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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    5601
    4LB    		 2 C16 H20 Cl N O4 InChI=1S/C16H20ClNO4/c17-
    14-4-2-1-3-13(14)10-22-16
    (21)18-9-11-5-7-12(8-6-11
    )15(19)20/h1-4,11-12H,5-1
    0H2,(H,18,21)(H,19,20)/t1
    1-,12-;
    QQCVEOBSORPHSZ-HAQNSBGRSA-N    		 OC(=O)[CH]1CC[CH](CC1)CNC(=O)OCc2ccccc2C
    l; c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)
    Cl; c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O
    )Cl; OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc
    2ccccc2Cl    		 trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
    5602
    4LC
    ZINC000230585846    		 1 C29 H25 N5 O3 InChI=1S/C29H25N5O3/c1-33
    -25-14-20(29(36)34-11-12-
    37-27(26(34)17-35)19-5-3-
    2-4-6-19)8-10-23(25)32-28
    (33)22-16-31-24-13-18(15-
    30)7-9-21(22)24/h2-10,13-
    14,16,26-27,31,35H,11-12,
    17H2,1H3/t26-,27-/m0/s1;
    BFUYKHPXWBXKQQ-SVBPBHIXSA-N    		 Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=
    O)N5CCO[C@H]([C@@H]5CO)c6ccccc6; Cn1c2cc
    (ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO
    [CH]([CH]5CO)c6ccccc6; c2(ccc1nc(n(C)c1c
    2)c3cnc4c3ccc(c4)C#N)C(N6CCOC(c5ccccc5)C
    6CO)=O; Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4
    )C#N)C(=O)N5CCOC(C5CO)c6ccccc6; Cn1c2cc(
    ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[
    C@H]([C@@H]5CO)c6ccccc6    		 3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile
    5603
    4LD
    CHEMBL3581661
    ZINC000212275034    		 1 C24 H23 N5 O2 InChI=1S/C24H23N5O2/c1-11
    -21(23(28-27-11)14-5-6-14
    )24-22-15-10-19(30-4)16(2
    0-12(2)29-31-13(20)3)9-18
    (15)26-17(22)7-8-25-24/h7
    -10,14,26H,5-6H2,1-4H3,(H
    ,27,28);
    WHDUHJYPRJXLGF-UHFFFAOYSA-N    		 COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c
    23)cc1c6c(C)onc6C; COc4cc2c1c(nccc1nc2cc
    4c3c(C)onc3C)c5c(nnc5C6CC6)C; Cc1c(c(n[n
    H]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c
    (noc6C)C)OC    		 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
    5604
    4LE
    ZINC000003872952    		 2 C3 H2 Cl F5 O InChI=1S/C3H2ClF5O/c4-1(3
    (7,8)9)10-2(5)6/h1-2H/t1-
    /m0/s1;
    PIWKPBJCKXDKJR-SFOWXEAESA-N    		 C(C(F)(F)F)(OC(F)F)Cl; [C@@H](C(F)(F)F)(
    OC(F)F)Cl; FC(F)O[C@H](Cl)C(F)(F)F; ethe
    r; FC(F)O[CH](Cl)C(F)(F)F    		 (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
    5605
    4LF
    ZINC000263620258    		 2 C13 H12 N2 O5 InChI=1S/C13H12N2O5/c16-9
    -3-1-2-8(12(9)19)13(20)14
    -6-7-15-10(17)4-5-11(15)1
    8/h1-5,16,19H,6-7H2,(H,14
    ,20);
    BABSFPLAEBUXOA-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)O)C(=O)NCCN2C(=O)C=CC2=O;
    Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O    		 N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide
    5606
    4LG
    ZINC000038457918    		 2 C33 H37 N3 O7 InChI=1S/C33H37N3O7/c1-39
    -31-7-4-3-6-25(31)22-41-1
    6-5-17-42-28-12-9-26(10-1
    3-28)36-27(19-34-20-32(36
    )37)23-43-29-11-8-24-14-1
    5-35(30(24)18-29)21-33(38
    )40-2/h3-4,6-15,18,27,34H
    ,5,16-17,19-23H2,1-2H3/t2
    7-/m1/s1;
    KWJWTGNGIVRJJK-HHHXNRCGSA-N    		 COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)CO
    c4ccc5ccn(c5c4)CC(=O)OC; COC(=O)Cn1ccc2c
    cc(OC[C@H]3CNCC(=O)N3c4ccc(OCCCOCc5ccccc
    5OC)cc4)cc12; COc1ccccc1COCCCOc2ccc(cc2)
    N3[C@H](CNCC3=O)COc4ccc5ccn(c5c4)CC(=O)O
    C; O=C(OC)Cn5ccc4ccc(OCC1N(C(=O)CNC1)c3c
    cc(OCCCOCc2ccccc2OC)cc3)cc45; COC(=O)Cn1
    ccc2ccc(OC[CH]3CNCC(=O)N3c4ccc(OCCCOCc5c
    cccc5OC)cc4)cc12    		 METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE
    5607
    4LH
    CHEMBL3601223
    ZINC000263621089    		 4 C26 H30 Cl N7 O2 InChI=1S/C26H30ClN7O2/c1-
    4-24(35)30-19-7-5-6-18(14
    -19)16-28-25-21(27)17-29-
    26(32-25)31-22-9-8-20(15-
    23(22)36-3)34-12-10-33(2)
    11-13-34/h4-9,14-15,17H,1
    ,10-13,16H2,2-3H3,(H,30,3
    5)(H2,28,29,31,32);
    UGXCBYVBIJACEK-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)NCc
    4cccc(c4)NC(=O)C=C)Cl; c3(Nc1c(OC)cc(cc1
    )N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)
    ccc4)Cl; COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc
    (NC(=O)C=C)c3)n2)N4CCN(C)CC4    		 N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
    5608
    4LI
    ZINC000089469901    		 1 C27 H32 Cl N9 O2 S InChI=1S/C27H32ClN9O2S/c1
    -17-7-6-8-18(23(38)29-2)2
    2(17)31-25-32-26(34-27(33
    -25)37-16-40-15-21(37)24(
    39)30-3)36-13-11-35(12-14
    -36)20-10-5-4-9-19(20)28/
    h4-10,21H,11-16H2,1-3H3,(
    H,29,38)(H,30,39)(H,31,32
    ,33,34)/t21-/m0/s1;
    QRGGVLXBPSQEDF-NRFANRHFSA-N    		 Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NC)N4C
    CN(CC4)c5ccccc5Cl)C(=O)NC; CNC(=O)[CH]1C
    SCN1c2nc(Nc3c(C)cccc3C(=O)NC)nc(n2)N4CCN
    (CC4)c5ccccc5Cl; Cc1cccc(c1Nc2nc(nc(n2)N
    3CCN(CC3)c4ccccc4Cl)[N@@]5CSC[C@H]5C(=O)
    NC)C(=O)NC; Clc1ccccc1N5CCN(c2nc(nc(n2)N
    3C(C(=O)NC)CSC3)Nc4c(cccc4C(=O)NC)C)CC5;
    CNC(=O)[C@@H]1CSCN1c2nc(Nc3c(C)cccc3C(=
    O)NC)nc(n2)N4CCN(CC4)c5ccccc5Cl    		 (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide
