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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
    17001
    D53
    ZINC000039382629    		 1 C9 H13 N O3 S InChI=1S/C9H13NO3S/c11-14
    (12,13)7-6-10-8-9-4-2-1-3
    -5-9/h1-5,10H,6-8H2,(H,11
    ,12,13);
    DRWVGXPRVWLEPQ-UHFFFAOYSA-N    		 O[S](=O)(=O)CCNCc1ccccc1; c1ccc(cc1)CNCC
    S(=O)(=O)O; O=S(=O)(O)CCNCc1ccccc1    		 2-(benzylamino)ethanesulfonic acid
    17002
    D54    		 3 C6 H8 O6 InChI=1S/C6H8O6/c7-2-5(10
    )3(8)1-4(9)6(11)12/h2-3,5
    ,8,10H,1H2,(H,11,12)/t3-,
    5-/m0/s1;
    IMUGYKFHMJLTOU-UCORVYFPSA-N    		 C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O; O[CH
    ](CC(=O)C(O)=O)[CH](O)C=O; O[C@@H](CC(=O
    )C(O)=O)[C@@H](O)C=O; C(C(C(C=O)O)O)C(=O
    )C(=O)O; O=CC(O)C(O)CC(=O)C(=O)O    		 4-deoxy-L-threo-hex-5-ulosuronic acid;
    5-keto-4-deoxy-D-Galacturonate
    17003
    D55
    CHEMBL401365
    DB07625
    ZINC000016052611    		 1 C21 H28 N2 O4 InChI=1S/C21H28N2O4/c1-5-
    25-17-7-8-19(26-6-2)18(13
    -17)23-21(24)16-11-14(3)2
    0(15(4)12-16)27-10-9-22/h
    7-8,11-13H,5-6,9-10,22H2,
    1-4H3,(H,23,24);
    PHTPPZCTHZHCQD-UHFFFAOYSA-N    		 O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(OCC)ccc2O
    CC; CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c
    (C)c2)c1; CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c
    2)C)OCCN)C)OCC    		 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
    17004
    D56
    CHEMBL253825
    DB07626
    ZINC000016052613    		 1 C24 H32 Cl N3 O3 InChI=1S/C24H32ClN3O3/c1-
    4-30-23-20(25)14-19(28-9-
    6-5-7-10-28)15-21(23)27-2
    4(29)18-12-16(2)22(17(3)1
    3-18)31-11-8-26/h12-15H,4
    -11,26H2,1-3H3,(H,27,29);
    CKBBGCJYKCLKHE-UHFFFAOYSA-N    		 CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(
    c3)C)OCCN)C; O=C(c1cc(c(OCCN)c(c1)C)C)Nc
    2cc(cc(Cl)c2OCC)N3CCCCC3; CCOc1c(Cl)cc(c
    c1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3    		 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
    17005
    D57
    CHEMBL4098757    		 5 C22 H22 N2 O6 InChI=1S/C22H22N2O6/c1-29
    -21(27)19-15(20(22(28)30-
    2)17(26)12-16(19)25)8-9-1
    8-23-10-11-24(18)13-14-6-
    4-3-5-7-14/h3-7,10-12,25-
    26H,8-9,13H2,1-2H3;
    RQHNBYGWOOLLIS-UHFFFAOYSA-N    		 COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2C
    c3ccccc3; COC(=O)c1c(cc(c(c1CCc2nccn2Cc3
    ccccc3)C(=O)OC)O)O; COC(c1c(O)cc(O)c(C(=
    O)OC)c1CCc2nccn2Cc3ccccc3)=O    		 dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
    17006
    D58
    CHEMBL4059912    		 1 C20 H22 N4 O S InChI=1S/C20H22N4OS/c1-12
    -16(8-5-9-22-12)24-20-14-
    10-17(13-6-3-2-4-7-13)26-
    18(14)15(11-23-20)19(21)2
    5/h2-4,6-7,10-12,16,22H,5
    ,8-9H2,1H3,(H2,21,25)(H,2
    3,24)/t12-,16+/m1/s1;
    LMQOZGSVTQQPFU-WBMJQRKESA-N    		 CC1C(CCCN1)Nc2c3cc(sc3c(cn2)C(=O)N)c4ccc
    cc4; C[C@H]1NCCC[C@@H]1Nc2ncc(C(N)=O)c3s
    c(cc23)c4ccccc4; C[C@@H]1[C@H](CCCN1)Nc2
    c3cc(sc3c(cn2)C(=O)N)c4ccccc4; C[CH]1NCC
    C[CH]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4    		 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
    17007
    D59
    CHEMBL217893
    ZINC000000304714    		 1 C14 H10 Cl2 N2 O3 InChI=1S/C14H10Cl2N2O3/c1
    -8-12(3-2-4-13(8)18(20)21
    )14(19)17-11-6-9(15)5-10(
    16)7-11/h2-7H,1H3,(H,17,1
    9);
    NKIJNFMSYDSAJK-UHFFFAOYSA-N    		 Cc1c(cccc1[N+]([O-])=O)C(=O)Nc2cc(Cl)cc(
    Cl)c2; Clc2cc(NC(=O)c1cccc([N+]([O-])=O)
    c1C)cc(Cl)c2; Cc1c(cccc1[N+](=O)[O-])C(=
    O)Nc2cc(cc(c2)Cl)Cl    		 N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide
    17008
    D5A    		 0 C5 H11 N2 O7 Rh2 InChI=1S/C3H3N2.C2H4O2.5H
    2O.2Rh/c1-2-5-3-4-1;1-2(3
    )4;;;;;;;/h1-3H;1H3,(H,3,
    4);5*1H2;;/q-1;;;;;;;+3;+
    4/p-6;
    BYUCGAKRVFARFM-UHFFFAOYSA-H    		 CC1=O[Rh]([Rh](O1)(n2ccnc2)(O)O)(O)(O)O;
    CC(=O)O[Rh](O)(O)n1ccnc1.O[Rh](O)O    		 trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)
    17009
    D5B    		 0 C16 H18 N2 InChI=1S/C16H16N2/c17-9-1
    3-5-1-3-11-7-12-4-2-6-14(
    10-18)16(12)8-15(11)13/h1
    -8H,9-10,17-18H2/p+2;
    NTFMELQYTBAEQP-UHFFFAOYSA-P    		 c1cc2cc3cccc(c3cc2c(c1)C[NH3+])C[NH3+];
    [NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12    		 [8-(azaniumylmethyl)anthracen-1-yl]methylazanium
    17010
    D5C
    ZINC000095920704    		 2 C24 H20 F6 N2 O InChI=1S/C24H20F6N2O/c25-
    20-13-22(27)21(26)12-17(2
    0)11-19(31)8-9-32-23(33)1
    5-6-4-14(5-7-15)16-2-1-3-
    18(10-16)24(28,29)30/h1-7
    ,10,12-13,19H,8-9,11,31H2
    ,(H,32,33)/t19-/m0/s1;
    UPWUIPKOGKXOGK-IBGZPJMESA-N    		 N[C@@H](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)
    (F)F)Cc3cc(F)c(F)cc3F; c1cc(cc(c1)C(F)(F
    )F)c2ccc(cc2)C(=O)NCC[C@@H](Cc3cc(c(cc3F
    )F)F)N; N[CH](CCNC(=O)c1ccc(cc1)c2cccc(c
    2)C(F)(F)F)Cc3cc(F)c(F)cc3F; c1cc(cc(c1)
    C(F)(F)F)c2ccc(cc2)C(=O)NCCC(Cc3cc(c(cc3
    F)F)F)N; Fc1cc(c(F)cc1F)CC(N)CCNC(=O)c3c
    cc(c2cccc(c2)C(F)(F)F)cc3    		 N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide
    17011
    D5E
    CHEMBL606552    		 2 C12 H25 N3 O7 InChI=1S/C12H25N3O7/c13-3
    -1-4(14)11(10(20)7(3)17)2
    2-12-6(15)9(19)8(18)5(2-1
    6)21-12/h3-12,16-20H,1-2,
    13-15H2/t3-,4+,5-,6-,7+,8
    -,9-,10-,11-,12-/m1/s1;
    JGSMDVGTXBPWIM-HKEUSBCWSA-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)CO)O)O)
    N)O)O)N; N[CH]1C[CH](N)[CH](O[CH]2O[CH](
    CO)[CH](O)[CH](O)[CH]2N)[CH](O)[CH]1O; C
    1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O)
    N; N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@
    H]1O    		 paromamine
    17012
    D5F    		 4 C17 H20 O4 InChI=1S/C17H20O4/c1-10-3
    -2-4-11(5-10)6-14-8-12-7-
    13(18)9-15(19)16(12)17(20
    )21-14/h7-11,18-19H,2-6H2
    ,1H3/t10-,11-/m0/s1;
    JSPLICPLSKXJBM-QWRGUYRKSA-N    		 CC1CCCC(C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O; C
    [C@H]1CCC[C@@H](C1)CC2=Cc3cc(cc(c3C(=O)O
    2)O)O; C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O
    )c3C(=O)O2; C[C@H]1CCC[C@@H](C1)CC2=Cc3c
    c(O)cc(O)c3C(=O)O2    		 3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
    17013
    D5G
    DB07627
    ZINC000038475962    		 0 C17 H25 N3 O3 S InChI=1S/C17H25N3O3S/c1-1
    1(2)8-14(16(22)18-13-9-15
    (21)23-10-13)20-17(24)19-
    12-6-4-3-5-7-12/h3-7,11,1
    3-15,21H,8-10H2,1-2H3,(H,
    18,22)(H2,19,20,24)/t13-,
    14-,15-/m0/s1;
    DBPWWBMTZYJGGV-KKUMJFAQSA-N    		 CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]
    2CO[C@H](O)C2; CC(C)CC(C(=O)NC1CC(OC1)O)
    NC(=S)Nc2ccccc2; CC(C)C[C@@H](C(=O)N[C@H
    ]1C[C@H](OC1)O)NC(=S)Nc2ccccc2; O=C(NC1C
    OC(O)C1)C(NC(=S)Nc2ccccc2)CC(C)C; CC(C)C
    [CH](NC(=S)Nc1ccccc1)C(=O)N[CH]2CO[CH](O
    )C2    		 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE;
    SNJ-1715
    17014
    D5H
    CHEMBL197194
    DB15446
    ZINC000014960644    		 1 C20 H18 F N O4 InChI=1S/C20H18FNO4/c1-26
    -14-5-2-4-12(10-14)13-8-9
    -18(17(21)11-13)22-19(23)
    15-6-3-7-16(15)20(24)25/h
    2,4-5,8-11H,3,6-7H2,1H3,(
    H,22,23)(H,24,25);
    XPRDUGXOWVXZLL-UHFFFAOYSA-N    		 COc1cccc(c1)c2ccc(c(c2)F)NC(=O)C3=C(CCC3
    )C(=O)O; COc1cccc(c1)c2ccc(NC(=O)C3=C(CC
    C3)C(O)=O)c(F)c2    		 2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid;
    Vidofludimus, 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
    17015
    D5I    		 1 C17 H21 N3 O2 InChI=1S/C17H21N3O2/c21-1
    5(14-1-3-18-4-2-14)19-20-
    16(22)17-8-11-5-12(9-17)7
    -13(6-11)10-17/h1-4,11-13
    H,5-10H2,(H,19,21)(H,20,2
    2)/t11-,12+,13-,17-;
    VXKCGGYPMLXZKG-FBBPANFNSA-N    		 c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3
    ; O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccnc
    c4; O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4cc
    ncc4    		 N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide
    17016
    D5M
    CHEMBL1206239
    ZINC000001713574    		 71 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7+/m0/s1;
    KHWCHTKSEGGWEX-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)CC3O    		 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
    17017
    D5N    		 1 C22 H29 F2 N3 O4 InChI=1S/C22H29F2N3O4/c23
    -22(24)31-20-6-5-16(13-21
    (20)30-18-3-1-2-4-18)19-7
    -8-25-27(19)15-17(28)14-2
    6-9-11-29-12-10-26/h5-8,1
    3,17-18,22,28H,1-4,9-12,1
    4-15H2/t17-/m0/s1;
    KGOMDHWIUMATAD-KRWDZBQOSA-N    		 c1cc(c(cc1c2ccnn2CC(CN3CCOCC3)O)OC4CCCC4
    )OC(F)F; c1cc(c(cc1c2ccnn2C[C@H](CN3CCOC
    C3)O)OC4CCCC4)OC(F)F; O[CH](CN1CCOCC1)Cn
    2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3; O[C@@H
    ](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CC
    CC4)c3    		 (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
    17018
    D5O    		 4 C16 H18 O4 InChI=1S/C16H18O4/c17-12-
    7-11-8-13(6-10-4-2-1-3-5-
    10)20-16(19)15(11)14(18)9
    -12/h7-10,17-18H,1-6H2;
    ZYQPLLMXINVPHW-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3; c1c(
    cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O    		 3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
    17019
    D5P
    CHEMBL5194202    		 2 C21 H24 N8 S InChI=1S/C21H24N8S/c22-9-
    12-30-21-25-18-17(15-3-1-
    4-15)27-28-19(18)20(26-21
    )23-13-14-5-7-16(8-6-14)2
    9-11-2-10-24-29/h2,5-8,10
    -11,15H,1,3-4,9,12-13,22H
    2,(H,27,28)(H,23,25,26);
    MJACTWDJXKRKAV-UHFFFAOYSA-N    		 c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CC
    C5)nc(n3)SCCN; NCCSc1nc(NCc2ccc(cc2)n3cc
    cn3)c4[nH]nc(C5CCC5)c4n1    		 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine;
    5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine
    17020
    D5Q    		 6 C29 H26 F N5 O3 S InChI=1S/C29H26FN5O3S/c1-
    35-16-19(22-15-21(37-2)9-
    10-24(22)38-3)13-23(35)28
    (36)32-25-14-18(11-12-31-
    25)27-26(33-29(34-27)39-4
    )17-5-7-20(30)8-6-17/h5-1
    6H,1-4H3,(H,33,34)(H,31,3
    2,36);
    SQTWIUXTIUIKOJ-UHFFFAOYSA-N    		 COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(c
    cn3)c4[nH]c(SC)nc4c5ccc(F)cc5; Cn1cc(cc1
    C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc
    4)F)c5cc(ccc5OC)OC    		 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
    17021
    D5R    		 1 C14 H22 O5 InChI=1S/C14H22O5/c1-13(2
    ,3)19-11(16)9-8-14(4,12(1
    7)18-5)7-6-10(9)15/h9H,6-
    8H2,1-5H3/t9-,14+/m1/s1;
    KLZBEQAKBDGOQP-OTYXRUKQSA-N    		 CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC;
    C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)
    C(=O)OC; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(
    =O)OC(C)(C)C; COC(=O)[C@@]1(C)CCC(=O)[C@
    @H](C1)C(=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    17022
    D5S
    CHEMBL115145
    ZINC000003589671    		 4 C15 H12 O6 InChI=1S/C15H12O6/c16-12-
    3-1-8(6-10(12)14(18)19)5-
    9-2-4-13(17)11(7-9)15(20)
    21/h1-4,6-7,16-17H,5H2,(H
    ,18,19)(H,20,21);
    JWQFKVGACKJIAV-UHFFFAOYSA-N    		 c1cc(c(cc1Cc2ccc(c(c2)C(=O)O)O)C(=O)O)O;
    OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O    		 5-[(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid;
    5,5'-Methylenedisalicylic acid
    17023
    D5T
    CHEMBL4441748    		 6 C30 H38 N4 O6 InChI=1S/C30H38N4O6/c1-30
    (2)16-25(35)33(26(36)17-3
    0)18-27(37)32-13-11-20(12
    -14-32)34-29(38)22-8-6-5-
    7-21(22)28(31-34)19-9-10-
    23(39-3)24(15-19)40-4/h5-
    6,9-10,15,20-22H,7-8,11-1
    4,16-18H2,1-4H3/t21-,22+/
    m0/s1;
    DZMHUZHTZIODAZ-FCHUYYIVSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(
    =O)CC(C)(C)CC4=O)C(=O)[CH]5CC=CC[CH]25;
    CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(
    =O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC)OC)C; CC
    1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O
    )[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC)
    OC)C; COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O
    )CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC
    [C@H]25    		 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione;
    NPD-226
    17024
    D5U    		 1 C17 H16 O4 InChI=1S/C17H16O4/c1-21-1
    6-9-5-4-8-14(16)15(18)11-
    10-12-6-2-3-7-13(12)17(19
    )20/h2-9H,10-11H2,1H3,(H,
    19,20);
    BGYZYPMQNIMFRN-UHFFFAOYSA-N    		 COc1ccccc1C(=O)CCc2ccccc2C(=O)O; COc1ccc
    cc1C(=O)CCc2ccccc2C(O)=O    		 2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic acid
    17025
    D5V
    ZINC000012483342    		 1 C12 H15 N O3 S InChI=1S/C12H15NO3S/c13-9
    -8-6-15-12(16-8)11(10(9)1
    4)17-7-4-2-1-3-5-7/h1-5,8
    -12,14H,6,13H2/t8-,9-,10+
    ,11-,12-/m1/s1;
    OFCUYBHPAYPQJR-RMPHRYRLSA-N    		 c1ccc(cc1)SC2C(C(C3COC2O3)N)O; c1ccc(cc1
    )S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)
    N)O; N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3
    )[CH]1O; c1ccccc1SC2C(C(N)C3OC2OC3)O; N[
    C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[
    C@H]1O    		 (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17026
    D5W    		 1 C22 H28 Cl2 N6 O2 InChI=1S/C22H28Cl2N6O2/c1
    -5-13(2)19(21(31)27-12-17
    -6-7-26-18(11-25)28-17)29
    -22(32)20(30(3)4)14-8-15(
    23)10-16(24)9-14/h6-11,13
    ,19-20,25H,5,12H2,1-4H3,(
    H,27,31)(H,29,32)/b25-11-
    /t13-,19-,20-/m0/s1;
    XBUAFLLXSYLZPV-BFFNQEOMSA-N    		 [H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C)
    CC)NC(=O)[C@H](c2cc(cc(c2)Cl)Cl)N(C)C; C
    C[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc
    (Cl)c1)C(=O)NCc2ccnc(C=N)n2; CCC(C)C(C(=
    O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)
    Cl)N(C)C; CC[C@H](C)[C@H](NC(=O)[C@@H](N
    (C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)
    n2    		 (2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide
    17027
    D5X
    ZINC000098208782    		 2 C5 H11 O8 P InChI=1S/C5H11O8P/c1-3(6)
    5(8,9)4(7)2-13-14(10,11)1
    2/h4,7-9H,2H2,1H3,(H2,10,
    11,12)/t4-/m0/s1;
    FWCIRYJUXQBEHG-BYPYZUCNSA-N    		 CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O; CC(=O
    )C(O)(O)[C@@H](O)CO[P](O)(O)=O; CC(=O)C(
    [C@H](COP(=O)(O)O)O)(O)O; O=P(OCC(O)C(O)
    (O)C(=O)C)(O)O; CC(=O)C(C(COP(=O)(O)O)O)
    (O)O    		 (2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate
    17028
    D5Y    		 1 C8 H10 Br N3 O4 InChI=1S/C8H10BrN3O4/c1-1
    6-7(14)5(10)3-12-2-4(9)6(
    13)11-8(12)15/h2,5H,3,10H
    2,1H3,(H,11,13,15)/t5-/m0
    /s1;
    SWCNOWRHWSFLMA-YFKPBYRVSA-N    		 COC(=O)C(CN1C=C(C(=O)NC1=O)Br)N; COC(=O)
    [C@@H](N)CN1C=C(Br)C(=O)NC1=O; COC(=O)[C
    H](N)CN1C=C(Br)C(=O)NC1=O; COC(=O)[C@H](
    CN1C=C(C(=O)NC1=O)Br)N; O=C1NC(C(=CN1CC(
    N)C(=O)OC)Br)=O    		 methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
    17029
    D5Z
    CHEMBL4524402    		 5 C29 H32 N6 O3 InChI=1S/C29H32N6O3/c1-37
    -24-12-11-18(17-25(24)38-
    2)26-20-7-3-4-8-21(20)28(
    36)35(33-26)19-13-15-34(1
    6-14-19)27-22-9-5-6-10-23
    (22)31-29(30)32-27/h3-6,9
    -12,17,19-21H,7-8,13-16H2
    ,1-2H3,(H2,30,31,32)/t20-
    ,21+/m0/s1;
    SEVYDVWEYJOUSZ-LEWJYISDSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5
    ccccc45)C(=O)[C@@H]6CC=CC[C@H]26; COc1cc
    c(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc4
    5)C(=O)[CH]6CC=CC[CH]26; COc1ccc(cc1OC)C
    2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccccc
    6nc(n5)N; COc1ccc(cc1OC)C2=NN(C(=O)[C@H]
