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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    36401
    S3R    		 1 C11 H14 Cl N7 InChI=1S/C11H14ClN7/c1-6-
    17-18-9(19(6)7-2-3-7)5-15
    -11-10(13)14-4-8(12)16-11
    /h4,7H,2-3,5H2,1H3,(H2,13
    ,14)(H,15,16);
    DOFJBAVHDFWANZ-UHFFFAOYSA-N    		 Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N; Cc1nnc
    (CNc2nc(Cl)cnc2N)n1C3CC3; Nc1ncc(Cl)nc1N
    Cc1nnc(C)n1C1CC1    		 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
    36402
    S3S
    ZINC000000157105    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c1-2-12
    -9(11)7-8-3-5-10-6-4-8/h3
    -6H,2,7H2,1H3;
    QVLJLWHOILVHJJ-UHFFFAOYSA-N    		 CCOC(=O)Cc1ccncc1 ethyl 2-pyridin-4-ylethanoate
    36403
    S3T
    CHEMBL5087341    		 2 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-11
    (13-6-5-7-14(20)8-13)21-1
    9-15-9-17(24-3)18(25-4)10
    -16(15)22-12(2)23-19/h5-1
    1H,20H2,1-4H3,(H,21,22,23
    )/t11-/m1/s1;
    MNDALSIIIRYSTC-LLVKDONJSA-N    		 Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)N)
    OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3cccc(N)
    c3)c2cc1OC; Cc1nc2cc(c(cc2c(n1)NC(C)c3cc
    cc(c3)N)OC)OC; COc1cc2nc(C)nc(N[CH](C)c3
    cccc(N)c3)c2cc1OC    		 ~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
    36404
    S3U    		 1 C24 H25 N3 O2 S InChI=1S/C24H25N3O2S/c25-
    22(26)21-15-18(16-30-21)1
    7-8-7-9-19(14-17)27-23(28
    )24(12-5-2-6-13-24)29-20-
    10-3-1-4-11-20/h1,3-4,7-1
    1,14-16H,2,5-6,12-13H2,(H
    3,25,26)(H,27,28);
    GDAOXESZCCHQMR-UHFFFAOYSA-N    		 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc
    4ccccc4)c2; [H]/N=C(\c1cc(cs1)c2cccc(c2)
    NC(=O)C3(CCCCC3)Oc4ccccc4)/N; c1ccc(cc1)
    OC2(CCCCC2)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N
    )N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-phenoxy-cyclohexane-1-carboxamide
    36405
    S3V
    CHEMBL1203
    DB16884
    ZINC000000158593    		 4 C6 H5 N O2 InChI=1S/C6H5NO2/c8-6(9)5
    -1-3-7-4-2-5/h1-4H,(H,8,9
    );
    TWBYWOBDOCUKOW-UHFFFAOYSA-N    		 c1cnccc1C(=O)O; OC(=O)c1ccncc1 pyridine-4-carboxylic acid
    36406
    S3W    		 4 C20 H33 N5 O12 InChI=1S/C20H33N5O12/c1-3
    5-20-18(34)16(32)13(29)9(
    37-20)6-25-5-8(23-24-25)4
    -21-11(27)2-3-12(28)22-19
    -17(33)15(31)14(30)10(7-2
    6)36-19/h5,9-10,13-20,26,
    29-34H,2-4,6-7H2,1H3,(H,2
    1,27)(H,22,28)/t9-,10+,13
    -,14+,15+,16+,17-,18-,19-
    ,20+/m1/s1;
    ZVODTTTYSJJUKY-SRYZRXLVSA-N    		 n2c(CNC(CCC(NC1C(C(C(O)C(CO)O1)O)O)=O)=O
    )cn(n2)CC3C(O)C(C(C(OC)O3)O)O; CO[CH]1O[
    CH](Cn2cc(CNC(=O)CCC(=O)N[CH]3O[CH](CO)[
    CH](O)[CH](O)[CH]3O)nn2)[CH](O)[CH](O)[C
    H]1O; CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O
    )N[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H
    ]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O; CO[C@@
    H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc(nn
    2)CNC(=O)CCC(=O)N[C@H]3[C@@H]([C@H]([C@H
    ]([C@H](O3)CO)O)O)O)O)O)O; COC1C(C(C(C(O
    1)Cn2cc(nn2)CNC(=O)CCC(=O)NC3C(C(C(C(O3)
    CO)O)O)O)O)O)O    		 N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide
    36407
    S3X    		 2 C29 H26 Cl N5 O4 InChI=1S/C29H26ClN5O4/c1-
    18(19-7-10-23(11-8-19)35(
    38)39)32-28(36)17-34-15-2
    1-6-9-22(30)12-25(21)26(1
    6-34)29(37)33-27-14-31-13
    -20-4-2-3-5-24(20)27/h2-1
    4,18,26H,15-17H2,1H3,(H,3
    2,36)(H,33,37)/t18-,26+/m
    0/s1;
    NSMAAPODQLIULZ-HFJWLAOPSA-N    		 CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3cc
    c(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl; [O-][
    N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl)
    cc2C(C1)C(=O)Nc1cncc2ccccc21; C[C@@H](c1
    ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3ccc(cc3
    [C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl; C[CH]
    (NC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4c
    c(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O; C[C@
    H](NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23
    )c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    36408
    S3Y    		 1 C9 H12 Cl N3 O InChI=1S/C9H12ClN3O/c10-7
    -1-3-9(4-2-7)13-5-8(6-14)
    11-12-13/h1-4,8,11-12,14H
    ,5-6H2;
    JIARGTWLSPJECI-UHFFFAOYSA-N    		 c1cc(ccc1N2C[C@@H](NN2)CO)Cl; OC[C@H]1CN
    (NN1)c2ccc(Cl)cc2; c1cc(ccc1N2CC(NN2)CO)
    Cl; C(O)C1NNN(C1)c2ccc(cc2)Cl; OC[CH]1CN
    (NN1)c2ccc(Cl)cc2    		 [(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol
    36409
    S3Z
    CHEMBL5088924    		 2 C20 H21 F3 N4 O2 InChI=1S/C20H21F3N4O2/c1-
    10(12-5-13(20(21,22)23)7-
    14(24)6-12)25-19-15-8-17(
    28-3)18(29-4)9-16(15)26-1
    1(2)27-19/h5-10H,24H2,1-4
    H3,(H,25,26,27)/t10-/m1/s
    1;
    UCSYKUAZQWUWGJ-SNVBAGLBSA-N    		 Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cc(c3)N)C(F
    )(F)F)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3c
    c(N)cc(c3)C(F)(F)F)c2cc1OC; COc1cc2nc(C)
    nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
    ; Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cc(c3
    )N)C(F)(F)F)OC)OC    		 ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
    36410
    S40
    CHEMBL5169832    		 3 C23 H23 N3 O3 S InChI=1S/C23H23N3O3S/c1-1
    6-4-5-20(23(27)25-15-17-3
    -2-12-24-14-17)13-22(16)2
    6-30(28,29)21-10-8-19(9-1
    1-21)18-6-7-18/h2-5,8-14,
    18,26H,6-7,15H2,1H3,(H,25
    ,27);
    OERUFYZMSORITQ-UHFFFAOYSA-N    		 Cc1ccc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)C(=O
    )NCc4cccnc4; Cc1ccc(cc1N[S](=O)(=O)c2ccc
    (cc2)C3CC3)C(=O)NCc4cccnc4    		 3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
    36411
    S41
    CHEMBL2165615
    DB15009
    ZINC000068246554    		 2 C22 H20 N6 O4 InChI=1S/C22H20N6O4/c1-12
    -8-24-19(11-23-12)27-21(2
    9)14-6-17-16(5-13(2)31-17
    )18(7-14)32-15-9-25-20(26
    -10-15)22(30)28(3)4/h5-11
    H,1-4H3,(H,24,27,29);
    MASKQITXHVYVFL-UHFFFAOYSA-N    		 CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)
    Nc4cnc(C)cn4)cn1; O=C(N(C)C)c4ncc(Oc2cc(
    cc1oc(cc12)C)C(=O)Nc3ncc(nc3)C)cn4; Cc1c
    c2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)
    Nc4cnc(cn4)C    		 N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide
    36412
    S42
    ZINC000098209387    		 2 C23 H29 N5 InChI=1S/C23H29N5/c1-15-8
    -20(27-22(25)10-15)7-6-17
    -4-3-5-18(12-17)19(14-24)
    13-21-9-16(2)11-23(26)28-
    21/h3-5,8-12,19H,6-7,13-1
    4,24H2,1-2H3,(H2,25,27)(H
    2,26,28)/t19-/m0/s1;
    ZFHITWHLDPDYFG-IBGZPJMESA-N    		 Cc1cc(N)nc(CCc2cccc(c2)[C@H](CN)Cc3cc(C)
    cc(N)n3)c1; n1c(N)cc(cc1CCc2cccc(c2)C(Cc
    3nc(N)cc(c3)C)CN)C; Cc1cc(N)nc(CCc2cccc(
    c2)[CH](CN)Cc3cc(C)cc(N)n3)c1; Cc1cc(nc(
    c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)CN; C
    c1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc
    (n3)N)C)CN    		 6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine
    36413
    S43
    CHEMBL4514021    		 2 C28 H45 N3 O5 InChI=1S/C28H45N3O5/c1-21
    (2)26-27(34)29-17-13-8-6-
    4-3-5-7-9-14-18-36-28(35)
    30-23(24(32)20-25(33)31-2
    6)19-22-15-11-10-12-16-22
    /h10-12,15-16,21,23-24,26
    ,32H,3-9,13-14,17-20H2,1-
    2H3,(H,29,34)(H,30,35)(H,
    31,33)/t23-,24-,26-/m0/s1;
    ISMDILRWKSYCOD-GNKBHMEESA-N    		 CC(C)[C@H]1C(=O)NCCCCCCCCCCCOC(=O)N[C@H]
    ([C@H](CC(=O)N1)O)Cc2ccccc2; CC(C)[C@@H]
    1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC
    CCCCCCCCCCNC1=O; CC(C)[CH]1NC(=O)C[CH](O
    )[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O;
    CC(C)C1C(=O)NCCCCCCCCCCCOC(=O)NC(C(CC(=
    O)N1)O)Cc2ccccc2    		 (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione
    36414
    S44    		 4 C32 H41 N O4 InChI=1S/C32H41NO4/c1-3-1
    1-37-29-10-5-21(15-25(4-2
    )31(35)36)16-27(29)20-33-
    30(34)26-6-8-28(9-7-26)32
    -17-22-12-23(18-32)14-24(
    13-22)19-32/h5-10,16,22-2
    5H,3-4,11-15,17-20H2,1-2H
    3,(H,33,34)(H,35,36)/t22-
    ,23+,24-,25-,32-/m0/s1;
    GUFHDBFHNDUDJA-ZQPQWVRXSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C
    3)CC(C5)C4)C[C@H](CC)C(=O)O; CCCOc1ccc(C
    [C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34C
    C5CC(CC(C5)C3)C4; O=C(O)C(CC)Cc1cc(c(OCC
    C)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4
    )C5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC
    5CC(C3)CC(C5)C4)CC(CC)C(=O)O; CCCOc1ccc(
    C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34C
    C5CC(CC(C5)C3)C4    		 (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid;
    (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid
    36415
    S45
    ZINC000012114634    		 2 C13 H14 Cl N3 O InChI=1S/C13H14ClN3O/c14-
    11-5-3-9(4-6-11)12-16-13(
    18-17-12)10-2-1-7-15-8-10
    /h3-6,10,15H,1-2,7-8H2/t1
    0-/m1/s1;
    ROGHUOMPUVCGAA-SNVBAGLBSA-N    		 c1cc(ccc1c2nc(on2)[C@@H]3CCCNC3)Cl; c1cc
    (ccc1c2nc(on2)C3CCCNC3)Cl; Clc1ccc(cc1)c
    2noc(n2)[CH]3CCCNC3; Clc1ccc(cc1)c2noc(n
    2)[C@@H]3CCCNC3; Clc3ccc(c1nc(on1)C2CCCN
    C2)cc3    		 (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine
    36416
    S46
    ZINC000019837141    		 1 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c1-13
    -6-8-14(9-7-13)12(16)10-2
    -4-11(15)5-3-10/h2-5,15H,
    6-9H2,1H3;
    NGNUDVSZXGEJKN-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(O)cc2; O=C(N1CCN(C
    )CC1)c2ccc(O)cc2; CN1CCN(CC1)C(=O)c2ccc(
    cc2)O    		 (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone
    36417
    S47
    CHEMBL5274691
    ZINC000098209388    		 1 C28 H25 N O4 InChI=1S/C28H25NO4/c30-27
    (15-21-11-5-9-19-7-1-3-13
    -23(19)21)32-25-17-29-18-
    26(25)33-28(31)16-22-12-6
    -10-20-8-2-4-14-24(20)22/
    h1-14,25-26,29H,15-18H2/t
    25-,26-/m0/s1;
    ATWKPWWBTFNYMB-UIOOFZCWSA-N    		 O=C(Cc1cccc2ccccc12)O[C@H]3CNC[C@@H]3OC(
    =O)Cc4cccc5ccccc45; c1ccc2c(c1)cccc2CC(=
    O)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5c4cccc5
    ; O=C(Cc1cccc2ccccc12)O[CH]3CNC[CH]3OC(=
    O)Cc4cccc5ccccc45; c1ccc2c(c1)cccc2CC(=O
    )OC3CNCC3OC(=O)Cc4cccc5c4cccc5; O=C(OC3C
    (OC(=O)Cc2c1ccccc1ccc2)CNC3)Cc5c4ccccc4c
    cc5    		 (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)
    36418
    S48
    ZINC000058638934    		 2 C27 H30 N6 O4 S InChI=1S/C27H30N6O4S/c1-3
    0-16-26(29-19-30)38(35,36
    )33(17-27(34)37-3)23-12-2
    2-11-21(20-7-5-4-6-8-20)9
    -10-25(22)32(14-23)15-24-
    13-28-18-31(24)2/h4-11,13
    ,16,18-19,23H,12,14-15,17
    H2,1-3H3/t23-/m0/s1;
    AXHJABJJHXFRSM-QHCPKHFHSA-N    		 COC(=O)CN([CH]1CN(Cc2cncn2C)c3ccc(cc3C1)
    c4ccccc4)[S](=O)(=O)c5cn(C)cn5; O=S(=O)(
    c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4
    )Cc5cncn5C)CC(=O)OC; Cn1cc(nc1)S(=O)(=O)
    N(CC(=O)OC)C2Cc3cc(ccc3N(C2)Cc4cncn4C)c5
    ccccc5; Cn1cc(nc1)S(=O)(=O)[N@@](CC(=O)O
    C)[C@H]2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc
    5; COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(c
    c3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5    		 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE
    36419
    S49
    CHEMBL1809220
    ZINC000072178453    		 1 C29 H33 N5 O4 S InChI=1S/C29H33N5O4S/c30-
    27(31)24-15-13-22(14-16-2
    4)19-32-28(35)26-12-7-17-
    34(26)29(36)25(18-21-8-3-
    1-4-9-21)33-39(37,38)20-2
    3-10-5-2-6-11-23/h1-6,8-1
    1,13-16,25-26,33H,7,12,17
    -20H2,(H3,30,31)(H,32,35)
    /t25-,26+/m1/s1;
    VAMQUIIDPUWWSK-FTJBHMTQSA-N    		 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@
    H](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1;
    C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2c
    cc(/C(N)=N)cc2)CCC3)=O)c4ccccc4; [H]/N=C
    (/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@
    H](Cc3ccccc3)NS(=O)(=O)Cc4ccccc4)\N; NC(
    =N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](Cc3c
    cccc3)N[S](=O)(=O)Cc4ccccc4)cc1; c1ccc(c
    c1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)
    N)NS(=O)(=O)Cc4ccccc4    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
    36420
    S4A
    ZINC000058638935    		 0 C10 H14 N5 O5 P S InChI=1S/C10H14N5O5PS/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(16)6(22-7)2-20-2
    1(17,18)19/h3-7,16H,1-2H2
    ,(H2,11,12,13)(H2,17,18,1
    9)/t5-,6+,7+/m0/s1;
    LAIZFWKCMIXLCJ-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(S3)COP(=O)(O)O)
    O)N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)S3; c1nc(c2c(n1)n(cn2)[C@H]
    3C[C@@H]([C@H](S3)COP(=O)(O)O)O)N; Nc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)S3; O=P(O)(O)OCC3SC(n2cnc1c(ncnc1
    2)N)CC3O    		 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
    36421
    S4B
    CHEMBL4063503    		 2 C14 H13 B O4 InChI=1S/C14H13BO4/c16-13
    -7-11(8-14(17)9-13)2-1-10
    -3-5-12(6-4-10)15(18)19/h
    1-9,16-19H/b2-1+;
    DYVLARRBNBVUFX-OWOJBTEDSA-N    		 B(c1ccc(cc1)/C=C/c2cc(cc(c2)O)O)(O)O; B(
    c1ccc(cc1)C=Cc2cc(cc(c2)O)O)(O)O; OB(O)c
    1ccc(\C=C\c2cc(O)cc(O)c2)cc1; c2(ccc(\C=
    C\c1cc(O)cc(O)c1)cc2)B(O)O; OB(O)c1ccc(C
    =Cc2cc(O)cc(O)c2)cc1    		 {4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
    36422
    S4C
    ZINC000058649994    		 0 C9 H14 N3 O7 P S InChI=1S/C9H14N3O7PS/c10-
    5-1-2-12(9(15)11-5)8-7(14
    )6(13)4(21-8)3-19-20(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H2,10,11,15)(H2,16,17,
    18)/t4-,6-,7-,8-/m1/s1;
    OTHQFNYFZVVZTO-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(S2)COP(=O)(O)O)
    O)O; NC1=NC(=O)N(C=C1)[CH]2S[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[
    C@@H]2S[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](S2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2SC(C(O)C2O)COP(=O)(O)O    		 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE
    36423
    S4D    		 0 C14 H19 N O2 InChI=1S/C14H19NO2/c1-10-
    2-4-12(6-10)15-8-11-3-5-1
    3-14(7-11)17-9-16-13/h3,5
    ,7,10,12,15H,2,4,6,8-9H2,
    1H3;
    XIPYONXASDNYLO-UHFFFAOYSA-N    		 C[C@H]1CC[C@H](C1)NCc2ccc3c(c2)OCO3; CC1
    CCC(C1)NCc2ccc3c(c2)OCO3; c1cc(cc2c1OCO2
    )CNC3CC(C)CC3; C[C@H]1CC[C@H](C1)NCc2ccc
    3OCOc3c2; C[CH]1CC[CH](C1)NCc2ccc3OCOc3c
    2    		 (1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine
    36424
    S4E
    CHEMBL4749779    		 1 C24 H30 N6 O3 InChI=1S/C24H30N6O3/c1-31
    -21-11-20-19(10-22(21)33-