    5609
    4LJ
    ZINC000001719021    		 7 C3 H8 Br N InChI=1S/C3H8BrN/c4-2-1-3
    -5/h1-3,5H2;
    ZTGQZSKPSJUEBU-UHFFFAOYSA-N    		 C(CN)CBr; NCCCBr 1.7.6 3-bromanylpropan-1-amine
    5610
    4LK
    CHEMBL3629540
    ZINC000114005334    		 3 C23 H18 F N5 O4 InChI=1S/C23H18FN5O4/c1-3
    2-20-14-28(18-8-7-16(13-1
    7(18)24)27-11-12-33-23(27
    )31)26-21(22(20)30)19-9-1
    0-25-29(19)15-5-3-2-4-6-1
    5/h2-10,13-14H,11-12H2,1H
    3;
    OGYUWIMZDXHPEF-UHFFFAOYSA-N    		 COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(c
    c4F)N5CCOC5=O    		 3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one
    5611
    4LL
    CHEMBL591646
    ZINC000019093683    		 5 C13 H16 N2 O InChI=1S/C13H16N2O/c1-2-3
    -9-14-12-8-7-10-5-4-6-11(
    16)13(10)15-12/h4-8,16H,2
    -3,9H2,1H3,(H,14,15);
    JEHFWPXGFVJHCI-UHFFFAOYSA-N    		 CCCCNc1ccc2cccc(c2n1)O; CCCCNc1ccc2cccc(
    O)c2n1    		 2-(butylamino)quinolin-8-ol
    5612
    4LM
    ZINC000064746507    		 27 C12 H15 N2 O7 P InChI=1S/C12H15N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h3-5,15H,6H2,1-2H3,
    (H,16,17)(H2,18,19,20)/b1
    0-3+,14-5+;
    BBYSOXSBJOWRNU-VMTXVVAMSA-N    		 CC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)
    =O; CC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)
    (O)O; C/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)C
    OP(=O)(O)O; C\C=C(N=Cc1c(O)c(C)ncc1CO[P]
    (O)(O)=O)/C(O)=O; O=P(O)(O)OCc1cnc(c(O)c
    1/C=N/C(=C/C)C(=O)O)C    		 (2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
    5613
    4LN
    ZINC000263620462    		 1 C22 H22 N6 O2 InChI=1S/C22H22N6O2/c1-14
    -3-8-19(29)20-17-11-22(2,
    10-9-18(17)26-28(14)20)25
    -21(30)15-4-6-16(7-5-15)2
    7-12-23-24-13-27/h3-8,12-
    13,29H,9-11H2,1-2H3,(H,25
    ,30)/t22-/m1/s1;
    GHULVZIKWFGNRE-JOCHJYFZSA-N    		 Cc1ccc(O)c2n1nc3CC[C@](C)(Cc23)NC(=O)c4c
    cc(cc4)n5cnnc5; O=C(NC2(Cc1c3n(nc1CC2)c(
    ccc3O)C)C)c5ccc(n4cnnc4)cc5; Cc1ccc(c2n1
    nc3c2CC(CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O
    ; Cc1ccc(c2n1nc3c2C[C@](CC3)(C)NC(=O)c4c
    cc(cc4)n5cnnc5)O; Cc1ccc(O)c2n1nc3CC[C](
    C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5    		 N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
    5614
    4LO
    CHEMBL4798141
    ZINC000116480718    		 1 C30 H39 N7 O3 S InChI=1S/C30H39N7O3S/c1-1
    8(2)40-26-16-22(21-11-13-
    37(6)14-12-21)20(5)15-25(
    26)33-30-34-28(23-17-31-3
    6-29(23)35-30)32-24-9-7-8
    -10-27(24)41(38,39)19(3)4
    /h7-10,15-19,21H,11-14H2,
    1-6H3,(H3,31,32,33,34,35,
    36);
    CWXBESRGEPLREF-UHFFFAOYSA-N    		 CC(C)Oc1c(cc(C)c(c1)C2CCN(C)CC2)Nc5nc(Nc
    3c(cccc3)S(=O)(=O)C(C)C)c4cnnc4n5; Cc1cc
    (c(cc1C2CCN(CC2)C)OC(C)C)Nc3nc4c(c[nH]n4
    )c(n3)Nc5ccccc5S(=O)(=O)C(C)C; CC(C)Oc1c
    c(C2CCN(C)CC2)c(C)cc1Nc3nc(Nc4ccccc4[S](
    =O)(=O)C(C)C)c5c[nH]nc5n3    		 N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
    5615
    4LP
    CHEMBL3629735
    ZINC000199555111    		 1 C28 H26 F N5 O3 InChI=1S/C28H26FN5O3/c1-2
    8(2)23-19(32(27(28)36)15-
    17-9-10-17)11-12-20(24(23
    )29)33-16-22(37-3)26(35)2
    5(31-33)21-13-14-30-34(21
    )18-7-5-4-6-8-18/h4-8,11-
    14,16-17H,9-10,15H2,1-3H3;
    GKNWEXDLAOKVLQ-UHFFFAOYSA-N    		 CC1(c2c(ccc(c2F)N3C=C(C(=O)C(=N3)c4ccnn4
    c5ccccc5)OC)N(C1=O)CC6CC6)C; COC1=CN(N=C
    (C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=
    O)C(C)(C)c5c4F    		 1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one
    5616
    4LQ
    CHEMBL3775900
    ZINC000584905038    		 2 C25 H32 N4 O InChI=1S/C25H32N4O/c1-2-2
    9-23(16-15-19-9-4-3-5-10-
    19)27-28-24(29)17-18-25(3
    0)26-22-14-8-12-20-11-6-7
    -13-21(20)22/h6-8,11-14,1
    9H,2-5,9-10,15-18H2,1H3,(
    H,26,30);
    SZWIGRNIVUKPOZ-UHFFFAOYSA-N    		 CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4cccc
    c34; CCn1c(nnc1CCC(=O)Nc2cccc3c2cccc3)CC
    C4CCCCC4    		 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
    5617
    4LR
    CHEMBL144874
    ZINC000002526571    		 21 C5 H11 O4 P InChI=1S/C5H11O4P/c1-5(2)
    3-4-9-10(6,7)8/h3H,4H2,1-
    2H3,(H2,6,7,8);
    MQCJHQBRIPSIKA-UHFFFAOYSA-N    		 CC(=CCOP(=O)(O)O)C; CC(C)=CCO[P](O)(O)=O
    ; OP(OC\C=C(\C)C)(O)=O    		 Dimethylallyl monophosphate
    5618
    4LS
    ZINC000263620268    		 4 C22 H31 N4 O9 P InChI=1S/C22H31N4O9P/c1-1
    1(2)5-6-25-14-7-12(3)13(4
    )8-15(14)26(20-18(25)21(3
    0)24-22(31)23-20)9-16(27)
    19(29)17(28)10-35-36(32,3
    3)34/h5,7-8,16-17,19,27-2
    9H,6,9-10H2,1-4H3,(H2,32,
    33,34)(H2,23,24,30,31)/t1
    6-,17+,19-/m0/s1;
    BJBVBUWJZZTUOU-SCTDSRPQSA-N    		 CC(C)=CCN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H]
    (O)[C@H](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O
    )N3; CC(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[
    CH](O)[CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(
    =O)N3; C=12N(c3c(N(CC(C(C(COP(=O)(O)O)O)
    O)O)C=1NC(=O)NC2=O)cc(C)c(C)c3)C\C=C(/C)
    C; Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)C)C(=O)N