    3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5
    )N    		 (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
    17030
    D60    		 6 C23 H18 F2 N4 O3 InChI=1S/C23H18F2N4O3/c1-
    29-12-17(11-28-29)13-2-4-
    18(23(31)32)14(6-13)3-5-2
    1(30)22-19(24)7-15(8-20(2
    2)25)16-9-26-27-10-16/h2,
    4,6-12H,3,5H2,1H3,(H,26,2
    7)(H,31,32);
    NNCTWMTXMLKLDE-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc
    (cc3F)c4c[nH]nc4)c2; Cn1cc(cn1)c2ccc(c(c
    2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O    		 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid
    17031
    D61
    ZINC000004393748    		 1 C36 H41 N O7 InChI=1S/C36H41NO7/c38-32
    (39)25-44-34(36(41)42)33(
    43-22-10-2-4-12-27-18-20-
    29-14-6-8-16-31(29)24-27)
    35(40)37-21-9-1-3-11-26-1
    7-19-28-13-5-7-15-30(28)2
    3-26/h5-8,13-20,23-24,33-
    34H,1-4,9-12,21-22,25H2,(
    H,37,40)(H,38,39)(H,41,42
    )/t33-,34-/m1/s1;
    MMKNOJATXTZICP-KKLWWLSJSA-N    		 c1ccc2cc(ccc2c1)CCCCCNC(=O)[C@@H]([C@H](
    C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3; OC
    (=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1)
    C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O; c1ccc2
    cc(ccc2c1)CCCCCNC(=O)C(C(C(=O)O)OCC(=O)O
    )OCCCCCc3ccc4ccccc4c3; OC(=O)CO[CH]([CH]
    (OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4c
    cccc4c3)C(O)=O; O=C(O)C(OCC(=O)O)C(OCCCC
    Cc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3
    cc4    		 (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
    17032
    D62
    CHEMBL4460623    		 6 C27 H30 N6 O3 S InChI=1S/C27H30N6O3S/c1-3
    5-21-8-7-16(15-22(21)36-2
    )23-18-5-3-4-6-19(18)26(3
    4)33(31-23)17-9-12-32(13-
    10-17)24-20-11-14-37-25(2
    0)30-27(28)29-24/h3-4,7-8
    ,11,14-15,17-19H,5-6,9-10
    ,12-13H2,1-2H3,(H2,28,29,
    30)/t18-,19+/m0/s1;
    VRSCGUCAJHMOSB-RBUKOAKNSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5
    sccc45)C(=O)[CH]6CC=CC[CH]26; COc1ccc(cc
    1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6
    ccsc6nc(n5)N; COc1ccc(cc1OC)C2=NN(C(=O)[
    C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc
    (n5)N; COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4n
    c(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26    		 (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
    17033
    D63
    ZINC000095920500    		 0 C21 H17 N5 O InChI=1S/C21H17N5O/c22-19
    (23)16-9-10-17-18(11-16)2
    6-21(25-17)15-7-3-13(4-8-
    15)12-1-5-14(6-2-12)20(24
    )27/h1-11H,(H3,22,23)(H2,
    24,27)(H,25,26);
    LDAVGTBIUFWUTM-UHFFFAOYSA-N    		 NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(
    cc4)C(N)=O; O=C(N)c1ccc(cc1)c4ccc(c3nc2c
    c(ccc2n3)C(=[N@H])N)cc4; [H]/N=C(\c1ccc2
    c(c1)nc([nH]2)c3ccc(cc3)c4ccc(cc4)C(=O)N
    )/N; c1cc(ccc1c2ccc(cc2)C(=O)N)c3[nH]c4c
    cc(cc4n3)C(=N)N    		 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide
    17034
    D64
    ZINC000058632672    		 4 C15 H14 N4 InChI=1S/C15H14N4/c1-9-2-
    4-10(5-3-9)11-6-7-13-12(8
    -11)14(16)19-15(17)18-13/
    h2-8H,1H3,(H4,16,17,18,19
    );
    NTHVHSAKVYNNGQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ccc3nc(N)nc(N)c3c2; Cc1ccc(
    cc1)c2ccc3c(c2)c(nc(n3)N)N; n3c1c(cc(cc1
    )c2ccc(cc2)C)c(nc3N)N    		 6-(4-methylphenyl)quinazoline-2,4-diamine
    17035
    D65
    CHEMBL1956285
    DB12397
    ZINC000073311109    		 3 C14 H12 F7 N5 S InChI=1S/C14H12F7N5S/c1-8
    -7-11(26-13(22-8)24-12(25
    -26)14(2,15)16)23-9-3-5-1
    0(6-4-9)27(17,18,19,20)21
    /h3-7,23H,1-2H3;
    OIZSVTOIBNSVOS-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(n
    c3n1)C(C)(F)F; FS(F)(F)(F)(F)c1ccc(cc1)N
    c2cc(nc3nc(nn23)C(F)(F)C)C; Cc1cc(n2c(n1
    )nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)
    F    		 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine;
    DSM265
    17036
    D66
    CHEMBL1614913
    ZINC000039346749    		 1 C17 H26 N2 O5 InChI=1S/C17H26N2O5/c1-10
    (2)8-14(17(22)23)19-16(21
    )15(20)13(18)9-11-4-6-12(
    24-3)7-5-11/h4-7,10,13-15
    ,20H,8-9,18H2,1-3H3,(H,19
    ,21)(H,22,23)/t13-,14+,15
    +/m1/s1;
    CIXFVWODUHVKQG-ILXRZTDVSA-N    		 COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C
    )C(O)=O)cc1; CC(C)C[C@@H](C(=O)O)NC(=O)[
    C@H]([C@@H](Cc1ccc(cc1)OC)N)O; COc1ccc(C
    [C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O
    )=O)cc1; O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC
    )cc1)CC(C)C; CC(C)CC(C(=O)O)NC(=O)C(C(Cc
    1ccc(cc1)OC)N)O    		 N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine;
    Bestatin-derivative 7c
    17037
    D67
    CHEMBL1738786
    ZINC000066165954    		 1 C15 H12 F5 N5 InChI=1S/C15H12F5N5/c1-8-
    7-11(22-10-5-3-9(4-6-10)1
    5(18,19)20)25-13(21-8)23-
    12(24-25)14(2,16)17/h3-7,
    22H,1-2H3;
    CUCVTDOXQYMYKL-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C
    )(F)F; FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn2
    3)C(F)(F)C)C; Cc1cc(n2c(n1)nc(n2)C(C)(F)
    F)Nc3ccc(cc3)C(F)(F)F    		 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    17038
    D68
    CHEMBL4530777    		 5 C30 H34 F4 N4 O6 InChI=1S/C30H34F4N4O6/c1-
    30(2)14-23(39)37(24(40)15
    -30)16-25(41)36-11-9-18(1
    0-12-36)38-27(42)20-6-4-3
    -5-19(20)26(35-38)17-7-8-
    21(43-28(31)32)22(13-17)4
    4-29(33)34/h3-4,7-8,13,18
    -20,28-29H,5-6,9-12,14-16
    H2,1-2H3/t19-,20+/m0/s1;
    WVAQTVIALKSAMT-VQTJNVASSA-N    		 CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(
    =O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC(F)F)OC(F
    )F)C; CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=
    C([CH]4CC=CC[CH]4C3=O)c5ccc(OC(F)F)c(OC(
    F)F)c5)C(=O)C1; CC1(CC(=O)N(C(=O)C1)CC(=
    O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(
    =N3)c5ccc(c(c5)OC(F)F)OC(F)F)C; CC1(C)CC
    (=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[
    C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)
    C1    		 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione
    17039
    D69    		 1 C43 H52 N10 O15 P2 InChI=1S/C43H52N10O15P2/c
    1-22-13-28-29(14-23(22)2)
    52(40-43(51-28,41(59)50-4
    2(60)49-40)27(25-11-7-4-8
    -12-25)16-26(44)15-24-9-5
    -3-6-10-24)17-30(54)34(56
    )31(55)18-65-69(61,62)68-
    70(63,64)66-19-32-35(57)3
    6(58)39(67-32)53-21-48-33
    -37(45)46-20-47-38(33)53/
    h3-14,20-21,27,30-32,34-3
    6,39-40,44,51,54-58H,15-1
    9H2,1-2H3,(H,61,62)(H,63,
    64)(H2,45,46,47)(H2,49,50
    ,59,60)/b44-26+/t27-,30-,
    31+,32+,34-,35+,36+,39+,4
    0-,43-/m0/s1;
    JMWCGSVEJNOEAG-BEOGYRSYSA-N    		 [H]/N=C(\Cc1ccccc1)/C[C@@H](c2ccccc2)[C@
    ]34[C@@H](NC(=O)NC3=O)N(c5cc(c(cc5N4)C)C
    )C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(
    O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c
    7ncnc8N)O)O)O)O)O; Cc1cc2N[C]3([CH](CC(=
    N)Cc4ccccc4)c5ccccc5)[CH](NC(=O)NC3=O)N(
    C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O
    )(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(
    N)ncnc78)c2cc1C; Cc1cc2c(cc1C)N(C3C(N2)(
    C(=O)NC(=O)N3)C(CC(=N)Cc4ccccc4)c5ccccc5
    )CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)
    n7cnc8c7ncnc8N)O)O)O)O)O; O=C2NC(=O)NC5N
    (c1cc(c(cc1NC25C(c3ccccc3)CC(=[N@H])Cc4c
    cccc4)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(
    O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O; Cc1cc
    2N[C@@]3([C@@H](CC(=N)Cc4ccccc4)c5ccccc5
    )[C@@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[
    C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[
    C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)c
    2cc1C    		 [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    17040
    D6A    		 1 C13 H12 F3 N3 O2 InChI=1S/C13H12F3N3O2/c14
    -13(15,16)8-3-1-7(2-4-8)1
    1-18-12(21-19-11)10-5-9(2
    0)6-17-10/h1-4,9-10,17,20
    H,5-6H2/t9-,10-/m1/s1;
    BFYYUFJLDXZELT-NXEZZACHSA-N    		 c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F; c
    1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F)
    (F)F; c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)
    CN3; O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3)
    C(F)(F)F; O[C@H]1CN[C@H](C1)c2onc(n2)c3c
    cc(cc3)C(F)(F)F    		 (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
    17041
    D6B    		 1 C14 H17 N3 O4 S2 InChI=1S/C14H17N3O4S2/c1-
    10-9-22-14(16-10)17(8-7-1
    3(18)21-2)11-3-5-12(6-4-1
    1)23(15,19)20/h3-6,9H,7-8
    H2,1-2H3,(H2,15,19,20);
    OOQUAFFUOXOIDD-UHFFFAOYSA-N    		 Cc1csc(n1)N(CCC(=O)OC)c2ccc(cc2)S(=O)(=O
    )N; COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](
    N)(=O)=O    		 methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
    17042
    D6C
    ZINC000000621892    		 2 C22 H26 N2 O4 S InChI=1S/C22H26N2O4S/c1-1
    5(25)28-20-21(16-9-11-17(
    27-4)12-10-16)29-19-8-6-5
    -7-18(19)24(22(20)26)14-1
    3-23(2)3/h5-12,20-21H,13-
    14H2,1-4H3/t20-,21-/m0/s1;
    HSUGRBWQSSZJOP-SFTDATJTSA-N    		 COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O
    )[CH]2OC(C)=O; CC(=O)O[C@H]1[C@@H](Sc2cc
    ccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC; CC(=O)O
    C1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
    ; COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)
    C(=O)[C@H]2OC(C)=O    		 [(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
    17043
    D6D
    ZINC000067870515    		 1 C11 H20 N2 O4 InChI=1S/C11H20N2O4/c12-8
    -7-5-16-11(17-7)9(10(8)15
    )13-3-1-2-6(13)4-14/h6-11
    ,14-15H,1-5,12H2/t6-,7+,8
    +,9+,10-,11+/m0/s1;
    NMTUCAAUKBQRDV-ZESFFYIMSA-N    		 N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCC[C
    H]3CO; C1C[C@H](N(C1)[C@@H]2[C@H]([C@@H]
    ([C@H]3CO[C@@H]2O3)N)O)CO; N[C@H]1[C@H](
    O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO;
    C1CC(N(C1)C2C(C(C3COC2O3)N)O)CO; OCC3CC
    CN3C1C2OCC(C(C1O)N)O2    		 (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17044
    D6E
    CHEMBL596351
    ZINC000003962955    		 1 C12 H20 N2 O7 InChI=1S/C12H20N2O7/c1-6(
    2)5-8(11(19)20)14-12(21)1
    3-7(10(17)18)3-4-9(15)16/
    h6-8H,3-5H2,1-2H3,(H,15,1
    6)(H,17,18)(H,19,20)(H2,1
    3,14,21)/t7-,8-/m0/s1;
    BSGWCSGMXAVYRT-YUMQZZPRSA-N    		 CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O;
    CC(C)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=
    O)O)C(=O)O; CC(C)C[CH](NC(=O)N[CH](CCC(O
    )=O)C(O)=O)C(O)=O; CC(C)C[C@H](NC(=O)N[C
    @@H](CCC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid
    17045
    D6F    		 0 C39 H39 N4 InChI=1S/C39H39N4/c1-4-40
    -25-19-34(20-26-40)31-7-1
    3-37(14-8-31)43(38-15-9-3
    2(10-16-38)35-21-27-41(5-
    2)28-22-35)39-17-11-33(12
    -18-39)36-23-29-42(6-3)30
    -24-36/h7-30H,4-6H2,1-3H3
    /q+3;
    GYPMVNLFLRHFFL-UHFFFAOYSA-N    		 CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4c
    c[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC;
    CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4c
    c[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6    		 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide;
    4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline
    17046
    D6G
    ZINC000004097095    		 1 C6 H13 O8 P InChI=1S/C6H13O8P/c7-3-1-
    5(8)14-4(6(3)9)2-13-15(10
    ,11)12/h3-9H,1-2H2,(H2,10
    ,11,12)/t3-,4-,5+,6+/m1/s
    1;
    UQJFZAAGZAYVKZ-ZXXMMSQZSA-N    		 C1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O
    )O)O)O; O[CH]1C[CH](O)[CH](O)[CH](CO[P](
    O)(O)=O)O1; O=P(O)(O)OCC1OC(O)CC(O)C1O;
    C1C(C(C(OC1O)COP(=O)(O)O)O)O; O[C@@H]1C[
    C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1    		 2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
    2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose;
    2-deoxy-alpha-D-glucopyranose 6-phosphate;
    2-deoxy-6-O-phosphono-alpha-D-glucose;
    2-deoxy-6-O-phosphono-D-glucose;
    2-deoxy-6-O-phosphono-glucose
    17047
    D6I
    CHEMBL3983798
    ZINC000098208783    		 1 C21 H23 N7 O InChI=1S/C21H23N7O/c1-27(
    2)10-5-11-29-16-8-9-19(22
    -13-16)26-20-12-21(24-14-
    23-20)28-15-25-17-6-3-4-7
    -18(17)28/h3-4,6-9,12-15H
    ,5,10-11H2,1-2H3,(H,22,23
    ,24,26);
    VKUXBRRQHBTQPW-UHFFFAOYSA-N    		 CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cc
    cc4; n2c1ccccc1n(c2)c4ncnc(Nc3ncc(OCCCN(
    C)C)cc3)c4; CN(C)CCCOc1ccc(Nc2cc(ncn2)n3
    cnc4ccccc34)nc1    		 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine
    17048
    D6J
    ZINC000263620862    		 1 C29 H35 N5 O4 S InChI=1S/C29H35N5O4S/c1-3
    -26(28(35)32-19-22-14-16-
    24(17-15-22)27(30)31)34(2
    )29(36)25(18-21-10-6-4-7-
    11-21)33-39(37,38)20-23-1
    2-8-5-9-13-23/h4-17,25-26
    ,33H,3,18-20H2,1-2H3,(H3,
    30,31)(H,32,35)/t25-,26+/
    m1/s1;
    OVCZZMWCFCLIPI-FTJBHMTQSA-N    		 CC[C@H](N(C)C(=O)[C@@H](Cc1ccccc1)N[S](=
    O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N;
    CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)
    (=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N; C
    CC(C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)C(Cc
    2ccccc2)NS(=O)(=O)Cc3ccccc3; CC[C@@H](C(
    =O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)[C@@H](Cc
    2ccccc2)NS(=O)(=O)Cc3ccccc3    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide
    17049
    D6K    		 4 C7 H14 O3 InChI=1S/C7H14O3/c1-5-4-6
    (8)10-7(2,3)9-5/h5-6,8H,4
    H2,1-3H3/t5-,6+/m1/s1;
    YZGBOJCVSXYSKT-RITPCOANSA-N    		 CC1CC(OC(O1)(C)C)O; C[C@@H]1C[C@@H](O)OC
    (C)(C)O1; C[C@@H]1C[C@H](OC(O1)(C)C)O; C
    [CH]1C[CH](O)OC(C)(C)O1    		 (4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol
    17050
    D6M
    ZINC000028538229    		 9 C21 H39 N O5 InChI=1S/C21H39NO5/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-19(23)22-18(21(26)2
    7)16-17-20(24)25/h18H,2-1
    7H2,1H3,(H,22,23)(H,24,25
    )(H,26,27)/t18-/m0/s1;
    KMAOMYOPEIRFLB-SFHVURJKSA-N    		 CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O;
    CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O
    )=O; CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O)
    C(O)=O; CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(
    =O)O)C(=O)O; O=C(NC(C(=O)O)CCC(=O)O)CCCC
    CCCCCCCCCCC    		 N-hexadecanoyl-L-glutamic acid
    17051
    D6N    		 8 C Fe7 N S7 V InChI=1S/C.7Fe.HN.7S.V/h;
    ;;;;;;;1H;;;;;;;;;
    YNVNIECPQFRAMK-UHFFFAOYSA-N    		 C12345[Fe]6[S]7[Fe]18[N][Fe]29[S]1[Fe]3[
    S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81;
    N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[
    Fe]4S[Fe]5S2    		 FeV
    17052
    D6O
    ZINC000100084064    		 2 C5 H5 N O4 InChI=1S/C5H5NO4/c7-3-6-4
    (8)1-2-5(9)10/h1-3H,(H,9,
    10)(H,6,7,8)/b2-1-;
    HSKSAKBZUITULZ-UPHRSURJSA-N    		 OC(=O)\C=C/C(=O)NC=O; C(=CC(=O)O)C(=O)NC
    =O; C(=C\C(=O)O)\C(=O)NC=O; OC(=O)C=CC(=
    O)NC=O    		 (~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid
    17053
    D6P
    DB01840
    ZINC000005828783    		 1 C7 H15 O7 P InChI=1S/C7H15O7P/c8-3-1-
    5(9)7(11)6(10)2-4-15(12,1
    3)14/h2,4-11H,1,3H2,(H2,1
    2,13,14)/b4-2+/t5-,6-,7+/
    m1/s1;
    CZQSGBWQBMZTMQ-AEVYZNAZSA-N    		 C(CO)[C@H]([C@@H]([C@@H](\C=C\P(=O)(O)O)
    O)O)O; OCC[CH](O)[CH](O)[CH](O)C=C[P](O)
    (O)=O; C(CO)C(C(C(C=CP(=O)(O)O)O)O)O; OC
    C[C@@H](O)[C@H](O)[C@H](O)\C=C\[P](O)(O)
