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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
    3401
    2TE
    ZINC000146003331    		 2 C24 H25 F3 N4 O3 S InChI=1S/C24H25F3N4O3S/c1
    -3-5-13-23(32,24(25,26)27
    )18-7-9-19(10-8-18)31-15-
    14-30(17-20(31)6-4-2)35(3
    3,34)21-11-12-22(28)29-16
    -21/h7-12,16,20,32H,13-15
    ,17H2,1-2H3,(H2,28,29)/t2
    0-,23+/m0/s1;
    DWZSLEBNXFXVGP-NZQKXSOJSA-N    		 CC#CC[C@@](c1ccc(cc1)[N@@]2CC[N@](C[C@@H
    ]2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O;
    CC#CC[C](O)(c1ccc(cc1)N2CCN(C[CH]2C#CC)
    [S](=O)(=O)c3ccc(N)nc3)C(F)(F)F; O=S(=O)
    (c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(
    CC#CC)C(F)(F)F)CC3; CC#CCC(c1ccc(cc1)N2C
    CN(CC2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)
    F)O; CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@
    H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F    		 (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol
    3402
    2TF
    CHEMBL3237980
    ZINC000098208269    		 2 C21 H23 F3 N4 O4 S InChI=1S/C21H23F3N4O4S/c1
    -2-3-17-13-27(33(31,32)18
    -8-9-19(25)26-12-18)10-11
    -28(17)16-6-4-15(5-7-16)2
    0(30,14-29)21(22,23)24/h4
    -9,12,17,29-30H,10-11,13-
    14H2,1H3,(H2,25,26)/t17-,
    20+/m0/s1;
    HZYIALCWDCIMRP-FXAWDEMLSA-N    		 CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](CO)(C(F)
    (F)F)O)S(=O)(=O)c3ccc(nc3)N; O=S(=O)(c1c
    cc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)
    (F)F)CO)CC3; CC#CC1CN(CCN1c2ccc(cc2)C(CO
    )(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N; CC#C[
    CH]1CN(CCN1c2ccc(cc2)[C](O)(CO)C(F)(F)F)
    [S](=O)(=O)c3ccc(N)nc3; CC#C[C@H]1CN(CCN
    1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=
    O)c3ccc(N)nc3    		 (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol
    3403
    2TG
    CHEMBL3238303
    ZINC000169313301    		 2 C19 H20 F3 N5 O3 S2 InChI=1S/C19H20F3N5O3S2/c
    1-2-3-15-13-26(32(29,30)1
    7-8-9-18(23)25-12-17)10-1
    1-27(15)14-4-6-16(7-5-14)
    31(24,28)19(20,21)22/h4-9
    ,12,15,24H,10-11,13H2,1H3
    ,(H2,23,25)/t15-,31-/m0/s
    1;
    ULWPZVFGWXVNBJ-IWAYBZMOSA-N    		 CC#C[C@H]1CN(CCN1c2ccc(cc2)[S@](=N)(=O)C
    (F)(F)F)[S](=O)(=O)c3ccc(N)nc3; CC#CC1CN
    (CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=
    O)c3ccc(nc3)N; CC#C[CH]1CN(CCN1c2ccc(cc2
    )[S](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)
    nc3; CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=N)(=O
    )C(F)(F)F)S(=O)(=O)c3ccc(nc3)N; O=S(=O)(
    c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(
    =N)C(F)(F)F)CC3    		 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine
    3404
    2TH
    CHEMBL386015
    DB06986
    ZINC000034855089    		 1 C16 H13 Cl N2 O2 S InChI=1S/C16H13ClN2O2S/c1
    7-13-7-9-6-12(19-16(9)22-
    13)15(21)18-11-5-8-3-1-2-
    4-10(8)14(11)20/h1-4,6-7,
    11,14,19-20H,5H2,(H,18,21
    )/t11-,14-/m1/s1;
    LRHOLHTVXXSIMG-BXUZGUMPSA-N    		 O[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(C
    l)cc4c3; O[C@H]1[C@@H](Cc2ccccc12)NC(=O)
    c3[nH]c4sc(Cl)cc4c3; c1ccc2c(c1)CC(C2O)N
    C(=O)c3cc4cc(sc4[nH]3)Cl; Clc2sc1nc(cc1c
    2)C(=O)NC4Cc3ccccc3C4O; c1ccc2c(c1)C[C@H
    ]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH]3)Cl    		 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
    3405
    2TI    		 8 C14 H26 N2 O11 P2 InChI=1S/C14H26N2O11P2/c1
    -3-15-13(20)11(16-9(2)17)
    6-7-28(23,27-29(24,25)26)
    8-10(14(21)22)4-5-12(18)1
    9/h10-11H,3-8H2,1-2H3,(H,
    15,20)(H,16,17)(H,18,19)(
    H,21,22)(H2,24,25,26)/t10
    -,11-,28+/m1/s1;
    KGETUINFOFOMSV-USZLWBOQSA-N    		 CCNC(=O)C(CCP(=O)(CC(CCC(=O)O)C(=O)O)OP(
    =O)(O)O)NC(=O)C; CCNC(=O)[CH](CC[P](=O)(
    C[CH](CCC(O)=O)C(O)=O)O[P](O)(O)=O)NC(C)
    =O; CCNC(=O)[C@@H](CC[P@@](=O)(C[C@@H](C
    CC(O)=O)C(O)=O)O[P](O)(O)=O)NC(C)=O; CCN
    C(=O)[C@@H](CC[P@@](=O)(C[C@@H](CCC(=O)O
    )C(=O)O)OP(=O)(O)O)NC(=O)C    		 (2~{S})-2-[[[(3~{R})-3-acetamido-4-(ethylamino)-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
    3406
    2TJ
    CHEMBL3237993
    ZINC000098208271    		 2 C19 H23 N5 O4 S2 InChI=1S/C19H23N5O4S2/c1-
    3-4-16-14-23(30(27,28)18-
    9-10-19(20)22-13-18)11-12
    -24(16)15-5-7-17(8-6-15)2
    9(25,26)21-2/h5-10,13,16,
    21H,11-12,14H2,1-2H3,(H2,
    20,22)/t16-/m0/s1;
    AZCZVIWSFGSHOZ-INIZCTEOSA-N    		 CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S
    (=O)(=O)c3ccc(nc3)N; O=S(=O)(c1ccc(nc1)N
    )N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3;
    CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[CH]2C#CC)
    [S](=O)(=O)c3ccc(N)nc3; CC#CC1CN(CCN1c2c
    cc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N;
    CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#
    CC)[S](=O)(=O)c3ccc(N)nc3    		 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
    3407
    2TK
    CHEMBL4177124
    ZINC000098208272    		 4 C18 H21 Br O2 InChI=1S/C18H21BrO2/c1-2-
    3-4-5-8-14-11-12-18(16(20
    )13-14)21-17-10-7-6-9-15(
    17)19/h6-7,9-13,20H,2-5,8
    H2,1H3;
    XMFJZZCTDKMLKQ-UHFFFAOYSA-N    		 CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1; CCCCCCc1
    ccc(c(c1)O)Oc2ccccc2Br; Brc2ccccc2Oc1ccc
    (cc1O)CCCCCC    		 2-(2-bromophenoxy)-5-hexylphenol
    3408
    2TL
    CHEMBL319354
    DB03700
    ZINC000000895399    		 4 C4 H9 N O3 InChI=1S/C4H9NO3/c1-2(6)3
    (5)4(7)8/h2-3,6H,5H2,1H3,
    (H,7,8)/t2-,3-/m1/s1;
    AYFVYJQAPQTCCC-PWNYCUMCSA-N    		 C[C@@H](O)[C@@H](N)C(O)=O; C[C@H]([C@H](
    C(=O)O)N)O; O=C(O)C(N)C(O)C; CC(C(C(=O)O
    )N)O; C[CH](O)[CH](N)C(O)=O    		 D-allothreonine
    3409
    2TM
    ZINC000098208273    		 24 C10 H18 N3 O13 P3 InChI=1S/C10H18N3O13P3/c1
    1-6-1-2-13(10(16)12-6)9-8
    (15)7(14)5(25-9)3-24-27(1
    7,18)4-28(19,20)26-29(21,
    22)23/h1-2,5,7-9,14-15H,3
    -4H2,(H,17,18)(H,19,20)(H
    2,11,12,16)(H2,21,22,23)/
    t5-,7-,8-,9-/m1/s1;
    STGUOVSTMBLHFT-ZOQUXTDFSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(CP(=
    O)(O)OP(=O)(O)O)O)O)O; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(
    =O)(O)OP(=O)(O)O)O)O)O; NC1=NC(=O)N(C=C1
    )[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](
    O)(O)=O)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)
    [C@@H]2O[C@H](CO[P](O)(=O)C[P](O)(=O)O[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; O=P(O)(O)OP(
    =O)(O)CP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)
    C(O)C2O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine;
    CMPcPP
    3410
    2TN
    CHEMBL1230004
    DB06987
    ZINC000000014007    		 3 C14 H22 N2 O3 InChI=1S/C14H22N2O3/c1-10
    (2)16-8-12(17)9-19-13-5-3
    -11(4-6-13)7-14(15)18/h3-
    6,10,12,16-17H,7-9H2,1-2H
    3,(H2,15,18)/t12-/m1/s1;
    METKIMKYRPQLGS-GFCCVEGCSA-N    		 O=C(N)Cc1ccc(OCC(O)CNC(C)C)cc1; CC(C)NCC
    (COc1ccc(cc1)CC(=O)N)O; CC(C)NC[CH](O)CO
    c1ccc(CC(N)=O)cc1; CC(C)NC[C@@H](O)COc1c
    cc(CC(N)=O)cc1    		 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE;
    ATENOLOL
    3411
    2TO
    CHEMBL3319549
    ZINC000098208274    		 2 C22 H20 F6 N6 O3 S InChI=1S/C22H20F6N6O3S/c2
    3-21(24,25)20(35,22(26,27
    )28)15-10-17(14-2-1-5-30-
    11-14)19(32-12-15)33-6-8-
    34(9-7-33)38(36,37)16-3-4
    -18(29)31-13-16/h1-5,10-1
    3,35H,6-9H2,(H2,29,31);
    WSCXEOSPTMGMGQ-UHFFFAOYSA-N    		 Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ncc(cc
    3c4cccnc4)C(O)(C(F)(F)F)C(F)(F)F; c1cc(c
    nc1)c2cc(cnc2N3CCN(CC3)S(=O)(=O)c4ccc(nc
    4)N)C(C(F)(F)F)(C(F)(F)F)O; O=S(=O)(c1cc
    c(nc1)N)N4CCN(c2ncc(cc2c3cccnc3)C(O)(C(F
    )(F)F)C(F)(F)F)CC4    		 2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
    3412
    2TP
    ZINC000016051850    		 2 C12 H19 N4 O8 P2 S InChI=1S/C12H18N4O8P2S/c1
    -8-11(3-4-23-26(21,22)24-
    25(18,19)20)27-7-16(8)6-1
    0-5-13-9(2)14-12(10)15-17
    /h5,7H,3-4,6H2,1-2H3,(H4-
    ,13,14,15,17,18,19,20,21,
    22)/p+1;
    YVLOFEOVSMJZTD-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)
    =O)c2C)c(NO)n1; O=P(O)(O)OP(=O)(O)OCCc1s
    c[n+](c1C)Cc2c(nc(nc2)C)NO; Cc1c(sc[n+]1
    Cc2cnc(nc2NO)C)CCOP(=O)(O)OP(=O)(O)O; Cc
    1c(sc[n+]1Cc2cnc(nc2NO)C)CCO[P@](=O)(O)O
    P(=O)(O)O; Cc1ncc(C[n+]2csc(CCO[P@@](O)(
    =O)O[P](O)(O)=O)c2C)c(NO)n1    		 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN DIPHOSPHATE
    3413
    2TQ
    ZINC000014619009    		 2 C7 H9 N O3 InChI=1S/C7H9NO3/c9-6-3-4
    -1-2-5(7(10)11)8(4)6/h4-5
    H,1-3H2,(H,10,11)/t4-,5-/
    m0/s1;
    RJPDELAUUYAFTQ-WHFBIAKZSA-N    		 OC(=O)[C@@H]1CC[C@H]2CC(=O)N12; C1CC(N2C
    1CC2=O)C(=O)O; C1C[C@H](N2[C@@H]1CC2=O)C
    (=O)O; OC(=O)[CH]1CC[CH]2CC(=O)N12; O=C(
    O)C2N1C(=O)CC1CC2    		 (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    3414
    2TR    		 2 C20 H22 Cl F N4 O2 InChI=1S/C20H22ClFN4O2/c1
    -26(2)19(28)14-13(23)4-3-
    11(17(14)22)12-8-24-18-15
    (16(12)21)20(9-25-18)6-5-
    10(27)7-20/h3-4,8,10,27H,
    5-7,9,23H2,1-2H3,(H,24,25
    )/t10-,20-/m1/s1;
    PUEWEJKMMMXQTR-CFMSYZGJSA-N    		 CN(C)C(=O)c1c(ccc(c1F)c2cnc3c(c2Cl)C4(CC
    C(C4)O)CN3)N; CN(C)C(=O)c1c(ccc(c1F)c2cn
    c3c(c2Cl)[C@@]4(CC[C@H](C4)O)CN3)N; CN(C
    )C(=O)c1c(N)ccc(c1F)c2cnc3NC[C]4(CC[CH](
    O)C4)c3c2Cl; CN(C)C(=O)c1c(N)ccc(c1F)c1c
    nc2NCC3(CCC(O)C3)c2c1Cl; CN(C)C(=O)c1c(N
    )ccc(c1F)c2cnc3NC[C@]4(CC[C@@H](O)C4)c3c
    2Cl    		 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide
    3415
    2TS
    CHEMBL1229260
    ZINC000039196557    		 2 C26 H36 Cl N7 O4 S InChI=1S/C26H36ClN7O4S/c2
    7-21-11-10-19(15-28)20(14
    -21)16-32-24(35)23-9-5-13
    -34(23)25(36)22(8-4-12-31
    -26(29)30)33-39(37,38)17-
    18-6-2-1-3-7-18/h1-3,6-7,
    10-11,14,22-23,33H,4-5,8-
    9,12-13,15-17,28H2,(H,32,
    35)(H4,29,30,31)/t22-,23+
    /m1/s1;
    MWLLGEVAEDIFRC-PKTZIBPZSA-N    		 O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=
    O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3; NCc1ccc
    (Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC
    CNC(N)=N)N[S](=O)(=O)Cc3ccccc3; [H]/N=C(
    \N)/NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2c
    c(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3; NCc1ccc
    (Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(
    N)=N)N[S](=O)(=O)Cc3ccccc3; c1ccc(cc1)CS
    (=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)N
    Cc3cc(ccc3CN)Cl    		 (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide;
    (S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-chloro-benzylamide
    3416
    2TT
    ZINC000098208275    		 2 C16 H14 Cl N3 O2 InChI=1S/C16H14ClN3O2/c17
    -13-4-2-1-3-12(13)16(22)1
    9-11-7-8-18-14(9-11)20-15
    (21)10-5-6-10/h1-4,7-10H,
    5-6H2,(H2,18,19,20,21,22);
    BZYFIAMMQPKLOE-UHFFFAOYSA-N    		 Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2; c
    1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
    ; O=C(Nc1nccc(c1)NC(=O)c2ccccc2Cl)C3CC3    		 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
    3417
    2TU
    ZINC000004501448    		 3 C9 H12 N2 O5 S InChI=1S/C9H12N2O5S/c12-3
    -4-6(14)7(15)8(16-4)11-2-
    1-5(13)10-9(11)17/h1-2,4,
    6-8,12,14-15H,3H2,(H,10,1
    3,17)/t4-,6-,7-,8-/m1/s1;
    GJTBSTBJLVYKAU-XVFCMESISA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=
    O)NC2=S; OC[CH]1O[CH]([CH](O)[CH]1O)N2C=
    CC(=O)NC2=S; C1=CN(C(=S)NC1=O)C2C(C(C(O2
    )CO)O)O; C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([
    C@@H]([C@H](O2)CO)O)O; O=C1NC(=S)N(C=C1)
    C2OC(C(O)C2O)CO    		 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one;
    2-thiouridine
    3418
    2TV
    ZINC000098208276    		 2 C11 H12 N2 O6 S InChI=1S/C11H12N2O6S/c1-6
    (16)19-3-7-4-20-10(8(2-14
    )12-5-15)13-9(7)11(17)18/
    h2-3,5,8,10H,4H2,1H3,(H,1
    2,15)(H,17,18)/b7-3+/t8-,
    10-/m1/s1;
    FUAVSDQKXSFRBB-WPGHDDCOSA-N    		 CC(=O)OC=C1CSC(N=C1C(=O)O)C(C=O)NC=O; CC
    (=O)O/C=C/1\CSC(N=C1C(=O)O)C(C=O)NC=O; C
    C(=O)OC=C1CS[CH](N=C1C(O)=O)[CH](NC=O)C=
    O; CC(=O)O\C=C1/CS[C@@H](N=C1C(O)=O)[C@H
    ](NC=O)C=O; O=CC(NC=O)C1N=C(\C(=C\OC(=O)
    C)CS1)C(=O)O    		 (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    N-formyl 7-aminocephalosporanic acid, bound form
    3419
    2TW
    CHEMBL3233140    		 3 C27 H31 Cl2 N O6 S InChI=1S/C27H31Cl2NO6S/c1
    -27(2,3)37(34,35)15-21(16
    -7-8-16)30-24(17-9-11-19(
    28)12-10-17)25(18-5-4-6-2
    0(29)13-18)36-22(26(30)33
    )14-23(31)32/h4-6,9-13,16
    ,21-22,24-25H,7-8,14-15H2
    ,1-3H3,(H,31,32)/t21-,22-
    ,24-,25-/m1/s1;
    ZTMSSDQFJNEUNG-WMMXXEOUSA-N    		 CC(C)(C)S(=O)(=O)CC(C1CC1)N2C(C(OC(C2=O)
    CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl; CC(C)
    (C)S(=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](
    O[C@@H](C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(
    cc4)Cl; CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N
    2[CH]([CH](O[CH](CC(O)=O)C2=O)c3cccc(Cl)
    c3)c4ccc(Cl)cc4; Clc1cccc(c1)C3OC(C(=O)N
    (C3c2ccc(Cl)cc2)C(C4CC4)CS(=O)(=O)C(C)(C
    )C)CC(=O)O; CC(C)(C)[S](=O)(=O)C[C@H](C1
    CC1)N2[C@@H]([C@H](O[C@H](CC(O)=O)C2=O)c
    3cccc(Cl)c3)c4ccc(Cl)cc4    		 [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
    3420
    2TX
    ZINC000004095521    		 2 C30 H50 O InChI=1S/C30H50O/c1-24(2)
    14-11-17-27(5)20-12-18-25
    (3)15-9-10-16-26(4)19-13-
    21-28(6)22-23-29-30(7,8)3
    1-29/h14-16,20-21,29H,9-1
    3,17-19,22-23H2,1-8H3/b25
    -15+,26-16+,27-20+,28-21+
    /t29-/m0/s1;
    QYIMSPSDBYKPPY-RSKUXYSASA-N    		 CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)C
    C[CH]1OC1(C)C; CC(C)=CCCC(/C)=C/CCC(/C)=
    C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(C)C;
    CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O
    1)(C)C)C)C)C; CC(=CCC/C(=C/CC/C(=C/CC/C=
    C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C
    )C; O1C(C)(C)C1CCC(=C\CCC(=C/CC\C=C(/C)C
    C\C=C(/C)CC\C=C(/C)C)/C)\C    		 (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane;
    2,3-Oxidosqualene
    3421
    2TY
    DB06988
    ZINC000053683758    		 0 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c18-1
    3(17(22)23)8-12-9-14(16(2
    1)10-15(12)20)19-7-6-11-4
    -2-1-3-5-11/h1-5,7,9-10,1
    3,20-21H,6,8,18H2,(H,22,2
    3)/b19-7+/t13-/m0/s1;
    BSKROLLIUIDPDT-KUJOXMSCSA-N    		 N[C@@H](Cc1cc(N=CCc2ccccc2)c(O)cc1O)C(O)
    =O; c1ccc(cc1)C\C=N\c2cc(c(cc2O)O)C[C@@H
    ](C(=O)O)N; c1ccc(cc1)CC=Nc2cc(c(cc2O)O)
    CC(C(=O)O)N; O=C(O)C(N)Cc2cc(\N=C\Cc1ccc
    cc1)c(O)cc2O; N[CH](Cc1cc(N=CCc2ccccc2)c
    (O)cc1O)C(O)=O    		 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE
    3422
    2TZ
    CHEMBL3233130
    ZINC000098208281    		 3 C26 H31 Cl2 N O6 S InChI=1S/C26H31Cl2NO6S/c1
    -5-20(15-36(33,34)26(2,3)
    4)29-23(16-9-11-18(27)12-
    10-16)24(17-7-6-8-19(28)1
    3-17)35-21(25(29)32)14-22
    (30)31/h6-13,20-21,23-24H
    ,5,14-15H2,1-4H3,(H,30,31
    )/t20-,21+,23+,24+/m0/s1;
    UQONPZNBMIQADI-XWVZOOPGSA-N    		 Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C
    (CC)CS(=O)(=O)C(C)(C)C)CC(=O)O; CC[CH](C
    [S](=O)(=O)C(C)(C)C)N1[CH]([CH](O[CH](CC
    (O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3; CC
    [C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@
    H](O[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3cc
    c(Cl)cc3; CC[C@@H](CS(=O)(=O)C(C)(C)C)N1
    [C@@H]([C@H](O[C@@H](C1=O)CC(=O)O)c2cccc
    (c2)Cl)c3ccc(cc3)Cl; CCC(CS(=O)(=O)C(C)(
    C)C)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c
    3ccc(cc3)Cl    		 [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
    3423
    2U0
    CHEMBL3236357    		 1 C33 H37 Cl2 F N2 O5 S2 InChI=1S/C33H37Cl2FN2O5S2
    /c1-32(2,3)45(42,43)18-27
    (19-8-9-19)38-30(21-10-11
    -25(35)26(36)13-21)24(20-
    6-5-7-22(34)12-20)15-33(4
    ,31(38)41)16-28-37-17-23(
    44-28)14-29(39)40/h5-7,10
    -13,17,19,24,27,30H,8-9,1
    4-16,18H2,1-4H3,(H,39,40)
    /t24-,27-,30-,33-/m1/s1;
    HNLHOKSDTBAERS-CWIPYCOQSA-N    		 CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([C
    H](C[C](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc
    (Cl)c4)c5ccc(Cl)c(F)c5; CC1(CC(C(N(C1=O)
    C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)
    Cl)c4cccc(c4)Cl)Cc5ncc(s5)CC(=O)O; CC(C)
    (C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H
    ](C[C@](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc
    (Cl)c4)c5ccc(Cl)c(F)c5; C[C@@]1(C[C@@H](
    [C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2
    CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)Cc5ncc(
    s5)CC(=O)O; O=S(=O)(C(C)(C)C)CC(N3C(=O)C
    (CC(c1cccc(Cl)c1)C3c2ccc(Cl)c(F)c2)(Cc4n
    cc(s4)CC(=O)O)C)C5CC5    		 (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