    C(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O; Cc1cc2
    c(cc1C)N(C3=C(N2CC=C(C)C)C(=O)NC(=O)N3)C
    [C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O    		 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol;
    dimethylallyl FMN
    5619
    4LT
    ZINC000001736841    		 0 C3 H5 F O2 InChI=1S/C3H5FO2/c1-2(4)3
    (5)6/h2H,1H3,(H,5,6)/t2-/
    m1/s1;
    ZVZPFTCEXIGSHM-UWTATZPHSA-N    		 C[C@@H](F)C(O)=O; C(C(C)F)(O)=O; C[C@H](
    C(=O)O)F; CC(C(=O)O)F; C[CH](F)C(O)=O    		 (2R)-2-fluoropropanoic acid
    5620
    4LU
    ZINC000263614449    		 54 C22 H30 N4 O9 P InChI=1S/C22H29N4O9P/c1-1
    0-7-12-16-15(11(10)2)22(3
    ,4)5-6-25(16)17-19(23-21(
    31)24-20(17)30)26(12)8-13
    (27)18(29)14(28)9-35-36(3
    2,33)34/h6-7,13-14,18,27-
    29H,5,8-9H2,1-4H3,(H3-,23
    ,24,30,31,32,33,34)/p+1/t
    13-,14+,18-/m0/s1;
    KOUJZPGFPGLHCZ-IYOUNJFTSA-O    		 Cc1cc2c3c(c1C)C(CC=[N+]3C4=C(N2C[C@@H]([
    C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4
    =O)(C)C; Cc1cc2N(C[CH](O)[CH](O)[CH](O)C
    O[P](O)(O)=O)C3=C(C(=O)NC(=O)N3)[N+]4=CC
    C(C)(C)c(c1C)c24; Cc1cc2c3c(c1C)C(CC=[N+
    ]3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)
    NC4=O)(C)C; Cc1cc2N(C[C@H](O)[C@H](O)[C@
    H](O)CO[P](O)(O)=O)C3=C(C(=O)NC(=O)N3)[N
    +]4=CCC(C)(C)c(c1C)c24; c1c3c4c(c(c1C)C)
    C(C)(CC=[N+]4C2=C(NC(NC2=O)=O)N3CC(C(C(O
    )COP(O)(O)=O)O)O)C    		 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol;
    prenylated-FMN iminium form
    5621
    4LV
    CHEMBL3928021
    ZINC000004521699    		 1 C10 H10 O2 InChI=1S/C10H10O2/c1-8(10
    (11)12)7-9-5-3-2-4-6-9/h2
    -7H,1H3,(H,11,12)/b8-7+;
    XNCRUNXWPDJHGV-BQYQJAHWSA-N    		 CC(=Cc1ccccc1)C(=O)O; C\C(=C/c1ccccc1)C(
    O)=O; C/C(=C\c1ccccc1)/C(=O)O; CC(=Cc1cc
    ccc1)C(O)=O; C/C(C(O)=O)=C\c1ccccc1    		 (2E)-2-methyl-3-phenylprop-2-enoic acid
    5622
    4LW
    CHEMBL4064181
    ZINC000000160383    		 2 C9 H7 F O2 InChI=1S/C9H7FO2/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h1-
    6H,(H,11,12)/b8-6-;
    QONCEXMULRJPPY-VURMDHGXSA-N    		 c1ccc(cc1)C=C(C(=O)O)F; F\C(=C/c1ccccc1)
    C(O)=O; OC(=O)C(F)=Cc1ccccc1; OC(=O)C(/F
    )=C/c1ccccc1; c1ccc(cc1)/C=C(/C(=O)O)\F    		 (2Z)-2-fluoro-3-phenylprop-2-enoic acid
    5623
    4LX
    ZINC000263614538    		 2 C50 H99 N O8 S InChI=1S/C50H99NO8S/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-27-29
    -31-33-35-37-39-45(60)51-
    42(41-58-50-49(57)48(56)4
    7(55)44(40-52)59-50)46(54
    )43(53)38-36-34-32-30-28-
    16-14-12-10-8-6-4-2/h42-4
    4,46-50,52-57H,3-41H2,1-2
    H3,(H,51,60)/t42-,43+,44+
    ,46-,47-,48-,49+,50-/m0/s
    1;
    MSKBSPRYFRAUPB-BYSUZVQFSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO
    [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)
    O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O; CC
    CCCCCCCCCCCCCCCCCCCCCCCC(=S)N[CH](CO[CH]
    1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[C
    H](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC
    CCCCCCC(=S)NC(COC1C(C(C(C(O1)CO)O)O)O)C(
    C(CCCCCCCCCCCCCC)O)O; C(C(C(O)C(CCCCCCCC
    CCCCCC)O)NC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC
    )OC1OC(CO)C(O)C(C1O)O; CCCCCCCCCCCCCCCCC
    CCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[
    C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C
    CCCCCCCCCCCCC    		 N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
    5624
    4LY    		 1 C28 H29 F2 N9 O2 S InChI=1S/C28H29F2N9O2S/c1
    -3-42(40,41)38-16-28(17-3
    8,7-8-31)39-15-19(14-33-3
    9)25-21-4-9-32-26(21)36-2
    7(35-25)34-20-12-22(29)24
    (23(30)13-20)18-5-10-37(2
    )11-6-18/h4-5,9,12-15H,3,
    6-7,10-11,16-17H2,1-2H3,(
    H2,32,34,35,36);
    MXGPFEUZRMBECL-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)
    F; CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c
    3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH
    ]ccc36; O=S(=O)(CC)N1CC(C1)(CC#N)n1ncc(c
    1)c1nc(Nc2cc(F)c(C3=CCN(C)CC3)c(F)c2)nc2
    [NH]ccc21    		 [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile
    5625
    4LZ
    ZINC000263621117    		 0 C11 H15 N4 O3 InChI=1S/C11H14N4O3/c12-1
    0(11(16)17)7-8-1-3-9(4-2-
    8)18-6-5-14-15-13/h1-4,10
    ,13H,5-7,12H2/p+1/t10-/m0
    /s1;
    VEKASIBNRYZXIE-JTQLQIEISA-O    		 N[C@@H](Cc1ccc(OCCN=[N+]=N)cc1)C(O)=O; c
    1cc(ccc1CC(C(=O)O)N)OCCN=[N+]=N; N[CH](C
    c1ccc(OCCN=[N+]=N)cc1)C(O)=O; C(C(N)Cc1c
    cc(OCC\N=[N+]=N)cc1)(=O)O; c1cc(ccc1C[C@
    @H](C(=O)O)N)OCCN=[N+]=N    		 O-[2-(triaza-1,2-dien-2-ium-1-yl)ethyl]-L-tyrosine
    5626
    4M0
    CHEMBL3934153
    ZINC000000167235    		 3 C8 H9 N O2 InChI=1S/C8H9NO2/c1-5-2-3
    -6(8(10)11)7(9)4-5/h2-4H,
    9H2,1H3,(H,10,11);
    RPGKFFKUTVJVPY-UHFFFAOYSA-N    		 Cc1ccc(c(N)c1)C(O)=O; O=C(O)c1ccc(cc1N)C
    ; Cc1ccc(c(c1)N)C(=O)O    		 2-azanyl-4-methyl-benzoic acid;
    4-methylanthranilate
    5627
    4M1
    CHEMBL3627864
    ZINC000230520774    		 1 C26 H22 Cl2 N6 O InChI=1S/C26H22Cl2N6O/c1-
    15-8-22-23(9-16(15)2)33-2
    5(32-22)19(17-6-4-3-5-7-1
    7)12-29-26(35)24-20(27)10
    -18(11-21(24)28)34-13-30-
    31-14-34/h3-11,13-14,19H,