    =O; O=P(O)(O)/C=C/C(O)C(O)C(O)CCO    		 (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID;
    2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE
    17054
    D6Q    		 12 C23 H19 F5 N6 O3 InChI=1S/C23H19F5N6O3/c24
    -14-1-2-15-17(18(14)25)22
    (21(37)34(15)10-16(35)30-
    11-23(26,27)28)3-5-33(6-4
    -22)20(36)13-7-12-9-31-32
    -19(12)29-8-13/h1-2,7-9H,
    3-6,10-11H2,(H,30,35)(H,2
    9,31,32);
    IJPAFYMYOCLEBL-UHFFFAOYSA-N    		 Fc1ccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC
    3)C(=O)c4cnc5[nH]ncc5c4)c2c1F; c1cc(c(c2
    c1N(C(=O)C23CCN(CC3)C(=O)c4cc5cn[nH]c5nc
    4)CC(=O)NCC(F)(F)F)F)F    		 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
    17055
    D6R    		 1 C18 H15 N O4 InChI=1S/C18H15NO4/c1-19-
    13-9-10-8-11(21-2)4-6-14(
    10)23-17-15(22-3)7-5-12(1
    6(13)17)18(19)20/h4-9H,1-
    3H3;
    CPSNNZXFCXOACL-UHFFFAOYSA-N    		 CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OC; C
    Oc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34    		 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
    17056
    D6S
    ZINC000067870517    		 1 C14 H20 N2 O3 InChI=1S/C14H20N2O3/c1-16
    (7-9-5-3-2-4-6-9)12-13(17
    )11(15)10-8-18-14(12)19-1
    0/h2-6,10-14,17H,7-8,15H2
    ,1H3/t10-,11-,12-,13+,14-
    /m1/s1;
    YJSWHNBNNGQGQD-XGFWRYKXSA-N    		 CN(Cc1ccccc1)C2C(C(C3COC2O3)N)O; CN(Cc1c
    cccc1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3;
    CN(Cc1ccccc1)[C@@H]2[C@@H](O)[C@H](N)[C
    @H]3CO[C@@H]2O3; CN(Cc1ccccc1)[C@@H]2[C@
    H]([C@@H]([C@H]3CO[C@@H]2O3)N)O; c3cccc(
    CN(C1C2OC(C(N)C1O)CO2)C)c3    		 (1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17057
    D6T
    CHEMBL4790452    		 2 C46 H50 N6 O7 InChI=1S/C46H50N6O7/c1-4-
    43(53)38-15-11-35(27-41(3
    8)48-46(54)40-16-12-33-7-
    5-6-8-39(33)47-40)42-31-5
    2(50-49-42)37-13-9-32(10-
    14-37)17-19-51-20-18-34-2
    8-44(56-3)45(29-36(34)30-
    51)59-26-25-58-24-23-57-2
    2-21-55-2/h5-16,27-29,31H
    ,4,17-26,30H2,1-3H3,(H,48
    ,54);
    CHAZSVOPUAINSR-UHFFFAOYSA-N    		 CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4c
    n(nn4)c5ccc(cc5)CCN6CCc7cc(c(cc7C6)OCCOC
    COCCOC)OC; CCC(=O)c1ccc(cc1NC(=O)c2ccc3c
    cccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(O
    CCOCCOCCOC)cc7C6)cc5    		 ~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide
    17058
    D6U    		 1 C23 H18 N2 O4 InChI=1S/C23H18N2O4/c1-25
    -18-12-14-11-16(28-13-15-
    5-3-4-10-24-15)6-8-19(14)
    29-22-20(27-2)9-7-17(21(1
    8)22)23(25)26/h3-12H,13H2
    ,1-2H3;
    HNCQBIVHPUSTSM-UHFFFAOYSA-N    		 CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OCc5c
    cccn5; COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccc
    cn5)ccc4Oc1c23    		 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
    17059
    D6V
    ZINC000049169026    		 1 C11 H13 N3 InChI=1S/C11H13N3/c1-2-4-
    10-9(3-1)13-11(14-10)8-5-
    6-12-7-8/h1-4,8,12H,5-7H2
    ,(H,13,14)/t8-/m0/s1;
    OFQGVINTJUCLFL-QMMMGPOBSA-N    		 c1ccc2c(c1)[nH]c(n2)C3CCNC3; c32nc(C1CNC
    C1)nc2cccc3; C1C[C@@H](CN1)c2[nH]c3ccccc
    3n2; C1C[CH](CN1)c2[nH]c3ccccc3n2; c1ccc
    2c(c1)[nH]c(n2)[C@H]3CCNC3    		 2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole
    17060
    D6W
    CHEMBL4646682    		 2 C24 H26 N6 O3 InChI=1S/C24H26N6O3/c1-25
    -21(31)15-29-16-30(19-5-3
    -2-4-6-19)24(23(29)33)9-1
    1-28(12-10-24)22(32)17-7-
    8-20-18(13-17)14-26-27-20
    /h2-8,13-14H,9-12,15-16H2
    ,1H3,(H,25,31)(H,26,27);
    QDMKAQVMVBLGFR-UHFFFAOYSA-N    		 CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4
    ccc5n[nH]cc5c4)C1=O; CNC(=O)CN1CN(C2(C1=
    O)CCN(CC2)C(=O)c3ccc4c(c3)c[nH]n4)c5cccc
    c5    		 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
    17061
    D6X
    CHEMBL4446268    		 1 C18 H18 N6 InChI=1S/C18H18N6/c1-12-1
    1-13(2)24-18(20-12)22-17(
    23-24)9-10-19-16-8-7-14-5
    -3-4-6-15(14)21-16/h3-8,1
    1H,9-10H2,1-2H3,(H,19,21);
    GAAIMHFFJZPUGG-UHFFFAOYSA-N    		 Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1; Cc
    1cc(n2c(n1)nc(n2)CCNc3ccc4ccccc4n3)C    		 N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
    17062
    D6Y
    ZINC000070633542    		 2 C11 H18 N2 O2 InChI=1S/C11H18N2O2/c1-10
    (2,3)9-4-8(13-15-9)5-11(1
    2)6-14-7-11/h4H,5-7,12H2,
    1-3H3;
    VYXDDHGPKQWWIR-UHFFFAOYSA-N    		 CC(C)(C)c1onc(CC2(N)COC2)c1; c1(onc(c1)C
    C2(N)COC2)C(C)(C)C; CC(C)(C)c1cc(no1)CC2
    (COC2)N    		 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
    17063
    D6Z
    CHEMBL4635278    		 1 C23 H20 Br F3 N6 O3 InChI=1S/C23H20BrF3N6O3/c
    24-13-2-1-3-17-19(13)22(2
    1(36)33(17)11-18(34)28-12
    -23(25,26)27)6-8-32(9-7-2
    2)20(35)15-5-4-14-16(30-1
    5)10-29-31-14/h1-5,10H,6-
    9,11-12H2,(H,28,34)(H,29,
    31);
    UXEXYURPAPXPSR-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)CN1C(=O)C2(CCN(CC2)C(=O)c
    3ccc4[nH]ncc4n3)c5c(Br)cccc15; c1cc2c(c(
    c1)Br)C3(CCN(CC3)C(=O)c4ccc5c(n4)cn[nH]5
    )C(=O)N2CC(=O)NCC(F)(F)F    		 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
    17064
    D70    		 1 C38 H50 N10 O15 P2 InChI=1S/C38H50N10O15P2/c
    1-4-21(39)12-22(20-8-6-5-
    7-9-20)38-35(44-37(55)45-
    36(38)54)47(24-11-19(3)18
    (2)10-23(24)46-38)13-25(4
    9)29(51)26(50)14-60-64(56
    ,57)63-65(58,59)61-15-27-
    30(52)31(53)34(62-27)48-1
    7-43-28-32(40)41-16-42-33
    (28)48/h5-11,16-17,22,25-
    27,29-31,34-35,39,46,49-5
    3H,4,12-15H2,1-3H3,(H,56,
    57)(H,58,59)(H2,40,41,42)
    (H2,44,45,54,55)/b39-21+/
    t22-,25-,26+,27+,29-,30+,
    31+,34+,35-,38-/m0/s1;
    MOIGHOAOYPRHPC-DYEICOIISA-N    		 CCC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)c
    c4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[
    P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cn
    c7c(N)ncnc67)[CH]2NC(=O)NC3=O; O=C2NC(=O
    )NC4N(c1cc(c(cc1NC24C(c3ccccc3)CC(=[N@H]
    )CC)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)
    OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O; CCC(=N)
    C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(
    C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P
    ](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)
    n6cnc7c(N)ncnc67)[C@@H]2NC(=O)NC3=O; CCC
    (=N)CC(c1ccccc1)C23C(NC(=O)NC2=O)N(c4cc(
    c(cc4N3)C)C)CC(C(C(COP(=O)(O)OP(=O)(O)OC
    C5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O; CCC
    (=N)C[C@@H](c1ccccc1)[C@]23[C@@H](NC(=O)
    NC2=O)N(c4cc(c(cc4N3)C)C)C[C@@H]([C@@H](
    [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]
    ([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)
    O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate
    17065
    D71
    CHEMBL1232082
    ZINC000000598713    		 8 C19 H13 N5 O4 InChI=1S/C19H13N5O4/c25-1
    8-16-5-2-8-21-17(16)23(14
    -3-1-4-15(11-14)24(27)28)
    19(26)22(18)12-13-6-9-20-
    10-7-13/h1-11H,12H2;
    YLHRMVRLIOIWTO-UHFFFAOYSA-N    		 c1cc(cc(c1)[N+](=O)[O-])N2c3c(cccn3)C(=O
    )N(C2=O)Cc4ccncc4; [O-][N+](=O)c1cccc(c1
    )N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24; [O-]
    [N+](=O)c4cccc(N2c1ncccc1C(=O)N(C2=O)Cc3
    ccncc3)c4    		 1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    17066
    D72
    CHEMBL1232083
    ZINC000058631987    		 4 C15 H13 Cl2 F3 O4 InChI=1S/C15H13Cl2F3O4/c1
    -6(2)5-23-12-9(16)4-7-3-8
    (14(21)22)13(15(18,19)20)
    24-11(7)10(12)17/h3-4,6,1
    3H,5H2,1-2H3,(H,21,22)/t1
    3-/m1/s1;
    FQKMILFVTQADHR-CYBMUJFWSA-N    		 CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O
    )C(F)(F)F)Cl; CC(C)COc1c(Cl)cc2C=C([C@@H
    ](Oc2c1Cl)C(F)(F)F)C(O)=O; O=C(O)C1=Cc2c
    (OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2; CC(
    C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F
    )F)Cl; CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl
    )C(F)(F)F)C(O)=O    		 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
    17067
    D73    		 1 C37 H46 N10 O15 P2 InChI=1S/C37H46N10O15P2/c
    1-17-9-22-23(10-18(17)2)4
    6(34-37(45-22,35(53)44-36
    (54)43-34)21(11-19(3)38)2
    0-7-5-4-6-8-20)12-24(48)2
    8(50)25(49)13-59-63(55,56
    )62-64(57,58)60-14-26-29(
    51)30(52)33(61-26)47-16-4
    2-27-31(39)40-15-41-32(27
    )47/h4-10,15-16,21,24-26,
    28-30,33,38,45,48-52H,11-
    14H2,1-3H3,(H,55,56)(H,57
    ,58)(H2,39,40,41)(H,44,53
    ,54)/b38-19+/t21-,24-,25+
    ,26+,28-,29+,30+,33+,37-/
    m0/s1;
    OFNGKAHUSCJIPW-MUDFCMHFSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC
    (=N)C)c4ccccc4)CC(C(C(COP(=O)(O)OP(=O)(O
    )OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O;
    CC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C
    )cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@
    @H]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O; [
    H]/N=C(\C)/C[C@@H](c1ccccc1)[C@@]23C(=O)
    NC(=O)N=C2N(c4cc(c(cc4N3)C)C)C[C@@H]([C@
    @H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[
    C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)
    O)O)O; CC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C
    )c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)
    (=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5
    O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O; O=C2N
    C(=O)N=C3N(c1cc(c(cc1NC23C(c4ccccc4)CC(=
    [N@H])C)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O
    )(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O
    17068
    D74
    ZINC000078931317    		 1 C12 H17 N O2 InChI=1S/C12H17NO2/c1-7-3
    -2-4-8(5-7)9-6-10(14)12(1
    5)11(9)13/h2-5,9-12,14-15
    H,6,13H2,1H3/t9-,10-,11-,
    12-/m1/s1;
    XKVIKQNAZKXWES-DDHJBXDOSA-N    		 Cc1cccc(c1)[CH]2C[CH](O)[CH](O)[CH]2N; C
    c1cccc(c1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)
    O; c2c(C1C(C(C(C1)O)O)N)cc(cc2)C; Cc1ccc
    c(c1)C2CC(C(C2N)O)O; Cc1cccc(c1)[C@H]2C[
    C@@H](O)[C@@H](O)[C@@H]2N    		 (1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
    17069
    D75
    ZINC000070455474    		 2 C21 H18 O10 InChI=1S/C21H18O10/c22-10
    -3-1-9(2-4-10)13-8-29-14-
    7-11(5-6-12(14)15(13)23)3
    0-21-18(26)16(24)17(25)19
    (31-21)20(27)28/h1-8,16-1
    9,21-22,24-26H,(H,27,28)/
    t16-,17-,18+,19-,21+/m0/s
    1;
    MMIBOZXVZLENRZ-ZFORQUDYSA-N    		 c1cc(ccc1C2=COc3cc(ccc3C2=O)OC4C(C(C(C(O
    4)C(=O)O)O)O)O)O; O[CH]1[CH](O)[CH](O[CH
    ]([CH]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4ccc
    (O)cc4)c2; c1cc(ccc1C2=COc3cc(ccc3C2=O)O
    [C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)
    O)O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[C@@
    H]([C@H]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4c
    cc(O)cc4)c2    		 DAIDZEIN-7-O-GLUCURONIDE
    17070
    D76
    ZINC000014113888    		 1 C23 H24 Cl N5 O4 S2 InChI=1S/C23H24ClN5O4S2/c
    1-27-7-6-18-20(13-27)34-2
    2(26-18)23(31)29-9-8-28(1
    2-19(29)21(25)30)35(32,33
    )17-5-3-14-10-16(24)4-2-1
    5(14)11-17/h2-5,10-11,19H
    ,6-9,12-13H2,1H3,(H2,25,3
    0)/t19-/m1/s1;
    OVHHNKPYYVQCLN-LJQANCHMSA-N    		 CN1CCc2nc(sc2C1)C(=O)N3CCN(C[CH]3C(N)=O)
    [S](=O)(=O)c4ccc5cc(Cl)ccc5c4; Clc2ccc1c
    c(ccc1c2)S(=O)(=O)N5CC(C(=O)N)N(C(=O)c3n
    c4c(s3)CN(CC4)C)CC5; C[N@@]1CCc2c(sc(n2)
    C(=O)N3CC[N@](C[C@@H]3C(=O)N)S(=O)(=O)c4
    ccc5cc(ccc5c4)Cl)C1; CN1CCc2nc(sc2C1)C(=
    O)N3CCN(C[C@@H]3C(N)=O)[S](=O)(=O)c4ccc5
    cc(Cl)ccc5c4; CN1CCc2c(sc(n2)C(=O)N3CCN(
    CC3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1    		 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]PIPERAZ INE-2-CARBOXAMIDE;
    1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONYL)PIPERAZINE
    17071
    D77
    CHEMBL4639420    		 4 C29 H21 N O11 InChI=1S/C29H21NO11/c1-27
    (39,25(37)26(38)40-2)29-1
    6-7-5-3-4-6-8-17(33)28(29
    ,41-29)13-11-15(32)19-20(
    21(13)30-16)24(36)18-12(2
    2(19)34)9-10-14(31)23(18)
    35/h3-4,9-11,16-17,25,30-
    33,35,37,39H,1-2H3/b4-3-/
    t16-,17+,25-,27+,28-,29+/
    m0/s1;
    KPDKPRCLDGTNFK-UUNAQHPASA-N    		 COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@@]1
    3[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C
    (=O)c6ccc(O)c(O)c6C(=O)c45; CC(C(C(=O)OC
    )O)(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)
    C(=O)c6c(ccc(c6O)O)C5=O)O)O)O; C[C@@]([C
    @H](C(=O)OC)O)([C@]12[C@@H]3C#C/C=C\C#C[
    C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(cc
    c(c6O)O)C5=O)O)O)O; COC(C(O)C(C15OC16c4c
    c(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC#
    CC6O)=O)O)(C)O)=O; COC(=O)[CH](O)[C](C)(
    O)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3c
    c(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45    		 methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate
    17072
    D78
    CHEMBL382400
    ZINC000049778301    		 2 C32 H36 F3 N3 O7 S InChI=1S/C32H36F3N3O7S/c1
    -21(2)18-37(46(42,43)26-1
    4-12-25(44-3)13-15-26)19-
    28(39)27(16-22-8-5-4-6-9-
    22)36-30(40)29-20-38(31(4
    1)45-29)24-11-7-10-23(17-
    24)32(33,34)35/h4-15,17,2
    1,27-29,39H,16,18-20H2,1-
    3H3,(H,36,40)/t27-,28+,29
    -/m0/s1;
    DDUYAVRQCCSESZ-NHKHRBQYSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O
    2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc(cc
    4)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1
    )NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(
    F)F)O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1
    )[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2
    ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4
    )C(F)(F)F; COc1ccc(cc1)[S](=O)(=O)N(CC(C
    )C)C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(
    C(=O)O3)c4cccc(c4)C(F)(F)F; O=C4OC(C(=O)
    NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2cc
    c(OC)cc2)CN4c3cccc(c3)C(F)(F)F    		 (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide;
    (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(trifluoromet hyl)phenyl]-1,3-oxazolidine-5-carboxamide
    17073
    D79
    CHEMBL4469155    		 1 C18 H16 N8 O InChI=1S/C18H16N8O/c1-10-
    8-11(2)25-18(20-10)22-14(
    23-25)6-5-12-9-15(27)26-1
    7(21-12)13-4-3-7-19-16(13
    )24-26/h3-4,7-9,27H,5-6H2
    ,1-2H3;
    RWHNPVAUZAQFAE-UHFFFAOYSA-N    		 Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc
    2n1; Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5
    cccnc5n4)O)C    		 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
    17074
    D7A
    CHEMBL2048917    		 1 C17 H20 N2 O5 S InChI=1S/C17H20N2O5S/c1-2
    3-15-8-3-12(11-16(15)24-2
    )9-10-19-17(20)13-4-6-14(
    7-5-13)25(18,21)22/h3-8,1
    1H,9-10H2,1-2H3,(H,19,20)
    (H2,18,21,22);
    ZVVZHSQXKXOTQG-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O
    )N; O=S(=O)(N)c2ccc(C(=O)NCCc1ccc(OC)c(O
    C)c1)cc2; COc1ccc(CCNC(=O)c2ccc(cc2)[S](
    N)(=O)=O)cc1OC    		 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
    17075
    D7B
    CHEMBL4218735    		 1 C26 H31 N3 O2 InChI=1S/C26H31N3O2/c1-18
    (31)29-24-9-8-21(19-10-12
    -27-13-11-19)14-25(24)28(
    16-26(29)20-6-7-20)15-22-
    4-2-3-5-23(22)17-30/h2-5,
    8-10,14,20,26-27,30H,6-7,
    11-13,15-17H2,1H3/t26-/m1
    /s1;
    ARWMKZDWGIOCEU-AREMUKBSSA-N    		 CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)
    C5=CCNCC5; CC(=O)N1c2ccc(cc2N(C[C@@H]1C3