    14-17-4-7-25-8-5-17)23(29
    -15-28-20)30-18-12-26-24(
    27-13-18)32-9-6-16-2-3-16
    /h10-13,15-17,25H,2-9,14H
    2,1H3,(H,28,29,30);
    PLIIPGVTCVYGIU-UHFFFAOYSA-N    		 COc1cc2c(cc1OCC3CCNCC3)c(ncn2)Nc4cnc(nc4
    )OCCC5CC5; COc1cc2ncnc(Nc3cnc(OCCC4CC4)n
    c3)c2cc1OCC5CCNCC5    		 N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine;
    ~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
    36425
    S4F    		 1 C12 H17 Cl N4 O2 InChI=1S/C12H17ClN4O2/c13
    -10-11(14)15-7-16-12(10)1
    7-5-1-2-8(6-17)3-4-9(18)1
    9/h7-8H,1-6H2,(H,18,19)(H
    2,14,15,16)/t8-/m1/s1;
    JURSYTNKCJMCTM-MRVPVSSYSA-N    		 c1nc(c(c(n1)N2CCCC(C2)CCC(=O)O)Cl)N; c1n
    c(c(c(n1)N2CCC[C@@H](C2)CCC(=O)O)Cl)N; O
    =C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl; Nc1ncnc(
    N2CCC[C@H](CCC(O)=O)C2)c1Cl; Nc1ncnc(N2C
    CC[CH](CCC(O)=O)C2)c1Cl    		 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid
    36426
    S4G
    ZINC000058649995    		 0 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -10-13-8-7(9(17)14-10)12-
    3-15(8)6-1-4(16)5(23-6)2-
    21-22(18,19)20/h3-6,16H,1
    -2H2,(H2,18,19,20)(H3,11,
    13,14,17)/t4-,5+,6+/m0/s1;
    XZSNPEJWFYIPBT-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(S3)COP(=O)(O)O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)S3; c1nc2c(n1[C@H
    ]3C[C@@H]([C@H](S3)COP(=O)(O)O)O)N=C(NC2
    =O)N; O=C1c2ncn(c2N=C(N)N1)C3SC(C(O)C3)C
    OP(=O)(O)O; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[
    CH](O)[CH](CO[P](O)(O)=O)S3    		 2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate)
    36427
    S4H    		 0 H2 S4 InChI=1S/H2S4/c1-4(2)3/h(
    H2,1,2,3);
    FNSCSIDFPIGQLB-UHFFFAOYSA-N    		 SS(=S)S; S[S](S)=S trithiosulfurous acid
    36428
    S4I    		 1 C11 H10 Cl N O3 InChI=1S/C11H10ClNO3/c12-
    8-3-1-7(2-4-8)5-13-6-9(14
    )10(15)11(13)16/h1-4,10,1
    5H,5-6H2/t10-/m0/s1;
    PFMGUYCPWRXKBL-JTQLQIEISA-N    		 O[C@H]1C(=O)CN(Cc2ccc(Cl)cc2)C1=O; O[CH]
    1C(=O)CN(Cc2ccc(Cl)cc2)C1=O; c1cc(ccc1CN
    2CC(=O)C(C2=O)O)Cl; Clc1ccc(CN2CC(=O)C(O
    )C2=O)cc1    		 (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione
    36429
    S4K
    CHEMBL3810063
    ZINC000068204845    		 2 C31 H23 F2 N5 O3 InChI=1S/C31H23F2N5O3/c1-
    18-27(31(40)38(37(18)2)22
    -11-8-20(32)9-12-22)30(39
    )36-21-10-13-25(24(33)16-
    21)41-26-14-15-34-29-28(2
    6)23(17-35-29)19-6-4-3-5-
    7-19/h3-17H,1-2H3,(H,34,3
    5)(H,36,39);
    RGAZVGZUBCFHRJ-UHFFFAOYSA-N    		 CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH
    ]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6; CC1
    =C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c(
    c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6    		 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;
    ~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide;
    N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide
    36430
    S4L
    ZINC000095598423    		 1 C24 H35 N3 O8 S InChI=1S/C24H35N3O8S/c28-
    21-18(11-12-25-21)14-20(2
    3(30)36(32,33)34)26-22(29
    )19(13-16-7-3-1-4-8-16)27
    -24(31)35-15-17-9-5-2-6-1
    0-17/h2,5-6,9-10,16,18-20
    ,23,30H,1,3-4,7-8,11-15H2
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,32,33,34)/t18-,19-,
    20-,23-/m0/s1;
    JRFNCWJMGHZHFL-MXBUBSDBSA-N    		 c1ccc(cc1)COC(=O)N[C@@H](CC2CCCCC2)C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)S(=O)(=O
    )O; O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O;
    O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=
    O; O=C(OCc1ccccc1)NC(CC1CCCCC1)C(=O)NC(C
    C1CCNC1=O)C(O)S(=O)(=O)O; c1ccc(cc1)COC(
    =O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S
    (=O)(=O)O    		 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    36431
    S4M    		 53 C14 H24 N6 O3 S InChI=1S/C14H24N6O3S/c1-2
    4(4-2-3-15)5-8-10(21)11(2
    2)14(23-8)20-7-19-9-12(16
    )17-6-18-13(9)20/h6-8,10-
    11,14,21-22,24H,2-5,15H2,
    1H3,(H2,16,17,18)/t8-,10-
    ,11-,14-/m1/s1;
    KIZZALRCMBIHBH-IDTAVKCVSA-N    		 CS(CCCN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O;
    C[S@@H](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)O; C[SH](CCCN)C[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(CCCN)
    C)N; C[SH](CCCN)C[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23    		 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE
    36432
    S4N
    CHEMBL4756823    		 1 C24 H32 F2 N6 O2 InChI=1S/C24H32F2N6O2/c1-
    15-13-32(7-6-27-15)21-12-
    28-24(31-23(21)29-17-4-8-
    33-9-5-17)30-18-10-19(25)
    22(20(26)11-18)34-14-16-2
    -3-16/h10-12,15-17,27H,2-
    9,13-14H2,1H3,(H2,28,29,3
    0,31)/t15-/m1/s1;
    FPYULJCYPOLXGV-OAHLLOKOSA-N    		 C[C@@H]1CN(CCN1)c2cnc(nc2NC3CCOCC3)Nc4cc
    (c(c(c4)F)OCC5CC5)F; CC1CN(CCN1)c2cnc(nc
    2NC3CCOCC3)Nc4cc(c(c(c4)F)OCC5CC5)F; C[C
    H]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c
    3)nc2NC5CCOCC5; C[C@@H]1CN(CCN1)c2cnc(Nc
    3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5    		 (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine;
    ~{N}2-[4-(cyclopropylmethoxy)-3,5-bis(fluoranyl)phenyl]-5-[(3~{R})-3-methylpiperazin-1-yl]-~{N}4-(oxan-4-yl)pyrimidine-2,4-diamine
    36433
    S4O    		 1 C13 H13 N3 O5 InChI=1S/C13H13N3O5/c1-15
    -9-6-16(3-2-8(9)12(19)14-
    15)13(20)10-4-7(17)5-11(1
    8)21-10/h4-5,17H,2-3,6H2,
    1H3,(H,14,19);
    JMIDLJFHIRGERG-UHFFFAOYSA-N    		 Cn1nc(O)c2CCN(Cc12)C(=O)C3=CC(=CC(=O)O3)
    O; OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)
    c2CC1; Cn1c2c(c(n1)O)CCN(C2)C(=O)C3=CC(=
    CC(=O)O3)O    		 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one
    36434
    S4P    		 1 H2 S4 InChI=1S/H2S4/c1-3-4-2/h1
    -2H;
    IKRMQEUTISXXQP-UHFFFAOYSA-N    		 SSSS Dihydrogen tetrasulfide;
    Tetrasulfane
    36435
    S4Q
    CHEMBL4758206    		 1 C18 H19 F2 N5 O InChI=1S/C18H19F2N5O/c1-2
    1-16-15-17(24-18(23-16)26
    -11-5-2-3-6-11)25(10-22-1
    5)9-12-13(19)7-4-8-14(12)
    20/h4,7-8,10-11H,2-3,5-6,
    9H2,1H3,(H,21,23,24);
    AWZRHMXFDZUHLF-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)OC3CCCC3)n(cn2)Cc4c(cccc4F
    )F; CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)c
    nc13    		 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine;
    9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine
    36436
    S4R
    CHEMBL3622820
    DB12154
    ZINC000118795962    		 2 C26 H23 F4 N9 O InChI=1S/C26H23F4N9O/c27-
    20-18(1-7-32-22(20)26(28,
    29)30)24(40)37-9-3-17(4-1
    0-37)38-13-25(14-38,5-6-3
    1)39-12-16(11-36-39)21-19
    -2-8-33-23(19)35-15-34-21
    /h1-2,7-8,11-12,15,17H,3-
    5,9-10,13-14H2,(H,33,34,3
    5);
    KTBSXLIQKWEBRB-UHFFFAOYSA-N    		 Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(C
    C#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56; c1c[n
    H]c2c1c(ncn2)c3cnn(c3)C4(CN(C4)C5CCN(CC5
    )C(=O)c6ccnc(c6F)C(F)(F)F)CC#N    		 Itacitinib;
    2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile
    36437
    S4T
    CHEMBL4746916    		 1 C29 H27 F3 N8 O3 InChI=1S/C29H27F3N8O3/c30
    -29(31,32)23-13-21(4-3-19
    (23)15-39-11-12-40-10-9-3
    3-25(40)16-39)37-28(42)36
    -20-5-7-22(8-6-20)43-26-1
    4-24(34-17-35-26)38-27(41
    )18-1-2-18/h3-10,13-14,17
    -18H,1-2,11-12,15-16H2,(H
    2,36,37,42)(H,34,35,38,41
    );
    JVAUXOQNQAAUBJ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)CN3C
    Cn4ccnc4C3)Oc5cc(ncn5)NC(=O)C6CC6; FC(F)
    (F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)n
    cn3)cc2)ccc1CN5CCn6ccnc6C5    		 N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide;
    ~{N}-[6-[4-[[4-(6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
    36438
    S4U    		 0 C9 H13 N2 O8 P S InChI=1/C9H13N2O8PS/c12-6
    -4(3-18-20(15,16)17)19-8(
    7(6)13)11-2-1-5(21)10-9(1
    1)14/h1-2,4,6-8,12-13H,3H
    2,(H,10,14,21)(H2,15,16,1
    7)/t4-,6-,7-,8-/m1/s1/f/h
    10,15-16H;
    CKTAUHRBDDXUDJ-UXSWHZTODX    		 C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)O)
    O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)
    =O)N2C=CC(=S)NC2=O; C1=CN(C(=O)NC1=S)[C@
    H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)
    O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C=CC(=S)NC2=O; S=C1NC(=O)N(C=C
    1)C2OC(C(O)C2O)COP(=O)(O)O    		 4-THIOURIDINE-5'-PHOSPHATE
    36439
    S4V
    ZINC000000202968    		 3 C11 H11 N3 InChI=1S/C11H11N3/c12-9-5
    -1-2-6-10(9)14-11-7-3-4-8
    -13-11/h1-8H,12H2,(H,13,1
    4);
    SMNUYINHUNGHMQ-UHFFFAOYSA-N    		 Nc1ccccc1Nc2ccccn2; c1ccc(c(c1)N)Nc2cccc
    n2    		 ~{N}2-pyridin-2-ylbenzene-1,2-diamine
    36440
    S4W
    CHEMBL4754609    		 1 C23 H18 Cl N5 O InChI=1S/C23H18ClN5O/c1-2
    8(14-16-6-11-21-25-12-13-
    29(21)15-16)23-27-26-22(3
    0-23)18-9-7-17(8-10-18)19
    -4-2-3-5-20(19)24/h2-13,1
    5H,14H2,1H3;
    WPRJOLMYEVNSEK-UHFFFAOYSA-N    		 CN(Cc1ccc2nccn2c1)c3nnc(o3)c4ccc(cc4)c5c
    cccc5Cl; CN(Cc1ccc2nccn2c1)c3oc(nn3)c4cc
    c(cc4)c5ccccc5Cl    		 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine;
    5-[4-(2-chlorophenyl)phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine
    36441
    S4X    		 2 C31 H33 Cl N4 O3 InChI=1S/C31H33ClN4O3/c32
    -23-6-5-22-15-36(17-28(37
    )35-30-9-19-7-20(10-30)12
    -31(39,11-19)18-30)16-26(
    25(22)8-23)29(38)34-27-14
    -33-13-21-3-1-2-4-24(21)2
    7/h1-6,8,13-14,19-20,26,3
    9H,7,9-12,15-18H2,(H,34,3
    8)(H,35,37)/t19-,20+,26-,
    30+,31-/m1/s1;
    LNPBEFQJZLIQLX-CSUUDFLVSA-N    		 OC12C[C@@H]3C[C@H](C1)CC(C3)(C2)NC(=O)CN
    4C[C@@H](C(=O)Nc5cncc6ccccc56)c7cc(Cl)cc
    c7C4; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc
    (cc4)Cl)CC(=O)NC56CC7CC(C5)CC(C7)(C6)O;
    OC12C[CH]3C[CH](C1)CC(C3)(C2)NC(=O)CN4C[
    CH](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4;
    OC12CC3CC(CC(C3)(C2)NC(=O)CN2Cc3ccc(Cl)
    cc3C(C2)C(=O)Nc2cncc3ccccc32)C1; c1ccc2c
    (c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)
    CC(=O)NC56C[C@H]7C[C@@H](C5)CC(C7)(C6)O    		 (4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    36442
    S4Y    		 1 C11 H13 Cl N2 O2 InChI=1S/C11H13ClN2O2/c12
    -8-3-1-7(2-4-8)9-5-6-10(1
    6-9)11(15)14-13/h1-4,9-10
    H,5-6,13H2,(H,14,15);
    ADMQSYHHBOTIMC-UHFFFAOYSA-N    		 c1cc(ccc1C2CCC(O2)C(=O)NN)Cl; NNC(=O)[CH
    ]1CC[CH](O1)c2ccc(Cl)cc2; c1cc(ccc1[C@H]
    2CC[C@H](O2)C(=O)NN)Cl; NNC(=O)[C@@H]1CC
    [C@@H](O1)c2ccc(Cl)cc2; c1c(ccc(c1)Cl)C2
    CCC(C(NN)=O)O2    		 (2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide
    36443
    S4Z    		 1 C20 H18 Cl F3 N6 O2 S InChI=1S/C20H18ClF3N6O2S/
    c1-25-17(32)13-14(20(22,2
    3)24)29-18(33-13)30-7-9-3
    -19(30,4-9)8-28-16(31)12-
    6-27-15-11(12)2-10(21)5-2
    6-15/h2,5-6,9H,3-4,7-8H2,
    1H3,(H,25,32)(H,26,27)(H,
    28,31)/t9-,19+;
    JMSXCJHWSPPQRP-PJDKCZNOSA-N    		 CNC(=O)c1c(nc(s1)N2CC3CC2(C3)CNC(=O)c4c[
    nH]c5c4cc(cn5)Cl)C(F)(F)F; CNC(=O)c1sc(n
    c1C(F)(F)F)N2CC3CC2(CNC(=O)c4c[nH]c5ncc(
    Cl)cc45)C3    		 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide;
    2-[1-[[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonylamino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-~{N}-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
    36444
    S50    		 1 C16 H19 N5 O2 S InChI=1S/C16H19N5O2S/c1-1
    1-8-15(21(19-11)14-4-2-3-
    5-14)24(22,23)20-13-9-12-
    6-7-17-16(12)18-10-13/h6-
    10,14,20H,2-5H2,1H3,(H,17
    ,18);
    RJFXVLMCNRXHDX-UHFFFAOYSA-N    		 Cc1cc(n(n1)C2CCCC2)[S](=O)(=O)Nc3cnc4[nH
    ]ccc4c3; Cc1cc(n(n1)C2CCCC2)S(=O)(=O)Nc3
    cc4cc[nH]c4nc3; O=S(=O)(Nc1cc2cc[NH]c2nc
    1)c1cc(C)nn1C1CCCC1    		 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide
    36445
    S51
    CHEMBL1235802
    ZINC000058660699    		 2 C26 H25 N3 O InChI=1S/C26H25N3O/c30-26
    (28-17-15-27-16-18-28)25-
    22-13-7-8-14-23(22)29(21-
    11-5-2-6-12-21)24(25)19-2
    0-9-3-1-4-10-20/h1-14,27H
    ,15-19H2;
    FYDPGAJRQXSCCK-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c(c3ccccc3n2c4ccccc4)C(=O)N
    5CCNCC5; O=C(N1CCNCC1)c2c(Cc3ccccc3)n(c4
    ccccc4)c5ccccc25; O=C(c3c1ccccc1n(c2cccc
    c2)c3Cc4ccccc4)N5CCNCC5    		 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
    (2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone
    36446
    S52
    CHEMBL1235803
    ZINC000058655517    		 2 C25 H23 N3 O2 InChI=1S/C25H23N3O2/c29-2
    4(27-17-15-26-16-18-27)23
    -21-13-7-8-14-22(21)28(19
    -9-3-1-4-10-19)25(23)30-2
    0-11-5-2-6-12-20/h1-14,26
    H,15-18H2;
    PAQQZWUEZAUGRI-UHFFFAOYSA-N    		 c1ccc(cc1)n2c3ccccc3c(c2Oc4ccccc4)C(=O)N
    5CCNCC5; O=C(c4c1ccccc1n(c2ccccc2)c4Oc3c
    cccc3)N5CCNCC5; O=C(N1CCNCC1)c2c(Oc3cccc
    c3)n(c4ccccc4)c5ccccc25    		 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
    (2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone
    36447
    S53
    CHEMBL1825187
    ZINC000072181035    		 3 C32 H29 F N4 O2 InChI=1S/C32H29FN4O2/c1-2
    2-12-13-24(33)21-28(22)39
    -32-29(31(38)36-18-16-34-
    17-19-36)26-14-15-35-27(2
    0-23-8-4-2-5-9-23)30(26)3
    7(32)25-10-6-3-7-11-25/h2
    -15,21,34H,16-20H2,1H3;
    UIBPLELQTBSRIZ-UHFFFAOYSA-N    		 O=C(c4c1ccnc(c1n(c2ccccc2)c4Oc3cc(F)ccc3
    C)Cc5ccccc5)N6CCNCC6; Cc1ccc(F)cc1Oc2n(c
    3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNC
    C6; Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)C
    c5ccccc5)C(=O)N6CCNCC6)F    		 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
    36448
    S54
    CHEMBL1809219
    ZINC000072177282    		 2 C25 H33 N5 O4 S InChI=1S/C25H33N5O4S/c1-1
    7(2)22(29-35(33,34)16-19-
    7-4-3-5-8-19)25(32)30-14-
    6-9-21(30)24(31)28-15-18-
    10-12-20(13-11-18)23(26)2
    7/h3-5,7-8,10-13,17,21-22
    ,29H,6,9,14-16H2,1-2H3,(H
    3,26,27)(H,28,31)/t21-,22
    +/m0/s1;
    BTZOUFLORPKMGE-FCHUYYIVSA-N    		 CC(C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2C
    CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N; CC(C)[C@
    @H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H
    ]2C(=O)NCc3ccc(cc3)C(N)=N; [H]/N=C(/c1cc
    c(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C
    )C)NS(=O)(=O)Cc3ccccc3)\\N; CC(C)C(C(=O)
    N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O
    )Cc3ccccc3; O=C(NCc1ccc(C(=[N@H])N)cc1)C