    3424
    2U1
    CHEMBL3236665
    ZINC000098208283    		 1 C33 H36 Cl2 N2 O6 S InChI=1S/C33H36Cl2N2O6S/c
    1-32(2,3)44(41,42)19-27(2
    0-8-9-20)37-28(21-10-13-2
    4(34)14-11-21)29(22-6-5-7
    -25(35)16-22)43-33(4,31(3
    7)40)17-26-15-12-23(18-36
    -26)30(38)39/h5-7,10-16,1
    8,20,27-29H,8-9,17,19H2,1
    -4H3,(H,38,39)/t27-,28-,2
    9-,33+/m1/s1;
    OTQRFDJHHZHHNT-LNHQPZRBSA-N    		 CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]
    ([C@H](O[C@@](C)(Cc3ccc(cn3)C(O)=O)C2=O)
    c4cccc(Cl)c4)c5ccc(Cl)cc5; O=C(O)c1ccc(n
    c1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)
    CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C; C[C@@
    ]1(C(=O)N([C@@H]([C@H](O1)c2cccc(c2)Cl)c
    3ccc(cc3)Cl)[C@H](CS(=O)(=O)C(C)(C)C)C4C
    C4)Cc5ccc(cn5)C(=O)O; CC1(C(=O)N(C(C(O1)
    c2cccc(c2)Cl)c3ccc(cc3)Cl)C(CS(=O)(=O)C(
    C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O; CC(C)(C)
    [S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[C](
    C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c
    5ccc(Cl)cc5    		 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
    3425
    2U2
    ZINC000098208284    		 1 C19 H20 N6 O11 S InChI=1S/C19H20N6O11S/c20
    -19-22-12(8-37-19)16(24-3
    6-7-10-3-13(27)14(28)4-25
    (10)34)17(31)21-9(5-26)6-
    35-23-11(18(32)33)1-2-15(
    29)30/h3-5,8-9,28,34H,1-2
    ,6-7H2,(H2,20,22)(H,21,31
    )(H,29,30)(H,32,33)/b23-1
    1+,24-16-/t9-/m1/s1;
    OZMUGJSDFUATCG-ROWSSYOJSA-N    		 Nc1scc(n1)/C(=N/OCC2=CC(=O)C(=CN2O)O)C(=
    O)N[C@@H](CO/N=C(CCC(O)=O)/C(O)=O)C=O; O
    =C(O)\C(=N\OCC(C=O)NC(=O)C(=N\OCC1=CC(=O
    )C(O)=CN1O)/c2nc(sc2)N)CCC(=O)O; c1c(nc(
    s1)N)/C(=N/OCC2=CC(=O)C(=CN2O)O)/C(=O)N[
    C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C=O; c1c(
    nc(s1)N)C(=NOCC2=CC(=O)C(=CN2O)O)C(=O)NC
    (CON=C(CCC(=O)O)C(=O)O)C=O; Nc1scc(n1)C(
    =NOCC2=CC(=O)C(=CN2O)O)C(=O)N[CH](CON=C(
    CCC(O)=O)C(O)=O)C=O    		 (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
    3426
    2U3
    ZINC000098208285    		 1 C16 H22 N6 O10 S2 InChI=1S/C16H22N6O10S2/c1
    -16(2,21-32-34(28,29)30)1
    2(5-23)19-14(26)13(9-7-33
    -15(17)18-9)20-31-6-8-3-1
    0(24)11(25)4-22(8)27/h3-4
    ,7,12,21,23,25,27H,5-6H2,
    1-2H3,(H2,17,18)(H,19,26)
    (H,28,29,30)/b20-13-/t12-
    /m1/s1;
    QMZQKUCWCIHLQP-IDJNSLICSA-N    		 CC(C)(NO[S](O)(=O)=O)[CH](CO)NC(=O)C(=NO
    CC1=CC(=O)C(=CN1O)O)c2csc(N)n2; CC(C)(C(
    CO)NC(=O)C(=NOCC1=CC(=O)C(=CN1O)O)c2csc(
    n2)N)NOS(=O)(=O)O; CC(C)([C@@H](CO)NC(=O
    )/C(=N\OCC1=CC(=O)C(=CN1O)O)/c2csc(n2)N)
    NOS(=O)(=O)O; CC(C)(NO[S](O)(=O)=O)[C@@H
    ](CO)NC(=O)C(=N/OCC1=CC(=O)C(=CN1O)O)\c2
    csc(N)n2; O=S(=O)(O)ONC(C)(C)C(NC(=O)C(=
    N\OCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CO    		 (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
    3427
    2U4
    ZINC000098208286    		 1 C25 H24 N6 O14 S InChI=1S/C25H24N6O14S/c1-
    25(2,23(42)43)45-30-17(13
    -8-46-24(26)28-13)18(35)2
    7-9(6-32)7-44-29-12(21(38
    )39)5-14(22(40)41)31-19(3
    6)10-3-15(33)16(34)4-11(1
    0)20(31)37/h3-4,6,8-9,14,
    33-34H,5,7H2,1-2H3,(H2,26
    ,28)(H,27,35)(H,38,39)(H,
    40,41)(H,42,43)/b29-12+,3
    0-17-/t9-,14+/m1/s1;
    VQOKWLNYKDCOTA-RCFVXGSMSA-N    		 CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C
    @@H](CO/N=C(\C[C@@H](C(=O)O)N2C(=O)c3cc(
    c(cc3C2=O)O)O)/C(=O)O)C=O; CC(C)(ON=C(C(
    =O)N[CH](CON=C(C[CH](N1C(=O)c2cc(O)c(O)c
    c2C1=O)C(O)=O)C(O)=O)C=O)c3csc(N)n3)C(O)
    =O; O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC
    (=N\OCC(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c
    3nc(sc3)N)/C(=O)O; CC(C)(O\N=C(C(=O)N[C@
    @H](CO/N=C(C[C@H](N1C(=O)c2cc(O)c(O)cc2C
    1=O)C(O)=O)/C(O)=O)C=O)\c3csc(N)n3)C(O)=
    O; CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(
    CON=C(CC(C(=O)O)N2C(=O)c3cc(c(cc3C2=O)O)
    O)C(=O)O)C=O    		 (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
    3428
    2U5
    CHEMBL3236356
    ZINC000098208287    		 1 C34 H38 Cl2 N2 O5 S InChI=1S/C34H38Cl2N2O5S/c
    1-33(2,3)44(42,43)20-29(2
    1-8-9-21)38-30(22-10-13-2
    5(35)14-11-22)28(23-6-5-7
    -26(36)16-23)18-34(4,32(3
    8)41)17-27-15-12-24(19-37
    -27)31(39)40/h5-7,10-16,1
    9,21,28-30H,8-9,17-18,20H
    2,1-4H3,(H,39,40)/t28-,29
    -,30-,34+/m1/s1;
    PNBIDSMJDDJULQ-JCUDBWTNSA-N    		 CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2C
    C2)c3ccc(cc3)Cl)c4cccc(c4)Cl)Cc5ccc(cn5)
    C(=O)O; CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)
    N2[C@@H]([C@H](C[C@](C)(Cc3ccc(cn3)C(O)=
    O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5; C[C@@]
    1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C
    (C)(C)C)C2CC2)c3ccc(cc3)Cl)c4cccc(c4)Cl)
    Cc5ccc(cn5)C(=O)O; CC(C)(C)[S](=O)(=O)C[
    CH](C1CC1)N2[CH]([CH](C[C](C)(Cc3ccc(cn3
    )C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5;
    O=C(O)c1ccc(nc1)CC5(C(=O)N(C(CS(=O)(=O)C
    (C)(C)C)C2CC2)C(c3ccc(Cl)cc3)C(c4cccc(Cl
    )c4)C5)C    		 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
    3429
    2U6
    CHEMBL3233049
    ZINC000098208288    		 1 C33 H36 Cl2 N2 O6 S InChI=1S/C33H36Cl2N2O6S/c
    1-32(2,3)44(41,42)19-27(2
    0-8-9-20)37-28(21-10-13-2
    4(34)14-11-21)29(22-6-5-7
    -25(35)16-22)43-33(4,31(3
    7)40)17-26-15-12-23(18-36
    -26)30(38)39/h5-7,10-16,1
    8,20,27-29H,8-9,17,19H2,1
    -4H3,(H,38,39)/t27-,28-,2
    9-,33-/m1/s1;
    OTQRFDJHHZHHNT-OZLMZZSTSA-N    		 C[C@]1(C(=O)N([C@@H]([C@H](O1)c2cccc(c2)
    Cl)c3ccc(cc3)Cl)[C@H](CS(=O)(=O)C(C)(C)C
    )C4CC4)Cc5ccc(cn5)C(=O)O; O=C(O)c1ccc(nc
    1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)C
    S(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C; CC1(C(
    =O)N(C(C(O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)C(
    CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O
    )O; CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C
    @@H]([C@H](O[C@](C)(Cc3ccc(cn3)C(O)=O)C2
    =O)c4cccc(Cl)c4)c5ccc(Cl)cc5; CC(C)(C)[S
    ](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[C](C)
    (Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5c
    cc(Cl)cc5    		 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
    3430
    2U7
    CHEMBL3236666
    ZINC000098208289    		 3 C26 H31 Cl2 N O6 S InChI=1S/C26H31Cl2NO6S/c1
    -5-20(15-36(33,34)26(2,3)
    4)29-23(16-9-11-18(27)12-
    10-16)24(17-7-6-8-19(28)1
    3-17)35-21(25(29)32)14-22
    (30)31/h6-13,20-21,23-24H
    ,5,14-15H2,1-4H3,(H,30,31
    )/t20-,21-,23+,24+/m0/s1;
    UQONPZNBMIQADI-NEUULRRLSA-N    		 Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C
    (CC)CS(=O)(=O)C(C)(C)C)CC(=O)O; CC[CH](C
    [S](=O)(=O)C(C)(C)C)N1[CH]([CH](O[CH](CC
    (O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3; CC
    [C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H]
    (O[C@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(
    cc3)Cl; CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1
    [C@@H]([C@H](O[C@@H](CC(O)=O)C1=O)c2cccc
    (Cl)c2)c3ccc(Cl)cc3; CCC(CS(=O)(=O)C(C)(
    C)C)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c
    3ccc(cc3)Cl    		 [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
    3431
    2U8
    CHEMBL3087515
    DB13004
    ZINC000003817189    		 1 C19 H23 N O3 InChI=1S/C19H23NO3/c1-14-
    5-3-6-15(13-14)8-11-19(22
    )10-4-7-17-16(19)9-12-20(
    17)18(21)23-2/h3,5-6,13,1
    6-17,22H,4,7,9-10,12H2,1-
    2H3/t16-,17-,19-/m1/s1;
    ZFPZEYHRWGMJCV-ZHALLVOQSA-N    		 COC(=O)N1CC[CH]2[CH]1CCC[C]2(O)C#Cc3cccc
    (C)c3; Cc1cccc(c1)C#CC2(CCCC3C2CCN3C(=O)
    OC)O; Cc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@
    H]2CCN3C(=O)OC)O; O=C(OC)N3C2CCCC(O)(C#C
    c1cccc(c1)C)C2CC3; COC(=O)N1CC[C@@H]2[C@
    H]1CCC[C@@]2(O)C#Cc3cccc(C)c3    		 Mavoglurant;
    methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate
    3432
    2U9
    ZINC000008734310    		 2 C16 H18 N2 O4 S2 InChI=1S/C16H18N2O4S2/c1-
    11-2-4-13(5-3-11)22-8-15-
    18-14(9-23-15)16(19)17-12
    -6-7-24(20,21)10-12/h2-5,
    9,12H,6-8,10H2,1H3,(H,17,
    19)/t12-/m0/s1;
    VINDBUONEPJWMV-LBPRGKRZSA-N    		 Cc1ccc(cc1)OCc2nc(cs2)C(=O)N[C@H]3CCS(=O
    )(=O)C3; Cc1ccc(OCc2scc(n2)C(=O)N[CH]3CC
    [S](=O)(=O)C3)cc1; Cc1ccc(cc1)OCc2nc(cs2
    )C(=O)NC3CCS(=O)(=O)C3; O=S3(=O)CCC(NC(=
    O)c1nc(sc1)COc2ccc(cc2)C)C3; Cc1ccc(OCc2
    scc(n2)C(=O)N[C@H]3CC[S](=O)(=O)C3)cc1    		 N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
    3433
    2UA
    ZINC000098208290    		 0 C12 H20 N2 O2 InChI=1S/C12H20N2O2/c13-1
    0(3-4-11(15)8-1-2-8)7-9-5
    -6-14-12(9)16/h8-10H,1-7,
    13H2,(H,14,16)/t9-,10+/m0
    /s1;
    HBVSUDZBPRBVRU-VHSXEESVSA-N    		 C1CNC(=O)[C@@H]1C[C@@H](CCC(=O)C2CC2)N;
    C1CC1C(=O)CCC(CC2CCNC2=O)N; N[CH](CCC(=O
    )C1CC1)C[CH]2CCNC2=O; O=C1NCCC1CC(N)CCC(
    =O)C2CC2; N[C@H](CCC(=O)C1CC1)C[C@@H]2CC
    NC2=O    		 (3S)-3-[(2R)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolidin-2-one
    3434
    2UB
    ZINC000100535442    		 2 C9 H7 Cl O2 S InChI=1S/C9H7ClO2S/c10-7-
    3-1-6(2-4-7)5-8(13)9(11)1
    2/h1-5,13H,(H,11,12)/b8-5
    +;
    VYZXSVKKNPHGGV-VMPITWQZSA-N    		 c1cc(ccc1C=C(C(=O)O)S)Cl; OC(=O)C(S)=Cc1
    ccc(Cl)cc1; c1cc(ccc1/C=C(\C(=O)O)/S)Cl;
    OC(=O)\C(S)=C/c1ccc(Cl)cc1; Clc1ccc(\C=
    C(\S)C(=O)O)cc1    		 (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
    3435
    2UC
    ZINC000098208291    		 0 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-1
    0(12)13-6-8-3-1-2-7(4-8)5
    -9(14)15/h1-4H,5-6H2,(H,1
    4,15)(H4,11,12,13);
    XHTIUEPLCYCGAY-UHFFFAOYSA-N    		 NC(=N)NCc1cccc(CC(O)=O)c1; [H]/N=C(\N)/N
    Cc1cccc(c1)CC(=O)O; O=CCc1cccc(c1)CNC(=[
    N@H])N; c1cc(cc(c1)CNC(=N)N)CC(=O)O    		 1-[3-(2-oxoethyl)benzyl]guanidine
    3436
    2UD
    ZINC000098208292    		 2 C11 H8 Br N O2 S InChI=1S/C11H8BrNO2S/c12-
    7-1-2-9-8(4-7)6(5-13-9)3-
    10(16)11(14)15/h1-2,4-5,1
    3H,3H2,(H,14,15);
    XFDKQHURWNNDLG-UHFFFAOYSA-N    		 OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12; O=C(O)
    C(=S)Cc2c1cc(Br)ccc1nc2; c1cc2c(cc1Br)c(
    c[nH]2)CC(=S)C(=O)O    		 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
    3437
    2UE
    ZINC000199869040    		 0 C10 H13 N3 O InChI=1S/C10H13N3O/c11-10
    (12)13-7-9-3-1-8(2-4-9)5-
    6-14/h1-4,6H,5,7H2,(H4,11
    ,12,13);
    WROOZSBPXWOIKA-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCc1ccc(cc1)CC=O; c1cc(ccc1C
    C=O)CNC(=N)N; C(c1ccc(cc1)CNC(N)=[N@H])C
    =O; NC(=N)NCc1ccc(CC=O)cc1    		 1-[4-(2-oxoethyl)benzyl]guanidine
    3438
    2UF
    DB04304
    ZINC000003869787    		 3 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3+,4-,5-/m0/s1;
    RGHNJXZEOKUKBD-QTBDOELSSA-N    		 C(C(C(C(C(C(=O)O)O)O)O)O)O; C([C@@H]([C@
    H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O; OC[CH
    ](O)[CH](O)[CH](O)[CH](O)C(O)=O; OC[C@H]
    (O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O; O=C(
    O)C(O)C(O)C(O)C(O)CO    		 L-gulonate
    3439
    2UG
    CHEMBL3781415
    ZINC000203692125    		 1 C17 H17 N7 InChI=1S/C17H17N7/c18-16-
    21-10-13(15(23-16)9-11-1-
    2-11)14-5-8-20-17(24-14)2
    2-12-3-6-19-7-4-12/h3-8,1
    0-11H,1-2,9H2,(H2,18,21,2
    3)(H,19,20,22,24);
    XXSDLQLNIVFIJI-UHFFFAOYSA-N    		 n1c(ccnc1Nc2ccncc2)c3cnc(nc3CC4CC4)N; Nc
    1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3; c1
    cnccc1Nc2nccc(n2)c3cnc(nc3CC4CC4)N    		 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
    3440
    2UH
    ZINC000098208293    		 1 C16 H26 N6 O12 P2 InChI=1S/C16H26N6O12P2/c1
    -2-9(23)17-4-3-5-18-16-20
    -13-10(14(26)21-16)19-7-2
    2(13)15-12(25)11(24)8(33-
    15)6-32-36(30,31)34-35(27
    ,28)29/h7-8,11-12,15,24-2
    5H,2-6H2,1H3,(H,17,23)(H,
    30,31)(H2,27,28,29)(H2,18
    ,20,21,26)/t8-,11-,12-,15
    -/m1/s1;
    CGASFCBZSMWGLJ-PMXXHBEXSA-N    		 CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[C@@H]3O
    [C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)
    [C@H]3O; CCC(=O)NCCCNC1=Nc2c(ncn2C3C(C(C
    (O3)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N1; CC
    C(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]
    (CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O;
    CCC(=O)NCCCNC1=Nc2c(ncn2[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)C
    (=O)N1; O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c
    2N=C(NCCCNC(=O)CC)NC1=O)C(O)C3O    		 N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)
    3441
    2UI    		 1 C30 H54 O3 InChI=1S/C30H54O3/c1-20(6
    -8-23(32)14-17-31)25-10-1
    1-26-24-9-7-22-18-21(19-2
    8(2,3)33)12-15-29(22,4)27
    (24)13-16-30(25,26)5/h20-
    27,31-33H,6-19H2,1-5H3/t2
    0-,21-,22-,23-,24+,25-,26
    +,27+,29+,30-/m1/s1;
    BELGEHMGZKEZEK-JSCSUZHRSA-N    		 C[C@H](CC[C@H](CCO)O)[C@H]1CC[C@@H]2[C@@
    ]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](
    C4)CC(C)(C)O)C)C; CC(CCC(CCO)O)C1CCC2C1(
    CCC3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C; C[CH]
    (CC[CH](O)CCO)[CH]1CC[CH]2[CH]3CC[CH]4C[
    CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O; C[
    C@H](CC[C@@H](O)CCO)[C@H]1CC[C@H]2[C@@H]
    3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]
    12C)CC(C)(C)O    		 (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol;
    CAR-R
    3442
    2UJ
    ZINC000098208294    		 1 C16 H27 N6 O15 P3 InChI=1S/C16H27N6O15P3/c1
    -2-9(23)17-4-3-5-18-16-20
    -13-10(14(26)21-16)19-7-2
    2(13)15-12(25)11(24)8(35-
    15)6-34-39(30,31)37-40(32
    ,33)36-38(27,28)29/h7-8,1
    1-12,15,24-25H,2-6H2,1H3,
    (H,17,23)(H,30,31)(H,32,3
    3)(H2,27,28,29)(H2,18,20,
    21,26)/t8-,11-,12-,15-/m1
    /s1;
    KIAPQLNGDDMAAR-PMXXHBEXSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2
    c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O; CCC(=O
    )NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)
    [C@H]3O)c2N1; CCC(=O)NCCCNC1=NC(=O)c2c(n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)O)O)N1; CCC(=O)N
    CCCNC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)
    c2N1; CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C
    (C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)
    O)N1    		 N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)
    3443
    2UK
    ZINC000098208295    		 4 C16 H28 N7 O14 P3 InChI=1S/C16H28N7O14P3/c1
    -2-9(24)17-4-3-5-18-16-20
    -13-10(14(27)21-16)19-7-2
    3(13)15-12(26)11(25)8(36-
    15)6-35-40(33,34)37-39(31
    ,32)22-38(28,29)30/h7-8,1
    1-12,15,25-26H,2-6H2,1H3,
    (H,17,24)(H,33,34)(H2,18,
    20,21,27)(H4,22,28,29,30,
    31,32)/t8-,11-,12-,15-/m1
    /s1;
    LHAYDHMOTPXJDJ-PMXXHBEXSA-N    		 CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C(C(C(O
    3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N1;
    CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(
    =O)(O)O)O)O)O)N1; CCC(=O)NCCCNC1=NC(=O)c
    2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N
    [P](O)(O)=O)[CH](O)[CH]3O)c2N1; O=P(O)(O
    )NP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC
    2=O)NCCCNC(=O)CC)C(O)C3O; CCC(=O)NCCCNC1
    =NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O
    [P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O)
    c2N1    		 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine
    3444
    2UL
    CHEMBL2326847
    ZINC000205602656    		 8 C17 H19 B N2 O5 InChI=1S/C17H19BN2O5/c19-
    15(12-6-2-1-3-7-12)16(21)
    20-14(18(24)25)10-11-5-4-
    8-13(9-11)17(22)23/h1-9,1
    4-15,24-25H,10,19H2,(H,20
    ,21)(H,22,23)/t14-,15+/m0
    /s1;
    WMZXFYUXEUIIHA-LSDHHAIUSA-N    		 B(C(Cc1cccc(c1)C(=O)O)NC(=O)C(c2ccccc2)N
    )(O)O; B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[
    C@@H](c2ccccc2)N)(O)O; N[C@@H](C(=O)N[C@
    @H](Cc1cccc(c1)C(O)=O)B(O)O)c2ccccc2; O=
    C(O)c1cccc(c1)CC(B(O)O)NC(=O)C(N)c2ccccc
    2; N[CH](C(=O)N[CH](Cc1cccc(c1)C(O)=O)B(
    O)O)c2ccccc2    		 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
    3445
    2UN
    CHEMBL379000
    DB06989
    ZINC000016052091    		 2 C19 H21 N O7 S InChI=1S/C19H21NO7S/c1-26
    -17(21)19(18(22)27-2,12-1
    4-6-4-3-5-7-14)13-15-8-10
    -16(11-9-15)20-28(23,24)2
    5/h3-11,20H,12-13H2,1-2H3
    ,(H,23,24,25);
    SUACYXRSGYYBGT-UHFFFAOYSA-N    		 COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O
    )cc2)C(=O)OC; O=S(=O)(O)Nc1ccc(cc1)CC(C(
    =O)OC)(C(=O)OC)Cc2ccccc2; COC(=O)C(Cc1cc
    ccc1)(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)OC    		 {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
    3446
    2UO
    CHEMBL54440
    DB06693
    ZINC000003833876    		 1 C23 H34 O5 InChI=1S/C23H34O5/c1-4-14
    (2)23(26)28-20-7-5-6-16-9
    -8-15(3)19(22(16)20)11-10
    -18-12-17(24)13-21(25)27-