    CC3)Cc4ccccc4CO)C5=CCNCC5; CC(=O)N1[CH](
    CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC
    5; CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc
    13)C4=CCNCC4)C5CC5    		 (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
    17076
    D7C
    CHEMBL4559232    		 1 C19 H19 N7 O InChI=1S/C19H19N7O/c1-11-
    8-12(2)26-18(20-11)22-16(
    23-26)9-17(27)25-13(3)10-
    24-15-7-5-4-6-14(15)21-19
    (24)25/h4-8,13H,9-10H2,1-
    3H3/t13-/m0/s1;
    FWIWLYXORKTJJN-ZDUSSCGKSA-N    		 Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4
    CC3C)C; C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn
    5c(C)cc(C)nc5n4; Cc1cc(n2c(n1)nc(n2)CC(=
    O)N3c4nc5ccccc5n4C[C@@H]3C)C; C[C@H]1Cn2
    c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4    		 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
    17077
    D7D
    CHEMBL3655081
    DB14973    		 2 C14 H21 N5 O2 S InChI=1S/C14H21N5O2S/c1-3
    -6-22(20,21)18-10-7-11(8-
    10)19(2)14-12-4-5-15-13(1
    2)16-9-17-14/h4-5,9-11,18
    H,3,6-8H2,1-2H3,(H,15,16,
    17)/t10-,11+;
    IUEWXNHSKRWHDY-PHIMTYICSA-N    		 CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn
    2; CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2nc
    nc3[nH]ccc23; CCC[S](=O)(=O)N[C@@H]1C[C@
    @H](C1)N(C)c2ncnc3[nH]ccc23; c31nccc1c(N
    (C2CC(NS(CCC)(=O)=O)C2)C)ncn3    		 N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
    17078
    D7E
    CHEMBL3605516
    ZINC000144404617    		 2 C18 H17 Cl F3 N3 O2 S InChI=1S/C18H17ClF3N3O2S/
    c1-3-25-16-10-12(18(20,21
    )22)4-9-15(16)23-17(25)11
    (2)24-28(26,27)14-7-5-13(
    19)6-8-14/h4-11,24H,3H2,1
    -2H3/t11-/m1/s1;
    GZEBDYPIIBQKLB-LLVKDONJSA-N    		 CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S]
    (=O)(=O)c3ccc(Cl)cc3; CCn1c2cc(ccc2nc1[C
    @@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F;
    CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3)
    Cl)C(F)(F)F; CCn1c(nc2ccc(cc12)C(F)(F)F)
    [CH](C)N[S](=O)(=O)c3ccc(Cl)cc3    		 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
    17079
    D7F    		 1 C23 H26 N2 O4 InChI=1S/C23H26N2O4/c1-5-
    25(6-2)11-12-28-16-7-9-19
    -15(13-16)14-18-21-17(23(
    26)24(18)3)8-10-20(27-4)2
    2(21)29-19/h7-10,13-14H,5
    -6,11-12H2,1-4H3;
    GATTUJGPZVMLAL-UHFFFAOYSA-N    		 CCN(CC)CCOc1ccc2c(c1)C=C3c4c(ccc(c4O2)OC
    )C(=O)N3C; CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C
    (=O)N(C)C(=Cc2c1)c34    		 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
    17080
    D7G
    CHEMBL475920
    ZINC000013981589    		 1 C25 H37 N3 O7 InChI=1S/C25H37N3O7/c1-17
    (2)15-21(28-25(32)35-14-1
    3-34-12-11-33-3)23(30)27-
    20(16-18-7-5-4-6-8-18)22(
    29)24(31)26-19-9-10-19/h4
    -8,17,19-21H,9-16H2,1-3H3
    ,(H,26,31)(H,27,30)(H,28,
    32)/t20-,21-/m0/s1;
    PMEQLUMDXFJNRY-SFTDATJTSA-N    		 O=C(C(=O)NC1CC1)C(NC(=O)C(NC(=O)OCCOCCOC
    )CC(C)C)Cc2ccccc2; CC(C)C[C@@H](C(=O)N[C
    @@H](Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OC
    COCCOC; COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O
    )N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2; COC
    COCCOC(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccc
    cc1)C(=O)C(=O)NC2CC2; CC(C)CC(C(=O)NC(Cc
    1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC    		 ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-METHOXY-3-OXAPENTYL ESTER;
    SNJ-1945
    17081
    D7H
    CHEMBL4213809    		 1 C26 H27 N5 O3 InChI=1S/C26H27N5O3/c1-16
    (33)31-22-9-8-18(21-11-28
    -26(25(27)34)29-12-21)10-
    23(22)30(14-24(31)17-6-7-
    17)13-19-4-2-3-5-20(19)15
    -32/h2-5,8-12,17,24,32H,6
    -7,13-15H2,1H3,(H2,27,34)
    /t24-/m1/s1;
    JVAKWUYUZCOCKR-XMMPIXPASA-N    		 CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)
    c5cnc(nc5)C(=O)N; CC(=O)N1[C@H](CN(Cc2cc
    ccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
    ; CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4cc
    ccc4CO)c5cnc(nc5)C(=O)N; CC(=O)N1[CH](CN
    (Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O
    )C5CC5    		 (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
    17082
    D7I
    CHEMBL5080660    		 2 C14 H20 O26 P6 InChI=1S/C14H20O26P6/c15-
    41(16,17)35-9-5-13(39-45(
    27,28)29)11(37-43(21,22)2
    3)3-7(9)33-1-2-34-8-4-12(
    38-44(24,25)26)14(40-46(3
    0,31)32)6-10(8)36-42(18,1
    9)20/h3-6H,1-2H2,(H2,15,1
    6,17)(H2,18,19,20)(H2,21,
    22,23)(H2,24,25,26)(H2,27
    ,28,29)(H2,30,31,32);
    SPZGMBGXCYAMCB-UHFFFAOYSA-N    		 O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(
    O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)(
    O)=O)cc2O[P](O)(O)=O; c1c(c(cc(c1OP(=O)(
    O)O)OP(=O)(O)O)OP(=O)(O)O)OCCOc2cc(c(cc2
    OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O    		 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate
    17083
    D7J    		 1 C26 H38 N4 O3 S InChI=1S/C26H38N4O3S/c1-1
    9(2)29-23(24(31)28-16-21-
    12-9-13-27-15-21)18-34-17
    -22(14-20-10-7-6-8-11-20)
    30-25(32)33-26(3,4)5/h6-1
    3,15,19,22-23,29H,14,16-1
    8H2,1-5H3,(H,28,31)(H,30,
    32)/t22-,23-/m0/s1;
    YPADWMLSYMTMAN-GOTSBHOMSA-N    		 CC(C)NC(CSCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C
    (=O)NCc2cccnc2; CC(C)N[CH](CSC[CH](Cc1cc
    ccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2; CC
    (C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(=
    O)NCc2cccnc2; CC(C)N[C@@H](CSC[C@H](Cc1c
    cccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2    		 tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    17084
    D7K
    ZINC000058661176    		 17 C20 H28 N4 O11 P3 S InChI=1S/C20H27N4O11P3S/c
    1-13-17(9-10-34-38(31,32)
    35-37(28,29)30)39-19(24(1
    3)12-15-11-22-14(2)23-18(
    15)21)20(25,36(26,27)33-3
    )16-7-5-4-6-8-16/h4-8,11,
    25H,9-10,12H2,1-3H3,(H5-,
    21,22,23,26,27,28,29,30,3
    1,32)/p+1/t20-/m0/s1;
    NEEQBMRCDKRNBV-FQEVSTJZSA-O    		 O=P(O)(OP(=O)(O)O)OCCc1sc([n+](c1C)Cc2cn
    c(nc2N)C)C(O)(c3ccccc3)P(=O)(OC)O; Cc1c(
    sc([n+]1Cc2cnc(nc2N)C)C(c3ccccc3)(O)P(=O
    )(O)OC)CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n
    +]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P@@]
    (=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O; CO[
    P](O)(=O)[C](O)(c1ccccc1)c2sc(CCO[P](O)(
    =O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N;
    CO[P@@](O)(=O)[C@@](O)(c1ccccc1)c2sc(CCO
    [P@](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(
    C)nc3N    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    17085
    D7L    		 1 C17 H13 N O4 InChI=1S/C17H13NO4/c1-18-
    12-8-9-7-10(19)3-5-13(9)2
    2-16-14(21-2)6-4-11(15(12
    )16)17(18)20/h3-8,19H,1-2
    H3;
    UBXAIPVYSJZJCU-UHFFFAOYSA-N    		 CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)O; CO
    c1ccc2C(=O)N(C)C3=Cc4cc(O)ccc4Oc1c23    		 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
    17086
    D7M    		 1 C21 H34 N4 O3 S InChI=1S/C21H34N4O3S/c1-2
    1(2,3)28-20(27)23-11-12-2
    9-15-18(25-17-8-4-5-9-17)
    19(26)24-14-16-7-6-10-22-
    13-16/h6-7,10,13,17-18,25
    H,4-5,8-9,11-12,14-15H2,1
    -3H3,(H,23,27)(H,24,26)/t
    18-/m0/s1;
    KBEZAWKDMPYHEN-SFHVURJKSA-N    		 CC(C)(C)OC(=O)NCCSC[C@@H](C(=O)NCc1cccnc
    1)NC2CCCC2; CC(C)(C)OC(=O)NCCSC[C@H](NC1
    CCCC1)C(=O)NCc2cccnc2; CC(C)(C)OC(=O)NCC
    SC[CH](NC1CCCC1)C(=O)NCc2cccnc2; CC(C)(C
    )OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC2CCCC2;
    C(NCc1cccnc1)(C(CSCCNC(OC(C)(C)C)=O)NC2C
    CCC2)=O    		 tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
    17087
    D7N
    CHEMBL3606021
    ZINC000068248918    		 2 C20 H24 F3 N3 O2 InChI=1S/C20H24F3N3O2/c21
    -13-9-12-11-26(19(28)17(1
    2)16(10-13)18(24)27)15-3-
    7-25(8-4-15)14-1-5-20(22,
    23)6-2-14/h9-10,14-15H,1-
    8,11H2,(H2,24,27);
    ARYVAQSYRLZVQD-UHFFFAOYSA-N    		 c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)(
    F)F)C(=O)N)F; NC(=O)c1cc(F)cc2CN(C3CCN(C
    C3)C4CCC(F)(F)CC4)C(=O)c12    		 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
    17088
    D7O    		 1 C16 H22 O5 InChI=1S/C16H22O5/c1-9-6-
    16(14(19)20-5)7-10(9)12(1
    7)11(8-16)13(18)21-15(2,3
    )4/h10-11H,1,6-8H2,2-5H3/
    t10-,11+,16+/m1/s1;
    ILHZGEBKECHEND-GDLVEWKHSA-N    		 CC(C)(C)OC(=O)[C@H]1C[C@]2(C[C@@H](C1=O)
    C(=C)C2)C(=O)OC; COC(=O)[C]12C[CH](C(=C)
    C1)C(=O)[CH](C2)C(=O)OC(C)(C)C; CC(C)(C)
    OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC; COC
    (=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C
    (=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
    17089
    D7P    		 4 C15 H25 N7 O4 InChI=1S/C15H25N7O4/c16-1
    1(9-10-5-2-1-3-6-10)14(24
    )20-12(13(17)23)7-4-8-19-
    15(18)21-22(25)26/h1-3,5-
    6,11-12,25-26H,4,7-9,16H2
    ,(H2,17,23)(H,20,24)(H3,1
    8,19,21)/t11-,12-/m1/s1;
    XHGCEQHFMHULSW-VXGBXAGGSA-N    		 N[CH](Cc1ccccc1)C(=O)N[CH](CCCNC(=N)NN(O
    )O)C(N)=O; N[C@H](Cc1ccccc1)C(=O)N[C@H](
    CCCNC(=N)NN(O)O)C(N)=O; O=C(N)C(NC(=O)C(
    N)Cc1ccccc1)CCCNC(=[N@H])NN(O)O; c1ccc(c
    c1)C[C@H](C(=O)N[C@H](CCCNC(=N)NN(O)O)C(
    =O)N)N; c1ccc(cc1)CC(C(=O)NC(CCCNC(=N)NN
    (O)O)C(=O)N)N    		 D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-D-ORNITHINAMIDE;
    D-PHENYLALANINE-D-NITROARGININE AMIDE
    17090
    D7Q    		 1 C21 H22 N2 O3 InChI=1S/C21H22N2O3/c1-14
    (24)23-19-9-5-4-8-18(19)2
    2(13-20(23)15-10-11-15)12
    -16-6-2-3-7-17(16)21(25)2
    6/h2-9,15,20H,10-13H2,1H3
    ,(H,25,26)/t20-/m1/s1;
    PPKDQAUERJXIAY-HXUWFJFHSA-N    		 CC(=O)N1[CH](CN(Cc2ccccc2C(O)=O)c3ccccc1
    3)C4CC4; CC(=O)N1[C@H](CN(Cc2ccccc2C(O)=
    O)c3ccccc13)C4CC4; CC(=O)N1c2ccccc2N(CC1
    C3CC3)Cc4ccccc4C(=O)O; CC(=O)N1c2ccccc2N
    (C[C@@H]1C3CC3)Cc4ccccc4C(=O)O    		 2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid
    17091
    D7R    		 1 C20 H16 F2 N4 O4 S InChI=1S/C20H16F2N4O4S/c1
    -11-5-16(26-10-24-25-19(2
    7)18(11)26)14-6-12(9-31(2
    ,28)29)8-23-20(14)30-17-4
    -3-13(21)7-15(17)22/h3-8,
    10H,9H2,1-2H3,(H,25,27);
    ZZEZLTPORDOZNW-UHFFFAOYSA-N    		 Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)
    cnc3Oc4ccc(F)cc4F; Cc1cc(n2c1C(=O)NN=C2)
    c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C    		 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
    17092
    D7S
    ZINC000095920575    		 2 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h9,17-19,22-2
    4H,5-8,10-16H2,1-4H3,(H,2
    9,30)/t17-,18+,19+,22-,23
    +,24+,26+,27-/m1/s1;
    SQTAVUCHOVVOFD-OBRBSRNPSA-N    		 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(
    CCC(=O)C4)C)C; O=C(O)C(C)CCCC(C)C4C3(CCC
    1C(=CCC2CC(=O)CCC12C)C3CC4)C; C[CH](CCC[
    CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O
    )CC[C]4(C)[CH]3CC[C]12C; C[C@H](CCC[C@H]
    (C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3
    C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C; C[C@H]
    (CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C
    @H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C    		 (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid;
    (25S)-delta7-dafachronic acid
    17093
    D7T
    CHEMBL4214299    		 1 C18 H20 N2 O InChI=1S/C18H20N2O/c1-14-
    6-5-7-16(12-14)13-19-10-1
    1-20(15(2)21)18-9-4-3-8-1
    7(18)19/h3-9,12H,10-11,13
    H2,1-2H3;
    GJDUNGUDLCUYKF-UHFFFAOYSA-N    		 CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13; Cc1c
    ccc(c1)CN2CCN(c3c2cccc3)C(=O)C    		 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
    17094
    D7U
    CHEMBL4543167    		 1 C21 H17 F2 N3 O4 S InChI=1S/C21H17F2N3O4S/c1
    -12-7-17(26-6-5-24-20(27)
    19(12)26)15-8-13(11-31(2,
    28)29)10-25-21(15)30-18-4
    -3-14(22)9-16(18)23/h3-10
    H,11H2,1-2H3,(H,24,27);
    IBSPXLZTKJQZHV-UHFFFAOYSA-N    		 Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4
    F)F)CS(=O)(=O)C; Cc1cc(n2C=CNC(=O)c12)c3
    cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F    		 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
    17095
    D7V
    CHEMBL101740
    DB14750
    ZINC000000001148    		 1 C19 H21 N O InChI=1S/C19H21NO/c1-20(2
    )13-7-11-17-16-9-4-3-8-15
    (16)14-21-19-12-6-5-10-18
    (17)19/h3-6,8-12H,7,13-14
    H2,1-2H3/b17-11-;
    ODQWQRRAPPTVAG-BOPFTXTBSA-N    		 CN(C)CCC=C1c2ccccc2COc3c1cccc3; O3c1cccc
    c1/C(c2c(cccc2)C3)=C\CCN(C)C; CN(C)CCC=C
    1c2ccccc2COc3ccccc13; CN(C)CC\C=C1\c2ccc
    cc2COc3ccccc13; CN(C)CC/C=C\1/c2ccccc2CO
    c3c1cccc3    		 (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
    17096
    D7W
    CHEMBL239800
    DB12931
    ZINC000000001436    		 1 C11 H11 Cl N4 O2 InChI=1S/C11H11ClN4O2/c1-
    16-6-9(17)14-10(16)15-11(
    18)13-8-4-2-3-7(12)5-8/h2
    -5H,6H2,1H3,(H2,13,14,15,
    17,18);
    DWPQODZAOSWNHB-UHFFFAOYSA-N    		 CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2; CN1CC(
    =O)N=C1NC(=O)Nc2cccc(c2)Cl    		 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea
    17097
    D7X
    CHEMBL4461662    		 1 C21 H19 N3 O4 S InChI=1S/C21H19N3O4S/c1-1
    4-12-18(24-11-10-22-21(25
    )20(14)24)17-13-15(23-29(
    2,26)27)8-9-19(17)28-16-6
    -4-3-5-7-16/h3-13,23H,1-2
    H3,(H,22,25);
    RZNRDMSSIKQWGN-UHFFFAOYSA-N    		 Cc1cc(n2c1C(=O)NC=C2)c3cc(ccc3Oc4ccccc4)
    NS(=O)(=O)C; Cc1cc(n2C=CNC(=O)c12)c3cc(N
    [S](C)(=O)=O)ccc3Oc4ccccc4    		 N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
    17098
    D7Y    		 1 C19 H32 N4 O3 S InChI=1S/C19H32N4O3S/c1-1
    4(2)23-16(17(24)22-12-15-
    7-6-8-20-11-15)13-27-10-9
    -21-18(25)26-19(3,4)5/h6-
    8,11,14,16,23H,9-10,12-13
    H2,1-5H3,(H,21,25)(H,22,2
    4)/t16-/m0/s1;
    QNDVTMOTJOSTAW-INIZCTEOSA-N    		 CC(C)NC(CSCCNC(=O)OC(C)(C)C)C(=O)NCc1ccc
    nc1; CC(C)(OC(=O)NCCSCC(C(=O)NCc1cccnc1)
    NC(C)C)C; CC(C)N[C@@H](CSCCNC(=O)OC(C)(C
    )C)C(=O)NCc1cccnc1; CC(C)N[CH](CSCCNC(=O
    )OC(C)(C)C)C(=O)NCc1cccnc1    		 tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
    17099
    D7Z    		 3 C6 H12 Cl2 N2 Pt InChI=1S/C6H12N2.2ClH.Pt/
    c7-5-3-1-2-4-6(5)8;;;/h5-
    8H,1-4H2;2*1H;/q-2;;;+4/p
    -2/t5-,6-;;;/m1.../s1;
    UUERTZXRKZEANK-SKSSAGQDSA-L    		 C1CC[C@@H]2[C@@H](C1)N[Pt](N2)(Cl)Cl; Cl
    [Pt]1(Cl)N[CH]2CCCC[CH]2N1; C1CCC2C(C1)N
    [Pt](N2)(Cl)Cl; Cl[Pt]1(Cl)N[C@@H]2CCCC[
    C@H]2N1    		 PtCl2(1(R),2(R)-DACH)
    17100
    D80
    ZINC000038813693    		 4 C14 H15 N3 O InChI=1S/C14H15N3O/c1-2-3
    -8-11-17-12-13(18-11)9-6-
    4-5-7-10(9)16-14(12)15/h4
    -7H,2-3,8H2,1H3,(H2,15,16
    );
    XGNXMXDDPAAWFU-UHFFFAOYSA-N    		 n2c1ccccc1c3oc(nc3c2N)CCCC; CCCCc1oc2c3c
    cccc3nc(N)c2n1; CCCCc1nc2c(o1)c3ccccc3nc
    2N    		 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
    17101
    D81    		 1 C29 H42 N4 O2 S InChI=1S/C29H42N4O2S/c1-2
    2(35-29(2,3)4)32-26(17-23
    -11-6-5-7-12-23)20-36-21-
    27(33-25-14-8-9-15-25)28(
    34)31-19-24-13-10-16-30-1
    8-24/h5-7,10-13,16,18,25-
    27,32-33H,1,8-9,14-15,17,
    19-21H2,2-4H3,(H,31,34)/t
    26-,27-/m0/s1;
    XSOXMZJIQQXOTI-SVBPBHIXSA-N    		 CC(C)(C)OC(=C)N[C@@H](Cc1ccccc1)CSC[C@@H
    ](C(=O)NCc2cccnc2)NC3CCCC3; CC(C)(C)OC(=
    C)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2
    )Cc3ccccc3; CC(C)(C)OC(=C)NC(Cc1ccccc1)C
    SCC(C(=O)NCc2cccnc2)NC3CCCC3; CC(C)(C)OC
    (=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cc