    12H2,1-2H3,(H,29,35)(H,32
    ,33)/t19-/m0/s1;
    KSIMBQNDIBGKTO-IBGZPJMESA-N    		 Cc1cc2[nH]c(nc2cc1C)[CH](CNC(=O)c3c(Cl)c
    c(cc3Cl)n4cnnc4)c5ccccc5; Cc1cc2c(cc1C)n
    c([nH]2)[C@@H](CNC(=O)c3c(cc(cc3Cl)n4cnn
    c4)Cl)c5ccccc5; Cc1cc2c(cc1C)nc([nH]2)C(
    CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5;
    Cc1cc2[nH]c(nc2cc1C)[C@@H](CNC(=O)c3c(C
    l)cc(cc3Cl)n4cnnc4)c5ccccc5; c1ccc(cc1)C
    (c3nc2cc(c(cc2n3)C)C)CNC(c4c(cc(cc4Cl)n5
    cnnc5)Cl)=O    		 2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
    5628
    4M2
    ZINC000263620502    		 0 C37 H50 N6 O14 InChI=1S/C37H50N6O14/c1-1
    7(34(49)41-23-21(13-44)56
    -35(25(23)45)43-16-40-24-
    32(42(3)4)38-15-39-33(24)
    43)12-19-8-10-20(11-9-19)
    55-37-27(47)26(46)30(57-3
    7)22(50-5)14-53-36-28(48)
    31(52-7)29(51-6)18(2)54-3
    6/h8-12,15-16,18,21,23,25
    -29,31,35-37,44-48H,13-14
    H2,1-7H3,(H,41,49)/b17-12
    +,30-22-/t18-,21-,23-,25-
    ,26+,27+,28+,29-,31-,35-,
    36+,37+/m1/s1;
    HELPZWNRUYNCJQ-NADCVASFSA-N    		 CC1C(C(C(C(O1)OCC(=C2C(C(C(O2)Oc3ccc(cc3
    )C=C(C)C(=O)NC4C(OC(C4O)n5cnc6c5ncnc6N(C
    )C)CO)O)O)OC)O)OC)OC; CO[C@@H]1[C@@H](C)
    O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=
    C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]
    4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]
    2O)[C@@H](O)[C@H]1OC; CO[CH]1[CH](C)O[CH
    ](OCC(OC)=C2O[CH](Oc3ccc(cc3)C=C(C)C(=O)
    N[CH]4[CH](O)[CH](O[CH]4CO)n5cnc6c(ncnc5
    6)N(C)C)[CH](O)[CH]2O)[CH](O)[CH]1OC; C[
    C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC/C(
    =C/2\[C@H]([C@@H]([C@H](O2)Oc3ccc(cc3)/C
    =C(\C)/C(=O)N[C@@H]4[C@H](O[C@H]([C@@H]4
    O)n5cnc6c5ncnc6N(C)C)CO)O)O)/OC)O)OC)OC;
    c12ncnc(c1ncn2C6C(C(NC(C(=[C@H]c5ccc(OC
    4OC(=C(/COC3C(C(OC)C(C(O3)C)OC)O)OC)/C(O
    )C4O)cc5)C)=O)C(O6)CO)O)N(C)C    		 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine;
    A201A
    5629
    4M3
    ZINC000263620604    		 0 C23 H25 N5 O7 InChI=1S/C23H25N5O7/c24-2
    0(25)14-6-8-15(9-7-14)21(
    32)26-11-10-17(29)27-16(1
    2-18(30)31)22(33)28-19(23
    (34)35)13-4-2-1-3-5-13/h1
    -9,16,19H,10-12H2,(H3,24,
    25)(H,26,32)(H,27,29)(H,2
    8,33)(H,30,31)(H,34,35)/t
    16-,19-/m0/s1;
    JHXXIGNMLNVIBL-LPHOPBHVSA-N    		 c1cc(ccc1C(NCCC(NC(C(NC(c2ccccc2)C(O)=O)
    =O)CC(O)=O)=O)=O)/C(N)=N; c1ccc(cc1)C(C(
    =O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc
    (cc2)C(=N)N; [H]/N=C(\c1ccc(cc1)C(=O)NCC
    C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](c2cccc
    c2)C(=O)O)/N; NC(=N)c1ccc(cc1)C(=O)NCCC(
    =O)N[CH](CC(O)=O)C(=O)N[CH](C(O)=O)c2ccc
    cc2; NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H
    ](CC(O)=O)C(=O)N[C@H](C(O)=O)c2ccccc2    		 N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine
    5630
    4M4
    CHEMBL1232595
    DB03514
    ZINC000001849800    		 2 C9 H10 O2 InChI=1S/C9H10O2/c1-3-7-4
    -5-8(10)9(6-7)11-2/h3-6,1
    0H,1H2,2H3;
    YOMSJEATGXXYPX-UHFFFAOYSA-N    		 c1(O)c(OC)cc(cc1)\C=C; COc1cc(C=C)ccc1O;
    COc1cc(ccc1O)C=C    		 2-Methoxy-4-vinylphenol;
    4-vinyl guaiacol
    5631
    4M5
    ZINC000034774048    		 4 C22 H32 O3 InChI=1S/C22H32O3/c1-2-3-
    15-18-21(23)19-16-13-11-9
    -7-5-4-6-8-10-12-14-17-20
    -22(24)25/h3,5-8,11-15H,2
    ,4,9-10,16-20H2,1H3,(H,24
    ,25)/b7-5-,8-6-,13-11-,14
    -12-,15-3-;
    XXHHYIQPKMKZSU-BBBWWSJWSA-N    		 CC/C=C\CC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
    C(=O)O; CCC=CCC(=O)CCC=CCC=CCC=CCC=CCCC(
    =O)O; CC\C=C/CC(=O)CC\C=C/C/C=C\C\C=C/C\
    C=C/CCC(O)=O; CCC=CCC(=O)CCC=CCC=CCC=CCC
    =CCCC(O)=O    		 (4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid
    5632
    4M6
    CHEMBL3426319
    ZINC000231428798    		 12 C25 H23 N O3 InChI=1S/C25H23NO3/c27-25
    (28)24-21(20-12-3-9-18-10
    -5-15-26(24)23(18)20)13-6
    -16-29-22-14-4-8-17-7-1-2
    -11-19(17)22/h1-4,7-9,11-
    12,14H,5-6,10,13,15-16H2,
    (H,27,28);
    XOMAOOTVWOCYAD-UHFFFAOYSA-N    		 OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45
    )c23; OC(c3n1CCCc2c1c(ccc2)c3CCCOc5c4ccc
    cc4ccc5)=O; c1ccc2c(c1)cccc2OCCCc3c4cccc
    5c4n(c3C(=O)O)CCC5    		 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
    5633
    4M7    		 12 C25 H23 N O4 S InChI=1S/C25H23NO4S/c27-2
    5(28)24-20(19-10-4-13-22-
    23(19)26(24)14-6-16-31(22
    )29)11-5-15-30-21-12-3-8-
    17-7-1-2-9-18(17)21/h1-4,
    7-10,12-13H,5-6,11,14-16H
    2,(H,27,28)/t31-/m1/s1;
    RWBITVLVWMQUOJ-WJOKGBTCSA-N    		 c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)
    O)CCCS5=O; OC(=O)c1n2CCC[S@@](=O)c3cccc(
    c1CCCOc4cccc5ccccc45)c23; OC(c1c(c3c2n1C
    CCS(=O)c2ccc3)CCCOc4cccc5c4cccc5)=O; OC(
    =O)c1n2CCC[S](=O)c3cccc(c1CCCOc4cccc5ccc
    cc45)c23    		 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
    5634
    4M8
    ZINC000089456238    		 1 C5 H12 N O5 P InChI=1S/C5H12NO5P/c1-11-
    12(9,10)3-2-4(6)5(7)8/h4H
    ,2-3,6H2,1H3,(H,7,8)(H,9,
    10)/t4-/m0/s1;
    IPFNRXLLJYWAGI-BYPYZUCNSA-N    		 CO[P](O)(=O)CC[CH](N)C(O)=O; CO[P](O)(=O
    )CC[C@H](N)C(O)=O; O=P(CCC(C(O)=O)N)(O)O