    18/h6,8-9,14-15,17-20,22,
    24H,4-5,7,10-13H2,1-3H3/t
    14-,15-,17+,18+,19-,20-,2
    2-/m0/s1;
    AJLFOPYRIVGYMJ-INTXDZFKSA-N    		 CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(
    CC(=O)O3)O; CC[C@H](C)C(=O)O[C@H]1CCC=C2
    C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=
    O)O3)[C@@H]12; CC[C@H](C)C(=O)O[C@H]1CCC
    =C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C
    @H](CC(=O)O3)O; CC[CH](C)C(=O)O[CH]1CCC=
    C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)O3
    )[CH]12    		 Mevastatin, Compactin;
    (1S,7S,8S,8aR)-8-{2-[(2R,4R,6R)-4,6-dihydroxytetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen- 1-yl (2S)-2-methylbutanoate
    3447
    2UP
    CHEMBL105171
    ZINC000001442764    		 2 C11 H10 N2 InChI=1S/C11H10N2/c12-11(
    13)10-6-5-8-3-1-2-4-9(8)7
    -10/h1-7H,(H3,12,13);
    URXJHZXEUUFNKM-UHFFFAOYSA-N    		 NC(=N)c1ccc2ccccc2c1; c1ccc2cc(ccc2c1)C(
    =N)N; [N@H]=C(N)c2ccc1c(cccc1)c2; [H]/N=
    C(\c1ccc2ccccc2c1)/N    		 naphthalene-2-carboximidamide
    3448
    2UQ    		 3 C13 H12 N4 O InChI=1S/C13H12N4O/c14-6-
    12-15-8-11(9-16-12)13(18)
    17-7-10-4-2-1-3-5-10/h1-6
    ,8-9,14H,7H2,(H,17,18)/b1
    4-6+;
    LOHVEJATQLMRBB-MKMNVTDBSA-N    		 [H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2; N=Cc1
    ncc(cn1)C(=O)NCc2ccccc2; c1ccc(cc1)CNC(=
    O)c2cnc(nc2)C=N; O=C(c1cnc(nc1)C=[N@H])N
    Cc2ccccc2    		 N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
    3449
    2UR
    CHEMBL3290460
    ZINC000098208297    		 1 C10 H10 F N O2 InChI=1S/C10H10FNO2/c1-5-
    2-6-3-7(11)4-8(10(12)13)9
    (6)14-5/h3-5H,2H2,1H3,(H2
    ,12,13)/t5-/m1/s1;
    ZPHKBVTUIABAIO-RXMQYKEDSA-N    		 C[CH]1Cc2cc(F)cc(C(N)=O)c2O1; C[C@@H]1Cc
    2cc(cc(c2O1)C(=O)N)F; C[C@@H]1Cc2cc(F)cc
    (C(N)=O)c2O1; CC1Cc2cc(cc(c2O1)C(=O)N)F;
    Fc2cc1c(OC(C1)C)c(c2)C(=O)N    		 (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
    3450
    2US
    CHEMBL3290477
    ZINC000098208298    		 1 C16 H11 N O5 InChI=1S/C16H11NO5/c17-16
    (21)11-3-1-2-10-14(20)13(
    22-15(10)11)6-8-4-5-9(18)
    7-12(8)19/h1-7,18-19H,(H2
    ,17,21)/b13-6-;
    IANCBPDHSPOPRZ-MLPAPPSSSA-N    		 NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(O)cc3
    O; c1cc2c(c(c1)C(=O)N)OC(=Cc3ccc(cc3O)O)
    C2=O; NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(O
    )cc3O; O=C(c3cccc1c3O/C(C1=O)=C\c2ccc(O)
    cc2O)N; c1cc2c(c(c1)C(=O)N)O/C(=C\c3ccc(
    cc3O)O)/C2=O    		 (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
    3451
    2UT
    CHEMBL3290483
    ZINC000098208299    		 1 C22 H22 N2 O5 InChI=1S/C22H22N2O5/c23-2
    2(26)18-3-1-2-17-20(25)19
    (29-21(17)18)14-15-4-6-16
    (7-5-15)28-13-10-24-8-11-
    27-12-9-24/h1-7,14H,8-13H
    2,(H2,23,26)/b19-14-;
    HKLACZHOKMVNEF-RGEXLXHISA-N    		 NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(OCCN4
    CCOCC4)cc3; NC(=O)c1cccc2C(=O)C(Oc12)=Cc
    3ccc(OCCN4CCOCC4)cc3; c1cc2c(c(c1)C(=O)N
    )OC(=Cc3ccc(cc3)OCCN4CCOCC4)C2=O; c1cc2c
    (c(c1)C(=O)N)O/C(=C\c3ccc(cc3)OCCN4CCOCC
    4)/C2=O; O=C1c4cccc(C(=O)N)c4O/C1=C\c3cc
    c(OCCN2CCOCC2)cc3    		 (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
    3452
    2UU
    CHEMBL3126304
    ZINC000098208300    		 10 C30 H23 N O5 S InChI=1S/C30H23NO5S/c1-20
    -11-17-26(27-10-6-5-9-25(
    20)27)21-12-18-28(30(32)3
    3)29(19-21)31-37(34,35)24
    -15-13-23(14-16-24)36-22-
    7-3-2-4-8-22/h2-19,31H,1H
    3,(H,32,33);
    DEQMGQKUTHTLOR-UHFFFAOYSA-N    		 Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4
    ccc(cc4)Oc5ccccc5)C(=O)O; Cc1ccc(c2ccc(C
    (O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)
    c2)c5ccccc15; O=S(=O)(Nc3cc(c2c1ccccc1c(
    cc2)C)ccc3C(=O)O)c5ccc(Oc4ccccc4)cc5    		 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
    3453
    2UV
    CHEMBL3126318    		 2 C16 H16 O3 InChI=1S/C16H16O3/c1-2-3-
    11-4-6-12(7-5-11)13-8-9-1
    5(17)14(10-13)16(18)19/h4
    -10,17H,2-3H2,1H3,(H,18,1
    9);
    UJKHDAKYKWKQAC-UHFFFAOYSA-N    		 O=C(O)c1cc(ccc1O)c2ccc(cc2)CCC; CCCc1ccc
    (cc1)c2ccc(c(c2)C(=O)O)O; CCCc1ccc(cc1)c
    2ccc(O)c(c2)C(O)=O    		 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
    3454
    2UW
    ZINC000098208302    		 2 C17 H13 Cl F3 N3 O3 S2 InChI=1S/C17H13ClF3N3O3S2
    /c1-16(25,17(19,20)21)9-6
    -11(18)15(24-7-9)12-3-5-1
    4(28-12)29(26,27)10-2-4-1
    3(22)23-8-10/h2-8,25H,1H3
    ,(H2,22,23)/t16-/m0/s1;
    KMKJDWRQGUEOJR-INIZCTEOSA-N    		 O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F
    )cc2)c3ccc(nc3)N; C[C](O)(c1cnc(c(Cl)c1)
    c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
    ; C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O
    )(=O)c3ccc(N)nc3)C(F)(F)F; C[C@](c1cc(c(
    nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(
    F)(F)F)O; CC(c1cc(c(nc1)c2ccc(s2)S(=O)(=
    O)c3ccc(nc3)N)Cl)(C(F)(F)F)O    		 (2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
    3455
    2UX
    ZINC000098208303    		 2 C20 H17 F3 N2 O3 S InChI=1S/C20H17F3N2O3S/c1
    -19(26,20(21,22)23)15-6-2
    -13(3-7-15)14-4-8-16(9-5-
    14)29(27,28)17-10-11-18(2
    4)25-12-17/h2-12,26H,1H3,
    (H2,24,25)/t19-/m0/s1;
    XOWBHNIRCZERRH-IBGZPJMESA-N    		 O=S(=O)(c1cnc(N)cc1)c3ccc(c2ccc(cc2)C(O)
    (C)C(F)(F)F)cc3; C[C@](O)(c1ccc(cc1)c2cc
    c(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F; C
    C(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3
    )N)(C(F)(F)F)O; C[C@](c1ccc(cc1)c2ccc(cc
    2)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O; C[C]
    (O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc
    (N)nc3)C(F)(F)F    		 (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol
    3456
    2UY
    ZINC000098208304    		 2 C24 H20 F3 N5 O3 S InChI=1S/C24H20F3N5O3S/c1
    -23(33,24(25,26)27)15-7-1
    0-19(29-13-15)18-9-12-21(
    32-22(18)31-16-5-3-2-4-6-
    16)36(34,35)17-8-11-20(28
    )30-14-17/h2-14,33H,1H3,(
    H2,28,30)(H,31,32)/t23-/m
    0/s1;
    LJCXNEAHAINFGA-QHCPKHFHSA-N    		 C[C@](c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)
    (=O)c4ccc(nc4)N)(C(F)(F)F)O; C[C](O)(c1c
    cc(nc1)c2ccc(nc2Nc3ccccc3)[S](=O)(=O)c4c
    cc(N)nc4)C(F)(F)F; CC(c1ccc(nc1)c2ccc(nc
    2Nc3ccccc3)S(=O)(=O)c4ccc(nc4)N)(C(F)(F)
    F)O; C[C@](O)(c1ccc(nc1)c2ccc(nc2Nc3cccc
    c3)[S](=O)(=O)c4ccc(N)nc4)C(F)(F)F; O=S(
    =O)(c1ccc(nc1)N)c3nc(c(c2ncc(cc2)C(O)(C)
    C(F)(F)F)cc3)Nc4ccccc4    		 (2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
    3457
    2UZ
    ZINC000103524497    		 2 C7 H10 N2 O4 S InChI=1S/C7H10N2O4S/c8-4(
    7(12)13)5-9-3(6(10)11)1-2
    -14-5/h1,4-5,9H,2,8H2,(H,
    10,11)(H,12,13)/t4-,5+/m0
    /s1;
    ILCKCFSUIJSDAX-CRCLSJGQSA-N    		 C1C=C(NC(S1)C(C(=O)O)N)C(=O)O; N[C@@H]([
    C@@H]1NC(=CCS1)C(O)=O)C(O)=O; O=C(O)C(N)
    C1SCC=C(C(=O)O)N1; N[CH]([CH]1NC(=CCS1)C
    (O)=O)C(O)=O    		 (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, hydrolyzed form
    3458
    2V0
    ZINC000103524509    		 1 C8 H12 N2 O4 S InChI=1S/C8H12N2O4S/c1-3-
    2-15-6(4(9)7(11)12)10-5(3
    )8(13)14/h4,6,10H,2,9H2,1
    H3,(H,11,12)(H,13,14)/t4-
    ,6+/m0/s1;
    WFPVQOKEJDXMTD-UJURSFKZSA-N    		 CC1=C(N[CH](SC1)[CH](N)C(O)=O)C(O)=O; CC
    1=C(NC(SC1)C(C(=O)O)N)C(=O)O; CC1=C(N[C@
    H](SC1)[C@@H](C(=O)O)N)C(=O)O; CC1=C(N[C
    @H](SC1)[C@H](N)C(O)=O)C(O)=O; O=C(O)C(N
    )C1SCC(=C(C(=O)O)N1)C    		 (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    7-aminodeacetoxycephalosporanic acid, hydrolyzed form
    3459
    2V1
    ZINC000098208310    		 1 C31 H28 N6 O5 S InChI=1S/C31H28N6O5S/c1-4
    3(40,41)26-11-7-21(8-12-2
    6)30(38)34-25-4-2-3-23(19
    -25)27-20-37-14-13-32-29(
    37)28(35-27)33-24-9-5-22(
    6-10-24)31(39)36-15-17-42
    -18-16-36/h2-14,19-20H,15
    -18H2,1H3,(H,33,35)(H,34,
    38);
    LFFYDKBUCGOOED-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3
    cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3; C
    S(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4
    ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6; O=C(
    c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)
    (=O)C)c2)cn3ccnc34)cc5)N6CCOCC6    		 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
    3460
    2V2
    CHEMBL3665115
    ZINC000059261229    		 1 C27 H29 N5 O3 InChI=1S/C27H29N5O3/c1-16
    -19(17-12-22(30-26(35)28-
    5)25(34)31(6)14-17)8-7-9-
    23(16)32-15-29-21-13-18(2
    7(2,3)4)10-11-20(21)24(32
    )33/h7-15H,1-6H3,(H2,28,3
    0,35);
    MCCQXDYJMDEUOT-UHFFFAOYSA-N    		 O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2c
    c(ccc2C3=O)C(C)(C)C)c4C; Cc1c(cccc1N2C=N
    c3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)
    NC(=O)NC)C; CNC(=O)NC1=CC(=CN(C)C1=O)c2c
    ccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C    		 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
    3461
    2V3
    CHEMBL3352876
    ZINC000068247983    		 1 C36 H37 F N6 O3 InChI=1S/C36H37FN6O3/c1-3
    -41-13-15-42(16-14-41)27-
    9-10-33(38-20-27)39-31-19
    -26(21-40(2)35(31)45)28-5
    -4-6-32(29(28)22-44)43-12
    -11-24-17-25(23-7-8-23)18
    -30(37)34(24)36(43)46/h4-
    6,9-12,17-21,23,44H,3,7-8
    ,13-16,22H2,1-2H3,(H,38,3
    9);
    GOXMNRJCRDHRBQ-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)
    c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7;
    Fc2cc(cc1C=CN(C(=O)c12)c3cccc(c3CO)C=4C
    =C(C(=O)N(C=4)C)Nc6ncc(N5CCN(CC)CC5)cc6)
    C7CC7; CCN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3
    =O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4
    CO)nc2    		 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
    3462
    2V4
    CHEMBL2164969
    ZINC000004654730    		 3 C19 H14 O6 InChI=1S/C19H14O6/c1-19(2
    5)6-8-5-11(21)15-16(13(8)
    12(22)7-19)17(23)9-3-2-4-
    10(20)14(9)18(15)24/h2-5,
    20-21,25H,6-7H2,1H3/t19-/
    m1/s1;
    JJOLHRYZQSDLSA-LJQANCHMSA-N    		 C[C@]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)
    cccc4C(=O)c23; C[C@]1(Cc2cc(c3c(c2C(=O)C
    1)C(=O)c4cccc(c4C3=O)O)O)O; O=C2c4c(C(=O
    )c3c1C(=O)CC(O)(C)Cc1cc(O)c23)cccc4O; CC
    1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O
    )O)O)O; C[C]1(O)CC(=O)c2c(C1)cc(O)c3C(=O
    )c4c(O)cccc4C(=O)c23    		 rabelomycin;
    (3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione
    3463
    2V5    		 2 C29 H41 N7 O5 S InChI=1S/C29H41N7O5S/c1-3
    5-17-19-36(20-18-35)29(38
    )33-26(13-8-21-41-34-28(3
    0)31)27(37)32-24(15-14-23
    -9-4-2-5-10-23)16-22-42(3
    9,40)25-11-6-3-7-12-25/h2
    -7,9-12,16,22,24,26H,8,13
    -15,17-21H2,1H3,(H,32,37)
    (H,33,38)(H4,30,31,34)/t2
    4-,26-/m0/s1;
    DZJHVBWYGRMDSW-AHWVRZQESA-N    		 O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O
    )c2ccccc2)CCc3ccccc3)CCCONC(=[N@H])N; CN
    1CCN(CC1)C(=O)NC(CCCONC(=N)N)C(=O)NC(CCc
    2ccccc2)C=CS(=O)(=O)c3ccccc3; [H]/N=C(\N
    )/NOCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=
    CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C; CN
    1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N
    [C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3cccc
    c3; CN1CCN(CC1)C(=O)N[CH](CCCONC(N)=N)C(
    =O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3cccc
    c3    		 N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
    3464
    2V6
    CHEMBL3289672
    ZINC000098208311    		 3 C14 H7 F8 N5 InChI=1S/C14H7F8N5/c1-5-2
    -9(27-12(23-5)25-11(26-27
    )14(20,21)22)24-6-3-7(15)
    10(8(16)4-6)13(17,18)19/h
    2-4,24H,1H3;
    JEEOGRYTTNEULC-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3
    )F)C(F)(F)F)F; FC(F)(F)c1c(F)cc(cc1F)Nc2
    cc(nc3nc(nn23)C(F)(F)F)C; Cc1cc(Nc2cc(F)
    c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F    		 N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    3465
    2V7
    ZINC000003844038    		 1 C14 H16 O3 InChI=1S/C14H16O3/c1-9(15
    )14(16)12-4-3-11-8-13(17-
    2)6-5-10(11)7-12/h3-9,14-
    16H,1-2H3/t9-,14+/m0/s1;
    CWZNIRHUMZESFD-LKFCYVNXSA-N    		 C[C@@H]([C@H](c1ccc2cc(ccc2c1)OC)O)O; CO
    c1ccc2cc(ccc2c1)[CH](O)[CH](C)O; COc1ccc
    2cc(ccc2c1)[C@H](O)[C@H](C)O; CC(C(c1ccc
    2cc(ccc2c1)OC)O)O; OC(C)C(O)c1ccc2c(c1)c
    cc(OC)c2    		 (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol;
    (6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol, bound form
    3466
    2V8
    CHEMBL3260812
    ZINC000098208312    		 5 C24 H18 Cl2 N2 O2 InChI=1S/C24H18Cl2N2O2/c1
    -14-5-3-7-17(11-14)23-27-
    21(24(29)30)22(16-6-4-8-1
    8(25)12-16)28(23)20-13-19
    (26)10-9-15(20)2/h3-13H,1
    -2H3,(H,29,30);
    UYJZPBBJELZWKZ-UHFFFAOYSA-N    		 Cc1cccc(c1)c2nc(c(n2c3cc(ccc3C)Cl)c4cccc
    (c4)Cl)C(=O)O; Cc1cccc(c1)c2nc(C(O)=O)c(
    n2c3cc(Cl)ccc3C)c4cccc(Cl)c4; Clc4cccc(c
    3c(nc(c1cccc(c1)C)n3c2c(ccc(Cl)c2)C)C(=O
    )O)c4    		 1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
    3467
    2V9
    CHEMBL603469
    ZINC000003781738    		 4 C26 H21 N3 O4 InChI=1S/C26H21N3O4/c1-25
    -26(32,12-30)10-18(33-25)
    28-16-8-4-2-6-13(16)20-21
    -15(11-27-24(21)31)19-14-
    7-3-5-9-17(14)29(25)23(19
    )22(20)28/h2-9,18,30,32H,
    10-12H2,1H3,(H,27,31)/t18
    -,25+,26+/m1/s1;
    UIARLYUEJFELEN-LROUJFHJSA-N    		 CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6
    c8c5C(=O)NC8)(CO)O; C[C@]12O[C@H](C[C@]1
    (O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(
    =O)c58; O=C1NCc2c3c4n(c5ccccc53)C3(C)OC(
    CC3(O)CO)n3c4c(c21)c1ccccc31; C[C]12O[CH
    ](C[C]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c
    6c8CNC(=O)c58; C[C@@]12[C@](C[C@@H](O1)n
    3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)
    (CO)O    		 Lestaurtinib;
    (5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
    3468
    2VA
    ZINC000016051624    		 1 C15 H23 N7 O4 InChI=1S/C15H23N7O4/c1-6(
    2)8(16)14(25)21-9-11(24)7
    (3-23)26-15(9)22-5-20-10-
    12(17)18-4-19-13(10)22/h4
    -9,11,15,23-24H,3,16H2,1-
    2H3,(H,21,25)(H2,17,18,19
    )/t7-,8+,9-,11-,15-/m1/s1;
    UPIKYXOKKJTWAH-QNNFVPKKSA-N    		 CC(C)[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[
    C@H]1n2cnc3c2ncnc3N)CO)O)N; CC(C)[C@H](N
    )C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n
    2cnc3c(N)ncnc23; CC(C)C(C(=O)NC1C(C(OC1n
    2cnc3c2ncnc3N)CO)O)N; CC(C)[CH](N)C(=O)N
    [CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc
    23; O=C(NC3C(O)C(OC3n2cnc1c(ncnc12)N)CO)
    C(N)C(C)C    		 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
    3469
    2VC
    CHEMBL3774432
    ZINC000221806148    		 3 C27 H39 N9 O5 S InChI=1S/C27H39N9O5S/c1-3
    5-15-17-36(18-16-35)27(38
    )33-23(9-5-19-41-34-25(28
    )29)24(37)32-22(11-10-21-
    7-3-2-4-8-21)12-20-42(39,
    40)26-30-13-6-14-31-26/h2
    -4,6-8,12-14,20,22-23H,5,
    9-11,15-19H2,1H3,(H,32,37
    )(H,33,38)(H4,28,29,34)/b
    20-12+/t22-,23-/m0/s1;
    FGWKPELIWHWYFZ-OBYRPWEKSA-N    		 O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O
    )c2ncccn2)CCc3ccccc3)CCCONC(=[N@H])N; [H
    ]/N=C(/N)\NOCCC[C@@H](C(=O)N[C@@H](CCc1c
    cccc1)/C=C/S(=O)(=O)c2ncccn2)NC(=O)N3CCN
    (CC3)C; CN1CCN(CC1)C(=O)N[CH](CCCONC(N)=
    N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3
    ncccn3; CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N
    )=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)
    (=O)c3ncccn3; CN1CCN(CC1)C(=O)NC(CCCONC(
    =N)N)C(=O)NC(CCc2ccccc2)C=CS(=O)(=O)c3nc
    ccn3    		 N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
    3470
    2VD
    CHEMBL3577289
    ZINC000098208314    		 2 C24 H23 Br N2 O5 InChI=1S/C24H23BrN2O5/c25
    -16-7-9-20-18(12-16)17-8-
    6-15(23(29)30)11-21(17)27
    (20)13-22(28)26-19(24(31)
    32)10-14-4-2-1-3-5-14/h1-
    5,7,9,12,15,19H,6,8,10-11
    ,13H2,(H,26,28)(H,29,30)(
    H,31,32)/t15-,19-/m1/s1;
    VVKCJZLVMZAHBK-DNVCBOLYSA-N    		 OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@H](Cc3
    ccccc3)C(O)=O)c4ccc(Br)cc24; OC(=O)[CH]1
    CCc2c(C1)n(CC(=O)N[CH](Cc3ccccc3)C(O)=O)
    c4ccc(Br)cc24; O=C(O)C(NC(=O)Cn1c3c(c2c1
    CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4; c1ccc
    (cc1)CC(C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2CC(
    CC4)C(=O)O)Br; c1ccc(cc1)C[C@H](C(=O)O)N
    C(=O)Cn2c3ccc(cc3c4c2C[C@@H](CC4)C(=O)O)
    Br    		 (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
    3471
    2VE
    CHEMBL3577279
    ZINC000098208315    		 1 C17 H17 Br N2 O5 InChI=1S/C17H17BrN2O5/c18
    -10-2-4-13-12(6-10)11-3-1
    -9(17(24)25)5-14(11)20(13
    )8-15(21)19-7-16(22)23/h2
    ,4,6,9H,1,3,5,7-8H2,(H,19
    ,21)(H,22,23)(H,24,25)/t9
    -/m1/s1;
    IJOMTOSTTHHIJE-SECBINFHSA-N    		 OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c3cc(Br)cc
    c13)C(O)=O; O=C(O)CNC(=O)Cn1c3c(c2c1CC(C
    (=O)O)CC2)cc(Br)cc3; c1cc2c(cc1Br)c3c(n2