    cnc2)Cc3ccccc3; C(C(=O)NCc1cccnc1)(CSCC(
    Cc2ccccc2)N\C(=C)OC(C)(C)C)NC3CCCC3    		 S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide
    17102
    D82    		 6 C10 H17 N7 O3 InChI=1S/C10H17N7O3/c11-7
    -15-6-4(3-20-9(13)19)14-8
    (12)17-2-1-5(18)10(6,17)1
    6-7/h4-6,18H,1-3H2,(H2,12
    ,14)(H2,13,19)(H3,11,15,1
    6)/t4-,5-,6-,10+/m0/s1;
    NILHUXIFTLLDPJ-AVGUDYQDSA-N    		 C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N;
    NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13;
    [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C
    @]2(N1)[C@H](CC3)O)COC(=O)N; NC(=O)OC[CH
    ]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13; N
    C(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23N
    C(=N)N[C@@H]13    		 beta-Saxitoxinol;
    [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
    17103
    D83
    CHEMBL1765480
    ZINC000071316227    		 0 C22 H19 N5 InChI=1S/C22H19N5/c23-21(
    24)16-7-3-14(4-8-16)13-1-
    5-15(6-2-13)19-11-17-9-10
    -18(22(25)26)12-20(17)27-
    19/h1-12,27H,(H3,23,24)(H
    3,25,26);
    UCQUHTKKHKLNML-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2)C(=N)N)c3cc4ccc(cc4[n
    H]3)C(=N)N; [H]/N=C(/c1ccc(cc1)c2ccc(cc2
    )c3cc4ccc(cc4[nH]3)/C(=N\[H])/N)\N; [N@H
    ]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=
    [N@H])N)cc4; NC(=N)c1ccc(cc1)c2ccc(cc2)c
    3[nH]c4cc(ccc4c3)C(N)=N    		 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide
    17104
    D84    		 6 C31 H26 F2 N4 O4 InChI=1S/C31H26F2N4O4/c32
    -31(33)41-27-8-2-1-5-22(2
    7)18-37-26-15-20(21-11-13
    -29(38)34-17-21)10-12-25(
    26)35-28(37)19-40-24-7-3-
    6-23(16-24)36-14-4-9-30(3
    6)39/h1-3,5-8,10-13,15-17
    ,31H,4,9,14,18-19H2,(H,34
    ,38);
    DNTKSNFCNRDJAC-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2c3cc(ccc3nc2COc4cccc(c4)N5
    CCCC5=O)C6=CNC(=O)C=C6)OC(F)F; c1(cc(ccc
    1)N2CCCC2=O)OCc5n(c4cc(C3=CNC(=O)C=C3)cc
    c4n5)Cc6c(cccc6)OC(F)F; FC(F)Oc1ccccc1Cn
    2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=
    CNC(=O)C=C6    		 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one
    17105
    D85    		 1 C18 H15 Cl2 N3 O4 S2 InChI=1S/C18H15Cl2N3O4S2/
    c19-12-3-1-11(2-4-12)16-1
    7(20)28-18(22-16)23(10-9-
    15(24)25)13-5-7-14(8-6-13
    )29(21,26)27/h1-8H,9-10H2
    ,(H,24,25)(H2,21,26,27);
    CCRRLYHDIDPHEH-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl
    )c(n2)c3ccc(Cl)cc3; c1cc(ccc1c2c(sc(n2)N
    (CCC(=O)O)c3ccc(cc3)S(=O)(=O)N)Cl)Cl    		 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid
    17106
    D86    		 4 C6 H14 N3 InChI=1S/C6H13N3/c7-6(8)9
    -4-2-1-3-5-9/h1-5H2,(H3,7
    ,8)/p+1;
    QUUYRYYUKNNNNS-UHFFFAOYSA-O    		 NC(=[NH2+])N1CCCCC1; C1CCN(CC1)C(=[NH2+]
    )N    		 [azanyl(piperidin-1-yl)methylidene]azanium
    17107
    D87
    CHEMBL2419475
    ZINC000096283071    		 1 C15 H16 N2 O InChI=1S/C15H16N2O/c1-2-3
    -6-10-9-12-11-7-4-5-8-13(
    11)17-15(16)14(12)18-10/h
    4-5,7-9H,2-3,6H2,1H3,(H2,
    16,17);
    TVEPYAGOSGVFCI-UHFFFAOYSA-N    		 CCCCc1oc2c(N)nc3ccccc3c2c1; CCCCc1cc2c3c
    cccc3nc(c2o1)N; n3c1ccccc1c2c(oc(c2)CCCC
    )c3N    		 2-butylfuro[2,3-c]quinolin-4-amine
    17108
    D88
    ZINC000098208784    		 0 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c1
    -32-6-8-33(9-7-32)5-4-10-
    36-23-14-21-19(13-22(23)3
    4-2)26(17(15-29)16-30-21)
    31-18-11-20(27)25(28)24(1
    2-18)35-3/h11-14,16H,4-10
    H2,1-3H3,(H,30,31);
    PQVSLWANEOVWPO-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)
    Nc4cc(c(c(c4)Cl)Cl)OC; Clc1cc(cc(OC)c1Cl
    )Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc
    34; COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c
    (OC)cc23)C#N)cc(Cl)c1Cl    		 4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
    17109
    D89    		 1 C22 H19 F2 N3 O4 S InChI=1S/C22H19F2N3O4S/c1
    -3-32(29,30)12-14-9-16(18
    -8-13(2)20-21(28)25-6-7-2
    7(18)20)22(26-11-14)31-19
    -5-4-15(23)10-17(19)24/h4
    -6,8-11H,3,7,12H2,1-2H3;
    HEFLLXAQDOXBPR-UHFFFAOYSA-N    		 CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c
    3cc(C)c4n3CC=NC4=O; CCS(=O)(=O)Cc1cc(c(n
    c1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C    		 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one
    17110
    D8A
    ZINC000078931344    		 1 C11 H21 N O2 InChI=1S/C11H21NO2/c12-10
    -8(6-9(13)11(10)14)7-4-2-
    1-3-5-7/h7-11,13-14H,1-6,
    12H2/t8-,9-,10-,11-/m1/s1;
    CZPCDIVNIKVJDW-GWOFURMSSA-N    		 C1CCC(CC1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)
    O; N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C2CCCC
    C2; N[CH]1[CH](O)[CH](O)C[CH]1C2CCCCC2;
    C1CCC(CC1)C2CC(C(C2N)O)O; C2C(C1C(C(C(C1
    )O)O)N)CCCC2    		 (1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol
    17111
    D8B
    CHEMBL332397
    ZINC000013487233    		 1 C15 H13 N O InChI=1S/C15H13NO/c1-12-5
    -3-7-14(16-12)10-9-13-6-4
    -8-15(11-13)17-2/h3-8,11H
    ,1-2H3;
    STDHINPODVHROK-UHFFFAOYSA-N    		 COc1cccc(c1)C#Cc2cccc(C)n2; Cc1cccc(n1)C
    #Cc2cccc(c2)OC    		 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
    17112
    D8C
    CHEMBL4546647    		 2 C26 H29 Cl N4 O5 S InChI=1S/C26H29ClN4O5S/c1
    -16-23(30-12-10-29(2)11-1
    3-30)7-5-19-18-8-9-31(15-
    20(18)26(33)36-24(16)19)2
    5(32)17-4-6-22(21(27)14-1
    7)28-37(3,34)35/h4-7,14,2
    8H,8-13,15H2,1-3H3;
    DHJUEJALVPLBJH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(
    N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C; Cc1c(
    ccc2c1OC(=O)C3=C2CCN(C3)C(=O)c4ccc(c(c4)
    Cl)NS(=O)(=O)C)N5CCN(CC5)C    		 N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
    17113
    D8D
    ZINC000078931370    		 1 C14 H24 N2 O3 InChI=1S/C14H24N2O3/c1-15
    -13(17)12(10-6-3-2-4-7-10
    )16-9-5-8-11(16)14(18)19/
    h10-12H,2-9H2,1H3,(H,15,1
    7)(H,18,19)/t11-,12+/m0/s
    1;
    OCMCWMIWKWLBKH-NWDGAFQWSA-N    		 CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(=O)O
    ; CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O)
    =O; CNC(=O)[CH](C1CCCCC1)N2CCC[CH]2C(O)=
    O; CNC(=O)C(C1CCCCC1)N2CCCC2C(=O)O; C1C(
    CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC    		 1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline
    17114
    D8E    		 1 C26 H34 F N5 O6 InChI=1S/C26H34FN5O6/c1-1
    6-13-22(31-38-16)26(37)29
    -20-5-3-4-12-32(2)23(34)1
    1-10-19(15-33)28-25(36)21
    (30-24(20)35)14-17-6-8-18
    (27)9-7-17/h6-9,13,19-21,
    33H,3-5,10-12,14-15H2,1-2
    H3,(H,28,36)(H,29,37)(H,3
    0,35)/t19-,20-,21-/m0/s1;
    NMKVYCKPYPCEGS-ACRUOGEOSA-N    		 Cc1cc(no1)C(=O)NC2CCCCN(C(=O)CCC(NC(=O)C
    (NC2=O)Cc3ccc(cc3)F)CO)C; CN1CCCC[C@H](N
    C(=O)c2cc(C)on2)C(=O)N[C@@H](Cc3ccc(F)cc
    3)C(=O)N[C@H](CO)CCC1=O; CN1CCCC[CH](NC(
    =O)c2cc(C)on2)C(=O)N[CH](Cc3ccc(F)cc3)C(
    =O)N[CH](CO)CCC1=O; Cc1cc(no1)C(=O)N[C@H
    ]2CCCCN(C(=O)CC[C@H](NC(=O)[C@@H](NC2=O)
    Cc3ccc(cc3)F)CO)C    		 ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide;
    LIPID FRAGMENT
    17115
    D8F
    CHEMBL3272668
    ZINC000002516161    		 24 C12 H15 N O4 InChI=1S/C12H15NO4/c1-2-3
    -4-5-12(14)17-11-8-6-10(7
    -9-11)13(15)16/h6-9H,2-5H
    2,1H3;
    OLRXUEYZKCCEKK-UHFFFAOYSA-N    		 CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]; CCCCC
    C(=O)Oc1ccc(cc1)[N+]([O-])=O    		 (4-nitrophenyl) hexanoate
    17116
    D8G
    CHEMBL1084625
    DB07628
    ZINC000001350599    		 4 C17 H14 F N3 O S InChI=1S/C17H14FN3OS/c1-1
    0-7-14-16(23-10)12-8-19-2
    1(17(22)15(12)20(14)2)9-1
    1-5-3-4-6-13(11)18/h3-8H,
    9H2,1-2H3;
    IEWYEWDDQWYJLU-UHFFFAOYSA-N    		 Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C;
    Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
    ; Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4cccc
    c4F    		 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
    17117
    D8H
    CHEMBL3819582
    ZINC000584905524    		 1 C17 H24 N4 O InChI=1S/C17H24N4O/c1-13-
    8-15(21-17(18)9-13)5-4-14
    -10-16(12-19-11-14)20-6-3
    -7-22-2/h8-12,20H,3-7H2,1
    -2H3,(H2,18,21);
    DFYOVMPZILDHIP-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)NCCCOC; COCCCN
    c1cncc(CCc2cc(C)cc(N)n2)c1    		 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
    17118
    D8I
    ZINC000083374113    		 1 C10 H15 N O4 S InChI=1S/C10H15NO4S/c1-15
    -10-4-2-3-9(7-10)8-11-5-6
    -16(12,13)14/h2-4,7,11H,5
    -6,8H2,1H3,(H,12,13,14);
    VKBJFTQAAOJIEB-UHFFFAOYSA-N    		 COc1cccc(c1)CNCCS(=O)(=O)O; COc1cccc(CNC
    C[S](O)(=O)=O)c1; O=S(=O)(O)CCNCc1cc(OC)
    ccc1    		 2-[(3-methoxybenzyl)amino]ethanesulfonic acid
    17119
    D8J
    ZINC000078931563    		 2 C12 H15 F N2 O3 InChI=1S/C12H15FN2O3/c13-
    8-3-1-7(2-4-8)12(17)15-5-
    10-11(16)9(14)6-18-10/h1-
    4,9-11,16H,5-6,14H2,(H,15
    ,17)/t9-,10-,11+/m1/s1;
    FDPRGBDPIJLPIW-MXWKQRLJSA-N    		 N[CH]1CO[CH](CNC(=O)c2ccc(F)cc2)[CH]1O;
    N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]
    1O; c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2; c1c
    c(ccc1C(=O)NC[C@@H]2[C@H]([C@@H](CO2)N)O
    )F; c1cc(ccc1C(=O)NCC2C(C(CO2)N)O)F    		 2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
    17120
    D8K    		 1 C27 H33 F N6 O7 InChI=1S/C27H33FN6O7/c1-1
    5-11-20(33-41-15)25(38)32
    -21-13-29-27(40)22-3-2-10
    -34(22)23(36)9-8-18(14-35
    )30-24(37)19(31-26(21)39)
    12-16-4-6-17(28)7-5-16/h4
    -7,11,18-19,21-22,35H,2-3
    ,8-10,12-14H2,1H3,(H,29,4
    0)(H,30,37)(H,31,39)(H,32
    ,38)/t18-,19-,21-,22+/m0/
    s1;
    XGIISLQJIYRWPH-BLKABHOGSA-N    		 Cc1onc(c1)C(=O)N[CH]2CNC(=O)[CH]3CCCN3C(
    =O)CC[CH](CO)NC(=O)[CH](Cc4ccc(F)cc4)NC2
    =O; Cc1onc(c1)C(=O)N[C@H]2CNC(=O)[C@H]3C
    CCN3C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc4ccc(
    F)cc4)NC2=O; Cc1cc(no1)C(=O)N[C@H]2CNC(=
    O)[C@H]3CCCN3C(=O)CC[C@H](NC(=O)[C@@H](N
    C2=O)Cc4ccc(cc4)F)CO; Cc1cc(no1)C(=O)NC2
    CNC(=O)C3CCCN3C(=O)CCC(NC(=O)C(NC2=O)Cc4
    ccc(cc4)F)CO    		 ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide
    17121
    D8L    		 1 C12 H13 N O2 S InChI=1S/C12H13NO2S/c1-16
    -11(12(14)15)6-8-7-13-10-
    5-3-2-4-9(8)10/h2-5,7,11,
    13H,6H2,1H3,(H,14,15)/t11
    -/m1/s1;
    ZGMAESWNIVTLJE-LLVKDONJSA-N    		 CS[CH](Cc1c[nH]c2ccccc12)C(O)=O; CS[C@H]
    (Cc1c[nH]c2c1cccc2)C(=O)O; CS[C@H](Cc1c[
    nH]c2ccccc12)C(O)=O; CSC(Cc1c[nH]c2c1ccc
    c2)C(=O)O    		 (2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid
    17122
    D8M
    ZINC000225394883    		 1 C13 H19 N3 O4 InChI=1S/C13H19N3O4/c14-6
    -10-13(19)12(18)9(20-10)5
    -11(17)16-7-8-3-1-2-4-15-
    8/h1-4,9-10,12-13,18-19H,
    5-7,14H2,(H,16,17)/t9-,10
    +,12-,13+/m0/s1;
    BIGFPMOCLWRIMB-JULQROHOSA-N    		 NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH
    ]1O; NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C
    @H](O)[C@@H]1O; c1ccnc(c1)CNC(=O)CC2C(C(
    C(O2)CN)O)O; c1ccnc(c1)CNC(=O)C[C@H]2[C@
    @H]([C@@H]([C@H](O2)CN)O)O; OC2C(CC(=O)N
    Cc1ccccn1)OC(C2O)CN    		 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
    17123
    D8N    		 0 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c1-8(
    14)13-10-4-2-9(3-5-10)11-
    6-7-12-15-11/h2-5,7,11H,6
    H2,1H3,(H,13,14)/t11-/m1/
    s1;
    NXJZQAOQHFVDJW-LLVKDONJSA-N    		 CC(=O)Nc1ccc(cc1)[CH]2CC=NO2; CC(=O)Nc1c
    cc(cc1)C2CC=NO2; CC(=O)Nc1ccc(cc1)[C@H]2
    CC=NO2    		 ~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
    17124
    D8P
    ZINC000225395158    		 1 C12 H19 N3 O InChI=1S/C12H19N3O/c1-9-3
    -4-10-7-13-6-5-11(8-16)15
    (2)12(10)14-9/h3-4,11,13,
    16H,5-8H2,1-2H3/t11-/m0/s
    1;
    SQWOYWAMWYZLDY-NSHDSACASA-N    		 CN1[CH](CO)CCNCc2ccc(C)nc12; CN1[C@H](CO
    )CCNCc2ccc(C)nc12; Cc1ccc2c(n1)N(C(CCNC2
    )CO)C; c21CNCCC(N(c1nc(cc2)C)C)CO; Cc1cc
    c2c(n1)N([C@@H](CCNC2)CO)C    		 [(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
    17125
    D8Q    		 2 C9 H13 N3 O2 InChI=1S/C9H13N3O2/c1-12-
    6-7(2-3-8(12)13)9(14)11-5
    -4-10/h2-3,6H,4-5,10H2,1H
    3,(H,11,14);
    MBASUXNNJWJUFS-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCCN ~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    17126
    D8R    		 0 C9 H18 N2 O4 InChI=1S/C9H18N2O4/c1-6(1
    2)8(13)11-5-3-2-4-7(10)9(
    14)15/h6-7,12H,2-5,10H2,1
    H3,(H,11,13)(H,14,15)/t6-
    ,7+/m1/s1;
    TVFTZQHBUQYHFH-RQJHMYQMSA-N    		 C[CH](O)C(=O)NCCCC[CH](N)C(O)=O; C[C@@H]
    (O)C(=O)NCCCC[C@H](N)C(O)=O; CC(C(=O)NCC
    CCC(C(=O)O)N)O; C[C@H](C(=O)NCCCC[C@@H](
    C(=O)O)N)O    		 (2~{S})-2-azanyl-6-[[(2~{R})-2-oxidanylpropanoyl]amino]hexanoic acid
    17127
    D8S
    ZINC000000068795    		 1 C13 H8 O2 S InChI=1S/C13H8O2S/c14-13(
    15)11-7-9-6-5-8-3-1-2-4-1
    0(8)12(9)16-11/h1-7H,(H,1
    4,15);
    KRSFUJUZIQCOHU-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc3c2sc(c3)C(=O)O; OC(=O)c1s
    c2c(ccc3ccccc23)c1    		 benzo[g][1]benzothiole-2-carboxylic acid
    17128
    D8T
    ZINC000000895294    		 4 C5 H10 O6 InChI=1S/C5H10O6/c6-1-2(7
    )3(8)4(9)5(10)11/h2-4,6-9
    H,1H2,(H,10,11)/t2-,3-,4+
    /m1/s1;
    QXKAIJAYHKCRRA-JJYYJPOSSA-N    		 C(C(C(C(C(=O)O)O)O)O)O; OC[C@@H](O)[C@@H
    ](O)[C@H](O)C(O)=O; C([C@H]([C@H]([C@@H]
    (C(=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH](O)
    C(O)=O; O=C(O)C(O)C(O)C(O)CO    		 D-arabinonic acid
    17129
    D8U    		 5 D InChI=1S/p+1/i/hD;
    GPRLSGONYQIRFK-DYCDLGHISA-N    		 [2H+] deuterium(1+)
    17130
    D8V
    ZINC000225471406    		 2 C13 H19 N3 O S InChI=1S/C13H19N3OS/c1-3-
    8-16(2)9-12-15-11(10-18-1
    2)13(17)4-6-14-7-5-13/h1,
    10,14,17H,4-9H2,2H3;
    NZKQXJFLCYAWDP-UHFFFAOYSA-N    		 CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O; C(N(C)CC#
    C)c2nc(C1(CCNCC1)O)cs2; CN(CC#C)Cc1scc(n
    1)C2(O)CCNCC2    		 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol
    17131
    D8W
    CHEMBL73962
    DB07050
    ZINC000004194731    		 9 C8 H8 N4 O4 S3 InChI=1S/C8H8N4O4S3/c9-18
    (13,14)8-11-10-7(17-8)12-
    19(15,16)6-4-2-1-3-5-6/h1
    -5H,(H,10,12)(H2,9,13,14);
    PWDGTQXZLNDOKS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn
    1; O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N
    ; c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)
    N    		 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
    17132
    D8X
    ZINC000098208785    		 2 C8 H17 O8 P InChI=1S/C8H17O8P/c1-5(2)
    3-6(9)8(11,12)7(10)4-16-1
    7(13,14)15/h5,7,10-12H,3-
    4H2,1-2H3,(H2,13,14,15)/t
    7-/m0/s1;
    JMUSONIELWHGQU-ZETCQYMHSA-N    		 CC(C)CC(=O)C(C(COP(=O)(O)O)O)(O)O; CC(C)
    CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O; O=P(O
    CC(O)C(O)(O)C(=O)CC(C)C)(O)O; CC(C)CC(=O
    )C(O)(O)[C@@H](O)CO[P](O)(O)=O; CC(C)CC(
    =O)C([C@H](COP(=O)(O)O)O)(O)O    		 (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate
    17133
    D8Y
    CHEMBL575232    		 2 C13 H13 Cl N2 InChI=1S/C13H13ClN2/c14-1
    2-5-1-3-10(9-12)6-7-11-4-
    2-8-16-13(11)15/h1-5,8-9H
    ,6-7H2,(H2,15,16);
    XJCJGDOLNLEZIY-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CCc2cccnc2N; Nc1ncccc1CCc2
    cccc(Cl)c2    		 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
    17134
    D8Z
    CHEMBL566534
    DB06697
    ZINC000014263142    		 1 C16 H26 O5 InChI=1S/C16H26O5/c1-9-5-
