=CCc1ccc(c(c1)c
    2ccc(c(c2)CC=C)O)O    		 (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol;
    Honokiol
    43797
    Y4U
    CHEMBL1442910
    ZINC000000092461    		 4 C12 H11 N O3 S InChI=1S/C12H11NO3S/c1-10
    (14)11-7-8-13(9-11)17(15,
    16)12-5-3-2-4-6-12/h2-9H,
    1H3;
    HTMLKRFQINMFRA-UHFFFAOYSA-N    		 O=C(C)c1ccn(c1)S(=O)(=O)c1ccccc1; CC(=O)
    c1ccn(c1)S(=O)(=O)c2ccccc2; CC(=O)c1ccn(
    c1)[S](=O)(=O)c2ccccc2    		 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
    43798
    Y4V    		 2 C25 H41 N3 O8 S InChI=1S/C25H41N3O8S/c1-1
    4(2)5-19(22(30)27-20(23(3
    1)37(33,34)35)9-18-3-4-26
    -21(18)29)28-24(32)36-13-
    25-10-15-6-16(11-25)8-17(
    7-15)12-25/h14-20,23,31H,
    3-13H2,1-2H3,(H,26,29)(H,
    27,30)(H,28,32)(H,33,34,3
    5)/t15-,16+,17-,18-,19-,2
    0-,23+,25-/m0/s1;
    AFONNBAHWVWJGI-CLEZYGTASA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C
    @H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[
    C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)
    =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC23CC4C
    C(C2)CC(C4)C3; C(NC(C(NC(CC1C(=O)NCC1)CO
    )=O)CC(C)C)(=O)OCC24CC3CC(CC(C2)C3)C4; C
    C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C
    (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O
    )=O    		 (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43799
    Y4W    		 1 C25 H25 F2 N7 O4 S InChI=1S/C25H25F2N7O4S/c1
    -32-22-21(34(25(32)36)14-
    15-2-7-19(26)20(27)12-15)
    13-29-24(31-22)30-17-5-3-
    16(4-6-17)23(35)33-10-8-1
    8(9-11-33)39(28,37)38/h2-
    7,12-13,18H,8-11,14H2,1H3
    ,(H2,28,37,38)(H,29,30,31
    );
    IBSMVQZPUVXXRF-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccc(F)c(F)c2)c3cnc(Nc4ccc(c
    c4)C(=O)N5CCC(CC5)[S](N)(=O)=O)nc13; NS(
    =O)(=O)C1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc2c
    (n1)N(C)C(=O)N2Cc1ccc(F)c(F)c1; CN1c2c(c
    nc(n2)Nc3ccc(cc3)C(=O)N4CCC(CC4)S(=O)(=O
    )N)N(C1=O)Cc5ccc(c(c5)F)F    		 1-[4-({7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl}amino)benzoyl]piperidine-4-sulfonamide
    43800
    Y4X    		 1 C27 H22 F2 N4 O3 S InChI=1S/C27H22F2N4O3S/c1
    -33(19-2-5-25-23(11-19)31
    -14-37-25)27(36)24(8-15-6
    -17(28)10-18(29)7-15)32-2
    6(35)9-16-13-30-22-4-3-20
    (34)12-21(16)22/h2-7,10-1
    4,24,30,34H,8-9H2,1H3,(H,
    32,35)/t24-/m1/s1;
    ZEQNNGUVENPVCM-XMMPIXPASA-N    		 Oc1ccc2[NH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)C
    (=O)N(C)c3cc4ncsc4cc3)c2c1; CN(c1ccc2c(c
    1)ncs2)C(=O)[C@H](Cc3cc(cc(c3)F)F)NC(=O)
    Cc4c[nH]c5c4cc(cc5)O; CN(C(=O)[C@H](Cc1c
    c(F)cc(F)c1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c
    4ccc5scnc5c4; CN(c1ccc2c(c1)ncs2)C(=O)C(
    Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5
    )O; CN(C(=O)[CH](Cc1cc(F)cc(F)c1)NC(=O)C
    c2c[nH]c3ccc(O)cc23)c4ccc5scnc5c4    		 N-(1,3-benzothiazol-5-yl)-3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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