    CC(=O)NCC(=O)O)CC(CC3)C(=O)O; c1cc2c(cc1
    Br)c3c(n2CC(=O)NCC(=O)O)C[C@@H](CC3)C(=O
    )O; OC(=O)CNC(=O)Cn1c2C[CH](CCc2c3cc(Br)
    ccc13)C(O)=O    		 (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
    3472
    2VF
    CHEMBL3577274
    ZINC000098208316    		 2 C15 H15 Cl N2 O3 InChI=1S/C15H15ClN2O3/c16
    -9-2-4-12-11(6-9)10-3-1-8
    (15(20)21)5-13(10)18(12)7
    -14(17)19/h2,4,6,8H,1,3,5
    ,7H2,(H2,17,19)(H,20,21)/
    t8-/m1/s1;
    WEITVQPGVPEPAZ-MRVPVSSYSA-N    		 O=C(O)C3CCc2c1c(ccc(Cl)c1)n(c2C3)CC(=O)N
    ; c1cc2c(cc1Cl)c3c(n2CC(=O)N)CC(CC3)C(=O
    )O; c1cc2c(cc1Cl)c3c(n2CC(=O)N)C[C@@H](C
    C3)C(=O)O; NC(=O)Cn1c2C[C@@H](CCc2c3cc(C
    l)ccc13)C(O)=O; NC(=O)Cn1c2C[CH](CCc2c3c
    c(Cl)ccc13)C(O)=O    		 (2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
    3473
    2VG
    CHEMBL3577268
    ZINC000075757981    		 2 C13 H12 Cl N O2 InChI=1S/C13H12ClNO2/c14-
    8-2-4-11-10(6-8)9-3-1-7(1
    3(16)17)5-12(9)15-11/h2,4
    ,6-7,15H,1,3,5H2,(H,16,17
    )/t7-/m1/s1;
    NXJTUXDOUWMCMQ-SSDOTTSWSA-N    		 c1cc2c(cc1Cl)c3c([nH]2)CC(CC3)C(=O)O; OC
    (=O)[C@@H]1CCc2c(C1)[nH]c3ccc(Cl)cc23; c
    1cc2c(cc1Cl)c3c([nH]2)C[C@@H](CC3)C(=O)O
    ; O=C(O)C3CCc2c1c(ccc(Cl)c1)nc2C3; OC(=O
    )[CH]1CCc2c(C1)[nH]c3ccc(Cl)cc23    		 (2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
    3474
    2VH
    ZINC000096177956    		 2 C17 H19 F3 N4 O3 S InChI=1S/C17H19F3N4O3S/c1
    -28(25,26)24-6-9-5-23(7-1
    6(9)22-24)10-2-15(21)17(2
    7-8-10)11-3-13(19)14(20)4
    -12(11)18/h3-4,6,10,15,17
    H,2,5,7-8,21H2,1H3/t10-,1
    5+,17-/m1/s1;
    MHALHPKVYBFTTL-TYFHEEPYSA-N    		 C[S](=O)(=O)n1cc2CN(Cc2n1)[CH]3CO[CH]([C
    H](N)C3)c4cc(F)c(F)cc4F; CS(=O)(=O)n1cc2
    c(n1)CN(C2)C3CC(C(OC3)c4cc(c(cc4F)F)F)N;
    O=S(=O)(n1nc2c(c1)CN(C2)C3CC(N)C(OC3)c4
    cc(F)c(F)cc4F)C; CS(=O)(=O)n1cc2c(n1)CN(
    C2)[C@@H]3C[C@@H]([C@H](OC3)c4cc(c(cc4F)
    F)F)N; C[S](=O)(=O)n1cc2CN(Cc2n1)[C@H]3C
    O[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F    		 (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine
    3475
    2VI    		 1 C23 H23 Cl F2 N2 O3 InChI=1S/C23H23ClF2N2O3/c
    1-30-12-2-10-28-11-9-16-1
    8(13-14-3-5-15(24)6-4-14)
    27-21-19(31-23(25)26)8-7-
    17(20(16)21)22(28)29/h3-8
    ,23,27H,2,9-13H2,1H3;
    JQPOHKBQWZJSLP-UHFFFAOYSA-N    		 COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)
    F)ccc(C1=O)c24; COCCCN1CCc2c([nH]c3c2c(c
    cc3OC(F)F)C1=O)Cc4ccc(cc4)Cl    		 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
    3476
    2VJ
    ZINC000098208317    		 8 C24 H25 Cl2 N5 O3 S InChI=1S/C24H25Cl2N5O3S/c
    1-2-14-10-20(35-24-28-12-
    19(30-24)23(33)34)31-21(2
    9-14)15-5-3-4-6-16(15)22(
    32)27-11-13-7-8-17(25)18(
    26)9-13/h7-10,12,15-16H,2
    -6,11H2,1H3,(H,27,32)(H,2
    8,30)(H,33,34)/t15-,16-/m
    0/s1;
    WDSSLFWZPVPKKI-HOTGVXAUSA-N    		 CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3c
    cc(c(c3)Cl)Cl)Sc4[nH]c(cn4)C(=O)O; Clc1c
    cc(cc1Cl)CNC(=O)C4CCCCC4c3nc(Sc2ncc(C(=O
    )O)n2)cc(n3)CC; CCc1cc(Sc2[nH]c(cn2)C(O)
    =O)nc(n1)[C@H]3CCCC[C@@H]3C(=O)NCc4ccc(C
    l)c(Cl)c4; CCc1cc(nc(n1)C2CCCCC2C(=O)NCc
    3ccc(c(c3)Cl)Cl)Sc4[nH]c(cn4)C(=O)O; CCc
    1cc(Sc2[nH]c(cn2)C(O)=O)nc(n1)[CH]3CCCC[
    CH]3C(=O)NCc4ccc(Cl)c(Cl)c4    		 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid
    3477
    2VK
    CHEMBL3124953
    ZINC000098208318    		 1 C27 H34 N2 O2 InChI=1S/C27H34N2O2/c28-2
    1-22-11-13-26(14-12-22)31
    -20-6-17-29-18-15-25(16-1
    9-29)27(30,24-9-4-5-10-24
    )23-7-2-1-3-8-23/h1-3,7-8
    ,11-14,24-25,30H,4-6,9-10
    ,15-20H2/t27-/m0/s1;
    QBITUTDDFZQXDO-MHZLTWQESA-N    		 c1ccc(cc1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4
    ccc(cc4)C#N)O; N#Cc4ccc(OCCCN1CCC(CC1)C(
    O)(c2ccccc2)C3CCCC3)cc4; c1ccc(cc1)C(C2C
    CCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O; O[C
    @@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2
    )c4ccccc4; O[C](C1CCCC1)(C2CCN(CCCOc3ccc
    (cc3)C#N)CC2)c4ccccc4    		 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
    3478
    2VL
    CHEMBL2057915
    ZINC000059185874    		 2 C33 H36 N6 O3 S InChI=1S/C33H36N6O3S/c1-2
    0-24(9-7-10-25(20)36-31(4
    0)28-18-22-8-5-6-11-27(22
    )43-28)26-19-39(4)33(42)3
    0(35-26)34-23-14-12-21(13
    -15-23)29-32(41)38(3)17-1
    6-37(29)2/h7,9-10,12-15,1
    8-19,29H,5-6,8,11,16-17H2
    ,1-4H3,(H,34,35)(H,36,40)
    /t29-/m1/s1;
    CDOOFZZILLRUQH-GDLZYMKVSA-N    		 Cc1c(cccc1NC(=O)c2cc3c(s2)CCCC3)C4=CN(C(
    =O)C(=N4)Nc5ccc(cc5)[C@@H]6C(=O)N(CCN6C)
    C)C; CN1CCN(C)C(=O)[C@H]1c2ccc(NC3=NC(=C
    N(C)C3=O)c4cccc(NC(=O)c5sc6CCCCc6c5)c4C)
    cc2; Cc1c(cccc1NC(=O)c2cc3c(s2)CCCC3)C4=
    CN(C(=O)C(=N4)Nc5ccc(cc5)C6C(=O)N(CCN6C)
    C)C; CN1CCN(C)C(=O)[CH]1c2ccc(NC3=NC(=CN
    (C)C3=O)c4cccc(NC(=O)c5sc6CCCCc6c5)c4C)c
    c2; O=C1N(C)CCN(C)C1c2ccc(cc2)NC3=NC(=CN
    (C3=O)C)c4cccc(c4C)NC(=O)c5sc6c(c5)CCCC6    		 N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;
    GDC0834
    3479
    2VM
    CHEMBL3577290
    ZINC000098208319    		 2 C24 H23 Br N2 O5 InChI=1S/C24H23BrN2O5/c25
    -16-7-9-20-18(12-16)17-8-
    6-15(23(29)30)11-21(17)27
    (20)13-22(28)26-19(24(31)
    32)10-14-4-2-1-3-5-14/h1-
    5,7,9,12,15,19H,6,8,10-11
    ,13H2,(H,26,28)(H,29,30)(
    H,31,32)/t15-,19+/m1/s1;
    VVKCJZLVMZAHBK-BEFAXECRSA-N    		 OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@@H](Cc
    3ccccc3)C(O)=O)c4ccc(Br)cc24; OC(=O)[CH]
    1CCc2c(C1)n(CC(=O)N[CH](Cc3ccccc3)C(O)=O
    )c4ccc(Br)cc24; O=C(O)C(NC(=O)Cn1c3c(c2c
    1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4; c1cc
    c(cc1)CC(C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2CC
    (CC4)C(=O)O)Br; c1ccc(cc1)C[C@@H](C(=O)O
    )NC(=O)Cn2c3ccc(cc3c4c2C[C@@H](CC4)C(=O)
    O)Br    		 (2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
    3480
    2VN
    CHEMBL21241
    ZINC000003995991    		 5 C29 H46 N2 O3 S InChI=1S/C29H46N2O3S/c1-2
    9(2,27(32)33)35-26-18-16-
    24(17-19-26)20-22-31(28(3
    4)30-25-14-7-4-8-15-25)21
    -10-9-13-23-11-5-3-6-12-2
    3/h16-19,23,25H,3-15,20-2
    2H2,1-2H3,(H,30,34)(H,32,
    33);
    PKNYXWMTHFMHKD-UHFFFAOYSA-N    		 CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2
    )C(=O)NC3CCCCC3; CC(C)(Sc1ccc(CCN(CCCCC2
    CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O; O=C(NC
    1CCCCC1)N(CCc2ccc(SC(C(=O)O)(C)C)cc2)CCC
    CC3CCCCC3    		 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
    3481
    2VO    		 0 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,14,19-20,34-35H,2,7
    ,9-13,15H2,1,3-6H3,(H,37,
    42)(H,38,39)(H,40,41)/b27
    -14-/t19-,20-/m1/s1;
    OTCFLTZTYFVISX-GBQRZCIWSA-N    		 CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]
    2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)
    CCC(=O)O)CCC(=O)O)C)C; CCC1C(C(=O)NC1=Cc
    2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(
    =C4C)C=C)C)CCC(=O)O)CCC(=O)O)C)C; CC[C@@
    H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(Cc3[nH]c
    (CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(C
    CC(O)=O)c2C; CC[CH]1[CH](C)C(=O)NC1=Cc2[
    nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c
    3CCC(O)=O)c(CCC(O)=O)c2C    		 Phytochromobilin, bound form
    3482
    2VP
    CHEMBL3289659
    ZINC000098208321    		 1 C21 H24 O2 InChI=1S/C21H24O2/c1-15(6
    -4-7-16(2)14-21(22)23)12-
    19-9-5-8-18-11-10-17(3)13
    -20(18)19/h4,6-7,10-14H,5
    ,8-9H2,1-3H3,(H,22,23)/b7
    -4+,15-6-,16-14+,19-12+;
    TZMKYYXLMOFFMM-NDMWHMLYSA-N    		 Cc1ccc2c(c1)/C(=C/C(=C\C=C\C(=C\C(=O)O)\
    C)/C)/CCC2; CC(C=CC=C(C)C=C1CCCc2ccc(C)c
    c12)=CC(O)=O; CC(/C=C/C=C(C)\C=C1/CCCc2c
    cc(C)cc12)=C\C(O)=O; Cc1ccc2c(c1)C(=CC(=
    CC=CC(=CC(=O)O)C)C)CCC2; O=C(O)\C=C(\C=C
    \C=C(/C=C2/c1cc(ccc1CCC2)C)C)C    		 (2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
    3483
    2VQ
    CHEMBL3087323
    DB12741    		 1 C6 H11 N5 O4 S InChI=1S/C6H11N5O4S/c1-5-
    8-4-6(11(12)13)10(5)3-2-9
    -16(7,14)15/h4,9H,2-3H2,1
    H3,(H2,7,14,15);
    AVSMSXHPIYIKIJ-UHFFFAOYSA-N    		 [O-][N+](=O)c1cnc(n1CCNS(=O)(=O)N)C; Cc1
    ncc(n1CCN[S](N)(=O)=O)[N+]([O-])=O; Cc1n
    cc(n1CCNS(=O)(=O)N)[N+](=O)[O-]    		 N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide
    3484
    2VR
    CHEMBL3289660
    ZINC000103524608    		 1 C21 H24 O2 InChI=1S/C21H24O2/c1-15(7
    -4-8-16(2)14-20(22)23)13-
    19-12-6-11-18-10-5-9-17(3
    )21(18)19/h4-5,7-10,13-14
    H,6,11-12H2,1-3H3,(H,22,2
    3)/b8-4+,15-7-,16-14+,19-
    13+;
    BNDWDYJEHFQYFR-GYMMWQCESA-N    		 CC(/C=C/C=C(C)\C=C1/CCCc2cccc(C)c12)=C\C
    (O)=O; Cc1cccc2c1/C(=C/C(=C\C=C\C(=C\C(=
    O)O)\C)/C)/CCC2; CC(C=CC=C(C)C=C1CCCc2cc
    cc(C)c12)=CC(O)=O; O=C(O)\C=C(\C=C\C=C(/
    C=C2/c1c(cccc1CCC2)C)C)C; Cc1cccc2c1C(=C
    C(=CC=CC(=CC(=O)O)C)C)CCC2    		 (2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
    3485
    2VS    		 12 C6 H6 O4 InChI=1S/C6H6O4/c7-4-2-1-
    3-5(8)6(9)10/h1-4,8H,(H,9
    ,10)/b2-1+,5-3-;
    KGLCZTRXNNGESL-WFTYEQLWSA-N    		 O=C(O)C(\O)=C\C=C\C=O; C(=CC=O)C=C(C(=O)
    O)O; OC(=O)C(O)=CC=CC=O; C(=C/C=O)\C=C(\
    C(=O)O)/O; OC(=O)C(/O)=C/C=C/C=O    		 (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
    3486
    2VT
    CHEMBL3262780
    ZINC000033916525    		 2 C19 H14 N6 O InChI=1S/C19H14N6O/c20-9-
    13-4-3-5-14(8-13)11-25-12
    -15(10-21-25)22-19(26)18-
    16-6-1-2-7-17(16)23-24-18
    /h1-8,10,12H,11H2,(H,22,2
    6)(H,23,24);
    QOSKBOUKENYWAA-UHFFFAOYSA-N    		 c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cc
    cc(c4)C#N; N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)
    c3c4ccccc4nn3; O=C(Nc1cnn(Cc2cccc(c2)C#N
    )c1)c3[nH]nc4ccccc34    		 N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
    3487
    2VU
    CHEMBL3263036
    ZINC000098208323    		 4 C22 H16 N8 O InChI=1S/C22H16N8O/c23-8-
    14-2-1-3-15(6-14)12-30-13
    -18(11-26-30)27-22(31)21-
    19-5-4-16(7-20(19)28-29-2
    1)17-9-24-25-10-17/h1-7,9
    -11,13H,12H2,(H,24,25)(H,
    27,31)(H,28,29);
    LBYBJJIMARLHMV-UHFFFAOYSA-N    		 c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(c
    c4[nH]n3)c5c[nH]nc5; N#Cc1cccc(c1)Cn2ncc
    (c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45; O=C(Nc
    1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34
    )c5c[nH]nc5    		 N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
    3488
    2VV
    CHEMBL3263053
    ZINC000098208324    		 3 C25 H26 N8 O InChI=1S/C25H26N8O/c1-32(
    2)11-10-23(17-6-4-3-5-7-1
    7)33-16-20(15-28-33)29-25
    (34)24-21-9-8-18(12-22(21
    )30-31-24)19-13-26-27-14-
    19/h3-9,12-16,23H,10-11H2
    ,1-2H3,(H,26,27)(H,29,34)
    (H,30,31)/t23-/m0/s1;
    NCXHAHGMYXETMO-QHCPKHFHSA-N    		 CN(C)CC[C@@H](c1ccccc1)n2cc(cn2)NC(=O)c3
    c4ccc(cc4[nH]n3)c5c[nH]nc5; CN(C)CC[C@H]
    (n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4
    )cn1)c5ccccc5; CN(C)CCC(c1ccccc1)n2cc(cn
    2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5; CN
    (C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c
    4c[nH]nc4)cn1)c5ccccc5; O=C(Nc1cn(nc1)C(
    c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45    		 N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
    3489
    2VW
    CHEMBL3263052
    ZINC000098208325    		 4 C25 H26 N8 O InChI=1S/C25H26N8O/c1-32(
    2)11-10-23(17-6-4-3-5-7-1
    7)33-16-20(15-28-33)29-25
    (34)24-21-9-8-18(12-22(21
    )30-31-24)19-13-26-27-14-
    19/h3-9,12-16,23H,10-11H2
    ,1-2H3,(H,26,27)(H,29,34)
    (H,30,31)/t23-/m1/s1;
    NCXHAHGMYXETMO-HSZRJFAPSA-N    		 CN(C)CC[C@H](c1ccccc1)n2cc(cn2)NC(=O)c3c
    4ccc(cc4[nH]n3)c5c[nH]nc5; CN(C)CCC(c1cc
    ccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5
    c[nH]nc5; CN(C)CC[C@@H](n1cc(NC(=O)c2n[n
    H]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5; CN
    (C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c
    4c[nH]nc4)cn1)c5ccccc5; O=C(Nc1cn(nc1)C(
    c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45    		 N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
    3490
    2VX
    CHEMBL3236466
    ZINC000098208326    		 2 C19 H20 F2 N4 O3 S InChI=1S/C19H20F2N4O3S/c1
    -4-9-29(27,28)23-16-8-6-1
    4(20)18(17(16)21)25(3)12-
    5-7-15-13(10-12)19(26)24(
    2)11-22-15/h5-8,10-11,23H
    ,4,9H2,1-3H3;
    WWMXFNLVPRQJSD-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)
    C(=O)N(C=N3)C)F; CCC[S](=O)(=O)Nc1ccc(F)
    c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F; O=S(=O
    )(Nc1ccc(F)c(c1F)N(c2ccc3N=CN(C(=O)c3c2)
    C)C)CCC    		 N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
    3491
    2VY
    ZINC000098208327    		 4 C12 H13 N3 O S InChI=1S/C12H13N3OS/c1-7-
    10(6-17-11(7)5-16)3-9-4-1
    4-8(2)15-12(9)13/h4-6H,3H
    2,1-2H3,(H2,13,14,15);
    NWGVSSQLYKZANM-UHFFFAOYSA-N    		 O=Cc1scc(c1C)Cc2c(nc(nc2)C)N; Cc1c(csc1C
    =O)Cc2cnc(nc2N)C; Cc1ncc(Cc2csc(C=O)c2C)
    c(N)n1    		 4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde
    3492
    2VZ
    CHEMBL3289658
    ZINC000098208328    		 1 C21 H24 O2 InChI=1S/C21H24O2/c1-15(6
    -4-7-16(2)14-21(22)23)12-
    18-8-5-9-19-13-17(3)10-11
    -20(18)19/h4,6-7,10-14H,5
    ,8-9H2,1-3H3,(H,22,23)/b7
    -4+,15-6-,16-14+,18-12+;
    KHXSEEGTXMJURJ-JUPRZYRNSA-N    		 O=C(O)\C=C(\C=C\C=C(/C=C2/c1ccc(cc1CCC2)
    C)C)C; CC(C=CC=C(C)C=C1CCCc2cc(C)ccc12)=
    CC(O)=O; Cc1ccc2c(c1)CCCC2=CC(=CC=CC(=CC
    (=O)O)C)C; Cc1ccc\2c(c1)CCC/C2=C\C(=C/C=
    C/C(=C/C(=O)O)/C)\C; CC(/C=C/C=C(C)\C=C1
    /CCCc2cc(C)ccc12)=C\C(O)=O    		 (2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
    3493
    2W0
    CHEMBL3289657
    ZINC000098208329    		 1 C21 H24 O2 InChI=1S/C21H24O2/c1-15(7
    -4-8-16(2)14-21(22)23)13-
    18-10-6-11-19-17(3)9-5-12
    -20(18)19/h4-5,7-9,12-14H
    ,6,10-11H2,1-3H3,(H,22,23
    )/b8-4+,15-7-,16-14+,18-1
    3+;
    PUNLLTFBKSEJRJ-MLZXBFFUSA-N    		 CC(/C=C/C=C(C)\C=C\1CCCc2c(C)cccc\12)=C\
    C(O)=O; CC(C=CC=C(C)C=C1CCCc2c(C)cccc12)
    =CC(O)=O; Cc1cccc\2c1CCC/C2=C\C(=C/C=C/C
    (=C/C(=O)O)/C)\C; O=C(O)\C=C(\C=C\C=C(/C
    =C2/c1cccc(c1CCC2)C)C)C; Cc1cccc2c1CCCC2
    =CC(=CC=CC(=CC(=O)O)C)C    		 (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
    3494
    2W1
    CHEMBL3319208
    ZINC000098208330    		 2 C24 H21 N3 O3 InChI=1S/C24H21N3O3/c28-2
    2(23-26-20-5-1-2-6-21(20)
    27-23)17-7-9-18(10-8-17)3
    0-24-19(4-3-13-25-24)16-1
    1-14-29-15-12-16/h1-10,13
    ,16H,11-12,14-15H2,(H,26,
    27);
    NQQHFVCQMJVYTB-UHFFFAOYSA-N    		 O=C(c2nc1ccccc1n2)c5ccc(Oc3ncccc3C4CCOCC
    4)cc5; c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc
    3)Oc4c(cccn4)C5CCOCC5; O=C(c1[nH]c2ccccc
    2n1)c3ccc(Oc4ncccc4C5CCOCC5)cc3    		 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
    3495
    2W2    		 2 C11 H20 N4 O6 InChI=1S/C11H20N4O6/c12-1
    1(13)14-5-1-2-6(9(18)19)1
    5-7(10(20)21)3-4-8(16)17/
    h6-7,15H,1-5H2,(H,16,17)(
    H,18,19)(H,20,21)(H4,12,1
    3,14)/t6-,7+/m0/s1;
    LMKYZBGVKHTLTN-NKWVEPMBSA-N    		 NC(=N)NCCC[CH](N[CH](CCC(O)=O)C(O)=O)C(O
    )=O; [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H
    ](CCC(=O)O)C(=O)O; O=C(O)C(NC(C(=O)O)CCC
    (=O)O)CCCNC(=[N@H])N; NC(=N)NCCC[C@H](N[
    C@H](CCC(O)=O)C(O)=O)C(O)=O; C(CC(C(=O)O
    )NC(CCC(=O)O)C(=O)O)CNC(=N)N    		 N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid;
    Nopaline
    3496
    2W3
    ZINC000098208331    		 1 C25 H26 Cl2 N6 O4 InChI=1S/C25H26Cl2N6O4/c1
    -2-13-10-18(22-32-24(36)1
    9(20(28)34)25(37)33-22)31
    -21(30-13)14-5-3-4-6-15(1
    4)23(35)29-11-12-7-8-16(2
    6)17(27)9-12/h7-10,14-15H
    ,2-6,11H2,1H3,(H2,28,34)(
    H,29,35)(H2,32,33,36,37)/
    t14-,15-/m0/s1;
    SLGIPMWTTPZXTJ-GJZGRUSLSA-N    		 CCc1cc(nc(n1)[CH]2CCCC[CH]2C(=O)NCc3ccc(
    Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O; CC
    c1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc
    (Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O; C
    Cc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3cc
    c(c(c3)Cl)Cl)C4=NC(=C(C(=O)N4)C(=O)N)O;
    CCc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)C
    l)Cl)C4=NC(=C(C(=O)N4)C(=O)N)O    		 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide
    3497
    2W4
    CHEMBL3646801
    ZINC000098208332    		 2 C25 H24 N4 O3 InChI=1S/C25H24N4O3/c30-2
    4(18-1-2-18)28-11-9-16(15
    -28)13-23-26-27-25(31)29(
    23)21-6-3-17(4-7-21)19-5-
    8-22-20(14-19)10-12-32-22
    /h3-8,10,12,14,16,18H,1-2
    ,9,11,13,15H2,(H,27,31)/t
    16-/m0/s1;
    AQTPWCUIYUOEMG-INIZCTEOSA-N    		 c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)CC5
    CCN(C5)C(=O)C6CC6; O=C1NN=C(C[CH]2CCN(C2
    )C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5; O
    =C1NN=C(C[C@@H]2CCN(C2)C(=O)C3CC3)N1c4cc