    6-12-10(2)13(17-4)18-14-1
    6(12)11(9)7-8-15(3,19-14)
    20-21-16/h9-14H,5-8H2,1-4
    H3/t9-,10-,11+,12+,13+,14
    -,15-,16-/m1/s1;
    SXYIRMFQILZOAM-HVNFFKDJSA-N    		 CO[CH]1O[CH]2O[C]3(C)CC[CH]4[CH](C)CC[CH
    ]([CH]1C)[C]24OO3; C[C@@H]1CC[C@H]2[C@H]
    ([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO
    4)C)OC)C; CC1CCC2C(C(OC3C24C1CCC(O3)(OO4
    )C)OC)C; CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@
    H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3    		 Artemether
    17135
    D90
    CHEMBL1761615
    ZINC000071329918    		 1 C23 H20 Cl N5 O2 S InChI=1S/C23H20ClN5O2S/c1
    -29-9-8-18-20(12-29)32-23
    (28-18)22(31)27-17-5-3-2-
    4-16(17)26-21(30)19-11-13
    -10-14(24)6-7-15(13)25-19
    /h2-7,10-11,25H,8-9,12H2,
    1H3,(H,26,30)(H,27,31);
    HLZHKMHNSZRIOD-UHFFFAOYSA-N    		 CN1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5
    cc(ccc5[nH]4)Cl)C1; Clc1cc2cc(nc2cc1)C(=
    O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C; CN1
    CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c
    5ccc(Cl)cc5c4; C[N@@]1CCc2c(sc(n2)C(=O)N
    c3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1    		 N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
    17136
    D91
    DB04673
    ZINC000039691358    		 1 C26 H27 Cl N6 O3 S InChI=1S/C26H27ClN6O3S/c1
    -17(2)11-22-16-32(37(35,3
    6)24-13-19-12-21(27)3-4-2
    3(19)31-24)9-10-33(22)26(
    34)25-29-14-20(15-30-25)1
    8-5-7-28-8-6-18/h3-8,12-1
    5,17,22,31H,9-11,16H2,1-2
    H3/t22-/m1/s1;
    JUUFKVAFKAKWRV-JOCHJYFZSA-N    		 CC(C)CC1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)S
    (=O)(=O)c4cc5cc(ccc5[nH]4)Cl; CC(C)C[CH]
    1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(
    =O)c4[nH]c5ccc(Cl)cc5c4; O=S(=O)(c2cc1cc
    (Cl)ccc1n2)N5CCN(C(=O)c4ncc(c3ccncc3)cn4
    )C(CC(C)C)C5; CC(C)C[C@@H]1C[N@](CCN1C(=
    O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(cc
    c5[nH]4)Cl; CC(C)C[C@@H]1CN(CCN1C(=O)c2n
    cc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(C
    l)cc5c4    		 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE;
    4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
    17137
    D92
    CHEMBL245678
    DB07629
    ZINC000016051975    		 1 C23 H26 Cl N5 O2 S InChI=1S/C23H26ClN5O2S/c1
    -29-9-8-18-20(12-29)32-23
    (28-18)22(31)27-17-5-3-2-
    4-16(17)26-21(30)19-11-13
    -10-14(24)6-7-15(13)25-19
    /h6-7,10-11,16-17,25H,2-5
    ,8-9,12H2,1H3,(H,26,30)(H
    ,27,31)/t16-,17+/m0/s1;
    ARPFWVKYXJZULB-DLBZAZTESA-N    		 CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5
    cc(ccc5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O
    )N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5
    c4; Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O
    )c3nc4c(s3)CN(CC4)C; C[N@@]1CCc2c(sc(n2)
    C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4cc5cc(cc
    c5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O)N[C@
    @H]3CCCC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c
    4    		 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
    (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
    17138
    D93
    CHEMBL391805
    DB07630
    ZINC000016051976    		 1 C23 H26 Cl N5 O2 S InChI=1S/C23H26ClN5O2S/c1
    -29-9-8-18-20(12-29)32-23
    (28-18)22(31)27-17-5-3-2-
    4-16(17)26-21(30)19-11-13
    -10-14(24)6-7-15(13)25-19
    /h6-7,10-11,16-17,25H,2-5
    ,8-9,12H2,1H3,(H,26,30)(H
    ,27,31)/t16-,17-/m1/s1;
    ARPFWVKYXJZULB-IAGOWNOFSA-N    		 CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5
    cc(ccc5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O
    )N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5
    c4; Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O
    )c3nc4c(s3)CN(CC4)C; CN1CCc2nc(sc2C1)C(=
    O)N[C@@H]3CCCC[C@H]3NC(=O)c4[nH]c5ccc(Cl
    )cc5c4; C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3
    CCCC[C@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1    		 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
    TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
    17139
    D94
    CHEMBL249295    		 1 C30 H31 N7 InChI=1S/C30H31N7/c1-35-1
    3-15-36(16-14-35)24-17-23
    (18-24)30-34-27(28-29(31)
    32-11-12-37(28)30)22-8-7-
    21-9-10-25(33-26(21)19-22
    )20-5-3-2-4-6-20/h2-12,19
    ,23-24H,13-18H2,1H3,(H2,3
    1,32)/t23-,24+;
    PDJARQSWGDDFHH-PSWAGMNNSA-N    		 CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5cc
    c(nc5c4)c6ccccc6)c7n3ccnc7N; CN1CCN(CC1)
    [CH]2C[CH](C2)c3nc(c4ccc5ccc(nc5c4)c6ccc
    cc6)c7n3ccnc7N; CN1CCN(CC1)C2CC(C2)c3nc(
    c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7; n2c
    1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C
    7CC(N6CCN(CC6)C)C7    		 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
    17140
    D95
    CHEMBL361497
    DB09274
    ZINC000014096305    		 2 C19 H28 O8 InChI=1S/C19H28O8/c1-10-4
    -5-13-11(2)16(23-15(22)7-
    6-14(20)21)24-17-19(13)12
    (10)8-9-18(3,25-17)26-27-
    19/h10-13,16-17H,4-9H2,1-
    3H3,(H,20,21)/t10-,11-,12
    +,13+,16-,17-,18-,19-/m1/
    s1;
    FIHJKUPKCHIPAT-AHIGJZGOSA-N    		 C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@
    ]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O
    )C; C[CH]1CC[CH]2[CH](C)[CH](O[CH]3O[C]4
    (C)CC[CH]1[C]23OO4)OC(=O)CCC(O)=O; CC1CC
    C2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O
    )O)C; C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[
    C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)OC(=
    O)CCC(O)=O    		 Artesunate
    17141
    D96    		 9 C19 H19 N5 O6 InChI=1S/C19H19N5O6/c20-1
    9-23-15-14(17(28)24-19)11
    (8-21-15)7-9-1-3-10(4-2-9
    )16(27)22-12(18(29)30)5-6
    -13(25)26/h1-4,8,12H,5-7H
    2,(H,22,27)(H,25,26)(H,29
    ,30)(H4,20,21,23,24,28)/t
    12-/m1/s1;
    VDHBMZRBPMTLGE-GFCCVEGCSA-N    		 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[CH](CCC(
    O)=O)C(O)=O)c2C(=O)N1; N=2c1ncc(c1C(NC=2
    N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O;
    c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O
    )NC(CCC(=O)O)C(=O)O; NC1=Nc2[nH]cc(Cc3cc
    c(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O
    )N1; c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)
    C(=O)N[C@H](CCC(=O)O)C(=O)O    		 N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid
    17142
    D97
    ZINC000012483987    		 2 C20 H25 N3 O4 InChI=1S/C20H25N3O4/c24-1
    9-17(22-11-13-9-14-3-1-2-
    4-15(14)21-10-13)16-12-26
    -20(27-16)18(19)23-5-7-25
    -8-6-23/h1-4,9-10,16-20,2
    2,24H,5-8,11-12H2/t16-,17
    -,18-,19+,20-/m1/s1;
    BOMGHVJKULNWEW-LTFPLMDUSA-N    		 c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H]
    (O4)[C@@H]([C@H]3O)N5CCOCC5; O[CH]1[CH](
    NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5C
    COCC5; c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(
    C3O)N5CCOCC5; O[C@H]1[C@H](NCc2cnc3ccccc
    3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5; O5
    CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)
    CC5    		 (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17143
    D98
    ZINC000095920751    		 0 C21 H18 N6 O InChI=1S/C21H18N6O/c22-19
    (23)13-6-8-16-17(9-13)27-
    21(26-16)12-3-1-11(2-4-12
    )15-7-5-14(20(24)25)10-18
    (15)28/h1-10,28H,(H3,22,2
    3)(H3,24,25)(H,26,27);
    VYJOWVQQJBILOA-UHFFFAOYSA-N    		 NC(=N)c1ccc(c(O)c1)c2ccc(cc2)c3[nH]c4ccc
    (cc4n3)C(N)=N; c1cc(ccc1c2ccc(cc2O)C(=N)
    N)c3[nH]c4ccc(cc4n3)C(=N)N; n2c1cc(ccc1n
    c2c4ccc(c3ccc(C(=[N@H])N)cc3O)cc4)C(=[N@
    H])N; [H]/N=C(/c1ccc2c(c1)nc([nH]2)c3ccc
    (cc3)c4ccc(cc4O)/C(=N/[H])/N)\N    		 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
    17144
    D99
    ZINC000066079324    		 1 C28 H34 Cl2 N2 O5 InChI=1S/C28H34Cl2N2O5/c1
    -28(2,3)17-32(25(34)13-12
    -24(33)31-14-6-7-18(16-31
    )27(36)37)23-11-10-19(29)
    15-21(23)26(35)20-8-4-5-9
    -22(20)30/h4-5,8-11,15,18
    ,26,35H,6-7,12-14,16-17H2
    ,1-3H3,(H,36,37)/t18-,26-
    /m1/s1;
    SGSZXPGOMQXFLD-WXTAPIANSA-N    		 CC(C)(C)CN(c1ccc(cc1C(c2ccccc2Cl)O)Cl)C(
    =O)CCC(=O)N3CCCC(C3)C(=O)O; CC(C)(C)CN(C
    (=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl
    )cc2[C@H](O)c3ccccc3Cl; CC(C)(C)CN(c1ccc
    (cc1[C@@H](c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N
    3CCC[C@H](C3)C(=O)O; CC(C)(C)CN(C(=O)CCC
    (=O)N1CCC[CH](C1)C(O)=O)c2ccc(Cl)cc2[CH]
    (O)c3ccccc3Cl; O=C(N1CCCC(C(=O)O)C1)CCC(
    =O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C)
    C    		 (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
    17145
    D9A
    ZINC000098208786    		 1 C28 H33 Cl N2 O9 InChI=1S/C28H33ClN2O9/c1-
    28(2,3)14-31-19-10-9-15(2
    9)11-17(19)24(16-7-6-8-20
    (38-4)25(16)39-5)40-21(26
    (31)35)13-22(32)30-18(27(
    36)37)12-23(33)34/h6-11,1
    8,21,24H,12-14H2,1-5H3,(H
    ,30,32)(H,33,34)(H,36,37)
    /t18-,21+,24+/m0/s1;
    RKWDCULOIHHIST-SNYIIPAISA-N    		 COc1cccc([CH]2O[CH](CC(=O)N[CH](CC(O)=O)
    C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)c1
    OC; CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1
    =O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc(c
    3OC)OC)Cl; O=C(O)C(NC(=O)CC2OC(c1c(ccc(C
    l)c1)N(C2=O)CC(C)(C)C)c3cccc(OC)c3OC)CC(
    =O)O; COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H
    ](CC(O)=O)C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(
    Cl)cc23)c1OC; CC(C)(C)CN1c2ccc(cc2C(OC(C
    1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc(c3OC)
    OC)Cl    		 N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
    17146
    D9B    		 1 C18 H20 N4 O4 InChI=1S/C18H20N4O4/c1-20
    (2)8-9-22-14-10-13(5-6-15
    (14)26-18(22)25)19-17(24)
    12-4-7-16(23)21(3)11-12/h
    4-7,10-11H,8-9H2,1-3H3,(H
    ,19,24);
    RMQWPQCQFPMELT-UHFFFAOYSA-N    		 CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O)
    C=C3)cc12; CN1C=C(C=CC1=O)C(=O)Nc2ccc3c(
    c2)N(C(=O)O3)CCN(C)C    		 ~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    17147
    D9C    		 1 C20 H19 N O5 InChI=1S/C20H19NO5/c1-5-2
    5-19-15(24-4)8-6-11-10-13
    -16-12(20(22)21(13)2)7-9-
    14(23-3)18(16)26-17(11)19
    /h6-10H,5H2,1-4H3;
    GXNVVSKRYGROPO-UHFFFAOYSA-N    		 CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc
    12)c34; CCOc1c(ccc2c1Oc3c(ccc4c3C(=C2)N(
    C4=O)C)OC)OC    		 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
    17148
    D9D    		 2 C16 H24 N2 O6 InChI=1S/C16H24N2O6/c19-8
    -11-2-1-10(23-11)7-17-13-
    12-9-22-16(24-12)14(15(13
    )20)18-3-5-21-6-4-18/h1-2
    ,12-17,19-20H,3-9H2/t12-,
    13-,14-,15+,16-/m1/s1;
    QPKSUNGYGHKTGL-DGXTUMSLSA-N    		 c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]
    ([C@H]2O)N4CCOCC4)CO; OCc1oc(CN[CH]2[CH]
    3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1; OC2
    C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4; c1c
    c(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO; OCc
    1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@
    H]2O)N4CCOCC4)cc1    		 (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17149
    D9F    		 2 C24 H34 O5 InChI=1S/C24H34O5/c1-20-1
    3-7-3-2-4-8-16-22(26)19-2
    3(27)17-11-5-9-14-21(25)1
    5-10-6-12-18-24(28)29-20/
    h2,4-6,8-12,14,16,18,20-2
    3,25-27H,3,7,13,15,17,19H
    2,1H3/b4-2+,10-6+,11-5+,1
    4-9+,16-8-,18-12-/t20-,21
    -,22+,23+/m1/s1;
    XXDIJWSZFWZBRM-LZAGWGSOSA-N    		 C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/
    C=C/[C@H](C/C=C/C=C\C(=O)O1)O)O)O; CC1CC
    CC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)
    O; C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C
    [CH](O)CC=CC=CC(=O)O1; C[C@@H]1CCC\C=C\C
    =C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O)
    C\C=C\C=C/C(=O)O1    		 (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
    17150
    D9G
    CHEMBL1232088
    DB07631    		 3 C16 H33 N O2 InChI=1S/C16H33NO2/c1-4-5
    -6-7-8-9-10-11-12-13-14-1
    7(2,3)15-16(18)19/h4-15H2
    ,1-3H3;
    DVEKCXOJTLDBFE-UHFFFAOYSA-N    		 CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]; CCCCCC
    CCCCCC[N+](C)(C)CC([O-])=O; [O-]C(=O)C[N
    +](CCCCCCCCCCCC)(C)C    		 N-DODECYL-N,N-DIMETHYLGLYCINATE
    17151
    D9H
    CHEMBL1738787
    ZINC000066165956    		 1 C11 H13 Cl N6 O3 S InChI=1S/C11H13ClN6O3S/c1
    2-9-16-10(14-5-6-19)18-11
    (17-9)15-7-1-3-8(4-2-7)22
    (13,20)21/h1-4,19H,5-6H2,
    (H2,13,20,21)(H2,14,15,16
    ,17,18);
    QZIFPRRIFLBFHT-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc
    1; Clc1nc(nc(n1)NCCO)Nc2ccc(cc2)S(=O)(=O
    )N; c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(=
    O)N    		 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
    17152
    D9I    		 1 C16 H19 N3 O6 S2 InChI=1S/C16H19N3O6S2/c1-
    3-25-15(22)14-10(2)18-16(
    26-14)19(9-8-13(20)21)11-
    4-6-12(7-5-11)27(17,23)24
    /h4-7H,3,8-9H2,1-2H3,(H,2
    0,21)(H2,17,23,24);
    OEIHDHZLMSNYJC-UHFFFAOYSA-N    		 CCOC(=O)c1c(nc(s1)N(CCC(=O)O)c2ccc(cc2)S
    (=O)(=O)N)C; CCOC(=O)c1sc(nc1C)N(CCC(O)=
    O)c2ccc(cc2)[S](N)(=O)=O    		 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid
    17153
    D9J
    CHEMBL5206873    		 1 C24 H19 Cl2 F5 N6 O4 InChI=1S/C24H19Cl2F5N6O4/
    c1-9-32-23(37(34-9)16-6-1
    1(25)2-3-12(16)24(29,30)3
    1)22-21(40)19(20(39)17(8-
    38)41-22)36-7-15(33-35-36
    )10-4-13(27)18(26)14(28)5
    -10/h2-7,17,19-22,38-40H,
    8H2,1H3/t17-,19+,20+,21-,
    22-/m1/s1;
    OBZWBMTWYDLHBX-WHCFWRGISA-N    		 Cc1nc(n(n1)c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C
    @@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)
    c5cc(c(c(c5)F)Cl)F)O; Cc1nn(c(n1)[CH]2O[
    CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(
    F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F; Cc1n
    c(n(n1)c2cc(ccc2C(F)(F)F)Cl)C3C(C(C(C(O3
    )CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O; Cc1
    nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc
    (Cl)ccc5C(F)(F)F    		 (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
    17154
    D9K    		 1 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-9
    -11(5-2-6-12-9)13-10-4-3-
    7-16(14,15)8-10/h2,5-6,10
    ,13H,3-4,7-8H2,1H3/t10-/m
    0/s1;
    UTGFIRRMSACIPX-JTQLQIEISA-N    		 Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2; Cc1nccc
    c1N[C@H]2CCC[S](=O)(=O)C2; Cc1c(cccn1)N[
    C@H]2CCCS(=O)(=O)C2; Cc1c(cccn1)NC2CCCS(
    =O)(=O)C2    		 ~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
    17155
    D9L
    ZINC000238090431    		 1 C8 H13 N O4 S InChI=1S/C8H13NO4S/c1-6(1
    0)9-4-5-14-8(13)3-2-7(11)
    12/h2-5H2,1H3,(H,9,10)(H,
    11,12);
    CFWQREQCJRMMCP-UHFFFAOYSA-N    		 CC(=O)NCCSC(=O)CCC(O)=O; CC(=O)NCCSC(=O)
    CCC(=O)O    		 4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid
    17156
    D9M
    ZINC000012484038    		 1 C16 H23 N3 O4 InChI=1S/C16H23N3O4/c20-1
    5-13(18-9-11-1-3-17-4-2-1
    1)12-10-22-16(23-12)14(15
    )19-5-7-21-8-6-19/h1-4,12
    -16,18,20H,5-10H2/t12-,13
    -,14-,15+,16-/m1/s1;
    RCXMXLJCXLGFHQ-DGXTUMSLSA-N    		 c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]
    ([C@H]2O)N4CCOCC4; O[C@H]1[C@H](NCc2ccnc
    c2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4; O[C