    3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3    		 N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    36449
    S55
    ZINC000058650094    		 4 C27 H36 N2 O9 InChI=1S/C27H36N2O9/c1-3-
    13-16(10-19-21-15(8-9-28-
    19)14-6-4-5-7-18(14)29-21
    )17(25(34)35-2)12-36-26(1
    3)38-27-24(33)23(32)22(31
    )20(11-30)37-27/h4-7,12-1
    3,16,19-20,22-24,26-33H,3
    ,8-11H2,1-2H3/t13-,16+,19
    +,20-,22-,23+,24-,26+,27+
    /m1/s1;
    HZZMXWZOTXPILK-NTXHKPOFSA-N    		 CC[CH]1[CH](C[CH]2NCCc3c2[nH]c4ccccc34)C
    (=CO[CH]1O[CH]5O[CH](CO)[CH](O)[CH](O)[C
    H]5O)C(=O)OC; O=C(OC)C2=COC(OC1OC(C(O)C(
    O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5; CC
    [C@@H]1[C@H](C[C@@H]2NCCc3c2[nH]c4ccccc3
    4)C(=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]5O)C(=O)OC; CCC1C(C(=COC1OC
    2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC3c4c(c5cc
    ccc5[nH]4)CCN3; CC[C@@H]1[C@@H](C(=CO[C@
    H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C
    O)O)O)O)C(=O)OC)C[C@H]3c4c(c5ccccc5[nH]4
    )CCN3    		 METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
    36450
    S56    		 2 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c1-18
    (2)33-28(35)20(16-29)15-2
    3-24(25-26(30)31-17-32-27
    (25)34(23)13-14-36-3)19-9
    -11-22(12-10-19)37-21-7-5
    -4-6-8-21/h4-12,17-18,20H
    ,13-15H2,1-3H3,(H,33,35)(
    H2,30,31,32)/t20-/m0/s1;
    GAMOPTBAZOPJOL-FQEVSTJZSA-N    		 COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc(
    Oc3ccccc3)cc2)c4c(N)ncnc14; CC(C)NC(=O)C
    (Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccc
    cc4)C#N; CC(C)NC(=O)[C@@H](Cc1c(c2c(ncnc
    2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N; COCCn
    1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Oc3cccc
    c3)cc2)c4c(N)ncnc14; O=C(C(C#N)Cc3c(c2cc
    c(Oc1ccccc1)cc2)c4c(n3CCOC)ncnc4N)NC(C)C    		 (2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide;
    Rao-IV-156, bound form
    36451
    S57
    CHEMBL1235805
    DB08509    		 1 C16 H21 Cl N2 O2 InChI=1S/C16H21ClN2O2/c1-
    20-14-6-7-16(15(17)12-14)
    21-11-5-3-2-4-9-19-10-8-1
    8-13-19/h6-8,10,12-13H,2-
    5,9,11H2,1H3;
    UKVVEWLDHJDSNJ-UHFFFAOYSA-N    		 COc1ccc(c(c1)Cl)OCCCCCCn2ccnc2; Clc2cc(O
    C)ccc2OCCCCCCn1ccnc1; COc1ccc(OCCCCCCn2c
    cnc2)c(Cl)c1    		 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE
    36452
    S58
    CHEMBL1235806
    DB03477
    ZINC000002047040    		 6 C16 H11 Br F3 N3 O2 S InChI=1S/C16H11BrF3N3O2S/
    c17-11-3-1-10(2-4-11)14-9
    -15(16(18,19)20)22-23(14)
    12-5-7-13(8-6-12)26(21,24
    )25/h1-9H,(H2,21,24,25);
    OYZKFVIVPRQRQQ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)c
    c3)C(F)(F)F; O=S(=O)(c3ccc(n1nc(cc1c2ccc
    (Br)cc2)C(F)(F)F)cc3)N; c1cc(ccc1c2cc(nn
    2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br    		 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE
    36453
    S59
    CHEMBL4303389
    DB12784
    ZINC000068245917    		 2 C21 H20 F N7 InChI=1S/C21H20FN7/c1-14(
    15-3-5-18(22)6-4-15)26-19
    -9-16(17-11-25-29(2)13-17
    )10-20(27-19)28-21-12-23-
    7-8-24-21/h3-14H,1-2H3,(H
    2,24,26,27,28)/t14-/m0/s1;
    UQTPDWDAYHAZNT-AWEZNQCLSA-N    		 C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn
    3)c4cnn(c4)C; C[CH](Nc1cc(cc(Nc2cnccn2)n
    1)c3cnn(C)c3)c4ccc(F)cc4; C[C@H](Nc1cc(c
    c(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4; C
    C(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cn
    n(c4)C    		 Ilginatinib;
    ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
    36454
    S5A
    ZINC000000339196    		 1 C15 H14 O3 InChI=1S/C15H14O3/c16-14-
    8-6-13(7-9-14)12-4-1-11(2
    -5-12)3-10-15(17)18/h1-2,
    4-9,16H,3,10H2,(H,17,18);
    RPNLKEFLRMFPEN-UHFFFAOYSA-N    		 c1cc(ccc1CCC(=O)O)c2ccc(cc2)O; OC(=O)CCc
    1ccc(cc1)c2ccc(O)cc2    		 3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
    36455
    S5B
    CHEMBL2017269
    ZINC000084635698    		 3 C25 H25 N3 O3 InChI=1S/C25H25N3O3/c1-14
    -22(15(2)31-28-14)16-10-1
    1-17-21(12-16)26-13-18(24
    (29)30)23(17)27-20-9-7-6-
    8-19(20)25(3,4)5/h6-13H,1
    -5H3,(H,26,27)(H,29,30);
    OWUQUQCSBQATFQ-UHFFFAOYSA-N    		 O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c
    4c(onc4C)C; Cc1c(c(on1)C)c2ccc3c(c2)ncc(
    c3Nc4ccccc4C(C)(C)C)C(=O)O; Cc1onc(C)c1c
    2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O    		 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
    36456
    S5D
    CHEMBL3262018
    ZINC000098209389    		 5 C22 H27 N5 InChI=1S/C22H27N5/c1-14-8
    -18(26-21(24)10-14)7-6-16
    -4-3-5-17(12-16)20(23)13-
    19-9-15(2)11-22(25)27-19/
    h3-5,8-12,20H,6-7,13,23H2
    ,1-2H3,(H2,24,26)(H2,25,2
    7)/t20-/m1/s1;
    HPGDXHOKQNTRIC-HXUWFJFHSA-N    		 Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc3cc(C)c
    c(N)n3)c1; Cc1cc(N)nc(CCc2cccc(c2)[CH](N
    )Cc3cc(C)cc(N)n3)c1; Cc1cc(nc(c1)N)CCc2c
    ccc(c2)C(Cc3cc(cc(n3)N)C)N; Cc1cc(nc(c1)
    N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)N;
    n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c
    3)C)C    		 (R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
    36457
    S5E
    CHEMBL4746146    		 2 C29 H29 F3 N6 O4 S InChI=1S/C29H29F3N6O4S/c1
    -16-24(25(42-37-16)26-17(
    2)36-38-43-26)28(41)34-21
    (14-9-18-7-5-4-6-8-18)27(
    40)35-22(15-23(39)33-3)19
    -10-12-20(13-11-19)29(30,
    31)32/h4-8,10-13,21-22H,9
    ,14-15H2,1-3H3,(H,33,39)(
    H,34,41)(H,35,40)/t21-,22
    -/m1/s1;
    RWENGGARDXLTTR-FGZHOGPDSA-N    		 CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)N
    C(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F
    )F; Cc1c(c(on1)c2c(nns2)C)C(=O)NC(CCc3cc
    ccc3)C(=O)NC(CC(=O)NC)c4ccc(cc4)C(F)(F)F
    ; CNC(=O)C[CH](NC(=O)[CH](CCc1ccccc1)NC(
    =O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F
    ; Cc1c(c(on1)c2c(nns2)C)C(=O)N[C@H](CCc3
    ccccc3)C(=O)N[C@H](CC(=O)NC)c4ccc(cc4)C(
    F)(F)F    		 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide;
    3-methyl-~{N}-[(2~{R})-1-[[(1~{R})-3-(methylamino)-3-oxidanylidene-1-[4-(trifluoromethyl)phenyl]propyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxamide
    36458
    S5F    		 1 C14 H17 Cl N6 O InChI=1S/C14H17ClN6O/c15-
    11-4-12(19-13(22)18-11)21
    -6-10(5-20-8-16-17-9-20)1
    4(7-21)2-1-3-14/h4,8-10H,
    1-3,5-7H2,(H,18,19,22)/t1
    0-/m0/s1;
    OWOXMTWYTINFNT-JTQLQIEISA-N    		 c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C
    4)Cl; ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc
    3)C4(CCC4)C2; ClC1=CC(=NC(=O)N1)N1CC(Cn2
    cnnc2)C2(CCC2)C1; c1nncn1CC2CN(CC23CCC3)
    C4=NC(=O)NC(=C4)Cl; ClC1=CC(=NC(=O)N1)N2
    C[CH](Cn3cnnc3)C4(CCC4)C2    		 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
    36459
    S5G
    ZINC000000333336    		 1 C6 H12 N2 O S2 InChI=1S/C6H12N2OS2/c1-6(
    2)4(7-9)11-5(10)8(6)3/h4,
    7,9H,1-3H3/t4-/m1/s1;
    JXYKLMIZMNTBPT-SCSAIBSYSA-N    		 CN1C(=S)S[C@@H](NO)C1(C)C; CC1(C(SC(=S)N
    1C)NO)C; CC1([C@@H](SC(=S)N1C)NO)C; CN1C
    (=S)S[CH](NO)C1(C)C    		 (5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione
    36460
    S5H
    DB08510
    ZINC000011422518    		 2 C25 H38 O5 InChI=1S/C25H38O5/c1-15(2
    6)19-6-7-20-18-5-4-16-14-
    17(30-23(29)9-8-22(27)28)
    10-12-24(16,2)21(18)11-13
    -25(19,20)3/h16-21H,4-14H
    2,1-3H3,(H,27,28)/t16-,17
    -,18-,19+,20-,21-,24-,25+
    /m0/s1;
    UVTGFMKBPVLATL-DSOJQRAMSA-N    		 O=C(O)CCC(=O)OC4CCC3(C1C(C2C(CC1)(C)C(C(
    =O)C)CC2)CCC3C4)C; CC(=O)[CH]1CC[CH]2[CH
    ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC
    (=O)CCC(O)=O; CC(=O)[C@H]1CC[C@H]2[C@@H]
    3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12
    C)OC(=O)CCC(O)=O; CC(=O)C1CCC2C1(CCC3C2C
    CC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C; 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)OC(=O)CCC(=O)O)C)
    C    		 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
    36461
    S5I
    CHEMBL4116008
    DB15499
    ZINC000114483165    		 1 C20 H27 N7 O3 S InChI=1S/C20H27N7O3S/c1-2
    -31(29,30)27-11-9-26(10-1
    2-27)16-7-5-15(6-8-16)24-
    20-22-13-17(18(21)28)19(2
    5-20)23-14-3-4-14/h5-8,13
    -14H,2-4,9-12H2,1H3,(H2,2
    1,28)(H2,22,23,24,25);
    BGLPECHZZQDNCD-UHFFFAOYSA-N    		 CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)
    =O)c(NC4CC4)n3)cc2; CCS(=O)(=O)N1CCN(CC1
    )c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N    		 Cerdulatinib;
    4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide
    36462
    S5J
    CHEMBL231605
    ZINC000019512603    		 3 C13 H17 N3 O InChI=1S/C13H17N3O/c1-17-
    13-5-3-2-4-12(13)16-10-8-
    15(7-6-14)9-11-16/h2-5H,7
    -11H2,1H3;
    CMNAMTJQXKKSGP-UHFFFAOYSA-N    		 COc1ccccc1N2CCN(CC2)CC#N 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile
    36463
    S5K
    CHEMBL5184466    		 4 C17 H20 B N O5 InChI=1S/C17H20BNO5/c20-1
    7(13-8-11-5-6-15(13)24-11
    )19-16(18(21)22)7-10-9-23
    -14-4-2-1-3-12(10)14/h1-4
    ,9,11,13,15-16,21-22H,5-8
    H2,(H,19,20)/t11-,13-,15+
    ,16+/m1/s1;
    RFQDLTYXNINJON-OYNZBZHQSA-N    		 B(C(Cc1coc2c1cccc2)NC(=O)C3CC4CCC3O4)(O)
    O; B([C@H](Cc1coc2c1cccc2)NC(=O)[C@@H]3C
    [C@H]4CC[C@@H]3O4)(O)O; OB(O)[CH](Cc1coc
    2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4; OB(
    O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@
    H]4CC[C@@H]3O4    		 [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
    [(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid;
    [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
    ((R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid;
    [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid
    36464
    S5L    		 2 C29 H26 Cl N5 O3 InChI=1S/C29H26ClN5O3/c1-
    18(36)32-22-8-10-23(11-9-
    22)33-28(37)17-35-15-20-6
    -7-21(30)12-25(20)26(16-3
    5)29(38)34-27-14-31-13-19
    -4-2-3-5-24(19)27/h2-14,2
    6H,15-17H2,1H3,(H,32,36)(
    H,33,37)(H,34,38)/t26-/m1
    /s1;
    MHRZZVXEQPCPTK-AREMUKBSSA-N    		 CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3C(C2
    )C(=O)Nc4cncc5c4cccc5)Cl; CC(=O)Nc1ccc(N
    C(=O)CN2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(
    Cl)ccc5C2)cc1; CC(=O)Nc1ccc(NC(=O)CN2C[C
    @@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
    )cc1; CC(=O)Nc1ccc(cc1)NC(=O)CN1Cc2ccc(C
    l)cc2C(C1)C(=O)Nc1cncc2ccccc21; CC(=O)Nc
    1ccc(cc1)NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C(
    =O)Nc4cncc5c4cccc5)Cl    		 (4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    36465
    S5M
    CHEMBL4755663    		 1 C24 H24 N4 O InChI=1S/C24H24N4O/c1-24(
    2,3)19-10-8-18(9-11-19)23
    (29)26-14-16-4-6-17(7-5-1
    6)21-20-12-13-25-22(20)28
    -15-27-21/h4-13,15H,14H2,
    1-3H3,(H,26,29)(H,25,27,2
    8);
    ODLDMAFDYHTWSE-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4c
    c[nH]c4ncn3; CC(C)(C)c1ccc(cc1)C(=O)NCc2
    ccc(cc2)c3ncnc4[nH]ccc34    		 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
    36466
    S5N    		 2 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-1
    3-10-18(21)20(2)17-9-8-14
    (11-16(13)17)12-19-24(22,
    23)15-6-4-3-5-7-15/h3-11,
    19H,12H2,1-2H3;
    JYPYWRMUXLPCGO-UHFFFAOYSA-N    		 CN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3
    )ccc12; CC1=CC(=O)N(c2c1cc(cc2)CNS(=O)(=
    O)c3ccccc3)C    		 N-((1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)methyl)benzenesulfonamide;
    ~{N}-[(1,4-dimethyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide;
    36467
    S5O    		 1 C14 H17 N5 O2 InChI=1S/C14H17N5O2/c20-1
    4(21)10-3-8-1-2-9(10)5-19
    (4-8)13-11-12(16-6-15-11)
    17-7-18-13/h6-10H,1-5H2,(
    H,20,21)(H,15,16,17,18)/t
    8-,9-,10-/m1/s1;
    QXWCPCWNFDNBBL-OPRDCNLKSA-N    		 OC(=O)[CH]1C[CH]2CC[CH]1CN(C2)c3ncnc4nc[
    nH]c34; OC(=O)[C@@H]1C[C@H]2CC[C@@H]1CN(
    C2)c3ncnc4nc[nH]c34; c1[nH]c2c(n1)ncnc2N
    3C[C@@H]4CC[C@H](C3)[C@@H](C4)C(=O)O; O=
    C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21; c1[
    nH]c2c(n1)ncnc2N3CC4CCC(C3)C(C4)C(=O)O    		 (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid
    36468
    S5P
    ZINC000103556152    		 4 C9 H13 N2 O9 P S InChI=1S/C9H13N2O9PS/c12-
    4-1-5(22)11(9(15)10-4)8-7
    (14)6(13)3(20-8)2-19-21(1
    6,17)18/h1,3,6-8,13-14,22
    H,2H2,(H,10,12,15)(H2,16,
    17,18)/t3-,6-,7-,8-/m1/s1;
    VNOFOHWXLQGLEX-YXZULKJRSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    C(=CC(=O)NC2=O)S; O[C@H]1[C@@H](O)[C@@H]
    (O[C@@H]1CO[P](O)(O)=O)N2C(=CC(=O)NC2=O)
    S; O=C1NC(=O)N(C(S)=C1)C2OC(C(O)C2O)COP(
    =O)(O)O; C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO
    P(=O)(O)O)O)O)S; C1=C(N(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)
    S    		 6-sulfanyluridine-5'-phosphate;
    6-mercaptouridine-5'-monophosphate
    36469
    S5Q    		 4 C Fe8 S9 InChI=1S/C.8Fe.9S/q+2;;;;
    ;;;;;;;;6*-1;
    ARHQIUGQOSHZFD-UHFFFAOYSA-N    		 [C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]3
    2[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]
    8[Fe]9[S-]12; S1[Fe]23[S-]4[Fe]5[S-]2[Fe
    ]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[
    C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]
    57    		 FeFe cofactor
    36470
    S5R    		 1 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-7
    -10(16)9(4-14-12(2,6-15)1
    1(17)18)8(3-13-7)5-22-23(
    19,20)21/h3,14-16H,4-6H2,
    1-2H3,(H,17,18)(H2,19,20,
    21)/t12-/m1/s1;
    FVZJSLHHGJVQIU-GFCCVEGCSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@](C)(CO)C(
    =O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(
    CO)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)
    CNC(C)(CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O
    )c(CN[C@](C)(CO)C(O)=O)c1O    		 (2~{R})-2-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
    36471
    S5S    		 0 H4 S5 InChI=1S/H4S5/c1-4-5(2)3/
    h1-3,5H;
    NPJWVHXXTSLARH-UHFFFAOYSA-N    		 SSS(S)S; SS[SH](S)S 2-sulfanyl-2lambda~4~-tetrasulfane
    36472
    S5T    		 1 O39 Si W11 InChI=1S/O4Si.35O.11W/c1-
    5(2,3)4;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;
    IXGGAOASOAZEII-UHFFFAOYSA-N    		 O=[W]12(=O)O[W]345(=O)O[W]678(=O)O[W]9%1
    0(=O)(O3)O[W]%11%12%13(=O)O[W]%14%15(=O)