    c(cc4)c5ccc6occc6c5; O=C(N1CCC(C1)CC2=NN
    C(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6;
    c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)C[C
    @@H]5CCN(C5)C(=O)C6CC6    		 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
    3498
    2W5
    ZINC000098208333    		 3 C20 H23 Cl2 N3 O3 InChI=1S/C20H23Cl2N3O3/c1
    -27-17-10-18(28-2)25-19(2
    4-17)13-5-3-4-6-14(13)20(
    26)23-11-12-7-8-15(21)16(
    22)9-12/h7-10,13-14H,3-6,
    11H2,1-2H3,(H,23,26)/t13-
    ,14-/m1/s1;
    WLATXSVSKGEBKX-ZIAGYGMSSA-N    		 Clc1ccc(cc1Cl)CNC(=O)C3CCCCC3c2nc(OC)cc(
    OC)n2; COc1cc(OC)nc(n1)[C@@H]2CCCC[C@H]2
    C(=O)NCc3ccc(Cl)c(Cl)c3; COc1cc(nc(n1)[C
    @@H]2CCCC[C@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)O
    C; COc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c
    3)Cl)Cl)OC; COc1cc(OC)nc(n1)[CH]2CCCC[CH
    ]2C(=O)NCc3ccc(Cl)c(Cl)c3    		 (1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide
    3499
    2W6
    CHEMBL3298371    		 1 C24 H32 N6 O InChI=1S/C24H32N6O/c1-24(
    2)12-10-19-20(14-24)27-28
    -22(19)23(31)26-18-15-25-
    30(16-18)21(11-13-29(3)4)
    17-8-6-5-7-9-17/h5-9,15-1
    6,21H,10-14H2,1-4H3,(H,26
    ,31)(H,27,28)/t21-/m0/s1;
    XFYUTGIEFKGWND-NRFANRHFSA-N    		 CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3CC(C)(C)
    CCc23)cn1)c4ccccc4; CC1(CCc2c([nH]nc2C(=
    O)Nc3cnn(c3)[C@@H](CCN(C)C)c4ccccc4)C1)C
    ; CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)C(CCN(
    C)C)c4ccccc4)C1)C; CN(C)CC[C@H](n1cc(NC(
    =O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4;
    O=C(c1nnc2c1CCC(C2)(C)C)Nc3cn(nc3)C(c4cc
    ccc4)CCN(C)C    		 N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
    3500
    2W7    		 1 C19 H24 N2 O2 S InChI=1S/C19H24N2O2S/c22-
    17(11-20-18(23)15-3-1-2-4
    -16(15)24)21-19-8-12-5-13
    (9-19)7-14(6-12)10-19/h1-
    4,12-14,24H,5-11H2,(H,20,
    23)(H,21,22)/t12-,13+,14-
    ,19-;
    XDQOSIXIPHKGDJ-KRFSREQESA-N    		 O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)
    C4; Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4
    )C2)C3; c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC
    (C2)CC(C4)C3)S    		 N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide
    3501
    2W8
    ZINC000230838281    		 1 C15 H13 N O4 InChI=1S/C15H13NO4/c17-15
    (18)8-7-11-3-1-4-12(9-11)
    13-5-2-6-14(10-13)16(19)2
    0/h1-6,9-10H,7-8H2,(H,17,
    18);
    JATKJGPSWUEPDZ-UHFFFAOYSA-N    		 c1cc(cc(c1)c2cccc(c2)[N+](=O)[O-])CCC(=O
    )O; O=[N+]([O-])c2cc(c1cccc(c1)CCC(=O)O)
    ccc2; OC(=O)CCc1cccc(c1)c2cccc(c2)[N+]([
    O-])=O    		 3-(3'-nitrobiphenyl-3-yl)propanoic acid
    3502
    2W9
    ZINC000230838327    		 1 C13 H11 N O5 InChI=1S/C13H11NO5/c15-13
    (16)7-4-9-2-1-3-10(8-9)11
    -5-6-12(19-11)14(17)18/h1
    -3,5-6,8H,4,7H2,(H,15,16);
    TXMIQTDPWRFHFQ-UHFFFAOYSA-N    		 OC(=O)CCc1cccc(c1)c2oc(cc2)[N+]([O-])=O;
    O=[N+]([O-])c2oc(c1cc(ccc1)CCC(=O)O)cc2
    ; c1cc(cc(c1)c2ccc(o2)[N+](=O)[O-])CCC(=
    O)O    		 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid
    3503
    2WA
    ZINC000098208335    		 2 C35 H70 O5 InChI=1S/C35H70O5/c1-3-5-
    7-9-11-13-15-17-18-20-22-
    24-26-28-30-35(38)40-33(3
    1-36)32-39-34(37)29-27-25
    -23-21-19-16-14-12-10-8-6
    -4-2/h17-18,33-38H,3-16,1
    9-32H2,1-2H3/b18-17+/t33-
    ,34-,35-/m0/s1;
    YLBOKUFLARRKAJ-FAMWHJLKSA-N    		 CCCCCCCCCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCC
    CCCCC)O; CCCCCCCCCCCCCC[C@@H](O)OC[C@H](
    CO)O[C@@H](CCCCCC/C=C/CCCCCCCC)O; CCCCCC
    CCCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC
    =CCCCCCCCC; OC(OC(COC(O)CCCCCCCCCCCCCC)C
    O)CCCCCC/C=C/CCCCCCCC; CCCCCCCCCCCCCC[C@
    @H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCC
    CCCCC    		 (1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
    3504
    2WB
    ZINC000230838358    		 1 C18 H13 N O5 InChI=1S/C18H13NO5/c20-18
    (21)11-12-4-1-2-7-15(12)1
    7-9-8-16(24-17)13-5-3-6-1
    4(10-13)19(22)23/h1-10H,1
    1H2,(H,20,21);
    TZJRKMIARISSGE-UHFFFAOYSA-N    		 c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N
    +](=O)[O-]; OC(=O)Cc1ccccc1c2oc(cc2)c3cc
    cc(c3)[N+]([O-])=O; [O-][N+](=O)c3cccc(c
    2oc(c1c(cccc1)CC(=O)O)cc2)c3    		 {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
    3505
    2WC
    CHEMBL3110224
    ZINC000103255611    		 2 C20 H23 N5 O3 InChI=1S/C20H23N5O3/c1-11
    -13(8-5-9-14(11)19(26)27)
    16-22-15-17(23-16)24-20(2
    1)25-18(15)28-10-12-6-3-2
    -4-7-12/h5,8-9,12H,2-4,6-
    7,10H2,1H3,(H,26,27)(H3,2
    1,22,23,24,25);
    GPGNHDACAOAHAF-UHFFFAOYSA-N    		 Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n
    2)C(O)=O; Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)
    nc(nc3OCC4CCCCC4)N; O=C(O)c4cccc(c3nc2nc
    (nc(OCC1CCCCC1)c2n3)N)c4C    		 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid
    3506
    2WD
    ZINC000098208336    		 1 C14 H30 O5 InChI=1S/C14H30O5/c1-3-5-
    7-9-13(16)18-11-12(10-15)
    19-14(17)8-6-4-2/h12-17H,
    3-11H2,1-2H3/t12-,13+,14+
    /m0/s1;
    GKBWBGWQSQJUDA-BFHYXJOUSA-N    		 CCCCC[CH](O)OC[CH](CO)O[CH](O)CCCC; CCCC
    C[C@H](O)OC[C@H](CO)O[C@H](CCCC)O; OC(OC
    (COC(O)CCCCC)CO)CCCC; CCCCCC(O)OCC(CO)OC
    (CCCC)O; CCCCC[C@H](O)OC[C@H](CO)O[C@@H]
    (O)CCCC    		 (1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol
    3507
    2WE
    CHEMBL3410089
    ZINC000215475351    		 2 C14 H14 N4 O3 S InChI=1S/C14H14N4O3S/c1-2
    1-13-10(11(15)19)22-14(18
    -13)8-4-5-16-9(6-8)17-12(
    20)7-2-3-7/h4-7H,2-3H2,1H
    3,(H2,15,19)(H,16,17,20);
    CYADPSMQNARVII-UHFFFAOYSA-N    		 COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2;
    COc1c(sc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N    		 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide
    3508
    2WF
    CHEMBL3410100
    ZINC000230838457    		 2 C18 H15 N3 O InChI=1S/C18H15N3O/c22-18
    (13-2-3-13)21-17-10-15(6-
    8-20-17)14-4-1-12-5-7-19-
    11-16(12)9-14/h1,4-11,13H
    ,2-3H2,(H,20,21,22);
    PGKFRHOTYGEBDX-UHFFFAOYSA-N    		 c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4; O
    =C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4; O=C(
    Nc1nccc(c1)c3cc2cnccc2cc3)C4CC4    		 N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
    3509
    2WG
    CHEMBL3410110
    ZINC000230838485    		 2 C15 H15 N5 O3 InChI=1S/C15H15N5O3/c1-23
    -15-10(12(16)21)7-18-13(2
    0-15)9-4-5-17-11(6-9)19-1
    4(22)8-2-3-8/h4-8H,2-3H2,
    1H3,(H2,16,21)(H,17,19,22
    );
    FGIRBKPXCMZGGV-UHFFFAOYSA-N    		 COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2;
    COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O
    )N; O=C(Nc1nccc(c1)c2nc(OC)c(cn2)C(=O)N)
    C3CC3    		 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide
    3510
    2WH
    CHEMBL3356900
    ZINC000098208337    		 1 C22 H24 N6 O2 S InChI=1S/C22H24N6O2S/c1-3
    -8-28-13-17(25-14-28)6-7-
    24-21(29)27-22-26-19-5-4-
    15(10-20(19)31-22)16-9-18
    (30-2)12-23-11-16/h4-5,9-
    14H,3,6-8H2,1-2H3,(H2,24,
    26,27,29);
    VYPWROGLWNYKDD-UHFFFAOYSA-N    		 CCCn1cc(nc1)CCNC(=O)Nc2nc3ccc(cc3s2)c4cc
    (cnc4)OC; CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3
    n2)c4cncc(OC)c4)c1; O=C(NCCc1ncn(c1)CCC)
    Nc2nc3ccc(cc3s2)c4cc(OC)cnc4    		 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
    3511
    2WI    		 2 C19 H19 F N4 O InChI=1S/C19H19FN4O/c1-10
    -12(8-22-17-15(10)19(6-7-
    19)9-23-17)11-4-5-13(21)1
    4(16(11)20)18(25)24(2)3/h
    4-5,8-9H,6-7,21H2,1-3H3;
    MPBBKYMTAPEIGF-UHFFFAOYSA-N    		 CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3N=CC4(CC4)
    c3c2C; Cc1c(cnc2c1C3(CC3)C=N2)c4ccc(c(c4
    F)C(=O)N(C)C)N; CN(C)C(=O)c1c(N)ccc(c2cn
    c3N=CC4(CC4)c3c2C)c1F    		 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide
    3512
    2WJ
    CHEMBL2418961
    ZINC000096283501    		 1 C14 H11 N3 O S InChI=1S/C14H11N3OS/c1-9(
    18)16-14-17-12-5-4-10(7-1
    3(12)19-14)11-3-2-6-15-8-
    11/h2-8H,1H3,(H,16,17,18);
    IRENWYOEYVTIRD-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)c3cccnc3; CC(=O)Nc
    1sc2cc(ccc2n1)c3cccnc3; O=C(Nc1nc2ccc(cc
    2s1)c3cccnc3)C    		 N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
    3513
    2WK
    CHEMBL3356889
    ZINC000098208338    		 1 C16 H15 N3 O3 S InChI=1S/C16H15N3O3S/c1-9
    (20)18-16-19-12-5-4-10(7-
    14(12)23-16)11-6-13(21-2)
    15(22-3)17-8-11/h4-8H,1-3
    H3,(H,18,19,20);
    LDXCGIQCCYUSHC-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)c3cc(c(nc3)OC)OC;
    O=C(Nc1nc2ccc(cc2s1)c3cc(OC)c(OC)nc3)C;
    COc1cc(cnc1OC)c2ccc3nc(NC(C)=O)sc3c2    		 N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
    3514
    2WL
    CHEMBL3288135
    ZINC000098208339    		 2 C21 H21 Cl N4 O InChI=1S/C21H21ClN4O/c22-
    18-8-4-5-9-20(18)25-10-12
    -26(13-11-25)21(27)19-15-
    24(16-23-19)14-17-6-2-1-3
    -7-17/h1-9,15-16H,10-14H2;
    ITFKVPSANNTLSY-UHFFFAOYSA-N    		 Clc1ccccc1N2CCN(CC2)C(=O)c3cn(Cc4ccccc4)
    cn3; O=C(c1ncn(c1)Cc2ccccc2)N4CCN(c3cccc
    c3Cl)CC4; c1ccc(cc1)Cn2cc(nc2)C(=O)N3CCN
    (CC3)c4ccccc4Cl    		 (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone
    3515
    2WM
    ZINC000098208340    		 1 C39 H78 O5 InChI=1S/C39H78O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(41)43-3
    6-37(35-40)44-39(42)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h19,21,3
    7-42H,3-18,20,22-36H2,1-2
    H3/b21-19+/t37-,38-,39-/m
    0/s1;
    IYPOYOCNVQYKRB-UUYGCZLBSA-N    		 CCCCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO)CO[
    C@@H](CCCCCC/C=C/CCCCCCCCC)O; CCCCCCCCCC
    CCCCCCC[C@@H](O)O[C@@H](CO)CO[C@H](O)CCC
    CCC/C=C/CCCCCCCCC; OC(OC(COC(O)CCCCCC/C=
    C/CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCCCC(O)OC(CO)COC(CCCCCCC=CCCCCCC
    CCC)O; CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO)
    CO[CH](O)CCCCCCC=CCCCCCCCCC    		 (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
    3516
    2WN
    ZINC000263620991    		 2 C14 H7 Cl2 F N2 O5 S InChI=1S/C14H7Cl2FN2O5S/c
    15-10-5-8(6-11(16)12(10)2
    0)14-19-18-13(23-14)7-1-3
    -9(4-2-7)24-25(17,21)22/h
    1-6,20H;
    RSJRYZBNJGGTGQ-UHFFFAOYSA-N    		 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3ccc(O[S](F)(
    =O)=O)cc3; FS(=O)(=O)Oc3ccc(c1nnc(o1)c2c
    c(Cl)c(O)c(Cl)c2)cc3; c1cc(ccc1c2nnc(o2)
    c3cc(c(c(c3)Cl)O)Cl)OS(=O)(=O)F    		 4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
    3517
    2WP
    ZINC000013544480    		 2 C9 H17 N O6 S InChI=1S/C9H17NO6S/c10-4(
    8(13)14)1-2-17-3-5-6(11)7
    (12)9(15)16-5/h4-7,9,11-1
    2,15H,1-3,10H2,(H,13,14)/
    t4-,5+,6+,7+,9-/m0/s1;
    IQFWYNFDWRYSRA-LYNCRYNASA-N    		 C(CSC[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)[
    C@@H](C(=O)O)N; N[CH](CCSC[CH]1O[CH](O)[
    CH](O)[CH]1O)C(O)=O; N[C@@H](CCSC[C@H]1O
    [C@H](O)[C@H](O)[C@@H]1O)C(O)=O; C(CSCC1
    C(C(C(O1)O)O)O)C(C(=O)O)N; O=C(O)C(N)CCS
    CC1OC(O)C(O)C1O    		 S-ribosylhomocysteine;
    (2S)-2-amino-4-({[(2S,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid
    3518
    2WQ
    ZINC000230838559    		 1 C12 H10 F N O4 InChI=1S/C12H10FNO4/c1-2-
    5-14-12(17)9-4-3-8(13)6-1
    0(9)18-7-11(15)16/h1,3-4,
    6H,5,7H2,(H,14,17)(H,15,1
    6);
    PZTOBGBKDQCKIG-UHFFFAOYSA-N    		 OC(=O)COc1cc(F)ccc1C(=O)NCC#C; O=C(O)COc
    1cc(F)ccc1C(=O)NCC#C; C#CCNC(=O)c1ccc(cc
    1OCC(=O)O)F    		 [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid
    3519
    2WR
    ZINC000230838520    		 1 C9 H8 F N O4 InChI=1S/C9H8FNO4/c10-5-1
    -2-6(9(11)14)7(3-5)15-4-8
    (12)13/h1-3H,4H2,(H2,11,1
    4)(H,12,13);
    PCNZVPHJJYWUKQ-UHFFFAOYSA-N    		 NC(=O)c1ccc(F)cc1OCC(O)=O; c1cc(c(cc1F)O
    CC(=O)O)C(=O)N; O=C(O)COc1cc(F)ccc1C(=O)
    N    		 (2-carbamoyl-5-fluorophenoxy)acetic acid
    3520
    2WS    		 0 C15 H26 O13 InChI=1S/C15H26O13/c16-4-
    1-25-14(11(21)7(4)17)28-6
    -3-26-15(12(22)9(6)19)27-
    5-2-24-13(23)10(20)8(5)18
    /h4-23H,1-3H2/t4-,5-,6-,7
    +,8+,9+,10-,11-,12-,13-,1
    4+,15+/m1/s1;
    JCSJTDYCNQHPRJ-MMDFAQQLSA-N    		 O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H
    ]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@
    H]2O)[C@H](O)[C@H]1O; C1C(C(C(C(O1)OC2CO
    C(C(C2O)O)OC3COC(C(C3O)O)O)O)O)O; C1[C@H
    ]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]
    ([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]
    ([C@H]3O)O)O)O)O)O; O[CH]1CO[CH](O[CH]2C
    O[CH](O[CH]3CO[CH](O)[CH](O)[CH]3O)[CH](
    O)[CH]2O)[CH](O)[CH]1O; O(C1COC(O)C(O)C1
    O)C3OCC(OC2OCC(O)C(O)C2O)C(O)C3O    		 beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose
    3521
    2WT
    CHEMBL3319391
    ZINC000231128542    		 1 C28 H24 I N3 O7 InChI=1S/C28H24IN3O7/c1-3
    2-20-12-21(33)19(28(36)37
    )11-18(20)26(29)27(32)16-
    3-2-4-17(10-16)31-25(35)8
    -7-24(34)30-13-15-5-6-22-
    23(9-15)39-14-38-22/h2-6,
    9-12,33H,7-8,13-14H2,1H3,
    (H,30,34)(H,31,35)(H,36,3
    7);
    RYALHYUYZACQOT-UHFFFAOYSA-N    		 Cn1c2cc(O)c(cc2c(I)c1c3cccc(NC(=O)CCC(=O
    )NCc4ccc5OCOc5c4)c3)C(O)=O; O=C(O)c1cc2c
    (I)c(n(c2cc1O)C)c3cc(ccc3)NC(=O)CCC(=O)N
    Cc4ccc5OCOc5c4; Cn1c2cc(c(cc2c(c1c3cccc(
    c3)NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)I)C(=O
    )O)O    		 2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid
    3522
    2WU
    CHEMBL3298015
    ZINC000087722341    		 3 C10 H10 N6 O InChI=1S/C10H10N6O/c1-12-
    10-14-6-2-4-5(3-7(6)15-10
    )13-9(11)16-8(4)17/h2-3H,
    1H3,(H2,12,14,15)(H3,11,1
    3,16,17);
    MRAWGMPHZYODAJ-UHFFFAOYSA-N    		 CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1; O=C2c3
    cc1nc(NC)nc1cc3N=C(N)N2; CNc1[nH]c2cc3c(
    cc2n1)C(=O)NC(=N3)N    		 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    3523
    2WV    		 1 C30 H54 O3 InChI=1S/C30H54O3/c1-20(6
    -8-23(32)14-17-31)25-10-1
    1-26-24-9-7-22-18-21(19-2
    8(2,3)33)12-15-29(22,4)27
    (24)13-16-30(25,26)5/h20-
    27,31-33H,6-19H2,1-5H3/t2
    0-,21-,22-,23+,24+,25-,26
    +,27+,29+,30-/m1/s1;
    BELGEHMGZKEZEK-XXWWFROJSA-N    		 C[C@H](CC[C@H](O)CCO)[C@H]1CC[C@H]2[C@@H
    ]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@
    ]12C)CC(C)(C)O; CC(CCC(CCO)O)C1CCC2C1(CC
    C3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C; C[CH](C
    C[CH](O)CCO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH
    ](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O; C[C@
    H](CC[C@@H](CCO)O)[C@H]1CC[C@@H]2[C@@]1(
    CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)
    CC(C)(C)O)C)C    		 (3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol;
    CAR-S
    3524
    2WW
    CHEMBL288165
    ZINC000001707645    		 1 C5 H14 N O3 P InChI=1S/C5H14NO3P/c1-4(2
    )3-5(6)10(7,8)9/h4-5H,3,6
    H2,1-2H3,(H2,7,8,9)/t5-/m
    0/s1;
    HGCAUCAWEADMPM-YFKPBYRVSA-N    		 CC(C)C[CH](N)[P](O)(O)=O; CC(C)C[C@@H](N
    )[P](O)(O)=O; CC(C)CC(N)P(=O)(O)O; CC(C)
    C[C@@H](N)P(=O)(O)O; O=P(O)(O)C(N)CC(C)C    		 [(1S)-1-amino-3-methylbutyl]phosphonic acid
    3525
    2WX
    CHEMBL3746456
    ZINC000203737540    		 2 C24 H20 Cl N O4 S2 InChI=1S/C24H20ClNO4S2/c2
    5-19-8-3-2-7-18(19)24(23-
    14-16-6-1-4-9-22(16)31-23
    )26-32(27,28)17-10-11-20-
    21(15-17)30-13-5-12-29-20
    /h1-4,6-11,14-15,24,26H,5
    ,12-13H2/t24-/m1/s1;
    TYGYAUYMFQMBTE-XMMPIXPASA-N    		 c1ccc2c(c1)cc(s2)[C@@H](c3ccccc3Cl)NS(=O
    )(=O)c4ccc5c(c4)OCCCO5; Clc1ccccc1C(c3sc
    2ccccc2c3)NS(=O)(=O)c5cc4OCCCOc4cc5; c1c
    cc2c(c1)cc(s2)C(c3ccccc3Cl)NS(=O)(=O)c4c
    cc5c(c4)OCCCO5; Clc1ccccc1[CH](N[S](=O)(
    =O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4; Clc1cc
    ccc1[C@@H](N[S](=O)(=O)c2ccc3OCCCOc3c2)c
    4sc5ccccc5c4    		 N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
    3526
    2WY
    CHEMBL3746716
    ZINC000014129464    		 2 C24 H21 N O5 S InChI=1S/C24H21NO5S/c26-3
    1(27,19-11-12-21-22(16-19
    )29-14-6-13-28-21)25-24(1
    7-7-2-1-3-8-17)23-15-18-9
    -4-5-10-20(18)30-23/h1-5,
    7-12,15-16,24-25H,6,13-14
    H2/t24-/m1/s1;
    KMUUQMAWJDDNPP-XMMPIXPASA-N    		 O=S(=O)(c2cc1OCCCOc1cc2)NC(c4oc3ccccc3c4
    )c5ccccc5; c1ccc(cc1)C(c2cc3ccccc3o2)NS(
    =O)(=O)c4ccc5c(c4)OCCCO5; c1ccc(cc1)[C@H
    ](c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCC
    CO5; O=[S](=O)(N[CH](c1oc2ccccc2c1)c3ccc
    cc3)c4ccc5OCCCOc5c4; O=[S](=O)(N[C@@H](c
    1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4    		 N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
    3527
    2WZ
    CHEMBL3746243
    ZINC000224167296    		 2 C25 H24 Cl F N4 O3 S2 InChI=1S/C25H24ClFN4O3S2/
    c1-25(2,32)14-8-9-29-18(1
    1-14)16-5-3-4-13-10-19(35
    -23(13)16)22(31-36(33,34)
    15-6-7-15)20-17(26)12-30-
    24(28)21(20)27/h3-5,8-12,
