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

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