    C; CO[P@](=O)(CC[C@@H](C(=O)O)N)O; COP(=
    O)(CCC(C(=O)O)N)O    		 (2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid
    5635
    4M9    		 0 C18 H17 N5 O4 InChI=1S/C18H17N5O4/c19-1
    2(5-6-15(20)24)17-22-14(1
    8(27)23(17)9-16(25)26)7-1
    0-8-21-13-4-2-1-3-11(10)1
    3/h1-4,7-8,19,21H,5-6,9H2
    ,(H2,20,24)(H,25,26)/b14-
    7-,19-12+;
    UOHBXOSUOAWUJS-VFODATLMSA-N    		 NC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23)C(
    =O)N1CC(O)=O; c1ccc2c(c1)c(c[nH]2)C=C3C(
    =O)N(C(=N3)C(=N)CCC(=O)N)CC(=O)O; [H]/N=
    C(\CCC(=O)N)/C1=N/C(=C\c2c[nH]c3c2cccc3)
    /C(=O)N1CC(=O)O; O=C1/C(N=C(N1CC=O)/C(CC
    C(=O)N)=N)=C/c2cnc3ccccc23; NC(=O)CCC(=N
    )C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)
    =O    		 (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide;
    CHROMOPHORE (GLN-TRP-GLY)
    5636
    4MA
    CHEMBL21708
    ZINC000000330134    		 7 C8 H8 O2 InChI=1S/C8H8O2/c1-6-2-4-
    7(5-3-6)8(9)10/h2-5H,1H3,
    (H,9,10);
    LPNBBFKOUUSUDB-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)O; Cc1ccc(cc1)C(O)=O; O=
    C(O)c1ccc(cc1)C    		 4-METHYLBENZOIC ACID;
    P-METHYLBENZOIC ACID
    5637
    4MB
    CHEMBL339996
    DB07114
    ZINC000000340465    		 8 C8 H9 N O4 S InChI=1S/C8H9NO4S/c1-14(1
    2,13)9-7-4-2-6(3-5-7)8(10
    )11/h2-5,9H,1H3,(H,10,11);
    SROHFTOYGFCJAF-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1)C(=O)O; C[S](=O)(=O
    )Nc1ccc(cc1)C(O)=O; O=S(=O)(Nc1ccc(cc1)C
    (=O)O)C    		 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
    5638
    4MC
    CHEMBL1230301
    ZINC000006812386    		 2 C29 H41 N7 O4 S InChI=1S/C29H41N7O4S/c1-3
    5-18-20-36(21-19-35)29(38
    )34-26(13-8-17-32-28(30)3
    1)27(37)33-24(15-14-23-9-
    4-2-5-10-23)16-22-41(39,4
    0)25-11-6-3-7-12-25/h2-7,
    9-12,16,22,24,26H,8,13-15
    ,17-21H2,1H3,(H,33,37)(H,
    34,38)(H4,30,31,32)/b22-1
    6+/t24-,26-/m0/s1;
    QLVPCZICLZOVOF-GQCXWPLSSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CCc1
    ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(
    CC3)C; CN1CCN(CC1)C(=O)N[C@@H](CCCNC(N)=
    N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=
    O)c3ccccc3; CN1CCN(CC1)C(=O)N[CH](CCCNC(
    N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O
    )c3ccccc3; O=C(N1CCN(C)CC1)NC(C(=O)NC(/C
    =C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[
    N@H])N; [H]N=C(N)NCCCC(C(=O)NC(CCc1ccccc
    1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C    		 (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E;
    4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE
    5639
    4MD
    DB07115
    ZINC000009051936    		 2 C14 H15 Cl N2 O4 S2 InChI=1S/C14H15ClN2O4S2/c
    1-17(10-11-2-4-12(15)5-3-
    11)23(20,21)14-8-6-13(7-9
    -14)22(16,18)19/h2-9H,10H
    2,1H3,(H2,16,18,19);
    IPPUTOHDQOYDIL-UHFFFAOYSA-N    		 C[N@@](Cc1ccc(cc1)Cl)S(=O)(=O)c2ccc(cc2)
    S(=O)(=O)N; CN(Cc1ccc(Cl)cc1)[S](=O)(=O)
    c2ccc(cc2)[S](N)(=O)=O; Clc1ccc(cc1)CN(C
    )S(=O)(=O)c2ccc(cc2)S(=O)(=O)N; CN(Cc1cc
    c(cc1)Cl)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N    		 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
    5640
    4ME
    CHEMBL3416133
    ZINC000000391098    		 5 C10 H9 N O2 InChI=1S/C10H9NO2/c1-13-1
    0(12)8-3-2-4-9-7(8)5-6-11
    -9/h2-6,11H,1H3;
    WEAXQUBYRSEBJD-UHFFFAOYSA-N    		 COC(=O)c1cccc2[nH]ccc12; COC(=O)c1cccc2c
    1cc[nH]2; O=C(OC)c1cccc2c1ccn2    		 methyl 1H-indole-4-carboxylate
    5641
    4MF
    DB07116
    ZINC000053683824    		 0 C14 H18 N O6 P InChI=1S/C14H18NO6P/c1-9-
    3-2-4-11-10(9)5-6-15(11)1
    4-7-12(16)13(21-14)8-20-2
    2(17,18)19/h2-6,12-14,16H
    ,7-8H2,1H3,(H2,17,18,19)/
    t12-,13+,14+/m0/s1;
    UXXYPWCUINVUHL-BFHYXJOUSA-N    		 Cc1cccc2c1ccn2C3CC(C(O3)COP(=O)(O)O)O; C
    c1cccc2c1ccn2[C@H]3C[C@@H]([C@H](O3)COP(
    =O)(O)O)O; Cc1cccc2n(ccc12)[CH]3C[CH](O)
    [CH](CO[P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n
    2ccc1c(cccc12)C)CC3O; Cc1cccc2n(ccc12)[C
    @H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3    		 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE
    5642
    4MG
    CHEMBL3622958
    ZINC000205610762    		 1 C23 H27 N7 O InChI=1S/C23H27N7O/c1-14-
    16(3)28(4)21-6-5-18(9-20(
    14)21)25-23-24-8-7-22(26-
    23)30-11-17(15(2)27-30)10
    -29-12-19(31)13-29/h5-9,1
    1,19,31H,10,12-13H2,1-4H3
    ,(H,24,25,26);
    WVDKJJLIGILVRJ-UHFFFAOYSA-N    		 n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4
    c(c(n(c4cc5)C)C)C; Cn1c(C)c(C)c2cc(Nc3nc
    cc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12; Cc1c
    (n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5
    CC(C5)O)C)C    		 1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    5643
    4MH
    CHEMBL3093755    		 2 C22 H32 N6 O4 S InChI=1S/C22H32N6O4S/c1-2
    -3-12-24-22-26-14-19(20(2
    8-22)27-16-6-8-17(29)9-7-
    16)21(30)25-13-15-4-10-18
    (11-5-15)33(23,31)32/h4-5
    ,10-11,14,16-17,29H,2-3,6
    -9,12-13H2,1H3,(H,25,30)(
    H2,23,31,32)(H2,24,26,27,
    28)/t16-,17-;
    CQFHCAGCNILQLR-QAQDUYKDSA-N    		 CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3cc