    (O6)O[W]%16%17(=O)(O7)O[W]%18(=O)(O1)(O4
    )O[W]%19(=O)(=O)(O%16)O[W](=O)(=O)(O%14)
    (O%11)[O]%12%15[Si](O[W](=O)(=O)(O2)(O9)
    O%13)([O]58%10)[O]%17%18%19; O=[W]12(=O)
    O[W]345(=O)O[W]678(=O)O[W]9%10(=O)(O3)O[
    W]%11%12%13(=O)O[W]%14%15(=O)(O6)O[W]%16
    %17(=O)(O7)O[W]%18(=O)(O1)(O4)O[W]%19(=O
    )(=O)(O%16)O[W](=O)(=O)(O%14)(O%11)[O]%1
    2%15[Si@](O[W](=O)(=O)(O2)(O9)O%13)([O]5
    8%10)[O]%17%18%19; O=[W]123(=O)O[W]45(=O
    )(=O)O1[Si]67O89[W]1%10(=O)(=O)O[W]%11%1
    2(=O)(=O)O66[W]%13(=O)(O4)(O%11)O[W]4%11
    (=O)(O5)O75[W]7(=O)(O2)(O4)O[W]8(=O)(O3)
    (O1)O[W]91(=O)(O%10)O[W]6(=O)(O%12)(O%13
    )O[W]5(=O)(O7)(O%11)O1    		 Monolacunary Keggin (STA)
    36473
    S5U    		 2 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c1-16
    (6-2-3-9(17)18)12(19)10-8
    -4-5-13-11(8)15-7-14-10/h
    4-5,7H,2-3,6H2,1H3,(H,17,
    18)(H,13,14,15);
    LEKMKDGQMQYONU-UHFFFAOYSA-N    		 O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12; CN(C
    CCC(O)=O)C(=O)c1ncnc2[nH]ccc12; CN(CCCC(
    =O)O)C(=O)c1c2cc[nH]c2ncn1    		 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
    36474
    S5V
    CHEMBL281202
    DB16404
    ZINC000000967563    		 2 C10 H14 O InChI=1S/C10H14O/c1-7(2)9
    -5-4-8(3)10(11)6-9/h4-7,1
    1H,1-3H3;
    RECUKUPTGUEGMW-UHFFFAOYSA-N    		 CC(C)c1ccc(C)c(O)c1; Cc1ccc(cc1O)C(C)C 2-methyl-5-propan-2-yl-phenol
    36475
    S5W
    CHEMBL4856457    		 2 C41 H51 N O9 InChI=1S/C41H51NO9/c1-45-
    34-19-17-27(23-35(34)46-2
    )16-18-33-29-13-10-14-31(
    24-29)49-21-22-50-39-36(4
    7-3)25-30(26-37(39)48-4)3
    8(28-11-6-5-7-12-28)40(43
    )42-20-9-8-15-32(42)41(44
    )51-33/h10,13-14,17,19,23
    -26,28,32-33,38H,5-9,11-1
    2,15-16,18,20-22H2,1-4H3/
    t32-,33+,38-/m0/s1;
    HANZAPZKUAFCGC-YGCWAPBFSA-N    		 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)
    c5)cc1OC; COc1ccc(CC[C@H]2OC(=O)[C@@H]3C
    CCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCO
    c6cccc2c6)c(OC)c5)cc1OC; COc1ccc(cc1OC)C
    CC2c3cccc(c3)OCCOc4c(cc(cc4OC)C(C(=O)N5C
    CCCC5C(=O)O2)C6CCCCC6)OC; COc1ccc(cc1OC)
    CC[C@@H]2c3cccc(c3)OCCOc4c(cc(cc4OC)[C@@
    H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC    		 Macrocyclic SAFit analogue 55
    36476
    S5Y    		 3 C6 H14 O2 S InChI=1S/C6H14O2S/c1-2-7-
    3-4-8-5-6-9/h9H,2-6H2,1H3;
    LIAMZAFGRCLLJR-UHFFFAOYSA-N    		 CCOCCOCCS 2-(2-ethoxyethoxy)ethanethiol
    36477
    S5Z
    CHEMBL4076158    		 2 C14 H12 O2 S InChI=1S/C14H12O2S/c15-14
    (16)13-7-6-11(8-12(13)9-1
    7)10-4-2-1-3-5-10/h1-8,17
    H,9H2,(H,15,16);
    OJGNJYVRHUYKQS-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1CS)c2ccccc2; c1ccc(cc1)c2
    ccc(c(c2)CS)C(=O)O    		 4-phenyl-2-(sulfanylmethyl)benzoic acid
    36478
    S60
    CHEMBL1235810
    DB08511    		 1 C10 H9 N5 O InChI=1S/C10H9N5O/c1-4-12
    -7-2-5-6(3-8(7)13-4)14-10
    (11)15-9(5)16/h2-3H,1H3,(
    H,12,13)(H3,11,14,15,16);
    PLJNUNPYZVVIRA-UHFFFAOYSA-N    		 Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N; O=C1c3c
    (N=C(N)N1)cc2nc(nc2c3)C; Cc1[nH]c2cc3C(=
    O)NC(=Nc3cc2n1)N    		 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    2-methyl-lin-Benzoguanine
    36479
    S61
    CHEMBL3145341
    ZINC000095557410    		 2 C20 H18 F N3 O4 InChI=1S/C20H18FN3O4/c1-1
    2-6-2-3-7-13(12)15(11-19(
    26)27)22-20(28)16-10-18(2
    5)24(23-16)17-9-5-4-8-14(
    17)21/h2-10,15,23H,11H2,1
    H3,(H,22,28)(H,26,27)/t15
    -/m0/s1;
    DGGLFHJMXJUSDG-HNNXBMFYSA-N    		 O=C(O)CC(c1ccccc1C)NC(=O)C3=CC(=O)N(c2c(
    F)cccc2)N3; Cc1ccccc1[C@H](CC(O)=O)NC(=O
    )C2=CC(=O)N(N2)c3ccccc3F; Cc1ccccc1[C@H]
    (CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F;
    Cc1ccccc1C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)c
    3ccccc3F; Cc1ccccc1[CH](CC(O)=O)NC(=O)C2
    =CC(=O)N(N2)c3ccccc3F    		 (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
    36480
    S62
    ZINC000001714720    		 2 C7 H5 N O6 S3 InChI=1S/C7H5NO6S3/c9-16(
    10,11)4-1-2-6-5(3-4)8-7(1
    5-6)17(12,13)14/h1-3H,(H,
    9,10,11)(H,12,13,14);
    LPQVEXUZOUXFTH-UHFFFAOYSA-N    		 O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O; c1c
    c2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O; O[S]
    (=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O    		 1,3-benzothiazole-2,5-disulfonic acid
    36481
    S63    		 1 C15 H16 Cl N3 O3 InChI=1S/C15H16ClN3O3/c1-
    15(14(21)22)3-5-19(8-15)1
    1(20)6-9-7-18-13-12(9)10(
    16)2-4-17-13/h2,4,7H,3,5-
    6,8H2,1H3,(H,17,18)(H,21,
    22)/t15-/m1/s1;
    TVSPUBDQAPCPQX-OAHLLOKOSA-N    		 CC1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(
    =O)O; C[C]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(C
    l)c23)C(O)=O; C[C@]1(CCN(C1)C(=O)Cc2c[nH
    ]c3c2c(ccn3)Cl)C(=O)O; CC1(CCN(C1)C(=O)C
    c1c[NH]c2nccc(Cl)c21)C(=O)O; C[C@]1(CCN(
    C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O    		 (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
    36482
    S64    		 1 C14 H17 N O S InChI=1S/C14H17NOS/c1-16-
    11-4-2-10(3-5-11)14-12-7-
    9-17-13(12)6-8-15-14/h2-5
    ,12-13H,6-9H2,1H3/t12-,13
    +/m0/s1;
    UUZJLPGKBGVKQC-QWHCGFSZSA-N    		 COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3; CO
    c1ccc(cc1)C2=NCCC3C2CCS3; COc1ccc(cc1)C2
    =NCC[C@H]3SCC[C@H]23; COc1ccc(cc1)C2=NCC
    [CH]3SCC[CH]23    		 (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine
    36483
    S65
    ZINC000002382701    		 1 C10 H5 Cl7 O InChI=1S/C10H5Cl7O/c11-3-
    1-2(4-5(3)18-4)9(15)7(13)
    6(12)8(1,14)10(9,16)17/h1
    -5H/t1-,2+,3+,4+,5-,8+,9-
    /m0/s1;
    ZXFXBSWRVIQKOD-WOBUKFROSA-N    		 C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)
    Cl)Cl)Cl; Cl[C@H]1[C@@H]2O[C@@H]2[C@H]3[
    C@@H]1[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(Cl)C
    l)Cl; [C@@H]12[C@@H]([C@H]([C@H]3[C@@H]1
    O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)C
    l)Cl; Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(C
    l)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl    		 heptachlor endo-epoxide;
    (1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene
    36484
    S68
    ZINC000103600799    		 2 C9 H6 Cl6 O3 S InChI=1S/C9H6Cl6O3S/c10-5
    -6(11)8(13)4-2-18-19(16)1
    7-1-3(4)7(5,12)9(8,14)15/
    h3-4H,1-2H2/t3-,4+,7-,8+,
    19+;
    RDYMFSUJUZBWLH-BEJSPLBDSA-N    		 ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C
    @@H]3[C@@]1(Cl)C2(Cl)Cl; C1[C@@H]2[C@H](
    COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)
    Cl)Cl)Cl; ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=
    O)OC[CH]3[C]1(Cl)C2(Cl)Cl; C1C2C(COS(=O)
    O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl    		 endosulfan;
    6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide;
    (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide
    36485
    S69
    ZINC000095921077    		 1 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c1-11
    -6-13(20)9-16(21)15(11)10
    -18-19-17(22)8-12-4-3-5-1
    4(7-12)23-2/h3-7,9-10,20-
    21H,8H2,1-2H3,(H,19,22)/b
    18-10+;
    BVOFXQXPHVPLFB-VCHYOVAHSA-N    		 Cc1cc(cc(c1C=NNC(=O)Cc2cccc(c2)OC)O)O; C
    c1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O;
    COc1cccc(CC(=O)NN=Cc2c(C)cc(O)cc2O)c1; C
    Oc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1;
    O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2    		 N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
    36486
    S6B    		 1 C10 H9 Cl N2 O InChI=1S/C10H9ClN2O/c11-9
    -5-8(6-14)1-2-10(9)13-4-3
    -12-7-13/h1-5,7,14H,6H2;
    GOZGKDDBSIDBIJ-UHFFFAOYSA-N    		 OCc1ccc(n2ccnc2)c(Cl)c1; c1cc(c(cc1CO)Cl
    )n2ccnc2    		 3-chloranyl-4-imidazol-1-yl-benzaldehyde
    36487
    S6C    		 1 C12 H15 N5 O2 InChI=1S/C12H15N5O2/c18-9
    (19)4-8-2-1-3-17(5-8)12-1
    0-11(14-6-13-10)15-7-16-1
    2/h6-8H,1-5H2,(H,18,19)(H
    ,13,14,15,16)/t8-/m0/s1;
    OHVACHOAZRWEJX-QMMMGPOBSA-N    		 OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23; O=
    C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12; c1[nH]c
    2c(n1)ncnc2N3CCCC(C3)CC(=O)O; c1[nH]c2c(
    n1)ncnc2N3CCC[C@H](C3)CC(=O)O; OC(=O)C[C
    @@H]1CCCN(C1)c2ncnc3nc[nH]c23    		 [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
    36488
    S6D
    CHEMBL4549658    		 2 C16 H19 F3 N4 O2 InChI=1S/C16H19F3N4O2/c1-
    8-2-3-23(8)15-20-12(16(17
    ,18)19)5-13(21-15)22-6-10
    -9(4-14(24)25)11(10)7-22/
    h5,8-11H,2-4,6-7H2,1H3,(H
    ,24,25)/t8-,9-,10-,11+/m0
    /s1;
    MDUYWDNWFXSMJJ-XWLWVQCSSA-N    		 C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H]
    4[C@H](C3)C4CC(O)=O; CC1CCN1c2nc(cc(n2)N
    3CC4C(C3)C4CC(=O)O)C(F)(F)F; C[C@H]1CCN1
    c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)
    C(F)(F)F; C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)
    N3C[CH]4[CH](C3)C4CC(O)=O    		 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
    36489
    S6E    		 1 C10 H6 Cl8 InChI=1S/C10H6Cl8/c11-3-1
    -2-4(5(3)12)9(16)7(14)6(1
    3)8(2,15)10(9,17)18/h2-5H
    ,1H2/t2-,3-,4-,5-,8-,9+/m
    1/s1;
    BIWJNBZANLAXMG-ISYKBROGSA-N    		 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)C
    l)Cl)Cl; C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl
    )Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)
    Cl; Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(
    =C(Cl)[C]2(Cl)C3(Cl)Cl)Cl; Cl[C@@H]1C[C@
    @H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@
    @]2(Cl)C3(Cl)Cl)Cl    		 (-)cis-chlordane;
    (1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene;
    (1S,2R,3aR,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
    36490
    S6F    		 0 C11 H12 Cl N O2 InChI=1S/C11H12ClNO2/c1-8
    (15)13-10(7-14)6-9-4-2-3-
    5-11(9)12/h2-5,7,10H,6H2,
    1H3,(H,13,15)/t10-/m0/s1;
    SQWFVCDBFWOPNV-JTQLQIEISA-N    		 CC(=O)N[C@@H](Cc1ccccc1Cl)C=O; CC(=O)N[C
    H](Cc1ccccc1Cl)C=O; CC(=O)NC(Cc1ccccc1Cl
    )C=O    		 ~{N}-[(2~{S})-1-(2-chlorophenyl)-3-oxidanylidene-propan-2-yl]ethanamide
    36491
    S6G
    ZINC000001609814    		 0 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -10-13-8-7(9(23)14-10)12-
    3-15(8)6-1-4(16)5(21-6)2-
    20-22(17,18)19/h3-6,16H,1
    -2H2,(H2,17,18,19)(H3,11,
    13,14,23)/t4-,5+,6+/m0/s1;
    YIPMDIYPXBPBNC-KVQBGUIXSA-N    		 S=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)
    (O)O; NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O)
    [CH](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=S
    )N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)
    O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C
    (NC2=S)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)N=C(NC2=S)N    		 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    36492
    S6H
    ZINC000001648336    		 2 C10 H6 Cl8 InChI=1S/C10H6Cl8/c11-3-1
    -2-4(5(3)12)9(16)7(14)6(1
    3)8(2,15)10(9,17)18/h2-5H
    ,1H2/t2-,3-,4-,5-,8-,9+/m
    0/s1;
    BIWJNBZANLAXMG-KMMBHOGFSA-N    		 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)C
    l)Cl)Cl; C1[C@H]2[C@@H]([C@H]([C@H]1Cl)C
    l)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
    ; Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C
    (Cl)[C]2(Cl)C3(Cl)Cl)Cl; Cl[C@H]1C[C@H]2
    [C@@H]([C@H]1Cl)[C@@]3(Cl)C(=C(Cl)[C@]2(
    Cl)C3(Cl)Cl)Cl    		 (+)cis-chlordane;
    (1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene;
    (1R,2S,3aS,4S,7R,7aS)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
    36493
    S6I
    CHEMBL1615215    		 1 C12 H17 N3 O3 S InChI=1S/C12H17N3O3S/c13-
    19(17,18)11-7-5-10(6-8-11
    )15-12(16)14-9-3-1-2-4-9/
    h5-9H,1-4H2,(H2,13,17,18)
    (H2,14,15,16);
    QRZYENXYGGOPSS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1; O=
    C(Nc1ccc(cc1)S(=O)(=O)N)NC2CCCC2; c1cc(c
    cc1NC(=O)NC2CCCC2)S(=O)(=O)N    		 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide
    36494
    S6J
    CHEMBL4760155    		 2 C17 H19 F3 N4 O2 InChI=1S/C17H19F3N4O2/c1-
    8-14(26)6-24(8)16-9(3-21)
    13(17(18,19)20)2-15(22-16
    )23-4-10-11(5-23)12(10)7-
    25/h2,8,10-12,14,25-26H,4
    -7H2,1H3/t8-,10-,11+,12+,
    14+/m0/s1;
    GRYXXSZANMHFDN-QTSITOFLSA-N    		 CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(
    F)F)C#N)O; C[C@H]1[C@@H](CN1c2c(c(cc(n2)
    N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O;
    C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N
    3C[CH]4C(CO)[CH]4C3; C[C@H]1[C@H](O)CN1c
    2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@
    @H]4C3    		 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    36495
    S6K    		 2 C27 H25 Cl N4 O3 S InChI=1S/C27H25ClN4O3S/c1
    -18-13-32(24-12-30-11-19-
    4-2-3-5-22(19)24)25(33)27
    (18)16-31(14-20-6-7-21(28
    )10-23(20)27)36(34,35)17-
    26(15-29)8-9-26/h2-7,10-1
    2,18H,8-9,13-14,16-17H2,1
    H3/t18-,27-/m0/s1;
    WAAAIQKYRCBKNL-MYUZEXMDSA-N    		 C[C@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)
    S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6; CC1
    CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC
    4(CC4)C#N)c5cncc6c5cccc6; C[CH]1CN(C(=O)
    [C]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC
    4)C#N)c5cncc6ccccc56; C[C@H]1CN(C(=O)[C@
    @]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4
    )C#N)c5cncc6ccccc56; N#CC1(CC1)CS(=O)(=O
    )N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2C)c1cncc
    2ccccc21    		 1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    36496
    S6L
    CHEMBL3422658
    ZINC000231375033    		 1 C24 H21 N5 O2 InChI=1S/C24H21N5O2/c25-1
    3-21-20-12-19(31-18-8-6-1
    7(7-9-18)28-23(30)14-26)1
    0-11-22(20)29(24(21)27)15
    -16-4-2-1-3-5-16/h1-12H,1
    4-15,26-27H2,(H,28,30);
    RVTAACJVJXEMFR-UHFFFAOYSA-N    		 NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C
    #N)c3c2)cc1; c1ccc(cc1)Cn2c3ccc(cc3c(c2N
    )C#N)Oc4ccc(cc4)NC(=O)CN    		 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide
    36497
    S6M    		 0 C20 H31 N6 O9 P InChI=1S/C20H31N6O9P/c1-1
    9(2)7-11(8-20(3,4)26(19)3
    0)25-9-12(22-23-25)15-16(
    28)13(10-34-36(31,32)33)3
    5-17(15)24-6-5-14(27)21-1
    8(24)29/h5-6,9,11,13,15-1
    7,28,30H,7-8,10H2,1-4H3,(
    H,21,27,29)(H2,31,32,33)/
    t13-,15-,16-,17-/m1/s1;
    YUAIZSADZZEHSX-MWQQHZPXSA-N    		 CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[CH]3[CH](
