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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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