    c(cc3)S(=O)(=O)N; CCCCNc1ncc(C(=O)NCc2cc
    c(cc2)[S](N)(=O)=O)c(N[CH]3CC[CH](O)CC3)
    n1; CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=
    O)=O)c(N[C@@H]3CC[C@@H](O)CC3)n1; O=S(=O
    )(N)c1ccc(cc1)CNC(=O)c2cnc(nc2NC3CCC(O)C
    C3)NCCCC    		 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide
    5644
    4MI
    CHEMBL99816
    ZINC000000388275    		 4 C8 H8 O2 S InChI=1S/C8H8O2S/c1-11-7-
    4-2-6(3-5-7)8(9)10/h2-5H,
    1H3,(H,9,10);
    KWHCPERWLHBLOT-UHFFFAOYSA-N    		 CSc1ccc(cc1)C(O)=O; CSc1ccc(cc1)C(=O)O 4-methylsulfanylbenzoic acid
    5645
    4MJ
    ZINC000263620848    		 2 C30 H37 N4 O10 P InChI=1S/C30H37N4O10P/c1-
    15-10-18-24-23(16(15)2)30
    (3,4)12-19(20(35)11-17-8-
    6-5-7-9-17)34(24)25-27(31
    -29(40)32-28(25)39)33(18)
    13-21(36)26(38)22(37)14-4
    4-45(41,42)43/h5-10,19,21
    -22,26,36-38H,11-14H2,1-4
    H3,(H2,41,42,43)(H2,31,32
    ,39,40)/t19-,21-,22+,26-/
    m0/s1;
    ONNNUKUOTDQQGL-YPAYRVMASA-N    		 Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=
    O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)
    (C)C; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P
    ](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)
    C(=O)Cc5ccccc5)C(=O)NC(=O)N3; Cc1cc2N(C[
    C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=
    C(N4[C@@H](CC(C)(C)c(c1C)c24)C(=O)Cc5ccc
    cc5)C(=O)NC(=O)N3; Cc1cc2c3c(c1C)C(C[C@H
    ](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)
    (O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C
    )C; c2c5N(C=1NC(NC(C=1N3c5c(c(c2C)C)C(C)
    (CC3C(=O)Cc4ccccc4)C)=O)=O)CC(C(C(COP(O)
    (O)=O)O)O)O    		 1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol;
    phenylpyruvate derived adduct to prenylated FMN cofactor
    5646
    4MK
    CHEMBL2403108
    DB09063
    ZINC000096272772    		 1 C28 H36 Cl N5 O3 S InChI=1S/C28H36ClN5O3S/c1
    -17(2)37-25-15-21(20-10-1
    2-30-13-11-20)19(5)14-24(
    25)33-28-31-16-22(29)27(3
    4-28)32-23-8-6-7-9-26(23)
    38(35,36)18(3)4/h6-9,14-1
    8,20,30H,10-13H2,1-5H3,(H
    2,31,32,33,34);
    VERWOWGGCGHDQE-UHFFFAOYSA-N    		 Cc1cc(c(cc1C2CCNCC2)OC(C)C)Nc3ncc(c(n3)N
    c4ccccc4S(=O)(=O)C(C)C)Cl; CC(C)Oc1cc(C2
    CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=
    O)(=O)C(C)C)n3; O=S(=O)(c1ccccc1Nc2nc(nc
    c2Cl)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)C(C)C    		 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine;
    Ceritinib;
    LDK378
    5647
    4ML    		 7 C7 H8 O4 InChI=1S/C7H8O4/c1-7(4-5(
    8)9)3-2-6(10)11-7/h2-3H,4
    H2,1H3,(H,8,9)/t7-/m1/s1;
    FIKLRROSHXQNFN-SSDOTTSWSA-N    		 C[C]1(CC(O)=O)OC(=O)C=C1; C[C@@]1(CC(O)=
    O)OC(=O)C=C1; CC1(C=CC(=O)O1)CC(=O)O; C[
    C@@]1(C=CC(=O)O1)CC(=O)O; O=C1OC(C=C1)(C
    C(=O)O)C    		 [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
    4-methylmuconolactone
    5648
    4MM
    ZINC000058638577    		 0 C8 H18 N O2 S InChI=1S/C8H17NO2S/c1-9(2
    ,3)7(8(10)11)5-6-12-4/h7H
    ,5-6H2,1-4H3/p+1/t7-/m0/s
    1;
    LIOVZIQCHLSVBO-ZETCQYMHSA-O    		 CSCC[CH](C(O)=O)[N+](C)(C)C; C[N+](C)(C)
    C(CCSC)C(=O)O; CSCC[C@@H](C(O)=O)[N+](C)
    (C)C; C[N+](C)(C)[C@@H](CCSC)C(=O)O; CSC
    CC([N+](C)(C)C)C(=O)O    		 N,N,N-trimethylmethionine;
    (1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan-1-aminium
    5649
    4MN
    CHEMBL58521
    ZINC000004774057    		 4 C7 H9 N InChI=1S/C7H9N/c1-6-2-4-7
    (8)5-3-6/h2-5H,8H2,1H3;
    RZXMPPFPUUCRFN-UHFFFAOYSA-N    		 Cc1ccc(cc1)N; Nc1ccc(cc1)C; Cc1ccc(N)cc1 4-METHYLANILINE
    5650
    4MO    		 0 Mo InChI=1S/Mo/q+4;
    ZIKKVZAYJJZBGE-UHFFFAOYSA-N    		 [Mo+4] MOLYBDENUM(IV) ION
    5651
    4MP
    CHEMBL36994
    DB04599
    ZINC000000015951    		 3 C12 H13 N O3 InChI=1S/C12H13NO3/c1-16-
    10-6-4-9(5-7-10)12(15)13-
    8-2-3-11(13)14/h4-7H,2-3,
    8H2,1H3;
    ZXNRTKGTQJPIJK-UHFFFAOYSA-N    		 O=C2N(C(=O)c1ccc(OC)cc1)CCC2; COc1ccc(cc
    1)C(=O)N2CCCC2=O    		 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE;
    ANIRACETAM;
    1-P-ANISOYL-2-PYRROLIDINONE
    5652
    4MQ    		 2 C14 H18 N4 InChI=1S/C14H18N4/c1-17-7
    -4-8-18(10-9-17)14-12-5-2
    -3-6-13(12)15-11-16-14/h2
    -3,5-6,11H,4,7-10H2,1H3;
    BZBWHBGXCGIIRW-UHFFFAOYSA-N    		 n1c3c(c(nc1)N2CCCN(C)CC2)cccc3; CN1CCCN(
    CC1)c2ncnc3ccccc23; CN1CCCN(CC1)c2c3cccc
    c3ncn2    		 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE
    5653
    4MR
    DB07117
    ZINC000016052323    		 2 C24 H22 N6 O4 InChI=1S/C24H22N6O4/c31-2
    0-24(21(32)28-23(33)27-20
    ,30-15-13-29(14-16-30)22-
    25-11-4-12-26-22)17-7-9-1
    9(10-8-17)34-18-5-2-1-3-6
    -18/h1-12H,13-16H2,(H2,27
    ,28,31,32,33);
    FMKQJGOROFNCGM-UHFFFAOYSA-N    		 O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)
    c4ccc(Oc5ccccc5)cc4; O=C3NC(=O)NC(=O)C3(
    c2ccc(Oc1ccccc1)cc2)N5CCN(c4ncccn4)CC5;
    c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O
    )N4CCN(CC4)c5ncccn5    		 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
    5654
    4MS
    CHEMBL469881
    ZINC000100425049    		 2 C24 H25 Cl F N3 O6 S2 InChI=1S/C24H25ClFN3O6S2/