    H]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N
    4CCOCC4; O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)
    C3O)O4; c1cnccc1CNC2C3COC(O3)C(C2O)N4CCO
    CC4    		 (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17157
    D9N
    CHEMBL4168454    		 2 C28 H26 N2 O6 S2 InChI=1S/C28H26N2O6S2/c1-
    3-38(33,34)23-12-8-19(9-1
    3-23)15-25(31)30-26-16-22
    (18-37-26)24-5-4-14-29-27
    (24)36-17-20-6-10-21(11-7
    -20)28(32)35-2/h4-14,16,1
    8H,3,15,17H2,1-2H3,(H,30,
    31);
    QOZJVJXEWQEQGR-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3c
    ccnc3OCc4ccc(cc4)C(=O)OC; CC[S](=O)(=O)c
    1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4
    )C(=O)OC)cc1    		 methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
    17158
    D9O    		 1 C28 H38 O8 InChI=1S/C28H38O8/c1-22-1
    3-7-3-2-4-8-14-23(29)21-2
    4(30)15-9-5-10-16-25(36-2
    8(34)20-19-26(31)32)17-11
    -6-12-18-27(33)35-22/h2,4
    -6,8-12,14,16,18,22-25,29
    -30H,3,7,13,15,17,19-21H2
    ,1H3,(H,31,32)/b4-2+,9-5+
    ,11-6-,14-8-,16-10+,18-12
    +/t22-,23+,24+,25-/m1/s1;
    QPJULYYJHQTWML-RJAZCIHLSA-N    		 CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1
    )OC(=O)CCC(=O)O)O)O; C[C@@H]1CCC/C=C/C=C
    \[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C\C=C
    \C(=O)O1)OC(=O)CCC(=O)O)O)O; C[C@@H]1CCC
    \C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@
    H](C/C=C\C=C\C(=O)O1)OC(=O)CCC(O)=O; C[C
    H]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](C
    C=CC=CC(=O)O1)OC(=O)CCC(O)=O    		 4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid
    17159
    D9P
    ZINC000584905528    		 4 C26 H26 N2 O2 InChI=1S/C26H26N2O2/c1-16
    -22(28-26(30)27-16)8-3-2-
    4-9-23(29)20-14-12-19-11-
    10-17-6-5-7-18-13-15-21(2
    0)25(19)24(17)18/h5-7,10-
    16,22H,2-4,8-9H2,1H3,(H2,
    27,28,30)/t16-,22+/m0/s1;
    GEJQOLRONNVYHQ-KSFYIVLOSA-N    		 C[CH]1NC(=O)N[CH]1CCCCCC(=O)c2ccc3ccc4cc
    cc5ccc2c3c45; C[C@@H]1NC(=O)N[C@@H]1CCCC
    CC(=O)c2ccc3ccc4cccc5ccc2c3c45; CC1C(NC(
    =O)N1)CCCCCC(=O)c2ccc3ccc4cccc5c4c3c2cc5
    ; C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)c2ccc3
    ccc4cccc5c4c3c2cc5; O=C(c1ccc4c2c1ccc3c2
    c(ccc3)cc4)CCCCCC5NC(NC5C)=O    		 1-desthiobiotinylpyrene
    17160
    D9Q    		 2 C13 H19 N3 O2 InChI=1S/C13H19N3O2/c1-15
    -10-11(4-5-12(15)17)13(18
    )14-6-9-16-7-2-3-8-16/h4-
    5,10H,2-3,6-9H2,1H3,(H,14
    ,18);
    BHVHUAARAHRDNS-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2 1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
    17161
    D9S
    ZINC000012482038    		 2 C23 H29 N5 O2 S InChI=1S/C23H29N5O2S/c1-2
    8(15-17-5-3-2-4-6-17)16-2
    1-13-20(27-30-21)11-19-14
    -24-8-7-18(19)12-22(29)26
    -23-25-9-10-31-23/h2-6,9-
    10,13,18-19,24H,7-8,11-12
    ,14-16H2,1H3,(H,25,26,29)
    /t18-,19-/m0/s1;
    UCRRMFAAQQXDGH-OALUTQOASA-N    		 CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)
    c1)Cc4ccccc4; CN(Cc1onc(C[C@H]2CNCC[C@H]
    2CC(=O)Nc3sccn3)c1)Cc4ccccc4; CN(Cc1cccc
    c1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4; c1
    cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs
    4)=O)C; CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CN
    CC[C@H]3CC(=O)Nc4nccs4    		 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
    17162
    D9T    		 2 C14 H21 N3 O2 InChI=1S/C14H21N3O2/c1-17
    -9-11(5-6-12(17)18)13(19)
    16-10-14(15)7-3-2-4-8-14/
    h5-6,9H,2-4,7-8,10,15H2,1
    H3,(H,16,19);
    OYMFRGAWSOVJKP-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2; CN1C=
    C(C=CC1=O)C(=O)NCC2(CCCCC2)N    		 ~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    17163
    D9U    		 2 C32 H54 N10 O5 InChI=1S/C32H54N10O5/c33-
    16-4-1-8-24-29(45)37-18-6
    -3-10-25(42-32(35)36)30(4
    6)38-19-7-11-27(43)39-21-
    23-14-12-22(13-15-23)20-2
    8(44)40-26(31(47)41-24)9-
    2-5-17-34/h12-15,24-26H,1
    -11,16-21,33-34H2,(H,37,4
    5)(H,38,46)(H,39,43)(H,40
    ,44)(H,41,47)(H4,35,36,42
    )/t24-,25-,26-/m0/s1;
    NYYOECQKOMJJPT-GSDHBNRESA-N    		 [H]/N=C(\N)/N[C@H]1CCCCNC(=O)[C@@H](NC(=
    O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1=
    O)CCCCN)CCCCN; c1cc2ccc1CC(=O)NC(C(=O)NC
    (C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)C
    CCCN)CCCCN; NCCCC[C@@H]1NC(=O)[C@H](CCCC
    N)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@H](CCC
    CNC1=O)NC(N)=N)cc2; NCCCC[CH]1NC(=O)[CH]
    (CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH]
    (CCCCNC1=O)NC(N)=N)cc2    		 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
    17164
    D9V
    CHEMBL4938972
    ZINC000012529615    		 3 C16 H24 N2 O4 InChI=1S/C16H24N2O4/c19-1
    5-13(17-9-11-5-4-8-20-11)
    12-10-21-16(22-12)14(15)1
    8-6-2-1-3-7-18/h4-5,8,12-
    17,19H,1-3,6-7,9-10H2/t12
    -,13-,14-,15+,16-/m1/s1;
    UGNVVIUBNSMYSH-DGXTUMSLSA-N    		 c1cc(oc1)CNC2C3COC(O3)C(C2O)N4CCCCC4; O[
    CH]1[CH](NCc2occc2)[CH]3CO[CH](O3)[CH]1N
    4CCCCC4; O[C@H]1[C@H](NCc2occc2)[C@H]3CO
    [C@H](O3)[C@@H]1N4CCCCC4; c1cc(oc1)CN[C@
    @H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CC
    CCC4; OC3C(NCc1occc1)C4COC(C3N2CCCCC2)O4    		 (1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17165
    D9W
    CHEMBL3653341
    ZINC000113657297    		 1 C17 H17 Br N4 O2 InChI=1S/C17H17BrN4O2/c1-
    17(10-24-9-15(19)22-17)11
    -3-2-4-13(7-11)21-16(23)1
    4-6-5-12(18)8-20-14/h2-8H
    ,9-10H2,1H3,(H2,19,22)(H,
    21,23)/t17-/m0/s1;
    HALWMQVNBCAXRZ-KRWDZBQOSA-N    		 C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(
    cn3)Br; C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3
    ccc(Br)cn3)c2; CC1(COCC(=N1)N)c2cccc(c2)
    NC(=O)c3ccc(cn3)Br; C[C@]1(COCC(=N1)N)c2
    cccc(NC(=O)c3ccc(Br)cn3)c2    		 ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
    17166
    D9X    		 1 C63 H81 N5 O14 InChI=1S/C63H81N5O14/c1-3
    4(2)31-66-20-22-68(23-21-
    66)44-29-46(78-33-43-17-1
    5-42(16-18-43)32-67-24-27
    -77-28-25-67)51-47(30-44)
    81-60-52(64-51)48-49-56(7
    2)40(8)59-50(48)61(74)63(
    10,82-59)79-26-19-45(76-1
    1)37(5)58(80-41(9)69)39(7
    )55(71)38(6)54(70)35(3)13
    -12-14-36(4)62(75)65-53(6
    0)57(49)73/h12-19,26,29-3
    0,34-35,37-39,45,53-55,58
    ,60,70-72H,20-25,27-28,31
    -33H2,1-11H3,(H,65,75)/b1
    3-12+,26-19+,36-14-/t35-,
    37+,38+,39+,45-,53-,54-,5
    5+,58+,60?,63-/m0/s1;
    UDEJXCMVSYJLJC-UCSRSGSWSA-N    		 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O
    )[C@H](NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[
    C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)
    [C@@H]1C)C)[C@H]5Oc6cc(cc(OCc7ccc(CN8CCO
    CC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C;
    CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC
    =CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC
    )C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OC
    c2ccc(CN3CCOCC3)cc2)c1)c6C5=O; Cc1c(c2c3
    c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H
    ]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/
    C=C(\C(=O)NC(C2=O)C5C3=Nc6c(cc(cc6OCc7cc
    c(cc7)CN8CCOCC8)N9CCN(CC9)CC(C)C)O5)/C)C
    )O)C)O)C)OC(=O)C)C)OC)C)O; CO[CH]1C=CO[C
    ]2(C)Oc3c(C)c(O)c4C(=O)[CH](NC(=O)C(=CC=
    C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH]
    (OC(C)=O)[CH]1C)C)[CH]5Oc6cc(cc(OCc7ccc(
    CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)C
    C(C)C; Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C
    (C(C(C(C(C=CC=C(C(=O)NC(C2=O)C5C3=Nc6c(c
    c(cc6OCc7ccc(cc7)CN8CCOCC8)N9CCN(CC9)CC(
    C)C)O5)C)C)O)C)O)C)OC(=O)C)C)OC)C)O    		 (2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
    17167
    D9Y
    ZINC000012529628    		 1 C18 H31 N3 O4 InChI=1S/C18H31N3O4/c22-1
    6-14(20-18(23)19-12-7-3-1
    -4-8-12)13-11-24-17(25-13
    )15(16)21-9-5-2-6-10-21/h
    12-17,22H,1-11H2,(H2,19,2
    0,23)/t13-,14-,15-,16+,17
    -/m1/s1;
    NLUHIVDPQQPQPD-OVYGPGRDSA-N    		 C1CCC(CC1)NC(=O)N[C@@H]2[C@H]3CO[C@H](O3
    )[C@@H]([C@H]2O)N4CCCCC4; O[CH]1[CH](NC(
    =O)NC2CCCCC2)[CH]3CO[CH](O3)[CH]1N4CCCCC
    4; OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2
    )O4; O[C@H]1[C@H](NC(=O)NC2CCCCC2)[C@H]3
    CO[C@H](O3)[C@@H]1N4CCCCC4; C1CCC(CC1)NC
    (=O)NC2C3COC(O3)C(C2O)N4CCCCC4    		 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
    17168
    D9Z
    CHEMBL360356
    DB07632    		 3 C8 H6 Cl N3 O2 S2 InChI=1S/C8H6ClN3O2S2/c9-
    6-4-2-1-3-5(6)7-11-12-8(1
    5-7)16(10,13)14/h1-4H,(H2
    ,10,13,14);
    PZVGOWIIHCUHAO-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl; N[S](
    =O)(=O)c1sc(nn1)c2ccccc2Cl; O=S(=O)(c1nn
    c(s1)c2c(Cl)cccc2)N    		 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
    17169
    DA
    CHEMBL1206239
    ZINC000001713574    		 864 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7+/m0/s1;
    KHWCHTKSEGGWEX-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)CC3O    		 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
    17170
    DA1
    ZINC000035799630    		 1 C5 H7 N3 InChI=1S/C5H7N3/c6-4-1-2-
    5(7)8-3-4/h1-3H,6H2,(H2,7
    ,8);
    MIROPXUFDXCYLG-UHFFFAOYSA-N    		 c1cc(ncc1N)N; Nc1ccc(N)nc1; n1cc(N)ccc1N PYRIDINE-2,5-DIAMINE
    17171
    DA2
    CHEMBL457530
    DB01686
    ZINC000001529718    		 5 C8 H18 N4 O2 InChI=1S/C8H18N4O2/c1-12(
    2)8(10)11-5-3-4-6(9)7(13)
    14/h6H,3-5,9H2,1-2H3,(H2,
    10,11)(H,13,14)/t6-/m0/s1;
    YDGMGEXADBMOMJ-LURJTMIESA-N    		 CN(C)C(=N)NCCC[C@H](N)C(O)=O; CN(C)C(=N)
    NCCCC(C(=O)O)N; [H]/N=C(/NCCC[C@@H](C(=O
    )O)N)\N(C)C; CN(C)C(=N)NCCC[CH](N)C(O)=O
    ; CN(C)C(/NCCCC(N)C(=O)O)=N    		 NG,NG-DIMETHYL-L-ARGININE;
    ADMA
    17172
    DA3
    CHEMBL199181
    ZINC000006761033    		 1 C7 H10 N2 O5 InChI=1S/C7H10N2O5/c8-4(6
    (10)11)1-3-2-5(7(12)13)9-
    14-3/h3-4H,1-2,8H2,(H,10,
    11)(H,12,13)/t3-,4-/m0/s1;
    AUXNPKGXCSBLJK-IMJSIDKUSA-N    		 N[CH](C[CH]1CC(=NO1)C(O)=O)C(O)=O; O=C(O
    )C1=NOC(CC(C(=O)O)N)C1; C1C(ON=C1C(=O)O)
    CC(C(=O)O)N; N[C@@H](C[C@H]1CC(=NO1)C(O)
    =O)C(O)=O; C1[C@@H](ON=C1C(=O)O)C[C@@H](
    C(=O)O)N    		 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID
    17173
    DA4
    CHEMBL1232090
    ZINC000058650397    		 1 C8 H7 N O2 S InChI=1S/C8H7NO2S/c1-2-7-
    4-3-5-8(6-7)12(9,10)11/h1
    ,3-6H,(H2,9,10,11);
    WGEWFHNQCHZZMF-UHFFFAOYSA-N    		 C#Cc1cccc(c1)S(=O)(=O)N; N[S](=O)(=O)c1c
    ccc(c1)C#C    		 3-ethynylbenzenesulfonamide
    17174
    DA5
    DB02390    		 0 C18 H21 Br N4 O InChI=1S/C18H19BrN4O/c1-2
    3(2)10-9-21-18(24)13-7-3-
    5-11-15(20)12-6-4-8-14(19
    )17(12)22-16(11)13/h3-8H,
    9-10H2,1-2H3,(H2,20,22)(H
    ,21,24)/p+2;
    NROQPXQSDDINMC-UHFFFAOYSA-P    		 CN(C)CCNC(=O)c1cccc2c1[nH+]c3c(c2[NH3+])
    cccc3Br; CN(C)CCNC(=O)c1cccc2c([NH3+])c3
    cccc(Br)c3[nH+]c12; O=C(NCCN(C)C)c1c3c(c
    cc1)c(c2cccc(Br)c2[nH+]3)[NH3+]    		 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE;
    5BR20686
    17175
    DA6    		 0 C18 H21 Br N4 O InChI=1S/C18H19BrN4O/c1-2
    3(2)9-8-21-18(24)14-5-3-4
    -13-16(20)12-7-6-11(19)10
    -15(12)22-17(13)14/h3-7,1
    0H,8-9H2,1-2H3,(H2,20,22)
    (H,21,24)/p+2;
    HBKKAYCZISIMFL-UHFFFAOYSA-P    		 CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[N
    H3+])Br; O=C(NCCN(C)C)c3cccc2c(c1ccc(Br)
    cc1[nH+]c23)[NH3+]; CN(C)CCNC(=O)c1cccc2
    c([NH3+])c3ccc(Br)cc3[nH+]c12    		 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE;
    6BR20686
    17176
    DA7
    CHEMBL350028
    ZINC000027731008    		 0 C18 H19 F N4 O InChI=1S/C18H19FN4O/c1-23
    (2)10-9-21-18(24)13-7-3-5
    -11-15(20)12-6-4-8-14(19)
    17(12)22-16(11)13/h3-8H,9
    -10H2,1-2H3,(H2,20,22)(H,
    21,24);
    QEHXKZSBSOBCGM-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c1nc3c(c2N)cccc3F; C
    N(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12;
    O=C(NCCN(C)C)c2c1nc3c(c(c1ccc2)N)cccc3F    		 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE
    17177
    DA8
    DB07633
    ZINC000053683113    		 15 C20 H38 O9 InChI=1S/C20H38O9/c1-3-4-
    5-6-7-8-9-26-19-14(10-13(
    22)15(11-21)29-19)28-20-1
    8(25)17(24)16(23)12(2)27-
    20/h12-25H,3-11H2,1-2H3/t
    12-,13+,14+,15+,16+,17+,1
    8-,19+,20-/m0/s1;
    FBVFDKBCZLMLQT-PPCMOIRNSA-N    		 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]
    1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@
    @H]2O; CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C(
    C(C(O2)C)O)O)O; CCCCCCCCO[C@H]1[C@@H](C[
    C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([
    C@@H]([C@@H](O2)C)O)O)O; O(CCCCCCCC)C2OC
    (C(O)CC2OC1OC(C)C(O)C(O)C1O)CO; CCCCCCCC
    O[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH](
    C)[CH](O)[CH](O)[CH]2O    		 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside;
    Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3
    17178
    DA9
    ZINC000058631990    		 1 C4 H8 N4 O S InChI=1S/C4H8N4OS/c5-8-7-
    3-4(9)6-1-2-10/h10H,1-3H2
    ,(H,6,9);
    JSHBGIMPVAGZMY-UHFFFAOYSA-N    		 SCCNC(=O)CN=[N+]=[N-]; C(CS)NC(=O)CN=[N+
    ]=[N-]    		 2-azido-N-(2-sulfanylethyl)ethanamide
    17179
    DAA    		 1 C10 H19 Al F3 N2 O4 InChI=1S/C10H20N2O4.Al.3F
    H/c1-7(11)8(12-10(15)16)5
    -3-2-4-6-9(13)14;;;;/h7-8
    ,12H,2-6,11H2,1H3,(H,13,1
    4)(H,15,16);;3*1H/q;+3;;;
    /p-4/t7-,8+;;;;/m0..../s1;
    YXYIADHJEQLYPU-JWQBCWJNSA-J    		 C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[Al-](F)
    (F)F; C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)
    O[Al-](F)(F)F; CC(C(CCCCCC(=O)O)NC(=O)O[
    Al-](F)(F)F)N; C[C@@H]([C@@H](CCCCCC(=O)
    O)NC(=O)O[Al-](F)(F)F)N; F[Al-](F)(F)OC(
    =O)NC(C(N)C)CCCCCC(=O)O    		 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE
    17180
    DAB
    CHEMBL321357
    DB03817
    ZINC000052986906    		 20 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c5-2-1
    -3(6)4(7)8/h3H,1-2,5-6H2,
    (H,7,8)/t3-/m0/s1;
    OGNSCSPNOLGXSM-VKHMYHEASA-N    		 NCC[CH](N)C(O)=O; C(CN)[C@@H](C(=O)O)N;
    NCC[C@H](N)C(O)=O; O=C(O)C(N)CCN; C(CN)C
    (C(=O)O)N    		 2,4-DIAMINOBUTYRIC ACID
    17181
    DAC
    DB03813
    ZINC000015682444    		 4 C14 H25 N O2 S InChI=1S/C14H25NO2S/c1-3-
    4-5-6-7-8-9-10-14(17)18-1
    2-11-15-13(2)16/h9-10H,3-
    8,11-12H2,1-2H3,(H,15,16)
    /b10-9-;
    HYDKTIAWESXLEF-KTKRTIGZSA-N    		 CCCCCCC\C=C/C(=O)SCCNC(C)=O; O=C(SCCNC(=
    O)C)\C=C/CCCCCCC; CCCCCCCC=CC(=O)SCCNC(=
    O)C; CCCCCCCC=CC(=O)SCCNC(C)=O; CCCCCCC\
    C=C/C(=O)SCCNC(=O)C    		 2-DECENOYL N-ACETYL CYSTEAMINE
    17182
    DAD
    ZINC000012501708    		 15 C10 H16 N5 O11 P3 InChI=1S/C10H16N5O11P3/c1
    1-9-8-10(13-4-12-9)15(5-1
    4-8)7-2-1-6(24-7)3-23-28(
    19,20)26-29(21,22)25-27(1
    6,17)18/h4-7H,1-3H2,(H,19
    ,20)(H,21,22)(H2,11,12,13
    )(H2,16,17,18)/t6-,7+/m1/
    s1;
    OAKPWEUQDVLTCN-RQJHMYQMSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3CC[C@@H](O3)CO[
    P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)N; Nc
    1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n(cnc1
    2)[C@@H]3CC[C@H](CO[P@](O)(=O)O[P@](O)(=
    O)O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3C
    CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N    		 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE
    17183
    DAE    		 1 C8 H10 Be F3 N3 O11 P2 InChI=1S/C8H11N3O11P2.Be.