    O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4
    =O; CC1(CC(CC(N1O)(C)C)n2cc(nn2)C3C(C(OC
    3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C; CC1(CC
    (CC(N1O)(C)C)n2cc(nn2)[C@@H]3[C@@H]([C@H
    ](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C
    ; CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[C@@H]3[
    C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=C
    C(=O)NC4=O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
    36498
    S6N    		 1 C15 H18 N4 O3 InChI=1S/C15H18N4O3/c1-15
    (2)5-3-9(14(21)22)7-19(15
    )13(20)11-10-4-6-16-12(10
    )18-8-17-11/h4,6,8-9H,3,5
    ,7H2,1-2H3,(H,21,22)(H,16
    ,17,18)/t9-/m0/s1;
    LHAVLCJMCJXCKW-VIFPVBQESA-N    		 CC1(CCC(CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)
    C; CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc
    23)C(O)=O; O=C(c1ncnc2[NH]ccc21)N1CC(CCC
    1(C)C)C(=O)O; CC1(C)CC[CH](CN1C(=O)c2ncn
    c3[nH]ccc23)C(O)=O; CC1(CC[C@@H](CN1C(=O
    )c2c3cc[nH]c3ncn2)C(=O)O)C    		 (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
    36499
    S6O    		 1 C23 H27 Cl N4 O2 S InChI=1S/C23H27ClN4O2S/c1
    -23(2,30-16-10-8-15(24)9-
    11-16)22(29)28(4)13-12-27
    (3)18-6-5-7-19-17(18)14-2
    0(31-19)21(25)26/h5-11,14
    H,12-13H2,1-4H3,(H3,25,26
    );
    WWBHPHFJJFVXBN-UHFFFAOYSA-N    		 CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)
    (C)Oc3ccc(Cl)cc3; CC(C)(C(=O)N(C)CCN(C)c
    1cccc2c1cc(s2)C(=N)N)Oc3ccc(cc3)Cl; [H]/
    N=C(/c1cc2c(cccc2s1)N(C)CCN(C)C(=O)C(C)(
    C)Oc3ccc(cc3)Cl)\N    		 ~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide
    36500
    S6P
    DB02548
    ZINC000002516111    		 45 C6 H15 O9 P InChI=1S/C6H15O9P/c7-1-3(
    8)5(10)6(11)4(9)2-15-16(1
    2,13)14/h3-11H,1-2H2,(H2,
    12,13,14)/t3-,4+,5+,6+/m0
    /s1;
    GACTWZZMVMUKNG-SLPGGIOYSA-N    		 O=P(O)(O)OCC(O)C(O)C(O)C(O)CO; OC[CH](O)
    [CH](O)[CH](O)[CH](O)CO[P](O)(O)=O; OC[C
    @H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(
    O)=O; C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O; C
    ([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)
    O)O)O)O)O    		 D-SORBITOL-6-PHOSPHATE;
    1-O-PHOSPHONO-D-GLUCITOL;
    D-GLUCITOL-6-PHOSPHATE
    36501
    S6Q
    CHEMBL368698
    ZINC000028132342    		 1 C23 H22 N2 O3 S InChI=1S/C23H22N2O3S/c26-
    29(27,20-10-5-2-6-11-20)2
    5-16-14-21-22(25)12-7-13-
    23(21)28-17-15-24-18-19-8
    -3-1-4-9-19/h1-14,16,24H,
    15,17-18H2;
    WWCIYLXNRVTMRO-UHFFFAOYSA-N    		 c1ccc(cc1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4c
    cccc4; O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)c
    ccc12)c4ccccc4    		 ~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine
    36502
    S6R    		 1 C34 H31 Cl N2 O5 InChI=1S/C34H31ClN2O5/c35
    -29-8-4-7-28(22-29)26-11-
    13-27(14-12-26)32(39)37-1
    9-17-34(18-20-37,33(40)41
    )36-31(38)21-24-9-15-30(1
    6-10-24)42-23-25-5-2-1-3-
    6-25/h1-16,22H,17-21,23H2
    ,(H,36,38)(H,40,41);
    GRMOWKNKIVEDRP-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(cc2)CC(=O)NC3(CCN(CC3)
    C(=O)c4ccc(cc4)c5cccc(c5)Cl)C(=O)O; OC(=
    O)C1(CCN(CC1)C(=O)c2ccc(cc2)c3cccc(Cl)c3
    )NC(=O)Cc4ccc(OCc5ccccc5)cc4    		 1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid
    36503
    S6S
    CHEMBL4754053    		 2 C18 H19 F3 N4 O3 InChI=1S/C18H19F3N4O3/c1-
    8-14(26)7-25(8)17-10(4-22
    )13(18(19,20)21)3-15(23-1
    7)24-5-11-9(2-16(27)28)12
    (11)6-24/h3,8-9,11-12,14,
    26H,2,5-7H2,1H3,(H,27,28)
    /t8-,9-,11-,12+,14+/m0/s1;
    BMYWDILFDVCFJX-GMEDAVPMSA-N    		 C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F
    )N3C[C@H]4[C@@H](C3)C4CC(O)=O; CC1C(CN1c
    2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F)
    C#N)O; C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[
    C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O;
    C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)
    N3C[CH]4[CH](C3)C4CC(O)=O    		 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
    36504
    S6T
    CHEMBL1867271
    ZINC000002531043    		 2 C17 H26 Cl N O2 InChI=1S/C17H26ClNO2/c1-4
    -11-21-12-10-19(16(20)13-
    18)17-14(5-2)8-7-9-15(17)
    6-3/h7-9H,4-6,10-13H2,1-3
    H3;
    YLPGTOIOYRQOHV-UHFFFAOYSA-N    		 CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC; CCCOCCN
    (c1c(cccc1CC)CC)C(=O)CCl    		 pretilachlor;
    2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide;
    2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
    36505
    S6U    		 1 C12 H12 N4 O4 InChI=1S/C12H12N4O4/c17-1
    1(19-5-3-16-4-6-20-12(16)
    18)9-8-1-2-13-10(8)15-7-1
    4-9/h1-2,7H,3-6H2,(H,13,1
    4,15);
    RHERHAVCXHCXQJ-UHFFFAOYSA-N    		 O=C1OCCN1CCOC(=O)c1ncnc2[NH]ccc21; O=C1O
    CCN1CCOC(=O)c2ncnc3[nH]ccc23; c1c[nH]c2c
    1c(ncn2)C(=O)OCCN3CCOC3=O    		 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
    36506
    S6V
    CHEMBL1372697
    ZINC000000179057    		 4 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c17-1
    2-7-4-9-16(12)10-8-14-13(
    18)15-11-5-2-1-3-6-11/h1-
    3,5-6H,4,7-10H2,(H2,14,15
    ,18);
    OYRHWZOYGOUXNC-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCCN2CCCC2=O; O=C(NCCN1C
    CCC1=O)Nc2ccccc2    		 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea
    36507
    S6W
    ZINC000001532157    		 1 C12 H4 Cl2 F6 N4 O S InChI=1S/C12H4Cl2F6N4OS/c
    13-5-1-4(11(15,16)17)2-6(
    14)8(5)24-10(22)9(7(3-21)
    23-24)26(25)12(18,19)20/h
    1-2H,22H2/t26-/m1/s1;
    ZOCSXAVNDGMNBV-AREMUKBSSA-N    		 Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(
    cc2Cl)C(F)(F)F; Nc1n(nc(C#N)c1[S@@](=O)C
    (F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F; c1c(cc
    (c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)C
    l)C(F)(F)F    		 fipronil;
    5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;
    5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile;
    5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinyl pyrazole;
    5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-[(~{R})-trifluoromethylsulfinyl]pyrazole-3-carbonitrile
    36508
    S6X    		 1 C21 H20 Cl N3 O2 S InChI=1S/C21H20ClN3O2S/c1
    -21(2,27-17-8-6-15(22)7-9
    -17)20(26)25-16-5-3-4-13(
    10-16)14-11-18(19(23)24)2
    8-12-14/h3-12H,1-2H3,(H3,
    23,24)(H,25,26);
    UNSWMHORLVWMFZ-UHFFFAOYSA-N    		 CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc
    3ccc(cc3)Cl; [H]/N=C(/c1cc(cs1)c2cccc(c2
    )NC(=O)C(C)(C)Oc3ccc(cc3)Cl)\N; CC(C)(Oc
    1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N
    )=N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranylphenoxy)-2-methyl-propanamide
    36509
    S6Y
    ZINC000004384241    		 4 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c1-5(2
    )3-6-4-7(8(12)13)11-9(14)
    10-6/h4-5H,3H2,1-2H3,(H,1
    2,13)(H,10,11,14);
    WDIFSCKLWBVBLR-UHFFFAOYSA-N    		 CC(C)CC1=NC(=O)NC(=C1)C(=O)O; CC(C)CC1=N
    C(=O)NC(=C1)C(O)=O    		 6-(2-methylpropyl)-2-oxidanylidene-5~{H}-pyrimidine-4-carboxylic acid
    36510
    S6Z
    CHEMBL1080648
    ZINC000005442490    		 1 C15 H18 Cl2 N2 O3 InChI=1S/C15H18Cl2N2O3/c1
    -8(2)21-12-7-11(9(16)6-10
    (12)17)19-14(20)22-13(18-
    19)15(3,4)5/h6-8H,1-5H3;
    CHNUNORXWHYHNE-UHFFFAOYSA-N    		 CC(C)Oc1cc(c(cc1Cl)Cl)N2C(=O)OC(=N2)C(C)
    (C)C; CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(
    Cl)cc1Cl    		 oxadiazon;
    3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one;
    5-(tert-butyl)-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one
    36511
    S70
    ZINC000005829467    		 1 C4 H10 O9 P2 InChI=1S/C4H10O9P2/c5-3(1
    -13-15(10,11)12)4(6)2-14(
    7,8)9/h3,5H,1-2H2,(H2,7,8
    ,9)(H2,10,11,12)/t3-/m0/s
    1;
    ISHNYNQEXZYUQN-VKHMYHEASA-N    		 C([C@@H](C(=O)CP(=O)(O)O)O)OP(=O)(O)O; C
    (C(C(=O)CP(=O)(O)O)O)OP(=O)(O)O; O=P(O)(
    O)OCC(O)C(=O)CP(=O)(O)O; O[CH](CO[P](O)(
    O)=O)C(=O)C[P](O)(O)=O; O[C@@H](CO[P](O)
    (O)=O)C(=O)C[P](O)(O)=O    		 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID
    36512
    S71
    CHEMBL3262026
    ZINC000098209390    		 8 C22 H28 N6 InChI=1S/C22H28N6/c1-14-5
    -19(27-21(24)7-14)4-3-16-
    9-18(13-26-12-16)17(11-23
    )10-20-6-15(2)8-22(25)28-
    20/h5-9,12-13,17H,3-4,10-
    11,23H2,1-2H3,(H2,24,27)(
    H2,25,28)/t17-/m0/s1;
    HKLFDCGBVFYQPQ-KRWDZBQOSA-N    		 Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)c
    c(N)n3)c1; Cc1cc(nc(c1)N)CCc2cc(cnc2)C(C
    c3cc(cc(n3)N)C)CN; Cc1cc(N)nc(CCc2cncc(c
    2)[C@H](CN)Cc3cc(C)cc(N)n3)c1; Cc1cc(nc(
    c1)N)CCc2cc(cnc2)[C@@H](Cc3cc(cc(n3)N)C)
    CN; n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc
    (c3)C)CN)C    		 (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine
    36513
    S72    		 4 C29 H35 F N6 O3 InChI=1S/C29H35FN6O3/c1-2
    0-28(33-34-36(20)18-22-6-
    4-3-5-7-22)29(39)32-25-14
    -10-21(11-15-25)16-27(38)
    35(19-26(37)31-2)17-23-8-
    12-24(30)13-9-23/h3-9,12-
    13,21,25H,10-11,14-19H2,1
    -2H3,(H,31,37)(H,32,39)/t
    21-,25+;
    VLFIXXJBXZWQID-IVHGUIJPSA-N    		 CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@
    H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C; Cc1c(n
    nn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4
    ccc(cc4)F)CC(=O)NC; CNC(=O)CN(Cc1ccc(F)c
    c1)C(=O)C[CH]2CC[CH](CC2)NC(=O)c3nnn(Cc4
    ccccc4)c3C; Cc1c(nnn1Cc2ccccc2)C(=O)NC3C
    CC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC    		 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
    36514
    S73    		 1 C19 H20 F3 N3 O4 InChI=1S/C19H20F3N3O4/c20
    -19(21,22)29-17-5-1-13(2-
    6-17)10-24-8-7-16(11-24)2
    3-15-4-3-14(12-26)18(9-15
    )25(27)28/h1-6,9,16,23,26
    H,7-8,10-12H2/t16-/m0/s1;
    BFPNKWNLPSACDB-INIZCTEOSA-N    		 c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+]
    (=O)[O-])CO)OC(F)(F)F; OCc1ccc(N[CH]2CCN
    (C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O
    ; OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(OC(F)(F)F
    )cc3)cc1[N+]([O-])=O; [N+](c1c(CO)ccc(c1
    )NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O
    ; c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O
    )[O-])CO)OC(F)(F)F    		 (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
    36515
    S74
    CHEMBL3401634
    ZINC000263621138    		 2 C30 H32 N2 O4 InChI=1S/C30H32N2O4/c33-2
    6(34)16-13-21-11-14-24(15
    -12-21)36-25-17-19-32(20-
    18-25)30(35)31-29-27(22-7
    -3-1-4-8-22)28(29)23-9-5-
    2-6-10-23/h1-12,14-15,25,
    27-29H,13,16-20H2,(H,31,3
    5)(H,33,34)/t27-,28+,29+;
    VQQDJLMIDZHNMF-WLNZHLEZSA-N    		 c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC
    3)Oc4ccc(cc4)CCC(=O)O)c5ccccc5; c1ccc(cc
    1)C2C(C2NC(=O)N3CCC(CC3)Oc4ccc(cc4)CCC(=
    O)O)c5ccccc5; OC(=O)CCc1ccc(O[CH]2CCN(CC
    2)C(=O)N[CH]3[CH]([CH]3c4ccccc4)c5ccccc5
    )cc1; OC(=O)CCc1ccc(O[C@H]2CCN(CC2)C(=O)
    N[C@@H]3[C@H]([C@H]3c4ccccc4)c5ccccc5)cc
    1; O=C(NC3C(c1ccccc1)C3c2ccccc2)N5CCC(Oc
    4ccc(cc4)CCC(=O)O)CC5    		 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid
    36516
    S76
    ZINC000001569825    		 1 C5 H7 N3 O2 InChI=1S/C5H7N3O2/c1-6-3-
    2-4(9)8-5(10)7-3/h2H,1H3,
    (H3,6,7,8,9,10);
    ISUVRRPGXQIRDM-UHFFFAOYSA-N    		 CNC1=CC(=O)NC(=O)N1 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE
    36517
    S77
    CHEMBL4462495
    ZINC000231368546    		 6 C18 H19 F N6 InChI=1S/C18H19FN6/c1-24-
    12-22-23-17(24)13-6-9-25(
    10-7-13)18-15(3-2-8-20-18
    )14-4-5-16(19)21-11-14/h2
    -5,8,11-13H,6-7,9-10H2,1H
    3;
    AJIAMIPUWJQSPR-UHFFFAOYSA-N    		 Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F;
    Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4    		 2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
    36518
    S78    		 1 C28 H38 N3 O3 InChI=1S/C28H37N3O3/c1-28
    (2,3)34-27(32)31-16-8-11-
    23(21-31)19-29-15-18-33-2
    6-13-7-12-25-24(26)14-17-
    30(25)20-22-9-5-4-6-10-22
    /h4-7,9-10,12-14,17,23,29
    H,8,11,15-16,18-21H2,1-3H
    3/p+1/t23-/m1/s1;
    JFPVRNAGSDCRRM-HSZRJFAPSA-O    		 CC(C)(C)OC(=O)N1CCCC(C1)C[NH2+]CCOc2cccc
    3c2ccn3Cc4ccccc4; CC(C)(C)OC(=O)N1CCC[C@
    H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
    ; CC(C)(C)OC(=O)N1CCC[CH](C[NH2+]CCOc2cc
    cc3n(Cc4ccccc4)ccc23)C1; CC(C)(C)OC(=O)N
    1CCC[C@@H](C1)C[NH2+]CCOc2cccc3c2ccn3Cc4
    ccccc4    		 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium;
    [(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium
    36519
    S79
    DB08512
    ZINC000016052484    		 1 C20 H16 N6 O InChI=1S/C20H16N6O/c21-19
    -23-15-9-17-16(8-14(15)18
    (27)26-19)24-20(25-17)22-
    10-12-6-3-5-11-4-1-2-7-13
    (11)12/h1-9H,10H2,(H2,22,
    24,25)(H3,21,23,26,27);
    MCEZMMDIEXECTI-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=
    O)NC(=N5)N; NC1=Nc2cc3[nH]c(NCc4cccc5ccc
    cc45)nc3cc2C(=O)N1; O=C1NC(=Nc3c1cc2nc(n
    c2c3)NCc5c4ccccc4ccc5)N    		 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    36520
    S7A
    ZINC000022148031    		 2 C7 H11 F3 N2 O InChI=1S/C7H11F3N2O/c8-7(
    9,10)5-6(13)12-3-1-11-2-4
    -12/h11H,1-5H2;
    RUISULBDMIMYAZ-UHFFFAOYSA-N    		 FC(F)(F)CC(=O)N1CCNCC1; C1CN(CCN1)C(=O)C
    C(F)(F)F    		 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one
    36521
    S7B
    ZINC000058649390    		 1 C12 H12 O4 InChI=1S/C12H12O4/c1-7-3-
    2-4-9(11(13)14)10(7)16-12
    (15)8-5-6-8/h2-4,8H,5-6H2
    ,1H3,(H,13,14);
    RHIRFUJRCDAPMZ-UHFFFAOYSA-N    		 Cc1cccc(c1OC(=O)C2CC2)C(=O)O; O=C(Oc1c(c
    ccc1C(=O)O)C)C2CC2; Cc1cccc(C(O)=O)c1OC(
    =O)C2CC2    		 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid
    36522
    S7C    		 2 C28 H27 Cl N4 O3 S InChI=1S/C28H27ClN4O3S/c1
    -2-21-15-33(25-13-31-12-1
    9-5-3-4-6-23(19)25)26(34)
    28(21)17-32(14-20-7-8-22(
    29)11-24(20)28)37(35,36)1
    8-27(16-30)9-10-27/h3-8,1
    1-13,21H,2,9-10,14-15,17-
    18H2,1H3/t21-,28-/m0/s1;
    BPMHGPSPIBHHKD-KMRXNPHXSA-N    		 N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1
    )C(=O)N(CC2CC)c1cncc2ccccc21; CCC1CN(C(=
    O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)
    C#N)c5cncc6c5cccc6; CC[CH]1CN(C(=O)[C]12
    CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N