    c1-24(2,3)22-20(30)18(23(
    31)29(22)12-13-8-9-17(26)
    16(25)10-13)19-15-7-5-6-1
    4(11-27-36(4,32)33)21(15)
    37(34,35)28-19/h5-10,22,2
    7,30H,11-12H2,1-4H3/t22-/
    m1/s1;
    OOHPVZYDADHCHM-JOCHJYFZSA-N    		 CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)Cl
    )F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O;
    CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)
    C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O
    )cccc34; CC(C)(C)[CH]1N(Cc2ccc(F)c(Cl)c2
    )C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)
    (=O)=O)cccc34; Fc1ccc(cc1Cl)CN4C(=O)C(C3
    =NS(=O)(=O)c2c(cccc23)CNS(=O)(=O)C)=C(O)
    C4C(C)(C)C; CC(C)(C)C1C(=C(C(=O)N1Cc2ccc
    (c(c2)Cl)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)
    (=O)C)O    		 N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide;
    N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lambda6-benzo [d]isothiazol-7-ylmethyl}-methanesulfonamide
    5655
    4MT    		 6 C9 H11 N O S InChI=1S/C9H11NOS/c11-9-3
    -1-8(2-4-9)5-6-10-7-12/h1
    -4,7,11H,5-6H2,(H,10,12);
    LFGRKYYKQLXUDG-UHFFFAOYSA-N    		 c1cc(ccc1CCNC=S)O; S=CNCCc1ccc(O)cc1; Oc
    1ccc(CCNC=S)cc1    		 N-[2-(4-hydroxyphenyl)ethyl]thioformamide;
    N-(4-hydroxyphenethyl)methanethioamide
    5656
    4MU
    CHEMBL12208
    DB07118
    ZINC000000058121    		 12 C10 H8 O3 InChI=1S/C10H8O3/c1-6-4-1
    0(12)13-9-5-7(11)2-3-8(6)
    9/h2-5,11H,1H3;
    HSHNITRMYYLLCV-UHFFFAOYSA-N    		 O=C2Oc1cc(O)ccc1C(=C2)C; CC1=CC(=O)Oc2c1
    ccc(c2)O; CC1=CC(=O)Oc2cc(O)ccc12    		 7-hydroxy-4-methyl-2H-chromen-2-one;
    4-methylumbelliferone
    5657
    4MV
    CHEMBL1230308
    DB03993
    ZINC000000391113    		 11 C6 H12 O2 InChI=1S/C6H12O2/c1-5(2)3
    -4-6(7)8/h5H,3-4H2,1-2H3,
    (H,7,8);
    FGKJLKRYENPLQH-UHFFFAOYSA-N    		 O=C(O)CCC(C)C; CC(C)CCC(O)=O; CC(C)CCC(=
    O)O    		 4-METHYL VALERIC ACID
    5658
    4MW
    ZINC000230524815    		 1 C38 H37 Cl N8 O7 S InChI=1S/C38H37ClN8O7S/c1
    -19-20(2)55-38-31(19)33(2
    2-9-11-23(39)12-10-22)42-
    25(34-45-44-21(3)46(34)38
    )17-29(49)40-15-4-5-16-41
    -30(50)18-54-27-8-6-7-24-
    32(27)37(53)47(36(24)52)2
    6-13-14-28(48)43-35(26)51
    /h6-12,25-26H,4-5,13-18H2
    ,1-3H3,(H,40,49)(H,41,50)
    (H,43,48,51)/t25-,26-/m0/
    s1;
    LKEGXJXRNBALBV-UIOOFZCWSA-N    		 Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCNC(=O)CO
    c4cccc5C(=O)N([CH]6CCC(=O)NC6=O)C(=O)c45
    )N=C(c7ccc(Cl)cc7)c2c1C; Cc1c(sc-2c1C(=N
    C(c3n2c(nn3)C)CC(=O)NCCCCNC(=O)COc4cccc5
    c4C(=O)N(C5=O)C6CCC(=O)NC6=O)c7ccc(cc7)C
    l)C; Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC
    (=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C5=O)[C
    @H]6CCC(=O)NC6=O)c7ccc(cc7)Cl)C; Cc1sc2n
    3c(C)nnc3[C@H](CC(=O)NCCCCNC(=O)COc4cccc
    5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)c45)N=C(
    c7ccc(Cl)cc7)c2c1C; O=C(NCCCCNC(COc1cccc
    3c1C(N(C2C(NC(CC2)=O)=O)C3=O)=O)=O)CC4N=
    C(c6c(n5c4nnc5C)sc(c6C)C)c7ccc(cc7)Cl    		 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide;
    DB-2-190
    5659
    4MX
    CHEMBL3134414
    ZINC000013339595    		 3 C12 H16 O4 InChI=1S/C12H16O4/c1-2-3-
    4-5-8-6-9(13)7-10(14)11(8
    )12(15)16/h6-7,13-14H,2-5
    H2,1H3,(H,15,16);
    SXFKFRRXJUJGSS-UHFFFAOYSA-N    		 CCCCCc1cc(cc(c1C(=O)O)O)O; CCCCCc1cc(O)c
    c(O)c1C(O)=O    		 2,4-bis(oxidanyl)-6-pentyl-benzoic acid
    5660
    4MY
    CHEMBL23050
    ZINC000004096446    		 1 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    2(8)4(22-26(12,13)14)6(24
    -28(18,19)20)5(23-27(15,1
    6)17)3(1)21-25(9,10)11/h1
    -8H,(H2,9,10,11)(H2,12,13
    ,14)(H2,15,16,17)(H2,18,1
    9,20)/t1-,2+,3-,4-,5+,6+/
    m0/s1;
    MRVYFOANPDTYBY-UZAAGFTCSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O)O)O; O[C@@H]1[C@H](O)[C
    @H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@
    H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O; O[CH
    ]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
    ; [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H
    ]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)O)O; O=P(OC1C(OP(=O)(O)O)C(O)C(O)C
    (OP(=O)(O)O)C1OP(=O)(O)O)(O)O    		 Myo inositol 3,4,5,6 tetrakisphosphate
    5661
    4MZ
    CHEMBL1230309
    DB03385
    ZINC000008283845    		 17 C4 H6 N2 InChI=1S/C4H6N2/c1-4-2-5-
    3-6-4/h2-3H,1H3,(H,5,6);
    XLSZMDLNRCVEIJ-UHFFFAOYSA-N    		 n1c(cnc1)C; Cc1c[nH]cn1 4-METHYLIMIDAZOLE
    5662
    4N0
    ZINC000010642085    		 1 C16 H13 I N2 O2 InChI=1S/C16H13IN2O2/c17-
    10-5-7-11(8-6-10)18-16(21
    )13-9-15(20)19-14-4-2-1-3
    -12(13)14/h1-8,13H,9H2,(H
    ,18,21)(H,19,20)/t13-/m1/
    s1;
    DDBKMCQLKKZOJH-CYBMUJFWSA-N    		 c1ccc2c(c1)C(CC(=O)N2)C(=O)Nc3ccc(cc3)I;
    Ic1ccc(NC(=O)[CH]2CC(=O)Nc3ccccc23)cc1;
    Ic1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc23)cc
    1; c1ccc2c(c1)[C@@H](CC(=O)N2)C(=O)Nc3cc
    c(cc3)I    		 (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide
    5663
    4N1    		 1 C16 H19 N4 O2 S InChI=1S/C16H18N4O2S/c1-9
    -7-20(12(8-23)10(2)14(9)2