    15,22,31-32H,6-7H2,1-2H3,
    (H2,28,30)/t22-/m0/s1;
    FBKAQPKUCXZNGQ-QFIPXVFZSA-N    		 CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4c(cnc
    (c4F)N)Cl)NS(=O)(=O)C5CC5)O; CC(C)(c1ccn
    c(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c4F)N
    )Cl)NS(=O)(=O)C5CC5)O; CC(C)(O)c1ccnc(c1
    )c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)
    c5c(F)c(N)ncc5Cl; CC(C)(O)c1ccnc(c1)c2cc
    cc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5c(F)
    c(N)ncc5Cl; Fc1c(ncc(Cl)c1C(c3sc2c(cccc2
    c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N    		 N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
    3528
    2X0
    CHEMBL3355099
    ZINC000013525053    		 1 C9 H14 N O3 P InChI=1S/C9H14NO3P/c10-9(
    14(11,12)13)7-6-8-4-2-1-3
    -5-8/h1-5,9H,6-7,10H2,(H2
    ,11,12,13)/t9-/m1/s1;
    NAPHUBPIUWHFCT-SECBINFHSA-N    		 c1ccc(cc1)CCC(N)P(=O)(O)O; N[C@@H](CCc1c
    cccc1)[P](O)(O)=O; O=P(O)(O)C(N)CCc1cccc
    c1; c1ccc(cc1)CC[C@H](N)P(=O)(O)O; N[CH]
    (CCc1ccccc1)[P](O)(O)=O    		 [(1R)-1-amino-3-phenylpropyl]phosphonic acid
    3529
    2X1
    ZINC000098208341    		 2 C15 H17 N5 O InChI=1S/C15H17N5O/c16-9-
    10-2-1-3-13(8-10)20-15(21
    )19-12-6-4-11(5-7-12)14(1
    7)18/h1-8H,9,16H2,(H3,17,
    18)(H2,19,20,21);
    LNSAAROLFORION-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C(=N)N)CN; N
    Cc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1; [H]/
    N=C(/c1ccc(cc1)NC(=O)Nc2cccc(c2)CN)\N; O
    =C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2    		 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide
    3530
    2X3    		 1 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-9-13-5-3(6(17)14-9)12-8
    -10(18)2(27-7(4(10)16)15(
    5)8)1-26-31(22,23)29-32(2
    4,25)28-30(19,20)21/h2,4,
    7-8,12,16,18H,1H2,(H,22,2
    3)(H,24,25)(H2,19,20,21)(
    H3,11,13,14,17)/t2-,4+,7-
    ,8+,10-/m1/s1;
    HRBCPXBJAWPPIC-FKPGNCNUSA-N    		 C(C1C2(C(C(O1)N3C2NC4=C3N=C(NC4=O)N)O)O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O; NC1=NC2=C(
    N[CH]3N2[CH]4O[CH](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)[C]3(O)[CH]4O)C(=O)N1; NC
    1=NC2=C(N[C@H]3N2[C@@H]4O[C@H](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)[C@@]3(O)[C@H
    ]4O)C(=O)N1    		 (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate
    3531
    2X4
    CHEMBL3265330
    ZINC000098208342    		 1 C19 H18 Cl N3 O3 InChI=1S/C19H18ClN3O3/c20
    -13-5-12(7-22-8-13)11-1-2
    -16-15(6-11)19(10-25-18(2
    1)23-19)14-3-4-24-9-17(14
    )26-16/h1-2,5-8,14,17H,3-
    4,9-10H2,(H2,21,23)/t14-,
    17-,19-/m1/s1;
    BGRWOLNAPSRJIS-LSBZLQRGSA-N    		 Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N
    )cc5; NC1=N[C]2(CO1)[CH]3CCOC[CH]3Oc4ccc
    (cc24)c5cncc(Cl)c5; NC1=N[C@]2(CO1)[C@@H
    ]3CCOC[C@H]3Oc4ccc(cc24)c5cncc(Cl)c5; c1
    cc2c(cc1c3cc(cnc3)Cl)C4(COC(=N4)N)C5CCOC
    C5O2; c1cc2c(cc1c3cc(cnc3)Cl)[C@@]4(COC(
    =N4)N)[C@@H]5CCOC[C@H]5O2    		 (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
    3532
    2X5
    CHEMBL3265335
    ZINC000098208343    		 1 C19 H18 Cl N3 O3 InChI=1S/C19H18ClN3O3/c20
    -13-5-12(7-22-8-13)11-1-2
    -16-15(6-11)19(10-25-18(2
    1)23-19)14-3-4-24-9-17(14
    )26-16/h1-2,5-8,14,17H,3-
    4,9-10H2,(H2,21,23)/t14-,
    17-,19+/m0/s1;
    BGRWOLNAPSRJIS-UCLAIMLFSA-N    		 Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N
    )cc5; NC1=N[C]2(CO1)[CH]3CCOC[CH]3Oc4ccc
    (cc24)c5cncc(Cl)c5; NC1=N[C@]2(CO1)[C@H]
    3CCOC[C@@H]3Oc4ccc(cc24)c5cncc(Cl)c5; c1
    cc2c(cc1c3cc(cnc3)Cl)C4(COC(=N4)N)C5CCOC
    C5O2; c1cc2c(cc1c3cc(cnc3)Cl)[C@@]4(COC(
    =N4)N)[C@H]5CCOC[C@@H]5O2    		 (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
    3533
    2X6
    CHEMBL3262356
    ZINC000098208344    		 1 C21 H23 N7 O InChI=1S/C21H23N7O/c22-13
    -5-1-2-6-14(13)26-17-10-1
    6-18(21(29)25-11-24-16)20
    (28-17)27-15-7-3-4-12-8-9
    -23-19(12)15/h3-4,7-11,13
    -14,23H,1-2,5-6,22H2,(H,2
    4,25,29)(H2,26,27,28)/t13
    -,14+/m0/s1;
    JZLUCFJMWJDRIK-UONOGXRCSA-N    		 N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4c
    ccc5cc[nH]c45)n2; O=C1c2c(N=CN1)cc(nc2Nc
    4cccc3ccnc34)NC5CCCCC5N; c1cc2cc[nH]c2c(
    c1)Nc3c4c(cc(n3)NC5CCCCC5N)N=CNC4=O; N[C
    H]1CCCC[CH]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5c
    c[nH]c45)n2; c1cc2cc[nH]c2c(c1)Nc3c4c(cc
    (n3)N[C@@H]5CCCC[C@@H]5N)N=CNC4=O    		 7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one
    3534
    2X7    		 1 C6 H5 N O2 InChI=1S/C6H5NO2/c7-5-3-1
    -2-4-9-6(5)8/h1-4,7H/b7-5
    +;
    HQPIXVSGYRVKOL-FNORWQNLSA-N    		 N=C1C=CC=COC1=O; C1=CC(=N)C(=O)OC=C1; [H
    ]/N=C/1\C=CC=COC1=O; O=C1OC=CC=CC1=[N@H]    		 (3E)-3-iminooxepin-2(3H)-one;
    (4Z,6Z)-3-iminooxepin-2(3H)-one
    3535
    2X9
    ZINC000003942603    		 1 C17 H13 F3 N2 O2 S InChI=1S/C17H13F3N2O2S/c1
    -7-9(3-10(5-14(23)24)8(2)
    21-7)4-13-22-16-15(20)11(
    18)6-12(19)17(16)25-13/h3
    ,6H,4-5H2,1-2H3,(H,23,24);
    SGWFOCMKXJYHKO-UHFFFAOYSA-N    		 Cc1nc(C)c(Cc2sc3c(F)cc(F)c(F)c3n2)cc1CC(
    O)=O; O=C(O)Cc1cc(c(nc1C)C)Cc2nc3c(F)c(F
    )cc(F)c3s2; Cc1c(cc(c(n1)C)CC(=O)O)Cc2nc
    3c(c(cc(c3s2)F)F)F    		 {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
    3536
    2XA
    CHEMBL409102
    ZINC000008637970    		 3 C22 H20 Cl N O2 S InChI=1S/C22H20ClNO2S/c23
    -19-13-11-18(12-14-19)22(
    16-7-3-1-4-8-16,17-9-5-2-
    6-10-17)27-15-20(24)21(25
    )26/h1-14,20H,15,24H2,(H,
    25,26)/t20-/m0/s1;
    BSTXYLCINUXYQF-FQEVSTJZSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SC[C@
    @H](C(=O)O)N; N[C@@H](CSC(c1ccccc1)(c2cc
    ccc2)c3ccc(Cl)cc3)C(O)=O; c1ccc(cc1)C(c2
    ccccc2)(c3ccc(cc3)Cl)SCC(C(=O)O)N; N[CH]
    (CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O
    )=O; Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc
    2)c3ccccc3    		 (2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID
    3537
    2XB
    CHEMBL2426247
    ZINC000038262552    		 19 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-/m0/s1;
    VDHBMZRBPMTLGE-LBPRGKRZSA-N    		 Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[CH](CCC(O)
    =O)C(O)=O)c[nH]c2n1; O=C(O)C(NC(=O)c1ccc
    (cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O; c1cc
    (ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)N[C@@H
    ](CCC(=O)O)C(=O)O; Nc1nc(O)c2c(Cc3ccc(cc
    3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2n1
    ; c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)
    NC(CCC(=O)O)C(=O)O    		 N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
    3538
    2XC
    ZINC000098208346    		 1 C20 H21 N O2 InChI=1S/C20H21NO2/c22-19
    -11-5-4-10-18(19)20(23)12
    -14-21-13-6-9-17(15-21)16
    -7-2-1-3-8-16/h1-5,7-8,10
    -12,14,17,22H,6,9,13,15H2
    /b14-12+/t17-/m0/s1;
    DGYJHACBCFLLBR-VSOYFRJCSA-N    		 c1ccc(cc1)C2CCCN(C2)C=CC(=O)c3ccccc3O; O
    =C(\C=C\N2CCCC(c1ccccc1)C2)c3ccccc3O; Oc
    1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3
    ; Oc1ccccc1C(=O)C=CN2CCC[CH](C2)c3ccccc3
    ; c1ccc(cc1)[C@H]2CCCN(C2)/C=C/C(=O)c3cc
    ccc3O    		 (2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
    3539
    2XD
    CHEMBL3817933
    ZINC000098208347    		 8 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c19-1
    4-4-2-1-3-12(14)15(20)6-8
    -18-7-5-11-9-16-17-13(11)
    10-18/h1-4,6,8-9,19H,5,7,
    10H2,(H,16,17)/b8-6+;
    JCKBNTULKLTRHY-SOFGYWHQSA-N    		 Oc1ccccc1C(=O)C=CN2CCc3c[nH]nc3C2; c1ccc
    (c(c1)C(=O)/C=C/N2CCc3c[nH]nc3C2)O; Oc1c
    cccc1C(=O)/C=C/N2CCc3c[nH]nc3C2; O=C(c1c
    cccc1O)\C=C\N3CCc2cnnc2C3; c1ccc(c(c1)C(
    =O)C=CN2CCc3c[nH]nc3C2)O    		 (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
    3540
    2XE
    CHEMBL278240
    ZINC000000164869    		 1 C6 H5 Br S InChI=1S/C6H5BrS/c7-5-1-3
    -6(8)4-2-5/h1-4,8H;
    FTBCOQFMQSTCQQ-UHFFFAOYSA-N    		 Brc1ccc(S)cc1; Sc1ccc(Br)cc1; c1cc(ccc1S
    )Br    		 4-bromobenzenethiol
    3541
    2XF
    CHEMBL3318932
    ZINC000146548910    		 2 C21 H29 Cl2 N3 O3 InChI=1S/C21H29Cl2N3O3/c1
    -21(2,3)29-20(28)25-15-9-
    14(10-24-11-15)19(27)26(1
    6-7-8-16)12-13-5-4-6-17(2
    2)18(13)23/h4-6,14-16,24H
    ,7-12H2,1-3H3,(H,25,28)/t
    14-,15+/m1/s1;
    VPHFZAIDKCROMZ-CABCVRRESA-N    		 CC(C)(C)OC(=O)N[CH]1CNC[CH](C1)C(=O)N(Cc
    2cccc(Cl)c2Cl)C3CC3; CC(C)(C)OC(=O)N[C@@
    H]1CNC[C@@H](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C
    3CC3; CC(C)(C)OC(=O)NC1CC(CNC1)C(=O)N(Cc
    2cccc(c2Cl)Cl)C3CC3; CC(C)(C)OC(=O)N[C@H
    ]1C[C@H](CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3C
    C3; Clc1cccc(c1Cl)CN(C(=O)C2CNCC(NC(=O)O
    C(C)(C)C)C2)C3CC3    		 tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
    3542
    2XG
    ZINC000000404111    		 1 C6 H4 F2 S InChI=1S/C6H4F2S/c7-5-2-1
    -4(9)3-6(5)8/h1-3,9H;
    BGVRHDQMTMPAEZ-UHFFFAOYSA-N    		 Fc1ccc(S)cc1F; c1cc(c(cc1S)F)F 3,4-difluorobenzenethiol
    3543
    2XH
    CHEMBL4094874
    ZINC000001846581    		 2 C10 H8 S InChI=1S/C10H8S/c11-10-7-
    3-5-8-4-1-2-6-9(8)10/h1-7
    ,11H;
    SEXOVMIIVBKGGM-UHFFFAOYSA-N    		 Sc1cccc2ccccc12; Sc2cccc1ccccc12; c1ccc2
    c(c1)cccc2S    		 naphthalene-1-thiol
    3544
    2XI    		 1 C24 H33 N3 O3 InChI=1S/C24H33N3O3/c1-16
    (28)22(30)27(19-12-10-18(
    11-13-19)23(2,3)4)20(17-9
    -8-14-25-15-17)21(29)26-2
    4(5,6)7/h8-16,20,28H,1-7H
    3,(H,26,29)/t16-,20-/m1/s
    1;
    VNQJAMKKDIWKCG-OXQOHEQNSA-N    		 C[C@H](C(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c
    2cccnc2)C(=O)NC(C)(C)C)O; C[C@@H](O)C(=O
    )N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(
    cc2)C(C)(C)C; C[CH](O)C(=O)N([CH](C(=O)N
    C(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C; CC
    (C(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(
    =O)NC(C)(C)C)O    		 (2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide
    3545
    2XJ
    CHEMBL3358092
    ZINC000224698309    		 4 C22 H29 N5 O3 S2 InChI=1S/C22H29N5O3S2/c1-
    5-6-17-14(11-31-19-10-18(
    23)26-21(24)27-19)25-20(3
    2-17)13-7-8-15(29-4)16(9-
    13)30-12-22(2,3)28/h7-10,
    28H,5-6,11-12H2,1-4H3,(H4
    ,23,24,26,27);
    VSEGZQPURWAQMY-UHFFFAOYSA-N    		 n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CS
    c3nc(nc(N)c3)N; CCCc1c(nc(s1)c2ccc(c(c2)
    OCC(C)(C)O)OC)CSc3cc(nc(n3)N)N; CCCc1sc(
    nc1CSc2cc(N)nc(N)n2)c3ccc(OC)c(OCC(C)(C)
    O)c3    		 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol;
    1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
    3546
    2XK
    ZINC000098208348    		 1 C17 H14 N2 O5 InChI=1S/C17H14N2O5/c1-23
    -16-8-13(14(19(21)22)9-17
    (16)24-2)7-15(20)12-5-3-1
    1(10-18)4-6-12/h3-6,8-9H,
    7H2,1-2H3;
    IDNLSCLFQWBBHS-UHFFFAOYSA-N    		 COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(
    cc2)C#N; N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(
    OC)c2)[N+]([O-])=O; COc1cc(CC(=O)c2ccc(c
    c2)C#N)c(cc1OC)[N+]([O-])=O    		 4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
    3547
    2XL
    CHEMBL2426568
    ZINC000096283898    		 2 C18 H21 N5 O2 S2 InChI=1S/C18H21N5O2S2/c1-
    3-4-14-11(9-26-18-22-15(1
    9)8-16(20)23-18)21-17(27-
    14)10-5-6-13(25-2)12(24)7
    -10/h5-8,24H,3-4,9H2,1-2H
    3,(H4,19,20,22,23);
    UFTDEMPMKXDHOK-UHFFFAOYSA-N    		 CCCc1c(nc(s1)c2ccc(c(c2)O)OC)CSc3nc(cc(n
    3)N)N; n1c(c(sc1c2cc(O)c(OC)cc2)CCC)CSc3
    nc(N)cc(n3)N; CCCc1sc(nc1CSc2nc(N)cc(N)n
    2)c3ccc(OC)c(O)c3    		 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol;
    5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol
    3548
    2XM
    CHEMBL2426567
    ZINC000096283899    		 2 C21 H27 N5 O4 S2 InChI=1S/C21H27N5O4S2/c1-
    2-3-17-14(12-31-21-25-18(
    22)11-19(23)26-21)24-20(3
    2-17)13-4-5-15(29-8-6-27)
    16(10-13)30-9-7-28/h4-5,1
    0-11,27-28H,2-3,6-9,12H2,
    1H3,(H4,22,23,25,26);
    SVAHOUYXRPNIPY-UHFFFAOYSA-N    		 OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)c
    c(n2)N)cc3; CCCc1sc(nc1CSc2nc(N)cc(N)n2)
    c3ccc(OCCO)c(OCCO)c3; CCCc1c(nc(s1)c2ccc
    (c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N    		 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol);
    2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol
    3549
    2XN
    CHEMBL3358097
    ZINC000224698486    		 2 C20 H26 N6 O4 S3 InChI=1S/C20H26N6O4S3/c1-
    11-18(12(2)32-20-24-16(21
    )10-17(22)25-20)26-19(31-
    11)13-5-6-14(29-3)15(9-13
    )30-8-7-23-33(4,27)28/h5-
    6,9-10,12,23H,7-8H2,1-4H3
    ,(H4,21,22,24,25)/t12-/m1
    /s1;
    MBPWFMBRNJJXFY-GFCCVEGCSA-N    		 Cc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)
    C(C)Sc3nc(cc(n3)N)N; COc1ccc(cc1OCCN[S](
    C)(=O)=O)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N
    )n3; Cc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)
    C)OC)[C@@H](C)Sc3nc(cc(n3)N)N; O=S(=O)(N
    CCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)c
    c(n3)N)C)C; COc1ccc(cc1OCCN[S](C)(=O)=O)
    c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3    		 N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
    3550
    2XO
    CHEMBL2358377
    ZINC000000127800    		 10 C8 H8 N2 S InChI=1S/C8H8N2S/c11-5-8-
    9-6-3-1-2-4-7(6)10-8/h1-4
    ,11H,5H2,(H,9,10);
    XGIDEUICZZXBFQ-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CS; SCc1[nH]c2ccccc2
    n1; n2c1ccccc1nc2CS    		 1H-benzimidazol-2-ylmethanethiol
    3551
    2XP    		 1 C6 H7 N O3 InChI=1S/C6H7NO3/c7-5(6(9
    )10)3-1-2-4-8/h1-2,4,7H,3
    H2,(H,9,10)/b2-1-,7-5-;
    IZBQCPKKCVTOTK-PQZOIKATSA-N    		 O=C(O)C(=[N@H])C/C=C\C=O; OC(=O)C(=N)C\C
    =C/C=O; OC(=O)C(=N)CC=CC=O; C(C=CC=O)C(=
    N)C(=O)O; [H]/N=C(/C/C=C\C=O)\C(=O)O    		 (2Z,4Z)-2-imino-6-oxohex-4-enoic acid
    3552
    2XQ
    CHEMBL347048
    ZINC000001909570    		 2 C25 H23 F3 N2 O3 InChI=1S/C25H23F3N2O3/c1-
    16-22(15-32-21-9-8-18(26)
    24(27)25(21)28)33-20-7-2-
    6-19(23(16)20)31-12-4-11-
    30-14-17-5-3-10-29-13-17/
    h2-3,5-10,13,30H,4,11-12,
    14-15H2,1H3;
    FKIAZUIISXQFHC-UHFFFAOYSA-N    		 Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)
    c(F)c4F; Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3
    )COc4ccc(c(c4F)F)F; Cc1c(COc2ccc(F)c(F)c
    2F)oc3cccc(OCCCNCc4cccnc4)c13    		 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
    3553
    2XR
    ZINC000000546930    		 4 C10 H8 Cl N O InChI=1S/C10H8ClNO/c11-5-
    10(13)8-6-12-9-4-2-1-3-7(
    8)9/h1-4,6,12H,5H2;
    LLZQFAXTCYDVTR-UHFFFAOYSA-N    		 ClCC(=O)c1c[nH]c2ccccc12; ClCC(=O)c2c1cc
    ccc1nc2; c1ccc2c(c1)c(c[nH]2)C(=O)CCl    		 2-chloro-1-(1H-indol-3-yl)ethanone
    3554
    2XS
    CHEMBL551505
    ZINC000000915717    		 4 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c29-2
    3(27-19-5-1-3-14-4-2-12-2
    6-22(14)19)15-8-10-18(11-
    9-15)28-24(30)20-16-6-7-1
    7(13-16)21(20)25(28)31/h1
    -12,16-17,20-21H,13H2,(H,
    27,29)/t16-,17+,20+,21-;
    ZGSXEXBYLJIOGF-BTYSMDAFSA-N    		 O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH
    ]5[CH]6C[CH](C=C6)[CH]5C4=O; O=C(Nc1cccc
    2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6
    C[C@@H](C=C6)[C@@H]5C4=O; c1cc2cccnc2c(c
    1)NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C
    =C6; O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=
    O)C6C4C=CC(C4)C6C5=O; c1cc2cccnc2c(c1)NC
    (=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6C[C@H
    ]([C@@H]5C4=O)C=C6    		 4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
    3555
    2XT
    ZINC000263620461    		 2 C27 H40 N4 O11 InChI=1S/C27H40N4O11/c1-3
    -9-38-26-20(28-15(2)34)22
    (36)24(19(13-33)41-26)42-
    27-23(37)25(21(35)18(12-3
    2)40-27)39-14-17-11-31(30
    -29-17)10-16-7-5-4-6-8-16
    /h4-8,11,18-27,32-33,35-3
    7H,3,9-10,12-14H2,1-2H3,(
    H,28,34)/t18-,19-,20-,21+
    ,22-,23-,24-,25+,26-,27+/
    m1/s1;
    GGSLGSZWTJXVOE-UNBRQLBDSA-N    		 CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@
    H](CO)[C@H](O)[C@H](OCc3cn(Cc4ccccc4)nn3
    )[C@H]2O)[C@H](O)[C@H]1NC(C)=O; CCCO[C@H
    ]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]
    2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn
    (nn3)Cc4ccccc4)O)O)NC(=O)C; CCCOC1C(C(C(
    C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc
    4ccccc4)O)O)NC(=O)C; CCCO[CH]1O[CH](CO)[
    CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc
    4ccccc4)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O;
    O=C(NC4C(O)C(OC3OC(C(O)C(OCc1nnn(c1)Cc2c
    cccc2)C3O)CO)C(OC4OCCC)CO)C    		 propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside
    3556
    2XU
    ZINC000263620222    		 2 C28 H40 N4 O13 InChI=1S/C28H40N4O13/c1-3
    -7-41-27-21(29-14(2)35)23
    (39)25(20(12-34)44-27)45-
    28-24(40)26(22(38)19(11-3