    )c5cncc6ccccc56; CC[C@H]1CN(C(=O)[C@@]12
    CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N
    )c5cncc6ccccc56; CC[C@H]1CN(C(=O)[C@@]12
    CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c
    5cncc6c5cccc6    		 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    36523
    S7D
    ZINC000048232216    		 2 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-9-
    7-12(5-6-15-9)10(14)8-13-
    4-2-3-11-13/h2-4,9H,5-8H2
    ,1H3/t9-/m0/s1;
    YJMLTHJLDUBVIC-VIFPVBQESA-N    		 C[CH]1CN(CCO1)C(=O)Cn2cccn2; C[C@H]1CN(C
    CO1)C(=O)Cn2cccn2; CC1CN(CCO1)C(=O)Cn2cc
    cn2    		 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone
    36524
    S7E    		 0 C26 H32 N12 O5 InChI=1S/C26H32N12O5/c1-3
    5-9-15(28)7-17(35)23(40)3
    0-16-8-18(36(2)10-16)24(4
    1)33-19-11-38(4)22(32-19)
    26(43)34-20-12-37(3)21(31
    -20)25(42)29-6-5-14(27)13
    -39/h7-14H,5-6,27-28H2,1-
    4H3,(H,29,42)(H,30,40)(H,
    33,41)(H,34,43)/t14-/m0/s
    1;
    UZFBAFZKKPMVCV-AWEZNQCLSA-N    		 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(
    n3)C(=O)Nc4cn(c(n4)C(=O)NCC[C@@H](C=O)N)
    C)C)N; Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O
    )Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC
    [C@H](N)C=O; Cn1cc(cc1C(=O)Nc2cc(n(c2)C)
    C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCC
    C(C=O)N)C)C)N; Cn1cc(N)cc1C(=O)Nc2cn(C)c
    (c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)
    C(=O)NCC[CH](N)C=O    		 4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide
    36525
    S7F    		 1 C12 H18 N4 O3 S InChI=1S/C12H18N4O3S/c1-8
    -5-10(6-15-11(8)13)20(18,
    19)16-4-2-3-9(7-16)12(14)
    17/h5-6,9H,2-4,7H2,1H3,(H
    2,13,15)(H2,14,17)/t9-/m0
    /s1;
    YMLLLXRQGHPOSV-VIFPVBQESA-N    		 Cc1cc(cnc1N)[S](=O)(=O)N2CCC[C@@H](C2)C(
    N)=O; Cc1cc(cnc1N)S(=O)(=O)N2CCCC(C2)C(=
    O)N; Cc1cc(cnc1N)[S](=O)(=O)N2CCC[CH](C2
    )C(N)=O; Cc1cc(cnc1N)S(=O)(=O)N2CCC[C@@H
    ](C2)C(=O)N; O=S(=O)(c1cc(C)c(N)nc1)N1CC
    CC(C1)C(N)=O    		 (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
    36526
    S7G
    ZINC000019274807    		 4 C11 H14 N2 O InChI=1S/C11H14N2O/c1-8(1
    4)13-10-6-9-4-2-3-5-11(9)
    12-7-10/h2-5,10,12H,6-7H2
    ,1H3,(H,13,14)/t10-/m1/s1;
    HCEIEGOMGWEGOJ-SNVBAGLBSA-N    		 CC(=O)NC1Cc2ccccc2NC1; CC(=O)N[C@H]1CNc2
    ccccc2C1; CC(=O)N[CH]1CNc2ccccc2C1; CC(=
    O)N[C@@H]1Cc2ccccc2NC1    		 ~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide
    36527
    S7H    		 1 C12 H17 N3 O6 InChI=1S/C12H17N3O6/c1-7(
    16)2-13-10(17)14(3-8-5-20
    -8)12(19)15(11(13)18)4-9-
    6-21-9/h7-9,16H,2-6H2,1H3
    /t7-,8-,9+/m1/s1;
    MRWWCVUTOFNJLM-HLTSFMKQSA-N    		 C[C@H](CN1C(=O)N(C(=O)N(C1=O)C[C@@H]2CO2
    )C[C@H]3CO3)O; C[CH](O)CN1C(=O)N(C[CH]2C
    O2)C(=O)N(C[CH]3CO3)C1=O; C[C@@H](O)CN1C
    (=O)N(C[C@H]2CO2)C(=O)N(C[C@@H]3CO3)C1=O
    ; CC(CN1C(=O)N(C(=O)N(C1=O)CC2CO2)CC3CO3
    )O    		 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
    36528
    S7I    		 1 C23 H22 Cl N3 O2 S InChI=1S/C23H22ClN3O2S/c2
    4-17-6-8-19(9-7-17)29-23(
    10-1-2-11-23)22(28)27-18-
    5-3-4-15(12-18)16-13-20(2
    1(25)26)30-14-16/h3-9,12-
    14H,1-2,10-11H2,(H3,25,26
    )(H,27,28);
    BSMYIEBMKAPIJY-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCCC2)Oc3ccc(cc3)Cl)
    c4cc(sc4)C(=N)N; [H]/N=C(/c1cc(cs1)c2ccc
    c(c2)NC(=O)C3(CCCC3)Oc4ccc(cc4)Cl)\N; NC
    (=N)c1scc(c1)c2cccc(NC(=O)C3(CCCC3)Oc4cc
    c(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclopentane-1-carboxamide
    36529
    S7J
    ZINC000075847370    		 6 C6 H4 F3 N3 O InChI=1S/C6H4F3N3O/c7-6(8
    ,9)5-11-1-3(2-12-5)4(10)1
    3/h1-2H,(H2,10,13);
    OKRNBFHZDGTDRX-UHFFFAOYSA-N    		 c1c(cnc(n1)C(F)(F)F)C(=O)N; NC(=O)c1cnc(
    nc1)C(F)(F)F    		 2-(trifluoromethyl)pyrimidine-5-carboxamide
    36530
    S7K
    CHEMBL3262020
    ZINC000098209391    		 4 C22 H26 N4 InChI=1S/C22H26N4/c1-15-8
    -9-25-19(10-15)7-6-17-4-3
    -5-18(13-17)21(23)14-20-1
    1-16(2)12-22(24)26-20/h3-
    5,8-13,21H,6-7,14,23H2,1-
    2H3,(H2,24,26)/t21-/m0/s1;
    NRRPWROZZNIOKD-NRFANRHFSA-N    		 Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(
    N)n3)c1; n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(
    N)cc(c3)C)C; Cc1ccnc(c1)CCc2cccc(c2)C(Cc
    3cc(cc(n3)N)C)N; Cc1ccnc(c1)CCc2cccc(c2)
    [C@H](Cc3cc(cc(n3)N)C)N; Cc1ccnc(CCc2ccc
    c(c2)[CH](N)Cc3cc(C)cc(N)n3)c1    		 (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
    36531
    S7L    		 1 C24 H22 N2 InChI=1S/C24H22N2/c1-3-7-
    21(8-4-1)19-25-15-11-23(1
    2-16-25)24-13-17-26(18-14
    -24)20-22-9-5-2-6-10-22/h
    1-18H,19-20H2/q+2;
    LUAZZOXZPVVGSO-UHFFFAOYSA-N    		 c1ccc(cc1)C[n+]2ccc(cc2)c3cc[n+](cc3)Cc4
    ccccc4; C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+]
    (Cc4ccccc4)cc3    		 1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
    36532
    S7M
    ZINC000013522390    		 3 C16 H25 N6 O5 S InChI=1S/C16H24N6O5S/c1-2
    -28(4-3-8(17)16(25)26)5-9
    -11(23)12(24)15(27-9)22-7
    -21-10-13(18)19-6-20-14(1
    0)22/h6-9,11-12,15,23-24H
    ,2-5,17H2,1H3,(H2-,18,19,
    20,25,26)/p+1/t8-,9+,11+,
    12+,15+,28-/m0/s1;
    UBQZUBPODLPCFG-XIFWJBDBSA-O    		 CC[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O
    )C(N)CC[S+](CC)CC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O; CC[S+](CC[CH](N)C(O)=O)C[CH]1O[CH
    ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC[S+]
    (CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)O; CC[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethyls ulfonium;
    S-ADENOSYL ETHIONINE
    36533
    S7N    		 1 C22 H33 N3 O5 S InChI=1S/C22H33N3O5S/c1-1
    4(2)19(25-22(29)30-13-17-
    9-7-6-8-10-17)21(28)23-15
    (3)20(27)24-18(16(4)26)11
    -12-31-5/h6-10,14-15,18-1
    9H,11-13H2,1-5H3,(H,23,28
    )(H,24,27)(H,25,29)/t15-,
    18-,19+/m0/s1;
    XQQSDBOJVLTWFC-ZYSHUDEJSA-N    		 CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)O
    Cc1ccccc1)C(C)C)C(C)=O; CSCC[C@H](NC(=O)
    [C@H](C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C
    )C)C(C)=O; C[C@@H](C(=O)N[C@@H](CCSC)C(=
    O)C)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1;
    CC(C)C(C(=O)NC(C)C(=O)NC(CCSC)C(=O)C)NC
    (=O)OCc1ccccc1    		 (phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate;
    Z-VAM-FMK;
    zVAM.fmk
    36534
    S7O    		 1 C10 H11 N4 O4 InChI=1S/C10H10N4O4/c1-13
    (5-8(15)16)9(17)6-2-3-7-1
    1-12-10(18)14(7)4-6/h2-4H
    ,5H2,1H3,(H2,12,15,16,18)
    /p+1;
    FPESGUDHYYBDOL-UHFFFAOYSA-O    		 CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1; O=
    C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1; CN(C
    C(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2    		 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid
    36535
    S7P
    ZINC000263620973    		 1 C7 H15 O10 P InChI=1S/C7H15O10P/c8-2-7
    (12)6(11)4(10)5(17-7)3(9)
    1-16-18(13,14)15/h3-6,8-1
    2H,1-2H2,(H2,13,14,15)/t3
    -,4-,5-,6+,7-/m1/s1;
    RKCHIPUTSFLEHR-BNWJMWRWSA-N    		 C([C@H]([C@@H]1[C@H]([C@@H]([C@](O1)(CO)
    O)O)O)O)OP(=O)(O)O; OC[C@@]1(O)O[C@H]([C
    @H](O)CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; O
    =P(O)(O)OCC(O)C1OC(O)(CO)C(O)C1O; OC[C]1
    (O)O[CH]([CH](O)CO[P](O)(O)=O)[CH](O)[CH
    ]1O; C(C(C1C(C(C(O1)(CO)O)O)O)O)OP(=O)(O
    )O    		 1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose;
    1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrose;
    1-C-(hydroxymethyl)-6-O-phosphono-D-altrose;
    1-C-(hydroxymethyl)-6-O-phosphono-altrose
    36536
    S7Q    		 1 C22 H33 N3 O5 S InChI=1S/C22H33N3O5S/c1-1
    4(2)19(25-22(29)30-13-17-
    9-7-6-8-10-17)21(28)23-15
    (3)20(27)24-18(16(4)26)11
    -12-31-5/h6-10,14-15,18-1
    9H,11-13H2,1-5H3,(H,23,28
    )(H,24,27)(H,25,29)/t15-,
    18-,19+/m1/s1;
    XQQSDBOJVLTWFC-LZQZEXGQSA-N    		 CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)O
    Cc1ccccc1)C(C)C)C(C)=O; CSCC[C@@H](NC(=O
    )[C@@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)
    C(C)C)C(C)=O; CC(C)C(C(=O)NC(C)C(=O)NC(C
    CSC)C(=O)C)NC(=O)OCc1ccccc1; C[C@H](C(=O
    )N[C@H](CCSC)C(=O)C)NC(=O)[C@H](C(C)C)NC
    (=O)OCc1ccccc1    		 (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate;
    zVAM.fmk
    36537
    S7R    		 1 C23 H24 Cl N5 O S InChI=1S/C23H24ClN5OS/c24
    -17-4-6-18(7-5-17)29-23(8
    -10-27-11-9-23)22(30)28-1
    9-3-1-2-15(12-19)16-13-20
    (21(25)26)31-14-16/h1-7,1
    2-14,27,29H,8-11H2,(H3,25
    ,26)(H,28,30);
    NWVQLOGJVFRATP-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCNCC2)Nc3ccc(cc3)Cl
    )c4cc(sc4)C(=N)N; [H]/N=C(\c1cc(cs1)c2cc
    cc(c2)NC(=O)C3(CCNCC3)Nc4ccc(cc4)Cl)/N;
    NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc
    4ccc(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide
    36538
    S7S
    ZINC000000557550    		 3 C7 H13 N5 O InChI=1S/C7H13N5O/c1-3-5-
    6(13)8-7-9-11-12(4-2)10-7
    /h3-5H2,1-2H3,(H,8,10,13);
    DUUFAOAFBKVYMI-UHFFFAOYSA-N    		 CCCC(=O)Nc1nnn(n1)CC; CCCC(=O)Nc1nnn(CC)
    n1    		 ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide
    36539
    S7T
    CHEMBL5094765    		 2 C19 H23 N3 O4 InChI=1S/C19H23N3O4/c1-4-
    15-17(12(3)23)11(2)20-18(
    15)19(25)21-14-7-5-6-13(1
    0-14)8-9-16(24)22-26/h5-7
    ,10,20,26H,4,8-9H2,1-3H3,
    (H,21,25)(H,22,24);
    JZECKTZTLWIBPJ-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)Nc2cccc(c2)CCC(=O)NO)
    C)C(=O)C; CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc
    2cccc(CCC(=O)NO)c2    		 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide;
    4-ethanoyl-3-ethyl-5-methyl-~{N}-[3-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-1~{H}-pyrrole-2-carboxamide
    36540
    S7U    		 2 C27 H25 Cl N4 O3 S InChI=1S/C27H25ClN4O3S/c2
    8-21-7-6-20-15-31(36(34,3
    5)18-26(16-29)9-10-26)17-
    27(23(20)12-21)8-3-11-32(
    25(27)33)24-14-30-13-19-4
    -1-2-5-22(19)24/h1-2,4-7,
    12-14H,3,8-11,15,17-18H2/
    t27-/m1/s1;
    KBMBYPWORLDFDP-HHHXNRCGSA-N    		 c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CN(Cc5c
    4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N; Clc1ccc
    2CN(C[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
    )[S](=O)(=O)CC6(CC6)C#N; Clc1ccc2CN(C[C]
    3(CCCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(
    =O)CC6(CC6)C#N; c1ccc2c(c1)cncc2N3CCCC4(
    C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)
    C#N; N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2
    C2(CCCN(C2=O)c2cncc3ccccc32)C1    		 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    36541
    S7V
    ZINC000019851665    		 2 C12 H17 N O2 InChI=1S/C12H17NO2/c14-10
    -12-9-13(6-7-15-12)8-11-4
    -2-1-3-5-11/h1-5,12,14H,6
    -10H2/t12-/m1/s1;
    WQNIKIMRIXHNFF-GFCCVEGCSA-N    		 c1(ccccc1)CN2CCOC(CO)C2; OC[CH]1CN(CCO1)
    Cc2ccccc2; OC[C@H]1CN(CCO1)Cc2ccccc2; c1
    ccc(cc1)CN2CCOC(C2)CO; c1ccc(cc1)CN2CCO[
    C@H](C2)CO    		 [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol
    36542
    S7W
    CHEMBL235993
    ZINC000000119895    		 1 C8 H9 F N2 O3 InChI=1S/C8H9FN2O3/c9-5-4
    -11(6-2-1-3-14-6)8(13)10-
    7(5)12/h4,6H,1-3H2,(H,10,
    12,13)/t6-/m1/s1;
    WFWLQNSHRPWKFK-ZCFIWIBFSA-N    		 C1CC(OC1)N2C=C(C(=O)NC2=O)F; C1C[C@@H](O
    C1)N2C=C(C(=O)NC2=O)F; FC1=CN([C@H]2CCCO
    2)C(=O)NC1=O; FC1=CN([CH]2CCCO2)C(=O)NC1
    =O    		 TEGAFUR
    36543
    S7X
    CHEMBL5219728    		 1 C22 H21 Cl F N5 O3 InChI=1S/C22H21ClFN5O3/c2
    3-15-7-3-5-13(19(15)24)11
    -26-22(32)17-9-4-10-28(17
    )18(30)12-29-16-8-2-1-6-1
    4(16)20(27-29)21(25)31/h1
    -3,5-8,17H,4,9-12H2,(H2,2
    5,31)(H,26,32)/t17-/m0/s1;
    CNXBYALMVOPTMF-KRWDZBQOSA-N    		 c1ccc2c(c1)c(nn2CC(=O)N3CCCC3C(=O)NCc4cc
    cc(c4F)Cl)C(=O)N; c1ccc2c(c1)c(nn2CC(=O)
    N3CCC[C@H]3C(=O)NCc4cccc(c4F)Cl)C(=O)N;
    NC(=O)c1nn(CC(=O)N2CCC[CH]2C(=O)NCc3cccc
    (Cl)c3F)c4ccccc14; NC(=O)c1nn(CC(=O)N2CC
    C[C@H]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14; C
    lc1cccc(CNC(=O)C2CCCN2C(=O)Cn2nc(c3ccccc
    32)C(N)=O)c1F    		 1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
    36544
    S7Y
    CHEMBL1110
    DB00969
    ZINC000013537284    		 10 C17 H18 N4 O InChI=1S/C17H18N4O/c1-11-
    13(19-10-18-11)9-21-8-7-1
    5-16(17(21)22)12-5-3-4-6-
    14(12)20(15)2/h3-6,10H,7-
    9H2,1-2H3,(H,18,19);
    JSWZEAMFRNKZNL-UHFFFAOYSA-N    		 Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O;
    Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14    		 alosetron;
    5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
    36545
    S7Z    		 0 C14 H6 F4 N2 O4 InChI=1S/C14H6F4N2O4/c15-
    7-1-5(13(21)22)2-8(16)11(
    7)19-20-12-9(17)3-6(14(23
    )24)4-10(12)18/h1-4H,(H,2
    1,22)(H,23,24)/b20-19-;
    UGNSRBICRLILLW-VXPUYCOJSA-N    		 c1c(cc(c(c1F)N=Nc2c(cc(cc2F)C(=O)O)F)F)C
    (=O)O; c1c(cc(c(c1F)/N=N\c2c(cc(cc2F)C(=
    O)O)F)F)C(=O)O; OC(=O)c1cc(F)c(N=Nc2c(F)
    cc(cc2F)C(O)=O)c(F)c1    		 (E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol;
    [4-[(~{Z})-[2,6-bis(fluoranyl)-4-(hydroxymethyl)phenyl]diazenyl]-3,5-bis(fluoranyl)phenyl]methanol
    36546
    S80
    DB02090
    ZINC000033821511    		 1 C20 H37 N3 O6 InChI=1S/C20H37N3O6/c1-14
    (2)13-16(15(7-6-11-24)19(
    26)22-28)18(25)21-17-8-4-
    5-9-23(20(17)27)10-12-29-
    3/h14-17,24,28H,4-13H2,1-
    3H3,(H,21,25)(H,22,26)/t1
    5-,16+,17-/m0/s1;
    JLEGVELHGVWFGG-BBWFWOEESA-N    		 COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H]
    (CCCO)C(=O)NO)C1=O; CC(C)CC(C(CCCO)C(=O)
    NO)C(=O)NC1CCCCN(C1=O)CCOC; COCCN1CCCC[C
    H](NC(=O)[CH](CC(C)C)[CH](CCCO)C(=O)NO)C
    1=O; CC(C)C[C@H](C(CCCO)C(=O)NO)C(=O)N[C
    @H]1CCCCN(C1=O)CCOC; O=C(NO)C(CCCO)C(C(=
    O)NC1C(=O)N(CCOC)CCCC1)CC(C)C    		 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE;
    A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR
    36547
    S81
    ZINC000584905668    		 0 C12 H25 F N4 O5 InChI=1S/C12H25FN4O5/c13-
    6-5(2-14)21-12(7(17)9(6)1
    9)22-11-4(16)1-3(15)8(18)
    10(11)20/h3-12,18-20H,1-2
    ,14-17H2/t3-,4+,5-,6-,7-,
    8+,9+,10-,11-,12-/m1/s1;
    CRXNRBKQEXVRGM-ITWNYXCASA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1F; C1C(C(C(C(
    C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1[C@H
    ]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C