    3FH/c12-10(13)6-1-2-7(8(5
    -6)11(14)15)9-3-4-21-24(1
    9,20)22-23(16,17)18;;;;/h
    1-2,5,9H,3-4H2,(H,19,20)(
    H2,16,17,18);;3*1H/q;+3;;
    ;/p-4;
    IMRRDTRILVVTCO-UHFFFAOYSA-J    		 [Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc
    (cc1[N+](=O)[O-])[N+](=O)[O-])(F)(F)F; [
    Be-](OP(=O)(O)OP(=O)(O)OCCNc1ccc(cc1[N+]
    (=O)[O-])[N+](=O)[O-])(F)(F)F; O[P@](=O)
    (OCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)
    O[P@@](O)(=O)O[Be-](F)(F)F; O[P](=O)(OCC
    Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P]
    (O)(=O)O[Be-](F)(F)F    		 O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFLUORIDE
    17184
    DAF
    DB04164
    ZINC000098208787    		 12 C13 H17 N O8 InChI=1S/C13H17NO8/c1-4-7
    (10(18)12(20)13(21)22-4)1
    4-6-2-5(3-15)8(16)11(19)9
    (6)17/h2-3,6-7,9-14,17-21
    H,1H2/t6-,7+,9-,10-,11-,1
    2+,13-/m0/s1;
    ZGWNRGISVMYHTF-KKXLKBQTSA-N    		 O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O)
    [C@H](O)[C@H]2O)[C@H](O)[C@H]1O; O=CC2=C
    C(NC1C(/OC(O)C(O)C1O)=C)C(O)C(O)C2=O; C=
    C1C(C(C(C(O1)O)O)O)NC2C=C(C(=O)C(C2O)O)C
    =O; C=C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)
    O)N[C@H]2C=C(C(=O)[C@@H]([C@H]2O)O)C=O;
    O[CH]1OC(=C)[CH](N[CH]2C=C(C=O)C(=O)[CH]
    (O)[CH]2O)[CH](O)[CH]1O    		 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose;
    4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enose;
    4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-D-xylo-hex-5-enose;
    4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-xylo-hex-5-enose
    17185
    DAG
    DB02469    		 2 C6 H13 N O4 InChI=1S/C6H13NO4/c1-2-3(
    7)4(8)5(9)6(10)11-2/h2-6,
    8-10H,7H2,1H3/t2-,3-,4+,5
    -,6-/m1/s1;
    RJKBJEZZABBYBA-VFUOTHLCSA-N    		 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N; C[C@
    H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N;
    C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O
    )O)N; OC1C(N)C(OC(O)C1O)C; CC1C(C(C(C(O1
    )O)O)O)N    		 4-amino-4,6-dideoxy-beta-D-glucopyranose;
    4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE;
    4-amino-4,6-dideoxy-beta-D-glucose;
    4-amino-4,6-dideoxy-D-glucose;
    4-amino-4,6-dideoxy-glucose
    17186
    DAH
    CHEMBL1009
    DB01235
    ZINC000000895199    		 18 C9 H11 N O4 InChI=1S/C9H11NO4/c10-6(9
    (13)14)3-5-1-2-7(11)8(12)
    4-5/h1-2,4,6,11-12H,3,10H
    2,(H,13,14)/t6-/m0/s1;
    WTDRDQBEARUVNC-LURJTMIESA-N    		 N[CH](Cc1ccc(O)c(O)c1)C(O)=O; O=C(O)C(N)
    Cc1cc(O)c(O)cc1; c1cc(c(cc1C[C@@H](C(=O)
    O)N)O)O; N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O;
    c1cc(c(cc1CC(C(=O)O)N)O)O    		 3,4-DIHYDROXYPHENYLALANINE;
    L-DOPA
    17187
    DAI    		 0 C24 H25 N O3 InChI=1S/C24H25NO3/c1-2-3
    -8-13-25-22(27)20-19-15-9
    -4-6-11-17(15)24(14-26,21
    (20)23(25)28)18-12-7-5-10
    -16(18)19/h4-7,9-12,19-21
    ,26H,2-3,8,13-14H2,1H3/t1
    9-,20-,21+,24+/m0/s1;
    ZXWOIFZYPFUNNQ-VMIIQTFKSA-N    		 CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2
    C1=O)c5ccccc35; CCCCCN1C(=O)[C@H]2C3c4cc
    ccc4C([C@H]2C1=O)(c5c3cccc5)CO; CCCCCN1C
    (=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO;
    O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)
    CO)CCCCC; CCCCCN1C(=O)[CH]2C3c4ccccc4C(C
    O)([CH]2C1=O)c5ccccc35    		 (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE;
    (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
    17188
    DAJ    		 0 C13 H16 N3 O2 InChI=1S/C13H15N3O2/c1-5-
    8-3-7(14)4-16(8)11-9(5)13
    (18)10(15)6(2)12(11)17/h7
    H,3-4,14-15H2,1-2H3/p+1/t
    7-/m1/s1;
    FHXCUQTVFUPSTK-SSDOTTSWSA-O    		 Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C[C@@H](C2
    )[NH3+]; Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C
    C(C2)[NH3+]; CC1=C(N)C(=O)c2c(C)c3C[CH](
    [NH3+])Cn3c2C1=O; CC1=C(N)C(=O)c2c(C)c3C
    [C@@H]([NH3+])Cn3c2C1=O; O=C1c2c(C(=O)C(
    N)=C1C)c(c3n2CC(C3)[NH3+])C    		 DECARBAMOYL-2,7-DIAMINOMITOSENE
    17189
    DAK
    DB04117
    ZINC000195757170    		 10 C32 H47 N8 O17 P3 S InChI=1S/C32H47N8O17P3S/c
    1-32(2,27(44)30(45)35-12-
    11-22(41)34-13-14-61-23(4
    2)10-7-19-5-8-20(9-6-19)3
    9(3)4)16-54-60(51,52)57-5
    9(49,50)53-15-21-26(56-58
    (46,47)48)25(43)31(55-21)
    40-18-38-24-28(33)36-17-3
    7-29(24)40/h5-10,17-18,21
    ,25-27,31,43-44H,11-16H2,
    1-4H3,(H,34,41)(H,35,45)(
    H,49,50)(H,51,52)(H2,33,3
    6,37)(H2,46,47,48)/b10-7+
    /t21-,25-,26-,27+,31-/m1/
    s1;
    WWUPGKDRUIPTRA-XITLLWRLSA-N    		 CN(C)c1ccc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)
    =O)n3cnc4c(N)ncnc34)cc1; CC(C)(CO[P@](=O
    )(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H]
    (C(=O)NCCC(=O)NCCSC(=O)\C=C\c4ccc(cc4)N(
    C)C)O; CN(C)c1ccc(C=CC(=O)SCCNC(=O)CCNC(
    =O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)
    OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3
    cnc4c(N)ncnc34)cc1; O=C(SCCNC(=O)CCNC(=O
    )C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\C=C\c4c
    cc(N(C)C)cc4; CC(C)(COP(=O)(O)OP(=O)(O)O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(cc4)N(C
    )C)O    		 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
    17190
    DAL
    CHEMBL66693
    DB01786
    ZINC000004658556    		 133 C3 H7 N O2 InChI=1S/C3H7NO2/c1-2(4)3
    (5)6/h2H,4H2,1H3,(H,5,6)/
    t2-/m1/s1;
    QNAYBMKLOCPYGJ-UWTATZPHSA-N    		 CC(C(=O)O)N; C[CH](N)C(O)=O; C[C@@H](N)C
    (O)=O; O=C(O)C(N)C; C[C@H](C(=O)O)N    		 D-ALANINE
    17191
    DAM
    DB03920    		 0 C4 H7 N O2 InChI=1S/C4H7NO2/c1-3(5-2
    )4(6)7/h5H,1H2,2H3,(H,6,7
    );
    FLEYLGCAQDCGHN-UHFFFAOYSA-N    		 CNC(=C)C(O)=O; O=C(O)C(=C)/NC; CNC(=C)C(
    =O)O    		 N-METHYL-ALPHA-BETA-DEHYDROALANINE
    17192
    DAN
    CHEMBL96712
    DB03991
    ZINC000004096465    		 88 C11 H17 N O8 InChI=1S/C11H17NO8/c1-4(1
    4)12-8-5(15)2-7(11(18)19)
    20-10(8)9(17)6(16)3-13/h2
    ,5-6,8-10,13,15-17H,3H2,1
    H3,(H,12,14)(H,18,19)/t5-
    ,6+,8+,9+,10+/m0/s1;
    JINJZWSZQKHCIP-UFGQHTETSA-N    		 O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
    ; CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O;
    CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([
    C@@H](CO)O)O)C(=O)O)O; CC(=O)N[C@@H]1[C@
    @H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)
    =O; CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)
    [CH](O)CO)C(O)=O    		 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
    Neu5Ac2en
    17193
    DAO
    CHEMBL108766
    DB03017
    ZINC000001529498    		 8 C12 H24 O2 InChI=1S/C12H24O2/c1-2-3-
    4-5-6-7-8-9-10-11-12(13)1
    4/h2-11H2,1H3,(H,13,14);
    POULHZVOKOAJMA-UHFFFAOYSA-N    		 CCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCCC; CC
    CCCCCCCCCC(O)=O    		 LAURIC ACID
    17194
    DAP
    CHEMBL48217
    ZINC000000056538    		 0 C16 H15 N5 InChI=1S/C16H15N5/c17-15(
    18)10-3-1-9(2-4-10)13-7-1
    1-5-6-12(16(19)20)8-14(11
    )21-13/h1-8,21H,(H3,17,18
    )(H3,19,20);
    FWBHETKCLVMNFS-UHFFFAOYSA-N    		 c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)C(=N)N
    ; NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)C(N)
    =N; [N@H]=C(N)c3ccc(c2cc1ccc(cc1n2)C(=[N
    @H])N)cc3    		 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE
    17195
    DAQ    		 1 C9 H12 Be F3 N3 O11 P2 InChI=1S/C9H13N3O11P2.Be.
    3FH/c13-11(14)7-2-3-8(9(6
    -7)12(15)16)10-4-1-5-22-2
    5(20,21)23-24(17,18)19;;;
    ;/h2-3,6,10H,1,4-5H2,(H,2
    0,21)(H2,17,18,19);;3*1H/
    q;+4;;;/p-4;
    UUXVZUKSMSCFOH-UHFFFAOYSA-J    		 O[P](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]
    ([O-])=O)O[P](O)(=O)O[Be](F)(F)F; O[P@](
    =O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-]
    )=O)O[P@@](O)(=O)O[Be](F)(F)F; [Be](OP(=
    O)(O)OP(=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-]
    )[N+](=O)[O-])(F)(F)F; [Be](O[P@@](=O)(O
    )O[P@](=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-])
    [N+](=O)[O-])(F)(F)F    		 O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
    17196
    DAR    		 15 C6 H15 N4 O2 InChI=1S/C6H14N4O2/c7-4(5
    (11)12)2-1-3-10-6(8)9/h4H
    ,1-3,7H2,(H,11,12)(H4,8,9
    ,10)/p+1/t4-/m1/s1;
    ODKSFYDXXFIFQN-SCSAIBSYSA-O    		 C(CC(C(=O)O)N)CNC(=[NH2+])N; C(C[C@H](C(
    =O)O)N)CNC(=[NH2+])N; N[CH](CCCNC(N)=[NH
    2+])C(O)=O; N[C@H](CCCNC(N)=[NH2+])C(O)=
    O; O=C(O)C(N)CCCN\C(=[NH2+])N    		 D-ARGININE
    17197
    DAS
    CHEMBL29757
    DB02655
    ZINC000000895218    		 13 C4 H7 N O4 InChI=1S/C4H7NO4/c5-2(4(8
    )9)1-3(6)7/h2H,1,5H2,(H,6
    ,7)(H,8,9)/t2-/m1/s1;
    CKLJMWTZIZZHCS-UWTATZPHSA-N    		 C(C(C(=O)O)N)C(=O)O; N[CH](CC(O)=O)C(O)=
    O; N[C@H](CC(O)=O)C(O)=O; C([C@H](C(=O)O
    )N)C(=O)O; O=C(O)CC(N)C(=O)O    		 D-ASPARTIC ACID
    17198
    DAT
    ZINC000008215728    		 34 C10 H15 N5 O9 P2 InChI=1S/C10H15N5O9P2/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(16)6(23-7)2-22-2
    6(20,21)24-25(17,18)19/h3
    -7,16H,1-2H2,(H,20,21)(H2
    ,11,12,13)(H2,17,18,19)/t
    5-,6+,7+/m0/s1;
    DAEAPNUQQAICNR-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO
    [P@@](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n(c
    nc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)OP(=O)(O)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)
    OP(=O)(O)O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)CC3O    		 2'-DEOXYADENOSINE-5'-DIPHOSPHATE;
    DADP
    17199
    DAU
    CHEMBL412989
    DB03751    		 56 C16 H26 N2 O16 P2 InChI=1S/C16H26N2O16P2/c1
    -6-3-18(16(25)17-14(6)24)
    10-2-7(20)9(31-10)5-30-35
    (26,27)34-36(28,29)33-15-
    13(23)12(22)11(21)8(4-19)
    32-15/h3,7-13,15,19-23H,2
    ,4-5H2,1H3,(H,26,27)(H,28
    ,29)(H,17,24,25)/t7-,8+,9
    +,10+,11+,12-,13+,15+/m0/
    s1;
    YSYKRGRSMLTJNL-URARBOGNSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH
    ]3O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C
    C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)
    CO)O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(=O)O[P](O)(=O)O[C@H]3O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O
    2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O; O=C1
    C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)
    (OC3OC(C(O)C(O)C3O)CO)O)O)C    		 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE
    17200
    DAV
    DB02068    		 4 C5 H12 N O2 InChI=1S/C5H11NO2/c6-4-2-
    1-3-5(7)8/h1-4,6H2,(H,7,8
    )/p+1;
    JJMDCOVWQOJGCB-UHFFFAOYSA-O    		 C(CC[NH3+])CC(=O)O; [NH3+]CCCCC(O)=O; O=
    C(O)CCCC[NH3+]    		 DELTA-AMINO VALERIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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