    3)43-28)42-13-16-9-32(31-
    30-16)10-18(37)15-5-4-6-1
    7(36)8-15/h4-6,8-9,19-28,
    33-34,36,38-40H,3,7,10-13
    H2,1-2H3,(H,29,35)/t19-,2
    0-,21-,22+,23-,24-,25-,26
    +,27-,28+/m1/s1;
    ABYAFHNJWAOAFG-ONVHQJCOSA-N    		 CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C
    O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)OCc3cn(nn3)CC(=O)c4cccc(c4)O)O)O)NC(=O
    )C; CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO
    )O)OCc3cn(nn3)CC(=O)c4cccc(c4)O)O)O)NC(=
    O)C; CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](
    CO)[CH](O)[CH](OCc3cn(CC(=O)c4cccc(O)c4)
    nn3)[CH]2O)[CH](O)[CH]1NC(C)=O; O=C(c1cc
    cc(O)c1)Cn2nnc(c2)COC4C(O)C(OC(OC3C(OC(O
    CCC)C(NC(=O)C)C3O)CO)C4O)CO; CCCO[C@@H]1
    O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]
    (O)[C@H](OCc3cn(CC(=O)c4cccc(O)c4)nn3)[C
    @H]2O)[C@H](O)[C@H]1NC(C)=O    		 propyl 2-(acetylamino)-2-deoxy-4-O-[3-O-({1-[2-(3-hydroxyphenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methyl)-beta-D-galactopyranosyl]-beta-D-glucopyranoside
    3557
    2XW
    ZINC000263621165    		 2 C22 H34 N8 O11 InChI=1S/C22H34N8O11/c1-3
    -4-37-19-13(24-9(2)33)15(
    35)17(12(7-32)40-19)41-20
    -16(36)18(14(34)11(6-31)3
    9-20)38-8-10-5-30(29-26-1
    0)22-25-21(23)27-28-22/h3
    ,5,11-20,31-32,34-36H,1,4
    ,6-8H2,2H3,(H,24,33)(H3,2
    3,25,27,28)/t11-,12-,13-,
    14+,15-,16-,17-,18+,19-,2
    0+/m1/s1;
    WCBZMORIGCDSQZ-MRHFAZSRSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1
    OCC=C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H]
    (O2)CO)O)OCc3cn(nn3)c4nc([nH]n4)N)O)O; C
    C(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@
    H](CO)[C@H](O)[C@H](OCc3cn(nn3)c4n[nH]c(
    N)n4)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C; O=C
    (NC4C(O)C(OC3OC(C(O)C(OCc2nnn(c1nc(N)nn1
    )c2)C3O)CO)C(OC4OC/C=C)CO)C; CC(=O)N[CH]
    1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](
    OCc3cn(nn3)c4n[nH]c(N)n4)[CH]2O)[CH](CO)
    O[CH]1OCC=C; CC(=O)NC1C(C(C(OC1OCC=C)CO)
    OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)c4nc([nH]n
    4)N)O)O    		 prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
    3558
    2XX
    ZINC000005819503    		 1 C7 H10 O3 InChI=1S/C7H10O3/c1-3-5-7
    (9)6(8)4(2)10-5/h5,8H,3H2
    ,1-2H3/t5-/m1/s1;
    GWCRPYGYVRXVLI-RXMQYKEDSA-N    		 CC[C@@H]1C(=O)C(=C(O1)C)O; CC[CH]1OC(=C(
    O)C1=O)C; CC[C@H]1OC(=C(O)C1=O)C; O=C1C(
    O)=C(OC1CC)C; CCC1C(=O)C(=C(O1)C)O    		 (2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one
    3559
    2XY
    ZINC000058632730    		 1 C11 H12 F3 N3 O3 InChI=1S/C11H12F3N3O3/c12
    -11(13,14)8-1-2-9(10(7-8)
    17(18)19)15-16-3-5-20-6-4
    -16/h1-2,7,15H,3-6H2;
    XUPDNGHJBHPAKD-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc(ccc1NN2CCOCC2)C(F)(F)F;
    c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NN2CCOC
    C2    		 N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine
    3560
    2XZ
    CHEMBL2426570
    ZINC000096283896    		 2 C20 H25 N5 O3 S2 InChI=1S/C20H25N5O3S2/c1-
    3-4-16-13(11-29-20-24-17(
    21)10-18(22)25-20)23-19(3
    0-16)12-5-6-14(27-2)15(9-
    12)28-8-7-26/h5-6,9-10,26
    H,3-4,7-8,11H2,1-2H3,(H4,
    21,22,24,25);
    IFMIBDOPTYIDDA-UHFFFAOYSA-N    		 CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OC)CSc3nc(c
    c(n3)N)N; CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3
    ccc(OC)c(OCCO)c3; n1c(c(sc1c2cc(OCCO)c(O
    C)cc2)CCC)CSc3nc(N)cc(n3)N    		 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol;
    2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol
    3561
    2Y0
    CHEMBL2426565
    ZINC000096283901    		 2 C20 H26 N6 O3 S3 InChI=1S/C20H26N6O3S3/c1-
    3-5-16-15(12-30-20-25-17(
    21)11-18(22)26-20)24-19(3
    1-16)13-6-4-7-14(10-13)29
    -9-8-23-32(2,27)28/h4,6-7
    ,10-11,23H,3,5,8-9,12H2,1
    -2H3,(H4,21,22,25,26);
    ULNBDBXWVRBZMV-UHFFFAOYSA-N    		 CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CS
    c3nc(cc(n3)N)N; CCCc1sc(nc1CSc2nc(N)cc(N
    )n2)c3cccc(OCCN[S](C)(=O)=O)c3; O=S(=O)(
    NCCOc1cccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(
    n3)N)C    		 N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide;
    N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide
    3562
    2Y1
    ZINC000223775728    		 2 C21 H26 F N5 O2 S2 InChI=1S/C21H26FN5O2S2/c1
    -4-5-16-19(12(2)30-21-25-
    17(23)11-18(24)26-21)27-2
    0(31-16)13-6-7-14(28-3)15
    (10-13)29-9-8-22/h6-7,10-
    12H,4-5,8-9H2,1-3H3,(H4,2
    3,24,25,26)/t12-/m1/s1;
    MGRJEGAUWXSZGM-GFCCVEGCSA-N    		 CCCc1sc(nc1[C@@H](C)Sc2nc(N)cc(N)n2)c3cc
    c(OC)c(OCCF)c3; CCCc1sc(nc1[CH](C)Sc2nc(
    N)cc(N)n2)c3ccc(OC)c(OCCF)c3; CCCc1c(nc(
    s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)
    N; FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)C(Sc3
    nc(N)cc(n3)N)C; CCCc1c(nc(s1)c2ccc(c(c2)
    OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N    		 (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine;
    2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
    3563
    2Y2
    ZINC000050834615    		 1 C33 H48 N6 O5 S InChI=1S/C33H48N6O5S/c1-3
    -9-24(31(41)34-14-15-39-1
    6-18-44-19-17-39)21-29(40
    )27(20-23-10-5-4-6-11-23)
    37-32(42)28(22-45-2)38-33
    (43)30-35-25-12-7-8-13-26
    (25)36-30/h1,7-8,12-13,23
    -24,27-29,40H,4-6,9-11,14
    -22H2,2H3,(H,34,41)(H,35,
    36)(H,37,42)(H,38,43)/t24
    -,27+,28+,29-/m1/s1;
    MDCNERSXJOKFTF-ZLPBPMGLSA-N    		 CSC[CH](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[CH
    ](CC3CCCCC3)[CH](O)C[CH](CC#C)C(=O)NCCN4
    CCOCC4; CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1
    )[C@@H](C[C@@H](CC#C)C(=O)NCCN2CCOCC2)O)
    NC(=O)c3[nH]c4ccccc4n3; CSC[C@H](NC(=O)c
    1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[
    C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4; CS
    CC(C(=O)NC(CC1CCCCC1)C(CC(CC#C)C(=O)NCCN
    2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3; O=C(c2
    nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(
    C(=O)NCCN4CCOCC4)CC#C)CSC    		 N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa nyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide;
    CP-108,420
    3564
    2Y3
    CHEMBL3142429
    ZINC000026497405    		 1 C37 H58 N6 O6 InChI=1S/C37H58N6O6/c1-24
    (2)17-27(33(45)38-6)20-32
    (44)29(18-25-13-9-7-10-14
    -25)41-35(47)31(21-28-22-
    39-23-40-28)42-34(46)30(1
    9-26-15-11-8-12-16-26)43-
    36(48)49-37(3,4)5/h8,11-1
    2,15-16,22-25,27,29-32,44
    H,7,9-10,13-14,17-21H2,1-
    6H3,(H,38,45)(H,39,40)(H,
    41,47)(H,42,46)(H,43,48)/
    t27-,29+,30+,31+,32+/m1/s
    1;
    REDPJRNIRCVACW-UGMRNKNYSA-N    		 O=C(NC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(N
    C(=O)OC(C)(C)C)Cc1ccccc1)Cc2cncn2)CC3CCC
    CC3; CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](
    CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)
    [C@H](Cc3ccccc3)NC(=O)OC(C)(C)C; CC(C)C[
    C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H]
    (Cc2cnc[nH]2)NC(=O)[C@H](Cc3ccccc3)NC(=O
    )OC(C)(C)C)O)C(=O)NC; CC(C)CC(CC(C(CC1CC
    CCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3cccc
    c3)NC(=O)OC(C)(C)C)O)C(=O)NC; CNC(=O)[CH
    ](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[C
    H](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)NC(=
    O)OC(C)(C)C    		 N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide
    3565
    2Y4
    ZINC000098208349    		 1 C32 H49 F2 N5 O6 InChI=1S/C32H49F2N5O6/c1-
    3-4-15-24(28(41)37-25(20-
    22-11-7-5-8-12-22)27(40)3
    2(33,34)30(43)35-2)36-29(
    42)26(21-23-13-9-6-10-14-
    23)38-31(44)39-16-18-45-1
    9-17-39/h6,9-10,13-14,22,
    24-27,40H,3-5,7-8,11-12,1
    5-21H2,1-2H3,(H,35,43)(H,
    36,42)(H,37,41)(H,38,44)/
    t24-,25-,26-,27+/m0/s1;
    ZUBYZUAWOJPWQU-YIPNQBBMSA-N    		 CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](
    C(C(=O)NC)(F)F)O)NC(=O)[C@H](Cc2ccccc2)N
    C(=O)N3CCOCC3; CCCC[C@H](NC(=O)[C@H](Cc1
    ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CC
    CCC3)[C@@H](O)C(F)(F)C(=O)NC; O=C(NC(C(=
    O)NC(C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(=O)N
    C)CCCC)Cc2ccccc2)N3CCOCC3; CCCCC(C(=O)NC
    (CC1CCCCC1)C(C(C(=O)NC)(F)F)O)NC(=O)C(Cc
    2ccccc2)NC(=O)N3CCOCC3; CCCC[CH](NC(=O)[
    CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](
    CC3CCCCC3)[CH](O)C(F)(F)C(=O)NC    		 N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2 -yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide;
    CP-81,198
    3566
    2Y5
    ZINC000150349227    		 12 C47 H84 O16 P2 InChI=1S/C47H84O16P2/c1-3
    -5-7-9-11-13-15-17-19-20-
    22-24-26-28-30-32-34-36-4
    1(49)61-39(37-59-40(48)35
    -33-31-29-27-25-23-21-18-
    16-14-12-10-8-6-4-2)38-60
    -65(57,58)63-47-44(52)42(
    50)46(43(51)45(47)53)62-6
    4(54,55)56/h11,13,17,19,2
    2,24,28,30,39,42-47,50-53
    H,3-10,12,14-16,18,20-21,
    23,25-27,29,31-38H2,1-2H3
    ,(H,57,58)(H2,54,55,56)/b
    13-11-,19-17-,24-22-,30-2
    8-/t39-,42-,43+,44-,45-,4
    6+,47+/m1/s1;
    ROKMWIUSHIHOGI-BWTMTLBLSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C
    (C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=C
    CC=CCC=CCC=CCCCCC; O=C(OCC(OC(=O)CCC\C=C
    /C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC1C(
    O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P
    ](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[
    P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=
    C/C/C=C\C\C=C/C\C=C/CCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@
    H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=
    O)CCCC=CCC=CCC=CCC=CCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O
    )[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)
    OC(=O)CCCC=CCC=CCC=CCC=CCCCCC    		 (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;
    Phosphatidylinositol-4-phosphate;
    PI4P
    3567
    2Y6
    CHEMBL3746320
    ZINC000207144720    		 2 C26 H25 Cl N2 O3 S2 InChI=1S/C26H25ClN2O3S2/c
    1-26(2,30)17-12-13-28-22(
    15-17)20-8-5-6-16-14-23(3
    3-25(16)20)24(19-7-3-4-9-
    21(19)27)29-34(31,32)18-1
    0-11-18/h3-9,12-15,18,24,
    29-30H,10-11H2,1-2H3/t24-
    /m1/s1;
    CNKIRALQQHARGB-XMMPIXPASA-N    		 CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4ccccc
    4Cl)NS(=O)(=O)C5CC5)O; CC(C)(O)c1ccnc(c1
    )c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)
    c5ccccc5Cl; CC(C)(c1ccnc(c1)c2cccc3c2sc(
    c3)[C@@H](c4ccccc4Cl)NS(=O)(=O)C5CC5)O;
    Clc1ccccc1C(c3sc2c(cccc2c3)c4nccc(c4)C(O
    )(C)C)NS(=O)(=O)C5CC5; CC(C)(O)c1ccnc(c1
    )c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c
    5ccccc5Cl    		 N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
    3568
    2Y7
    ZINC000224698418    		 2 C19 H22 F N5 O2 S2 InChI=1S/C19H22FN5O2S2/c1
    -10-17(11(2)29-19-23-15(2
    1)9-16(22)24-19)25-18(28-
    10)12-4-5-13(26-3)14(8-12
    )27-7-6-20/h4-5,8-9,11H,6
    -7H2,1-3H3,(H4,21,22,23,2
    4)/t11-/m0/s1;
    PLRSHXVGFPURIR-NSHDSACASA-N    		 COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@H](C)Sc3n
    c(N)cc(N)n3; Cc1c(nc(s1)c2ccc(c(c2)OCCF)
    OC)C(C)Sc3nc(cc(n3)N)N; FCCOc1c(OC)ccc(c
    1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C; Cc1c(
    nc(s1)c2ccc(c(c2)OCCF)OC)[C@H](C)Sc3nc(c
    c(n3)N)N; COc1ccc(cc1OCCF)c2sc(C)c(n2)[C
    H](C)Sc3nc(N)cc(N)n3    		 (S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine;
    2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
    3569
    2Y8
    ZINC000224698375    		 2 C19 H22 F N5 O2 S2 InChI=1S/C19H22FN5O2S2/c1
    -10-17(11(2)29-19-23-15(2
    1)9-16(22)24-19)25-18(28-
    10)12-4-5-13(26-3)14(8-12
    )27-7-6-20/h4-5,8-9,11H,6
    -7H2,1-3H3,(H4,21,22,23,2
    4)/t11-/m1/s1;
    PLRSHXVGFPURIR-LLVKDONJSA-N    		 Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(
    cc(n3)N)N; FCCOc1c(OC)ccc(c1)c2nc(c(s2)C
    )C(Sc3nc(N)cc(n3)N)C; COc1ccc(cc1OCCF)c2
    sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3; Cc1c
    (nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc
    (cc(n3)N)N; COc1ccc(cc1OCCF)c2sc(C)c(n2)
    [CH](C)Sc3nc(N)cc(N)n3    		 (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine;
    2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
    3570
    2Y9
    CHEMBL3318957
    ZINC000098208350    		 2 C26 H42 N4 O4 InChI=1S/C26H42N4O4/c1-6-
    34-15-19(11-16(2)3)29-25(
    32)21-13-27-14-22(24(21)3
    1)26(33)30(20-8-9-20)23-1
    0-7-18(12-28-23)17(4)5/h7
    ,10,12,16-17,19-22,24,27,
    31H,6,8-9,11,13-15H2,1-5H
    3,(H,29,32)/t19-,21-,22+,
    24-/m1/s1;
    YOVGCKBDPOHLAV-CNIHBODFSA-N    		 CCOCC(CC(C)C)NC(=O)C1CNCC(C1O)C(=O)N(c2c
    cc(cn2)C(C)C)C3CC3; CCOC[CH](CC(C)C)NC(=
    O)[CH]1CNC[CH]([CH]1O)C(=O)N(C2CC2)c3ccc
    (cn3)C(C)C; CCOC[C@@H](CC(C)C)NC(=O)[C@@
    H]1CNC[C@@H]([C@@H]1O)C(=O)N(C2CC2)c3ccc
    (cn3)C(C)C; CCOC[C@@H](CC(C)C)NC(=O)[C@@
    H]1CNC[C@@H]([C@@H]1O)C(=O)N(c2ccc(cn2)C
    (C)C)C3CC3; O=C(N(c1ncc(cc1)C(C)C)C2CC2)
    C3C(O)C(C(=O)NC(CC(C)C)COCC)CNC3    		 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
    3571
    2YA
    CHEMBL549612
    ZINC000043020550    		 16 C19 H15 Cl N4 O2 InChI=1S/C19H15ClN4O2/c1-
    13(17-12-23(22-21-17)15-8
    -6-14(20)7-9-15)26-19-10-
    11-24(25)18-5-3-2-4-16(18
    )19/h2-13H,1H3/t13-/m1/s1;
    SVKHERCOWKMPQO-CYBMUJFWSA-N    		 C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn
    3)c4ccc(Cl)cc4; C[CH](Oc1cc[n+]([O-])c2c
    cccc12)c3cn(nn3)c4ccc(Cl)cc4; [O-][n+]4c
    1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc
    4; CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4
    c3cccc4)[O-]; C[C@H](c1cn(nn1)c2ccc(cc2)
    Cl)Oc3cc[n+](c4c3cccc4)[O-]    		 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline
    3572
    2YB
    CHEMBL1829174
    DB12491
    ZINC000068208039    		 3 C29 H32 O7 S InChI=1S/C29H32O7S/c1-19-
    12-25(34-10-5-11-37(3,32)
    33)13-20(2)29(19)22-7-4-6
    -21(14-22)17-35-24-8-9-26
    -23(15-28(30)31)18-36-27(
    26)16-24/h4,6-9,12-14,16,
    23H,5,10-11,15,17-18H2,1-
    3H3,(H,30,31)/t23-/m1/s1;
    BZCALJIHZVNMGJ-HSZRJFAPSA-N    		 O=S(=O)(C)CCCOc1cc(c(c(c1)C)c2cccc(c2)CO
    c4ccc3c(OCC3CC(=O)O)c4)C; Cc1cc(OCCC[S](
    C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[C@@H](CO
    c4c3)CC(O)=O)c2; Cc1cc(cc(c1c2cccc(c2)CO
    c3ccc4c(c3)OC[C@H]4CC(=O)O)C)OCCCS(=O)(=
    O)C; Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)O
    CC4CC(=O)O)C)OCCCS(=O)(=O)C; Cc1cc(OCCC[
    S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[CH](C
    Oc4c3)CC(O)=O)c2    		 [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
    3573
    2YC
    ZINC000050875538    		 4 C12 H21 N3 O3 InChI=1S/C12H21N3O3/c1-8-
    5-7-14-10(8)11(16)15-6-3-
    2-4-9(13)12(17)18/h7-10H,
    2-6,13H2,1H3,(H,15,16)(H,
    17,18)/t8-,9-,10-/m0/s1;
    ZFOMKMMPBOQKMC-GUBZILKMSA-N    		 O=C(NCCCCC(C(=O)O)N)C1N=CCC1C; C[C@H]1CC
    =N[C@@H]1C(=O)NCCCC[C@@H](C(=O)O)N; CC1C
    C=NC1C(=O)NCCCCC(C(=O)O)N; C[CH]1CC=N[CH
    ]1C(=O)NCCCC[CH](N)C(O)=O; C[C@H]1CC=N[C
    @@H]1C(=O)NCCCC[C@H](N)C(O)=O    		 N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine
    3574
    2YD
    ZINC000103524816    		 4 C29 H44 O6 InChI=1S/C29H44O6/c1-14-8
    -9-22-18(5)24(30)19(6)28(
    34-22)23-21-13-29(33,17(4
    )12-16(3)11-15(2)10-14)35
    -27(21)20(7)25(31)26(23)3
    2/h10,14,16-19,21-22,24,2
    8,30,32-33H,8-9,11-13H2,1
    -7H3/b15-10+/t14-,16+,17-
    ,18-,19+,21+,22+,24-,28+,
    29+/m0/s1;
    YTIDBLWNOPLNOU-XOIIUOJKSA-N    		 CC1CCC2C(C(C(C(O2)C3=C(C(=O)C(=C4C3CC(O4
    )(C(CC(CC(=C1)C)C)C)O)C)O)C)O)C; C[C@H]1
    C[C@H](C)[C@@]2(O)C[C@H]3C(=C(C)C(=O)C(=
    C3[C@@H]4O[C@H](CC[C@H](C)\C=C(/C)C1)[C@
    H](C)[C@H](O)[C@H]4C)O)O2; O=C1C(=C2OC3(
    O)C(CC(CC(=CC(C)CCC4OC(C(=C1O)C2C3)C(C)C
    (O)C4C)C)C)C)C; C[C@H]\1CC[C@@H]2[C@@H](
    [C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C(=C4[C
    @@H]3C[C@@](O4)([C@H](C[C@@H](C/C(=C1)/C
    )C)C)O)C)O)C)O)C; C[CH]1C[CH](C)[C]2(O)C
    [CH]3C(=C(C)C(=O)C(=C3[CH]4O[CH](CC[CH](
    C)C=C(C)C1)[CH](C)[CH](O)[CH]4C)O)O2    		 (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one;
    Kendomycin
    3575
    2YE
    CHEMBL5093381    		 1 C16 H16 N4 O InChI=1S/C16H16N4O/c1-20(
    2)16(21)13-8-10(3-4-14(13
    )17)12-7-11-5-6-18-15(11)
    19-9-12/h3-9H,17H2,1-2H3,
    (H,18,19);
    NYTIYMREXUPYRJ-UHFFFAOYSA-N    		 CN(C)C(=O)c1cc(ccc1N)c1cc2cc[NH]c2nc1; C
    N(C)C(=O)c1cc(ccc1N)c2cc3cc[nH]c3nc2; CN
    (C)C(=O)c1cc(ccc1N)c2cnc3[nH]ccc3c2    		 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
    3576
    2YF
    ZINC000098208351    		 4 C12 H21 N3 O3 InChI=1S/C12H21N3O3/c13-9