    @@H]([C@H]([C@@H]([C@H](O2)CN)F)O)N)O)O)
    N; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@
    H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C
    @@H]1F; C1(C(C(O)C(F)C(CN)O1)N)OC2C(C(O)
    C(N)CC2N)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-glucoside
    36548
    S82
    CHEMBL1615216
    ZINC000064746663    		 2 C20 H26 N4 O2 InChI=1S/C20H26N4O2/c1-13
    (2)18-22-19(26-23-18)15-8
    -10-24(11-9-15)20(25)21-1
    7-12-16(17)14-6-4-3-5-7-1
    4/h3-7,13,15-17H,8-12H2,1
    -2H3,(H,21,25)/t16-,17+/m
    1/s1;
    WYQYSMZPAAVISB-SJORKVTESA-N    		 CC(C)c1nc(on1)C2CCN(CC2)C(=O)NC3CC3c4ccc
    cc4; CC(C)c1noc(n1)[CH]2CCN(CC2)C(=O)N[C
    H]3C[CH]3c4ccccc4; CC(C)c1noc(n1)[C@H]2C
    CN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4; O=C
    (NC2CC2c1ccccc1)N4CCC(c3nc(no3)C(C)C)CC4
    ; CC(C)c1nc(on1)C2CCN(CC2)C(=O)N[C@H]3C[
    C@@H]3c4ccccc4    		 4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
    36549
    S84
    CHEMBL3586662
    ZINC000263620501    		 2 C19 H25 F3 N4 InChI=1S/C19H25F3N4/c1-13
    -8-16(25-18(23)9-13)5-4-1
    4-10-15(19(20,21)22)12-17
    (11-14)26(3)7-6-24-2/h8-1
    2,24H,4-7H2,1-3H3,(H2,23,
    25);
    HEAUHZMVJKXAQR-UHFFFAOYSA-N    		 CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)
    (F)F; Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCN
    C)C(F)(F)F    		 N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)PHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE
    36550
    S85
    CHEMBL3586663
    ZINC000263621367    		 5 C18 H25 F N4 InChI=1S/C18H25FN4/c1-13-
    8-16(22-18(20)9-13)5-4-14
    -10-15(19)12-17(11-14)23(
    3)7-6-21-2/h8-12,21H,4-7H
    2,1-3H3,(H2,20,22);
    ZVNKMLXKHZSKMN-UHFFFAOYSA-N    		 CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1; C
    c1cc(nc(c1)N)CCc2cc(cc(c2)F)N(C)CCNC    		 N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-FLUOROPHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE
    36551
    S86    		 1 C24 H22 Cl F2 N3 O2 S InChI=1S/C24H22ClF2N3O2S/
    c25-17-4-6-19(7-5-17)32-2
    3(8-10-24(26,27)11-9-23)2
    2(31)30-18-3-1-2-15(12-18
    )16-13-20(21(28)29)33-14-
    16/h1-7,12-14H,8-11H2,(H3
    ,28,29)(H,30,31);
    FYKCFYLMPNUFDD-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCC(CC2)(F)F)Oc3ccc(
    cc3)Cl)c4cc(sc4)C(=N)N; NC(=N)c1scc(c1)c
    2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc
    4)c2; [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)
    C3(CCC(CC3)(F)F)Oc4ccc(cc4)Cl)\N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
    36552
    S87
    CHEMBL46
    DB00904    		 10 C18 H19 N3 O InChI=1S/C18H19N3O/c1-12-
    19-9-10-21(12)11-13-7-8-1
    6-17(18(13)22)14-5-3-4-6-
    15(14)20(16)2/h3-6,9-10,1
    3H,7-8,11H2,1-2H3;
    FELGMEQIXOGIFQ-UHFFFAOYSA-N    		 Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O; Cn1c2
    CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14; Cn1c
    2CC[CH](Cn3ccnc3C)C(=O)c2c4ccccc14    		 ondansetron;
    9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one
    36553
    S88
    CHEMBL3233815
    ZINC000098209392    		 6 C25 H27 F N2 O InChI=1S/C25H27FN2O/c1-18
    (23-11-5-8-20-7-2-3-10-24
    (20)23)28-14-12-21(13-15-
    28)25(29)27-17-19-6-4-9-2
    2(26)16-19/h2-11,16,18,21
    H,12-15,17H2,1H3,(H,27,29
    )/t18-/m1/s1;
    XJTWGMHOQKGBDO-GOSISDBHSA-N    		 CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc
    c(c4)F; C[CH](N1CC[CH](CC1)C(=O)NCc2cccc
    (F)c2)c3cccc4ccccc34; C[C@@H](N1CC[C@H](
    CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34; F
    c1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)
    C)CC4; C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C
    (=O)NCc4cccc(c4)F    		 N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
    36554
    S89
    ZINC000095920842    		 1 C27 H28 N2 O3 InChI=1S/C27H28N2O3/c30-2
    0-24(18-22-12-6-2-7-13-22
    )28-27(32)25(19-23-14-8-3
    -9-15-23)29-26(31)17-16-2
    1-10-4-1-5-11-21/h1-17,24
    -25,30H,18-20H2,(H,28,32)
    (H,29,31)/b17-16+/t24-,25
    -/m0/s1;
    GEVQDXBVGFGWFA-KQRRRSJSSA-N    		 c1ccc(cc1)CC(CO)NC(=O)C(Cc2ccccc2)NC(=O)
    C=Cc3ccccc3; c1ccc(cc1)C[C@@H](CO)NC(=O)
    [C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3; OC[
    C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(
    =O)/C=C/c3ccccc3; O=C(\\C=C\\c1ccccc1)NC
    (C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3; OC[CH](
    Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)C=C
    c3ccccc3    		 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
    36555
    S8A
    CHEMBL3125555
    ZINC000000333914    		 1 C9 H7 N O5 S InChI=1S/C9H7NO5S/c11-8(1
    2)5-10-9(13)6-3-1-2-4-7(6
    )16(10,14)15/h1-4H,5H2,(H
    ,11,12);
    MQAZHTHFEBUHCD-UHFFFAOYSA-N    		 OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O; c1ccc2
    c(c1)C(=O)N(S2(=O)=O)CC(=O)O; O=C2c1cccc
    c1S(=O)(N2CC(O)=O)=O    		 (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid
    36556
    S8B
    CHEMBL2431212
    ZINC000095642812    		 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-12(
    2)19-16(20)15-6-5-14(11-1
    8-15)4-3-13-7-9-17-10-8-1
    3/h5-12H,1-2H3,(H,19,20);
    STAFRSGTRKNXHF-UHFFFAOYSA-N    		 CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
    36557
    S8D
    ZINC000045838934    		 2 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c1-4-
    11-10(13)6-12-5-9(3)14-7-
    8(12)2/h8-9H,4-7H2,1-3H3,
    (H,11,13)/t8-,9+/m0/s1;
    YXUGPUQOOJOCPJ-DTWKUNHWSA-N    		 CCNC(=O)CN1CC(OCC1C)C; CCNC(=O)CN1C[CH](
    C)OC[CH]1C; CCNC(=O)CN1C[C@H](OC[C@@H]1C
    )C; CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C    		 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide
    36558
    S8E    		 1 C9 H19 Br N5 O4 P InChI=1S/C9H19BrN5O4P/c1-
    3-12-20(18,13-5-4-10)19-7
    -8-6-11-9(14(8)2)15(16)17
    /h6,16-17H,3-5,7H2,1-2H3,
    (H2,12,13,18)/t20-/m1/s1;
    GTMVCVDSEXJDHD-HXUWFJFHSA-N    		 CCNP(=O)(NCCBr)OCc1cnc(n1C)N(O)O; CCN[P]
    (=O)(NCCBr)OCc1cnc(N(O)O)n1C; CCN[P@](=O
    )(NCCBr)OCc1cnc(n1C)N(O)O; CCN[P@](=O)(N
    CCBr)OCc1cnc(N(O)O)n1C    		 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
    36559
    S8F
    CHEMBL3547105
    ZINC000263620738    		 2 C17 H18 F N5 InChI=1S/C17H18FN5/c18-15
    -5-1-3-14(11-15)4-2-7-19-
    12-16-6-8-21-17(22-16)23-
    10-9-20-13-23/h1,3,5-6,8-
    11,13,19H,2,4,7,12H2;
    MFPWDFATUAKLEA-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3; Fc1
    cccc(CCCNCc2ccnc(n2)n3ccnc3)c1; Fc1cccc(
    c1)CCCNCc2nc(ncc2)n3ccnc3    		 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine;
    N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE
    36560
    S8G
    ZINC000084124191    		 3 C9 H15 F3 N2 O InChI=1S/C9H15F3N2O/c10-9
    (11,12)4-3-8(15)14-5-1-2-
    7(13)6-14/h7H,1-6,13H2/t7
    -/m1/s1;
    GPYQCFFYXYYNET-SSDOTTSWSA-N    		 N[C@@H]1CCCN(C1)C(=O)CCC(F)(F)F; N[CH]1C
    CCN(C1)C(=O)CCC(F)(F)F; C1CC(CN(C1)C(=O)
    CCC(F)(F)F)N; C1C[C@H](CN(C1)C(=O)CCC(F)
    (F)F)N    		 1-[(3~{R})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one
    36561
    S8H    		 1 C13 H23 N3 O6 S InChI=1S/C13H23N3O6S/c1-7
    (2)22-11(18)5-15-12(19)9(
    6-23)16-10(17)4-3-8(14)13
    (20)21/h7-9,23H,3-6,14H2,
    1-2H3,(H,15,19)(H,16,17)(
    H,20,21)/t8-,9+/m0/s1;
    MVNCPACIPXNJIW-DTWKUNHWSA-N    		 CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@
    H](C(=O)O)N; CC(C)OC(=O)CNC(=O)[CH](CS)N
    C(=O)CC[CH](N)C(O)=O; CC(C)OC(=O)CNC(=O)
    [C@@H](CS)NC(=O)CC[C@H](N)C(O)=O; CC(C)O
    C(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N    		 (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
    36562
    S8I    		 1 C14 H18 N2 InChI=1S/C14H18N2/c1-3-15
    -9-5-13(6-10-15)14-7-11-1
    6(4-2)12-8-14/h5-12H,3-4H
    2,1-2H3/q+2;
    QTQLUUDYDWDXNA-UHFFFAOYSA-N    		 CC[n+]1ccc(cc1)c2cc[n+](CC)cc2; CC[n+]1c
    cc(cc1)c2cc[n+](cc2)CC    		 1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium
    36563
    S8J
    ZINC000000558131    		 1 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-3-
    18-9-6-4-5-8(7-9)10(17)12
    -11-13-15-16(2)14-11/h4-7
    H,3H2,1-2H3,(H,12,14,17);
    QUQSTKZNAZQZRQ-UHFFFAOYSA-N    		 CCOc1cccc(c1)C(=O)Nc2nnn(n2)C; CCOc1cccc
    (c1)C(=O)Nc2nnn(C)n2    		 3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
    36564
    S8K    		 1 C27 H35 N3 O5 S InChI=1S/C27H35N3O5S/c1-2
    7(2,3)35-26(31)29-16-8-9-
    21(20-29)19-28-15-18-34-2
    5-13-7-12-24-23(25)14-17-
    30(24)36(32,33)22-10-5-4-
    6-11-22/h4-7,10-14,17,21,
    28H,8-9,15-16,18-20H2,1-3
    H3/t21-/m0/s1;
    PAIRCARNMCVGAC-NRFANRHFSA-N    		 CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3n(
    ccc23)[S](=O)(=O)c4ccccc4)C1; CC(C)(C)OC
    (=O)N1CCC[C@H](C1)CNCCOc2cccc3c2ccn3S(=O
    )(=O)c4ccccc4; CC(C)(C)OC(=O)N1CCCC(C1)C
    NCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4; CC(C
    )(C)OC(=O)N1CCC[CH](CNCCOc2cccc3n(ccc23)
    [S](=O)(=O)c4ccccc4)C1    		 ~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
    36565
    S8L    		 1 C10 H16 N O14 P3 InChI=1S/C10H16NO14P3/c12
    -4-6-2-1-3-11(6)10-9(14)8
    (13)7(23-10)5-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h1-4,7-10,13-14H,5H2,(
    H,18,19)(H,20,21)(H2,15,1
    6,17)/t7-,8-,9-,10?/m1/s1;
    CLXMUGOYLDUWBK-PBVVMKELSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cccc
    2C=O)C(O)C1O; c1cc(n(c1)C2C(C(C(O2)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)n2cccc2C=O; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)n2cccc2C=O; c1cc(n(c1)C2[C@
    @H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O)O)C=O    		 1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde
    36566
    S8M
    ZINC000263620904    		 2 C14 H20 N10 O3 S InChI=1S/C14H20N10O3S/c15
    -6(12-20-22-23-21-12)1-2-
    28-3-7-9(25)10(26)14(27-7
    )24-5-19-8-11(16)17-4-18-
    13(8)24/h4-7,9-10,14,25-2
    6H,1-3,15H2,(H2,16,17,18)
    (H,20,21,22,23)/t6-,7+,9+
    ,10+,14+/m0/s1;
    PRVMDGXUVZTDPT-XLZJSAHRSA-N    		 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)c4[nH]nnn4; N[C@@H](CCSC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc
    23)c4[nH]nnn4; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)CSCCC(c4[nH]nnn4)N)O)O)N; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC
    C[C@@H](c4[nH]nnn4)N)O)O)N    		 (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
    36567
    S8N    		 2 C38 H51 N3 O8 InChI=1S/C38H51N3O8/c1-38
    (2)37(45)39-34(26-12-7-6-
    8-13-26)35(43)41-21-10-9-
    16-29(41)36(44)49-30(19-1
    7-25-18-20-31(46-4)32(22-
    25)47-5)27-14-11-15-28(23
    -27)48-24-33(42)40(38)3/h
    11,14-15,18,20,22-23,26,2
    9-30,34H,6-10,12-13,16-17
    ,19,21,24H2,1-5H3,(H,39,4
    5)/t29-,30+,34+/m0/s1;
    NZPKRKKGZFFBRG-YIQDYSAESA-N    		 CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(
    c3)OCC(=O)N1C)CCc4ccc(c(c4)OC)OC)C5CCCCC
    5)C; CC1(C(=O)N[C@@H](C(=O)N2CCCC[C@H]2C
    (=O)O[C@@H](c3cccc(c3)OCC(=O)N1C)CCc4ccc
    (c(c4)OC)OC)C5CCCCC5)C; COc1ccc(CC[C@H]2
    OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)
    (C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC;
    COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CC
    CCC5)cc1OC    		 (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
    36568
    S8O    		 1 C24 H24 Cl N3 O2 S InChI=1S/C24H24ClN3O2S/c2
    5-18-7-9-20(10-8-18)30-24
    (11-2-1-3-12-24)23(29)28-
    19-6-4-5-16(13-19)17-14-2
    1(22(26)27)31-15-17/h4-10
    ,13-15H,1-3,11-12H2,(H3,2
    6,27)(H,28,29);
    BCUGHKZCCBCPSF-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC
    CC3)Oc4ccc(cc4)Cl)/N; c1cc(cc(c1)NC(=O)C
    2(CCCCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N;
    NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc
    4ccc(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
    36569
    S8P
    ZINC000096782552    		 1 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c1-7
    -5-9(12-15-7)10(13)11-6-8
    -3-2-4-14-8/h5,8H,2-4,6H2
    ,1H3,(H,11,13)/t8-/m0/s1;
    PYHOSVJXCWPVCG-QMMMGPOBSA-N    		 Cc1cc(ns1)C(=O)NC[C@@H]2CCCO2; Cc1snc(c1
    )C(=O)NC[CH]2CCCO2; Cc1snc(c1)C(=O)NC[C@
    @H]2CCCO2; Cc1cc(ns1)C(=O)NCC2CCCO2    		 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide
    36570
    S8Q    		 2 C22 H32 N2 O5 InChI=1S/C22H32N2O5/c1-15
    -12-24(13-16(2)28-15)22(2
    5)14-27-23-17(3)18-9-10-2
    0(26-4)21(11-18)29-19-7-5
    -6-8-19/h9-11,15-16,19H,5
    -8,12-14H2,1-4H3/b23-17-/
    t15-,16-/m0/s1;
    FNQKMGFRSDCOQF-YOYLNRMTSA-N    		 COc1ccc(cc1OC2CCCC2)\C(C)=N/OCC(=O)N3C[C
    @H](C)O[C@@H](C)C3; C[C@H]1CN(C[C@@H](O1
    )C)C(=O)CO/N=C(/C)\c2ccc(c(c2)OC3CCCC3)O
    C; CC1CN(CC(O1)C)C(=O)CON=C(C)c2ccc(c(c2
    )OC3CCCC3)OC; COc1ccc(cc1OC2CCCC2)C(C)=N
    OCC(=O)N3C[CH](C)O[CH](C)C3    		 2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
    36571
    S8R    		 8 C25 H30 N8 O10 InChI=1S/C25H30N8O10/c26-
    25-31-20-19(22(39)32-25)3
    3(11-34)14(10-28-20)9-27-
    13-3-1-12(2-4-13)21(38)30
    -16(24(42)43)5-7-17(35)29
    -15(23(40)41)6-8-18(36)37
    /h1-4,11,14-16,27H,5-10H2
    ,(H,29,35)(H,30,38)(H,36,
    37)(H,40,41)(H,42,43)(H4,
    26,28,31,32,39)/t14-,15+,
    16+/m1/s1;
    QZHOZGNCYBQAQZ-PMPSAXMXSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC
    (=O)O)C(=O)O)C(=O)O)NC[C@H]2CNc3c(c(nc(n
    3)N)O)N2C=O; Nc1nc(O)c2N(C=O)[C@H](CNc3c
    cc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)
    =O)C(O)=O)C(O)=O)CNc2n1; O=C(O)C(CCC(=O)
    O)NC(=O)CCC(NC(=O)c1ccc(cc1)NCC1CNc2nc(N
    )nc(O)c2N1C=O)C(=O)O; c1cc(ccc1C(=O)NC(C
    CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCC2CNc3
    c(c(nc(n3)N)O)N2C=O; Nc1nc(O)c2N(C=O)[CH
    ](CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CC
    C(O)=O)C(O)=O)C(O)=O)CNc2n1    		 N-[4-({[(6R)-2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
    36572
    S8T
    ZINC000142546492    		 2 C17 H17 F S InChI=1S/C17H17FS/c1-11(2
    )13-6-8-16-14(9-13)4-3-12
    -5-7-15(18)10-17(12)19-16
    /h5-11H,3-4H2,1-2H3;
    QEZUZXXLBLAREJ-UHFFFAOYSA-N    		 CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1; CC(C)c1cc
    c2c(c1)CCc3ccc(cc3S2)F    		 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine;
    Isofloxythepin
    36573
    S8U    		 0 C10 H14 N O7 P InChI=1S/C10H14NO7P/c12-5
    -7-2-1-3-11(7)10-4-8(13)9
    (18-10)6-17-19(14,15)16/h
    1-3,5,8-10,13H,4,6H2,(H2,
    14,15,16)/t8-,9+,10+/m0/s
    1;
    YMLCJIMQBIRZRA-IVZWLZJFSA-N    		 c1cc(n(c1)C2CC(C(O2)COP(=O)(O)O)O)C=O; O
    [C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cc
    cc2C=O; O=P(O)(O)OCC1OC(CC1O)n1cccc1C=O;
    O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cccc2
    C=O; c1cc(n(c1)[C@H]2C[C@@H]([C@H](O2)CO
    P(=O)(O)O)O)C=O    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrrole-2-carbaldehyde
    36574
    S8V
    ZINC000022562148    		 1 C8 H15 N O InChI=1S/C8H15NO/c1-2-8(1
    )9-5-7-3-4-10-6-7/h7-9H,1
    -6H2/t7-/m0/s1;
    XTBAPHZUOIOBDQ-ZETCQYMHSA-N    		 C1C[CH](CNC2CC2)CO1; C1C[C@@H](CNC2CC2)C
    O1; C1COC[C@@H]1CNC2CC2; C1CC1NCC2CCOC2    		 ~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine
    36575
    S8W    		 2 C22 H24 N8 O InChI=1S/C22H24N8O/c1-12(
    31)26-19-7-16(4-5-17(19)1
    8-6-13(18)9-23)27-20-8-21
    (28-15-2-3-15)30-22(29-20
    )14(10-24)11-25-30/h4-5,7
    -8,11,13,15,18,28H,2-3,6,
    9,23H2,1H3,(H,26,31)(H,27
    ,29)/t13-,18+/m0/s1;
    CAQMRKQVHMXQJL-SCLBCKFNSA-N    		 CC(=O)Nc1cc(ccc1[C@@H]2C[C@H]2CN)Nc3cc(n
    4c(n3)c(cn4)C#N)NC5CC5; CC(=O)Nc1cc(Nc2c
    c(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5C
    N; CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4
    n2)ccc1[C@@H]5C[C@H]5CN; CC(=O)Nc1cc(ccc
    1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5    		 ~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
    36576
    S8X    		 1 C15 H16 N4 S InChI=1S/C15H16N4S/c1-11-
    8-9-12(2)18(11)19-14(16-1
    7-15(19)20)10-13-6-4-3-5-
    7-13/h3-9H,10H2,1-2H3,(H,
    17,20);
    RELMDEQDIYEQJL-UHFFFAOYSA-N    		 Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3; Cc1ccc(C
    )n1n1c(nnc1S)Cc1ccccc1; Cc1ccc(n1n2c(nnc
    2S)Cc3ccccc3)C    		 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
    36577
    S8Y
    ZINC000095920979    		 4 C23 H27 N3 O6 InChI=1S/C23H27N3O6/c1-23
    (2,3)25-20(27)18(14-8-6-5
    -7-9-14)24-22(30)26(4)12-
    15-10-11-16-19(32-13-31-1
    6)17(15)21(28)29/h5-11,18
    H,12-13H2,1-4H3,(H,24,30)
    (H,25,27)(H,28,29)/t18-/m
    1/s1;
    MTAQSNRDDITUHH-GOSISDBHSA-N    		 CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2cc
    c3c(c2C(=O)O)OCO3; CN(Cc1ccc2OCOc2c1C(O)
    =O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3; O
    =C(NC(C)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc
    3OCOc3c2C(=O)O; CC(C)(C)NC(=O)[C@@H](c1c
    cccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3;
    CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=
    O)NC(C)(C)C)c3ccccc3    		 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
    36578
    S8Z
    ZINC000073313183    		 1 C23 H20 F4 N4 O2 InChI=1S/C23H20F4N4O2/c1-
    32-11-3-5-15-4-2-6-17(12-
    15)23(16-7-9-18(10-8-16)3
    3-20(24)25)19-29-13-22(26
    ,27)14-31(19)21(28)30-23/
    h2,4,6-10,12,20H,11,13-14
    H2,1H3,(H2,28,30)/t23-/m1
    /s1;
    DOQWIXXNZSOWDD-HSZRJFAPSA-N    		 COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)
    F)c4ccc(cc4)OC(F)F; COCC#Cc1cccc(c1)[C@@
    ]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F
    )F; COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F
    )CN=C23)c4ccc(OC(F)F)cc4; COCC#Cc1cccc(c
    1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(
    F)F)cc4; FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=N
    CC(F)(F)C2)c4cccc(C#CCOC)c4    		 (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
    36579
    S90
    ZINC000261088270    		 1 C20 H27 F N4 InChI=1S/C20H27FN4/c1-14-
    9-17(24-20(22)10-14)4-3-1
    5-11-16(21)13-19(12-15)25
    (8-7-23-2)18-5-6-18/h9-13
    ,18,23H,3-8H2,1-2H3,(H2,2
    2,24);
    CZBLKBKVAIKTJH-UHFFFAOYSA-N    		 CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c
    2; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C
    3CC3    		 N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1-cyclopropyl-N2-methylethane-1,2-diamine
    36580
    S91
    DB08513
    ZINC000039018730    		 2 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c1-12
    -3-2-4-15(9-12)23-19-16(1
    8(21)28)11-22-20(25-19)24
    -14-7-5-13(6-8-14)10-17(2
    6)27/h2-9,11H,10H2,1H3,(H
    2,21,28)(H,26,27)(H2,22,2
    3,24,25);
    PAIQRYUOBBCBSE-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)
    O)C(=O)N; O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C
    (=O)N)Nc3cc(ccc3)C; Cc1cccc(Nc2nc(Nc3ccc
    (CC(O)=O)cc3)ncc2C(N)=O)c1    		 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID;
    (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
    36581
    S92    		 2 C24 H26 N10 O InChI=1S/C24H26N10O/c25-1
    3-17-15-27-34-20(28-18-5-
    6-18)12-19(29-24(17)34)22
    -23(16-4-7-21(35)26-14-16
    )33(31-30-22)11-10-32-8-2
    -1-3-9-32/h4,7,12,14-15,1
    8,28H,1-3,5-6,8-11H2,(H,2
    6,35);
    DSBYVYTVSKXJPZ-UHFFFAOYSA-N    		 c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5
    CCCCC5)C6=CNC(=O)C=C6; O=C1NC=C(C=C1)c2n
    (CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6
    n4    		 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    36582
    S93    		 2 C18 H21 Cl F N5 O2 InChI=1S/C18H21ClFN5O2/c1
    -18(2,3)22-17(27)24-6-7-2
    5-13(9-24)14(16(21)26)15(
    23-25)10-4-5-12(20)11(19)
    8-10/h4-5,8H,6-7,9H2,1-3H
    3,(H2,21,26)(H,22,27);
    PJIBAKKGFKDBLW-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)N1CCn2c(c(c(n2)c3ccc(c(c3)
    Cl)F)C(=O)N)C1; CC(C)(C)NC(=O)N1CCn2nc(c
    3ccc(F)c(Cl)c3)c(C(N)=O)c2C1    		 ~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
    36583
    S94
    CHEMBL3114611
    ZINC000103269894    		 2 C21 H24 N2 O2 InChI=1S/C21H24N2O2/c24-2
    1(22-20-15-19(20)16-7-3-1
    -4-8-16)23-13-11-18(12-14
    -23)25-17-9-5-2-6-10-17/h
    1-10,18-20H,11-15H2,(H,22
    ,24)/t19-,20+/m1/s1;
    SAKQSHLUPVUJDT-UXHICEINSA-N    		 O=C(N[CH]1C[CH]1c2ccccc2)N3CC[CH](CC3)Oc
    4ccccc4; c1ccc(cc1)C2CC2NC(=O)N3CCC(CC3)
    Oc4ccccc4; O=C(N[C@H]1C[C@@H]1c2ccccc2)N
    3CC[C@@H](CC3)Oc4ccccc4; c1ccc(cc1)[C@H]
    2C[C@@H]2NC(=O)N3CCC(CC3)Oc4ccccc4; O=C(
    NC2CC2c1ccccc1)N4CCC(Oc3ccccc3)CC4    		 4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
    36584
    S95
    ZINC000001681255    		 2 C9 H7 N O3 S InChI=1S/C9H7NO3S/c11-14(
    12,13)9-3-1-2-7-6-10-5-4-
    8(7)9/h1-6H,(H,11,12,13);
    YFMJTLUPSMCTOQ-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)O; O[S](=O)(=O)
    c1cccc2cnccc12    		 isoquinoline-5-sulfonic acid
    36585
    S96    		 2 C15 H18 N3 O13 P3 S InChI=1S/C15H18N3O13P3S/c
    19-12-9(6-28-33(24,25)31-
    34(26,27)30-32(21,22)23)2
    9-15(13(12)20)18-7-17-11-
    8(3-4-16-14(11)18)10-2-1-
    5-35-10/h1-5,7,9,12-13,15
    ,19-20H,6H2,(H,24,25)(H,2
    6,27)(H2,21,22,23)/t9-,12
    -,13-,15-/m1/s1;
    SAOUNFXHOUBCDP-QGMIFYJMSA-N    		 O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc2
    3)c4sccc4; O[CH]1[CH](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(c
    cnc23)c4sccc4; c1cc(sc1)c2ccnc3c2ncn3C4C
    (C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)
    O; c1cc(sc1)c2ccnc3c2ncn3C4[C@@H]([C@@H]
    ([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)
    O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C
    (O)C1O)n1cnc2c(ccnc21)c1cccs1    		 (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine
    36586
    S97
    CHEMBL3394388
    ZINC000222071447    		 1 C24 H27 N5 InChI=1S/C24H27N5/c1-16-1
    0-22(28-23(26)11-16)6-3-1
    8-12-17(13-19(14-18)15-25
    )2-5-21-7-4-20-8-9-27-24(
    20)29-21/h4,7-14H,2-3,5-6
    ,15,25H2,1H3,(H2,26,28)(H
    ,27,29);
    WRRLIUHCTMZNNL-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc
    [nH]c4n3; Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc
    c4cc[nH]c4n3)c2)c1; n1c(ccc2c1ncc2)CCc3c
    c(cc(c3)CN)CCc4nc(N)cc(c4)C    		 6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    36587
    S98
    CHEMBL1235818
    DB08514
    ZINC000039714908    		 1 C14 H12 N6 O S InChI=1S/C14H12N6OS/c15-1
    3-17-9-5-11-10(4-8(9)12(2
    1)20-13)18-14(19-11)16-6-
    7-2-1-3-22-7/h1-5H,6H2,(H
    2,16,18,19)(H3,15,17,20,2
    1);
    IQKMJWDYMFWZRF-UHFFFAOYSA-N    		 NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1;
    c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O
    )N; O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4    		 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    1-(2-thienyl)methyl-2-amino-lin-Benzogunaine
    36588
    S99
    ZINC000039001796    		 2 C21 H24 N2 O3 InChI=1S/C21H24N2O3/c24-2
    1(25,14-8-2-1-4-10-17-11-
    5-3-6-12-17)20-23-19(16-2
    6-20)18-13-7-9-15-22-18/h
    3,5-7,9,11-13,15-16,24-25
    H,1-2,4,8,10,14H2;
    TYFRKNIHBGHMEV-UHFFFAOYSA-N    		 OC(O)(CCCCCCc1ccccc1)c2occ(n2)c3ccccn3;
    n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3
    ; c1ccc(cc1)CCCCCCC(c2nc(co2)c3ccccn3)(O
    )O    		 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
    36589
    S9A
    CHEMBL4744041    		 1 C23 H29 N7 O2 InChI=1S/C23H29N7O2/c1-15
    (2)32-20-13-30(14-20)23(3
    1)25-10-18-6-5-17(9-16(18
    )3)21-7-8-24-22(28-21)27-
    19-11-26-29(4)12-19/h5-9,
    11-12,15,20H,10,13-14H2,1
    -4H3,(H,25,31)(H,24,27,28
    );
    BMWMKGNVAMXXCH-UHFFFAOYSA-N    		 CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(N
    c4cnn(C)c4)n3; Cc1cc(ccc1CNC(=O)N2CC(C2)
    OC(C)C)c3ccnc(n3)Nc4cnn(c4)C    		 ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
    36590
    S9B
    ZINC000001598514    		 1 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-3-1-2-7-6-11-5-4-8(7
    )9/h1-6H,(H,12,13);
    ZIPLFLRGHZAXSJ-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)C(=O)O; OC(=O)c1cccc2cnc
    cc12    		 isoquinoline-5-carboxylic acid
    36591
    S9C
    CHEMBL3546271
    DB15033
    ZINC000148048492    		 0 C16 H10 F N3 InChI=1S/C16H10FN3/c17-16
    -4-2-11(8-19-16)10-1-3-12
    -13-9-18-6-5-14(13)20-15(
    12)7-10/h1-9,20H;
    GETAAWDSFUCLBS-UHFFFAOYSA-N    		 Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2; c1c
    c2c(cc1c3ccc(nc3)F)[nH]c4c2cncc4    		 7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
    36592
    S9D    		 2 C13 H14 N4 O InChI=1S/C13H14N4O/c1-7-1
    4-13(15-8-1)18-11-4-2-10(
    3-5-11)12-6-9-16-17-12/h1
    -5,7-8,12,16-17H,6,9H2/t1
    2-/m0/s1;
    IZVIOVJMKGPYAR-LBPRGKRZSA-N    		 C1C[C@H](NN1)c2ccc(Oc3ncccn3)cc2; c1cnc(
    nc1)Oc2ccc(cc2)C3CCNN3; c1cnc(nc1)Oc2ccc
    (cc2)[C@@H]3CCNN3; C1C[CH](NN1)c2ccc(Oc3
    ncccn3)cc2    		 2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine
    36593
    S9E    		 2 C9 H6 Br N3 O InChI=1S/C9H6BrN3O/c10-9-
    11-3-4-13(9)8-2-1-7(6-14)
    5-12-8/h1-6H;
    UTJFEWWYRZDGSU-UHFFFAOYSA-N    		 Brc1nccn1c2ccc(C=O)cn2; c1cc(ncc1C=O)n2c
    cnc2Br    		 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde
    36594
    S9F    		 2 C10 H17 N5 O14 P3 InChI=1S/C10H17N5O14P3/c1
    1-8-12-9-14(1-2-15(9)10(1
    8)13-8)7-6(17)5(16)4(27-7
    )3-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h1-2,4-7
    ,16-17H,3H2,(H,22,23)(H,2
    4,25)(H2,19,20,21)(H3,11,
    12,13,18)/q-1/t4-,5-,6-,7
    -/m1/s1;
    QAJSSYBGBVOZGX-DBRKOABJSA-N    		 C1=CN(C2=[N-]1C(=O)N=C(N2)N)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O)O; C1=CN(C2=[N-]1C(=O)N=C(N2)N)
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
    )O)O; NC1=NC(=O)[N-]2=C(N1)N(C=C2)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
    )[CH](O)[CH]3O; NC1=NC(=O)[N-]2=C(N1)N(C
    =C2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-1$l^{4},3,5,7-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    36595
    S9G
    ZINC000041245151    		 1 C13 H20 N2 O3 InChI=1S/C13H20N2O3/c16-1
    2(10-3-4-10)14-5-7-15(8-6
    -14)13(17)11-2-1-9-18-11/
    h10-11H,1-9H2/t11-/m0/s1;
    RBEMQVNGNRWSFG-NSHDSACASA-N    		 O=C(C1CC1)N2CCN(CC2)C(=O)[C@@H]3CCCO3; C
    1CC(OC1)C(=O)N2CCN(CC2)C(=O)C3CC3; O=C(C
    1CC1)N2CCN(CC2)C(=O)[CH]3CCCO3; C1C[C@H]
    (OC1)C(=O)N2CCN(CC2)C(=O)C3CC3    		 cyclopropyl-[4-[(2~{S})-oxolan-2-yl]carbonylpiperazin-1-yl]methanone
    36596
    S9H    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-27
    -17-8-6-16(7-9-17)23-21-2
    2-12-11-19(25-21)15-5-10-
    18-14(13-15)3-2-4-20(26)2
    4-18/h5-13H,2-4H2,1H3,(H,
    24,26)(H,22,23,25);
    RJPKXYNMTYJNMH-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=
    O)N4; COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCC
    c4c3)cc1    		 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
    36597
    S9I
    CHEMBL5314924    		 2 C19 H22 N6 O S InChI=1S/C19H22N6OS/c1-11
    -4-5-16(20-8-11)15-6-14(1
    5)10-26-18-7-17(22-12(2)2
    3-18)21-9-19-25-24-13(3)2
    7-19/h4-5,7-8,14-15H,6,9-
    10H2,1-3H3,(H,21,22,23)/t
    14-,15+/m1/s1;
    WQKPZDLZRFTMTI-CABCVRRESA-N    		 Cc1ccc(nc1)C1CC1COc1cc(nc(C)n1)NCc1nnc(C
    )s1; Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(nc(
    n3)C)NCc4nnc(s4)C; Cc1ccc(nc1)[C@H]2C[C@
    @H]2COc3cc(NCc4sc(C)nn4)nc(C)n3; Cc1ccc(
    nc1)[CH]2C[CH]2COc3cc(NCc4sc(C)nn4)nc(C)
    n3; Cc1ccc(nc1)C2CC2COc3cc(nc(n3)C)NCc4n
    nc(s4)C    		 2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
    36598
    S9J
    ZINC000000028415    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c1-13-
    7-4-2-3-5-8(7)14-6-9(12)1
    1-10/h2-5H,6,10H2,1H3,(H,
    11,12);
    WGQDMRNLIVOSOW-UHFFFAOYSA-N    		 COc1ccccc1OCC(=O)NN 2-(2-methoxyphenoxy)ethanehydrazide
    36599
    S9K    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c25-19
    -8-4-5-14-13-15(9-10-17(1
    4)23-19)18-11-12-21-20(24
    -18)22-16-6-2-1-3-7-16/h1
    -3,6-7,9-13H,4-5,8H2,(H,2
    3,25)(H,21,22,24);
    YJONEAMNBLRMKD-UHFFFAOYSA-N    		 O=C1CCCc2cc(ccc2N1)c3ccnc(Nc4ccccc4)n3;
    c1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)
    N4    		 7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
    36600
    S9L    		 0 C6 H15 O7 P InChI=1S/C6H15O7P/c7-1-2-
    11-3-4-12-5-6-13-14(8,9)1
    0/h7H,1-6H2,(H2,8,9,10);
    CJHGCXGTUHBMMH-UHFFFAOYSA-N    		 OCCOCCOCCO[P](O)(O)=O; O=P(OCCOCCOCCO)(O
    )O; C(COCCOCCOP(=O)(O)O)O    		 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE
    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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