    (12(17)18)5-1-3-8-15-11(1
    6)10-6-2-4-7-14-10/h7,9-1
    0H,1-6,8,13H2,(H,15,16)(H
    ,17,18)/t9-,10+/m0/s1;
    KRPZACZJBBRBIT-VHSXEESVSA-N    		 C1CC=NC(C1)C(=O)NCCCCC(C(=O)O)N; O=C(NCC
    CCC(C(=O)O)N)C1N=CCCC1; C1CC=N[C@H](C1)C
    (=O)NCCCC[C@@H](C(=O)O)N; N[C@@H](CCCCNC
    (=O)[C@H]1CCCC=N1)C(O)=O; N[CH](CCCCNC(=
    O)[CH]1CCCC=N1)C(O)=O    		 N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-lysine
    3577
    2YG
    ZINC000034893631    		 4 C12 H26 N4 O3 InChI=1S/C12H26N4O3/c13-7
    -3-1-5-9(14)11(17)16-8-4-
    2-6-10(15)12(18)19/h9-10H
    ,1-8,13-15H2,(H,16,17)(H,
    18,19)/t9-,10-/m0/s1;
    ISWYJQKGNGBKJG-UWVGGRQHSA-N    		 NCCCC[CH](N)C(=O)NCCCC[CH](N)C(O)=O; C(C
    CN)CC(C(=O)NCCCCC(C(=O)O)N)N; NCCCC[C@H]
    (N)C(=O)NCCCC[C@H](N)C(O)=O; O=C(O)C(N)C
    CCCNC(=O)C(N)CCCCN; C(CCN)C[C@@H](C(=O)N
    CCCC[C@@H](C(=O)O)N)N    		 N~6~-L-lysyl-L-lysine
    3578
    2YH
    ZINC000098208352    		 4 C10 H22 N4 O3 InChI=1S/C10H22N4O3/c11-5
    -1-3-7(12)9(15)14-6-2-4-8
    (13)10(16)17/h7-8H,1-6,11
    -13H2,(H,14,15)(H,16,17)/
    t7-,8+/m1/s1;
    MCMLHDBHZRLOED-SFYZADRCSA-N    		 O=C(O)C(N)CCCNC(=O)C(N)CCCN; NCCC[C@@H](
    N)C(=O)NCCC[C@H](N)C(O)=O; NCCC[CH](N)C(
    =O)NCCC[CH](N)C(O)=O; C(C[C@H](C(=O)NCCC
    [C@@H](C(=O)O)N)N)CN; C(CC(C(=O)NCCCC(C(
    =O)O)N)N)CN    		 N~5~-D-ornithyl-L-ornithine
    3579
    2YI    		 2 C27 H32 Br N3 O5 InChI=1S/C27H32BrN3O5/c1-
    4-27(5-2,18-32)26(35)29-2
    3-15-20(14-21(16-23)25(34
    )36-3)24(33)31-12-10-30(1
    1-13-31)17-19-6-8-22(28)9
    -7-19/h6-9,14-16,18H,4-5,
    10-13,17H2,1-3H3,(H,29,35
    );
    DFOATAYHEDCOCM-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=
    O)N2CCN(CC2)Cc3ccc(cc3)Br; CCC(CC)(C=O)C
    (=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br
    )cc3)C(=O)OC    		 methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
    3580
    2YJ
    ZINC000098208353    		 2 C11 H24 N4 O3 InChI=1S/C11H24N4O3/c12-6
    -2-1-4-8(13)10(16)15-7-3-
    5-9(14)11(17)18/h8-9H,1-7
    ,12-14H2,(H,15,16)(H,17,1
    8)/t8-,9+/m1/s1;
    IIZZYHGWMHUAMZ-BDAKNGLRSA-N    		 C(CCN)C[C@H](C(=O)NCCC[C@@H](C(=O)O)N)N;
    NCCCC[CH](N)C(=O)NCCC[CH](N)C(O)=O; NCC
    CC[C@@H](N)C(=O)NCCC[C@H](N)C(O)=O; C(CC
    N)CC(C(=O)NCCCC(C(=O)O)N)N; O=C(O)C(N)CC
    CNC(=O)C(N)CCCCN    		 N~5~-D-lysyl-L-ornithine
    3581
    2YK
    CHEMBL3326128
    ZINC000098208354    		 1 C17 H16 N6 O2 S InChI=1S/C17H16N6O2S/c1-2
    2-10-11(9-18-22)17-20-19-
    15-6-7-16(21-23(15)17)26-
    14-8-12(24-2)4-5-13(14)25
    -3/h4-10H,1-3H3;
    RAHGVIZTQAHVRX-UHFFFAOYSA-N    		 Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC
    ; COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c
    4)c1; n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)
    ccc4OC    		 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
    3582
    2YL
    ZINC000016889990    		 1 C9 H8 N4 O InChI=1S/C9H8N4O/c10-8-11
    -7(12-9(14)13-8)6-4-2-1-3
    -5-6/h1-5H,(H3,10,11,12,1
    3,14);
    ZBKCUYOBOGCDKC-UHFFFAOYSA-N    		 O=C1N=C(N=C(N)N1)c2ccccc2; c1ccc(cc1)C2=
    NC(=O)NC(=N2)N; NC1=NC(=NC(=O)N1)c2ccccc
    2    		 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one
    3583
    2YM
    CHEMBL3298181
    ZINC000098208355    		 1 C16 H21 N7 O InChI=1S/C16H21N7O/c17-15
    -19-11-9-13-12(8-10(11)14
    (24)22-15)20-16(21-13)18-
    4-7-23-5-2-1-3-6-23/h8-9H
    ,1-7H2,(H2,18,20,21)(H3,1
    7,19,22,24);
    BIGVTSCIEIRKFZ-UHFFFAOYSA-N    		 c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC(=NC2=
    O)N; O=C4N=C(N)Nc2c4cc3nc(NCCN1CCCCC1)nc
    3c2; NC1=NC(=O)c2cc3nc(NCCN4CCCCC4)[nH]c
    3cc2N1    		 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    3584
    2YN
    ZINC000096085266    		 1 C6 H20 O30 P8 InChI=1S/C6H20O30P8/c7-37
    (8,9)29-1-2(30-38(10,11)1
    2)5(33-43(25,26)35-41(19,
    20)21)4(32-40(16,17)18)6(
    3(1)31-39(13,14)15)34-44(
    27,28)36-42(22,23)24/h1-6
    H,(H,25,26)(H,27,28)(H2,7
    ,8,9)(H2,10,11,12)(H2,13,
    14,15)(H2,16,17,18)(H2,19
    ,20,21)(H2,22,23,24)/t1-,
    2-,3-,4-,5+,6-/m0/s1;
    HHQOOERQSFJGEP-ZSIQDKGESA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)OP(=O)(
    O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O; O=P(O)(O)OC1C(OP(=O)(O
    )O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(
    OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O; O[P](O
    )(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[
    P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O
    )[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]1O[
    P](O)(O)=O; [C@H]1([C@H](C([C@H]([C@H](C
    1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O
    )O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)
    (O)O; O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O
    )[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](
    O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH
    ]1O[P](O)(O)=O    		 (1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
    3585
    2YO
    CHEMBL3298182
    ZINC000098208356    		 1 C16 H20 N6 O InChI=1S/C16H20N6O/c23-15
    -11-8-13-14(9-12(11)18-10
    -19-15)21-16(20-13)17-4-7
    -22-5-2-1-3-6-22/h8-10H,1
    -7H2,(H2,17,20,21)(H,18,1
    9,23);
    NFLZHTAOFKJMSG-UHFFFAOYSA-N    		 c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O
    ; O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12
    ; O=C4N=CNc2c4cc3nc(NCCN1CCCCC1)nc3c2    		 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    3586
    2YP
    ZINC000098208357    		 1 C19 H30 N2 O12 InChI=1S/C19H30N2O12/c1-6
    (17(27)28)30-16-12(21-8(3
    )24)18-29-5-10(32-18)15(1
    6)33-19-11(20-7(2)23)14(2
    6)13(25)9(4-22)31-19/h6,9
    -16,18-19,22,25-26H,4-5H2
    ,1-3H3,(H,20,23)(H,21,24)
    (H,27,28)/t6-,9-,10-,11-,
    12-,13-,14-,15-,16-,18-,1
    9+/m1/s1;
    MWWQKONGFKUAEK-STFZFCBQSA-N    		 O=C(O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)
    C2OC(OC2)C3NC(=O)C)C; C[CH](O[CH]1[CH](N
    C(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH](C
    O)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O; CC(
    C(=O)O)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O
    )NC(=O)C)O2)NC(=O)C; C[C@@H](O[C@@H]1[C@
    @H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C
    @@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC
    (C)=O)C(O)=O; C[C@H](C(=O)O)O[C@@H]1[C@H
    ]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@
    H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(
    =O)C    		 (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
    3587
    2YQ
    CHEMBL3137320
    DB11760
    ZINC000072318110    		 16 C19 H14 F2 N6 O InChI=1S/C19H14F2N6O/c1-2
    7-18(22-8-23-27)15-16(9-2
    -4-10(20)5-3-9)24-13-7-11
    (21)6-12-14(13)17(15)25-2
    6-19(12)28/h2-8,15-16,24H
    ,1H3,(H,26,28)/t15-,16-/m
    1/s1;
    HWGQMRYQVZSGDQ-HZPDHXFCSA-N    		 Fc1ccc(cc1)C5Nc2c3c(cc(F)c2)C(=O)NN=C3C5
    c4ncnn4C; Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(c
    c4c3C2=NNC4=O)F)c5ccc(cc5)F; Cn1ncnc1[CH
    ]2[CH](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)
    cc5; Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=
    O)NN=C2c34)c5ccc(F)cc5; Cn1c(ncn1)C2C(Nc
    3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F    		 (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one;
    Talazoparib
    3588
    2YR
    ZINC000098208358    		 0 C11 H18 N3 O7 P S InChI=1S/C11H18N3O7PS/c15
    -7-5-10(21-8(7)6-20-22(17
    ,18)19)14-3-1-9(12-2-4-23
    )13-11(14)16/h1,3,7-8,10,
    15,23H,2,4-6H2,(H,12,13,1
    6)(H2,17,18,19)/t7-,8+,10
    +/m0/s1;
    OJZURBTUERORPR-QXFUBDJGSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)NCCS)COP(=O)(O)O)
    O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)
    N2C=CC(=NC2=O)NCCS; O=P(O)(O)OCC2OC(N1C(
    =O)N=C(NCCS)C=C1)CC2O; O[CH]1C[CH](O[CH]
    1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCCS; C1[C@
    @H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCCS)COP(
    =O)(O)O)O    		 2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate)
    3589
    2YS
    ZINC000098208359    		 2 C18 H37 Cl N4 O3 InChI=1S/C18H37ClN4O3/c1-
    11(2)9-14(23-18(26)16(21)
    12(3)4)17(25)22-13(15(24)
    10-19)7-5-6-8-20/h11-16,2
    4H,5-10,20-21H2,1-4H3,(H,
    22,25)(H,23,26)/t13-,14-,
    15+,16+/m0/s1;
    NJRUTHUXGPMPJA-CAOSSQGBSA-N    		 CC(C)CC(C(=O)NC(CCCCN)C(CCl)O)NC(=O)C(C(
    C)C)N; CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)[
    C@@H](CCl)O)NC(=O)[C@@H](C(C)C)N; CC(C)C
    [C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](C
    CCCN)[C@H](O)CCl; CC(C)C[CH](NC(=O)[CH](
    N)C(C)C)C(=O)N[CH](CCCCN)[CH](O)CCl; O=C
    (NC(CCCCN)C(O)CCl)C(NC(=O)C(N)C(C)C)CC(C
    )C    		 D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide;
    D-VAL-LEU-LYS-chloromethylketone
    3590
    2YT
    ZINC000098208360    		 1 C25 H35 Cl N6 O3 InChI=1S/C25H35ClN6O3/c26
    -16-22(33)20(12-7-13-30-2
    5(28)29)31-24(35)21(15-18
    -10-5-2-6-11-18)32-23(34)
    19(27)14-17-8-3-1-4-9-17/
    h1-6,8-11,19-22,33H,7,12-
    16,27H2,(H,31,35)(H,32,34
    )(H4,28,29,30)/t19-,20-,2
    1-,22+/m0/s1;
    ZKHBINZTIMXMQW-MYGLTJDJSA-N    		 c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(C
    CCNC(=N)N)C(CCl)O)N; [H]/N=C(/N)\NCCC[C@
    @H]([C@@H](CCl)O)NC(=O)[C@H](Cc1ccccc1)N
    C(=O)[C@H](Cc2ccccc2)N; N[CH](Cc1ccccc1)
    C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)
    =N)[CH](O)CCl; ClCC(O)C(NC(=O)C(NC(=O)C(
    N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N; N[
    C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C
    (=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl    		 L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide;
    PHE-PHE-ARG-chloromethylketone
    3591
    2YU
    CHEMBL3326430
    ZINC000026506563    		 1 C6 H7 N O S InChI=1S/C6H7NOS/c1-5-2-3
    -7(8)6(9)4-5/h2-4,8H,1H3;
    RCWJCTXRXJZSQK-UHFFFAOYSA-N    		 CC1=CC(=S)N(O)C=C1; CC1=CC(=S)N(C=C1)O;
    S=C1C=C(C=CN1O)C    		 1-hydroxy-4-methylpyridine-2(1H)-thione
    3592
    2YV
    CHEMBL4474826
    ZINC000087722342    		 1 C17 H16 N6 O InChI=1S/C17H16N6O/c18-16
    -20-12-9-14-13(8-11(12)15
    (24)23-16)21-17(22-14)19-
    7-6-10-4-2-1-3-5-10/h1-5,
    8-9H,6-7H2,(H2,19,21,22)(
    H3,18,20,23,24);
    IGMWKNNADHYQOB-UHFFFAOYSA-N    		 O=C2c3cc1nc(nc1cc3N=C(N)N2)NCCc4ccccc4;
    c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=
    O)N; NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C
    (=O)N1    		 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    3593
    2YW
    CHEMBL4469249
    ZINC000230498151    		 1 C19 H18 N6 O3 InChI=1S/C19H18N6O3/c1-28
    -17(27)11-4-2-10(3-5-11)6
    -7-21-19-23-14-8-12-13(9-
    15(14)24-19)22-18(20)25-1
    6(12)26/h2-5,8-9H,6-7H2,1
    H3,(H2,21,23,24)(H3,20,22
    ,25,26);
    OYIIDOTURROWKC-UHFFFAOYSA-N    		 O=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N
    )NC3=O)c4; COC(=O)c1ccc(CCNc2[nH]c3cc4C(
    =O)NC(=Nc4cc3n2)N)cc1; COC(=O)c1ccc(cc1)
    CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N    		 methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
    3594
    2YX
    CHEMBL4483739
    ZINC000230498210    		 1 C18 H15 N7 O InChI=1S/C18H15N7O/c19-9-
    11-3-1-10(2-4-11)5-6-21-1
    8-23-14-7-12-13(8-15(14)2
    4-18)22-17(20)25-16(12)26
    /h1-4,7-8H,5-6H2,(H2,21,2
    3,24)(H3,20,22,25,26);
    NYFZULJQMISTPE-UHFFFAOYSA-N    		 NC1=Nc2cc3nc(NCCc4ccc(cc4)C#N)[nH]c3cc2C
    (=O)N1; N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N
    =C(N)NC3=O)c4; c1cc(ccc1CCNc2[nH]c3cc4c(
    cc3n2)N=C(NC4=O)N)C#N    		 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
    3595
    2YY
    CHEMBL4476149
    ZINC000230498257    		 1 C18 H16 N6 O3 InChI=1S/C18H16N6O3/c19-1
    7-21-12-8-14-13(7-11(12)1
    5(25)24-17)22-18(23-14)20
    -6-5-9-1-3-10(4-2-9)16(26
    )27/h1-4,7-8H,5-6H2,(H,26
    ,27)(H2,20,22,23)(H3,19,2
    1,24,25);
    TZNQMGFEWYPGDR-UHFFFAOYSA-N    		 c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O
    )N)C(=O)O; O=C(O)c1ccc(cc1)CCNc2nc4c(n2)
    cc3c(N=C(N)NC3=O)c4; NC1=Nc2cc3nc(NCCc4c
    cc(cc4)C(O)=O)[nH]c3cc2C(=O)N1    		 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
    3596
    2YZ
    ZINC000230531319    		 1 C16 H14 F N O4 InChI=1S/C16H14FNO4/c17-1
    2-6-7-13(14(8-12)22-10-15
    (19)20)16(21)18-9-11-4-2-
    1-3-5-11/h1-8H,9-10H2,(H,
    18,21)(H,19,20);
    RQCSQAIXIUJOJU-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccc(cc2OCC(=O)O)F; OC
    (=O)COc1cc(F)ccc1C(=O)NCc2ccccc2; O=C(O)
    COc2cc(F)ccc2C(=O)NCc1ccccc1    		 [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
    3597
    2Z0    		 2 C26 H37 Cl N7 O7 S InChI=1S/C26H36ClN7O7S/c1
    -34(2)21-7-3-5-16-13-17(8
    -9-18(16)21)42(40,41)33-2
    0(10-11-24(37)38)25(39)31
    -15-23(36)32-19(22(35)14-
    27)6-4-12-30-26(28)29/h3,
    5,7-9,13,19-20,33H,4,6,10
    -12,14-15H2,1-2H3,(H,31,3
    9)(H,32,36)(H,37,38)(H4,2
    8,29,30)/p+1/t19-,20-/m0/
    s1;
    VKQAIOBCWDJDIP-PMACEKPBSA-O    		 CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[CH](CC
    C(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+]
    )C(=O)CCl; CN(C)c1cccc2c1ccc(c2)S(=O)(=O
    )NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=[NH2+
    ])N)C(=O)CCl; ClCC(=O)C(NC(=O)CNC(=O)C(N
    S(=O)(=O)c2ccc1c(cccc1N(C)C)c2)CCC(=O)O)
    CCCNC(=[NH2+])\\N; CN(C)c1cccc2c1ccc(c2)
    S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[
    C@@H](CCCNC(=[NH2+])N)C(=O)CCl; CN(C)c1c
    ccc2cc(ccc12)[S](=O)(=O)N[C@@H](CCC(O)=O
    )C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=
    O)CCl    		 N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl) butyl]glycinamide;
    dansyl-Glu-Gly-Arg-chloromethyl-ketone
    3598
    2Z3    		 2 C32 H49 F2 N5 O7 InChI=1S/C32H49F2N5O7/c1-
    3-4-15-24(27(40)38-26(21-
    23-13-9-6-10-14-23)32(44,
    45)31(33,34)29(42)35-2)36
    -28(41)25(20-22-11-7-5-8-
    12-22)37-30(43)39-16-18-4
    6-19-17-39/h5,7-8,11-12,2
    3-26,44-45H,3-4,6,9-10,13
    -21H2,1-2H3,(H,35,42)(H,3
    6,41)(H,37,43)(H,38,40)/t
    24-,25-,26-/m0/s1;
    IPZOKQNUWWOCTK-GSDHBNRESA-N    		 CCCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CC
    OCC2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)
    C(=O)NC; O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC
    1)C(O)(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N
    3CCOCC3; CCCC[C@H](NC(=O)[C@H](Cc1ccccc1
    )NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C
    (O)(O)C(F)(F)C(=O)NC    		 N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide;
    CP-81,282
    3599
    2Z4
    CHEMBL25589
    ZINC000095608561    		 2 C46 H59 N5 O9 InChI=1S/C46H59N5O9/c1-29
    (2)38(42(54)48-27-33-20-2
    3-35(59-7)25-37(33)52)50-
    43(55)39(47-26-31-18-21-3
    4(58-6)22-19-31)40(53)36(
    24-30-14-10-8-11-15-30)49
    -44(56)41(46(3,4)5)51-45(
    57)60-28-32-16-12-9-13-17
    -32/h8-23,25,29,36,38-41,
    47,52-53H,24,26-28H2,1-7H
    3,(H,48,54)(H,49,56)(H,50
    ,55)(H,51,57)/t36-,38-,39
    +,40+,41+/m0/s1;
    YRESVHUBNCFVEW-FSYSLULESA-N    		 O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)
    C(NCc3ccc(OC)cc3)C(=O)NC(C(=O)NCc4ccc(OC
    )cc4O)C(C)C)C(C)(C)C; CC(C)C(C(=O)NCc1cc
    c(cc1O)OC)NC(=O)C(C(C(Cc2ccccc2)NC(=O)C(
    C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)
    OC; CC(C)[C@@H](C(=O)NCc1ccc(cc1O)OC)NC(
    =O)[C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[
    C@H](C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc
    (cc4)OC; COc1ccc(CN[CH]([CH](O)[CH](Cc2c
    cccc2)NC(=O)[CH](NC(=O)OCc3ccccc3)C(C)(C
    )C)C(=O)N[CH](C(C)C)C(=O)NCc4ccc(OC)cc4O
    )cc1; COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2c
    cccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)
    (C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccc(OC)
    cc4O)cc1    		 benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate;
    SDZ283-910
    3600
    2Z5    		 1 C18 H23 F6 N4 O3 InChI=1S/C18H22F6N4O3/c1-
    10(14(29)27-12-7-5-11(6-8
    -12)17(19,20)21)26-15(30)
    13(4-2-3-9-25)28-16(31)18
    (22,23)24/h5-8,10,13H,2-4
    ,9,25H2,1H3,(H,26,30)(H,2
    7,29)(H,28,31)/p+1/t10-,1
    3-/m0/s1;
    HGUBHDYUXLPGND-GWCFXTLKSA-O    		 O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)
    C(F)(F)F)CCCC[NH3+])C; C[C@H](NC(=O)[C@H
    ](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(
    cc1)C(F)(F)F; C[CH](NC(=O)[CH](CCCC[NH3+
    ])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)
    F    		 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
    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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