    2-4)16-17-11-5-6-13(21-3)
    18-15(11)19-16/h5-7H,8H2,
    1-4H3,(H-,17,18,19,23)/p+
    1;
    IOWWPLTUCPQFIL-UHFFFAOYSA-O    		 Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(
    n3)OC; COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(O
    C)c(C)c3CS; c1(OC)nc2c(cc1)nc(n2)[n+]3c(
    c(c(OC)c(c3)C)C)CS    		 4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
    5664
    4N2
    CHEMBL3186423
    ZINC000004529488    		 1 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4-,5+,6-/m
    0/s1;
    WQZGKKKJIJFFOK-ZSNZIGRDSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@H]1[C@H](
    [C@@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH]1
    O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@@H]1O
    [C@H](O)[C@H](O)[C@@H](O)[C@@H]1O; C1(OC
    (C(C(C1O)O)O)CO)O    		 beta-L-idopyranose;
    beta-L-idose;
    L-idose;
    idose
    5665
    4N3
    ZINC000102008452    		 0 C13 H25 N O3 InChI=1S/C13H25NO3/c1-4-5
    -6-7-8-9-11(15)14-12(10(2
    )3)13(16)17/h10,12H,4-9H2
    ,1-3H3,(H,14,15)(H,16,17)
    /t12-/m1/s1;
    SZUMGHGZFKDFPU-GFCCVEGCSA-N    		 CCCCCCCC(=O)NC(C(C)C)C(=O)O; CCCCCCCC(=O
    )N[C@H](C(C)C)C(O)=O; CCCCCCCC(=O)N[CH](
    C(C)C)C(O)=O; CCCCCCCC(=O)N[C@H](C(C)C)C
    (=O)O; N(C(C(C)C)C(=O)O)C(=O)CCCCCCC    		 N-octanoyl-D-valine
    5666
    4N5
    ZINC000004727717    		 1 C16 H13 Cl N4 O3 S InChI=1S/C16H13ClN4O3S/c1
    -11(22)13-5-3-7-15(9-13)2
    1-16(18-19-20-21)25(23,24
    )10-12-4-2-6-14(17)8-12/h
    2-9H,10H2,1H3;
    VMFCIDSTIJTUES-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3ccc
    c(Cl)c3; CC(=O)c1cccc(c1)n2c(nnn2)S(=O)(
    =O)Cc3cccc(c3)Cl; CC(c1cccc(c1)n2c(nnn2)
    S(Cc3cccc(c3)Cl)(=O)=O)=O    		 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone
    5667
    4N6
    ZINC000003882521    		 1 C8 H7 Cl N4 O4 InChI=1S/C8H7ClN4O4/c9-4-
    3-5(10-1-2-14)8(13(15)16)
    7-6(4)11-17-12-7/h3,10,14
    H,1-2H2;
    NNUHMROEIBTAEX-UHFFFAOYSA-N    		 c1c(c(c2c(c1Cl)non2)[N+](=O)[O-])NCCO; O
    CCNc1cc(Cl)c2nonc2c1[N+]([O-])=O; [O-][N
    +](=O)c2c1nonc1c(cc2NCCO)Cl    		 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
    5668
    4N7
    ZINC000584904908    		 0 C21 H21 N O3 InChI=1S/C21H21NO3/c1-15-
    9-11-17(12-10-15)20(23)14
    -19(16-6-3-2-4-7-16)22-13
    -5-8-18(22)21(24)25/h2-4,
    6-7,9-12,14,18H,5,8,13H2,
    1H3,(H,24,25)/b19-14-/t18
    -/m0/s1;
    IZNIJIYIMREDQL-OWBBTNHHSA-N    		 Cc1ccc(cc1)C(=O)C=C(c2ccccc2)N3CCCC3C(=O
    )O; N1(C(C(O)=O)CCC1)/C(=C\C(=O)c2ccc(cc
    2)C)c3ccccc3; Cc1ccc(cc1)C(=O)/C=C(/c2cc
    ccc2)\N3CCC[C@H]3C(=O)O; Cc1ccc(cc1)C(=O
    )C=C(N2CCC[CH]2C(O)=O)c3ccccc3; Cc1ccc(c
    c1)C(=O)\C=C(/N2CCC[C@H]2C(O)=O)c3ccccc3    		 1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline
    5669
    4N8
    ZINC000059682926    		 0 C11 H14 N2 O3 S InChI=1S/C11H14N2O3S/c14-
    10(15)9-4-1-5-13(9)11(17)
    12-7-8-3-2-6-16-8/h2-3,6,
    9H,1,4-5,7H2,(H,12,17)(H,
    14,15)/t9-/m0/s1;
    MEWFQTNZRMRRLT-VIFPVBQESA-N    		 c1cc(oc1)CNC(=S)N2CCCC2C(=O)O; c1cc(oc1)
    CNC(=S)N2CCC[C@H]2C(=O)O; C(C1N(CCC1)C(=
    S)NCc2occc2)(=O)O; OC(=O)[C@@H]1CCCN1C(=
    S)NCc2occc2; OC(=O)[CH]1CCCN1C(=S)NCc2oc
    cc2    		 1-[(furan-2-ylmethyl)carbamothioyl]-L-proline
    5670
    4N9
    ZINC000584904921    		 0 C14 H15 N3 O2 S InChI=1S/C14H15N3O2S/c15-
    8-10-3-5-11(6-4-10)9-16-1
    4(20)17-7-1-2-12(17)13(18
    )19/h3-6,12H,1-2,7,9H2,(H
    ,16,20)(H,18,19)/t12-/m0/
    s1;
    JNEKVVJVCJLOEF-LBPRGKRZSA-N    		 c1cc(ccc1CNC(=S)N2CCC[C@H]2C(=O)O)C#N; O
    C(=O)[CH]1CCCN1C(=S)NCc2ccc(cc2)C#N; c1c
    c(ccc1CNC(=S)N2CCCC2C(=O)O)C#N; OC(=O)[C
    @@H]1CCCN1C(=S)NCc2ccc(cc2)C#N; C(=O)(O)
    C2N(C(NCc1ccc(cc1)C#N)=S)CCC2    		 1-[(4-cyanobenzyl)carbamothioyl]-L-proline
    5671
    4NA
    CHEMBL364092
    DB07119
    ZINC000013645009    		 2 C16 H11 Cl O2 InChI=1S/C16H11ClO2/c17-1
    6-14-7-3-11(9-12(14)4-8-1
    5(16)19)10-1-5-13(18)6-2-
    10/h1-9,18-19H;
    YHEHVRSGKUYDON-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc3c(c2)ccc(c3Cl)O)O; Oc1ccc
    (cc1)c2ccc3c(Cl)c(O)ccc3c2; Clc2c(O)ccc1
    cc(ccc12)c3ccc(O)cc3    		 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
    5672
    4NB
    CHEMBL101263
    ZINC000001688307    		 25 C7 H5 N O4 InChI=1S/C7H5NO4/c9-7(10)
    5-1-3-6(4-2-5)8(11)12/h1-
    4H,(H,9,10);
    OTLNPYWUJOZPPA-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)[N+]([O-])=O; c1cc(ccc1C
    (=O)O)[N+](=O)[O-]; O=[N+]([O-])c1ccc(C(
    =O)O)cc1    		 4-NITROBENZOIC ACID;
    PARA NITROBENZOIC ACID
    5673
    4NC
    CHEMBL42423
    DB03407
    ZINC000034800312    		 48 C6 H5 N O4 InChI=1S/C6H5NO4/c8-5-2-1
    -4(7(10)11)3-6(5)9/h1-3,8
    -9H;
    XJNPNXSISMKQEX-UHFFFAOYSA-N    		 Oc1ccc(cc1O)[N+]([O-])=O; [O-][N+](=O)c1
    cc(O)c(O)cc1; c1cc(c(cc1[N+](=O)[O-])O)O    		 4-NITROCATECHOL
    5674
    4ND
    DB07120
    ZINC000006228838    		 1 C14 H15 N5 O InChI=1S/C14H15N5O/c15-13
    (16)17-18-14(20)19(11-7-3
    -1-4-8-11)12-9-5-2-6-10-1
    2/h1-10H,(H,18,20)(H4,15,
    16,17);
    QLXOHIUDKNRVBZ-UHFFFAOYSA-N    		 NC(=N)NNC(=O)N(c1ccccc1)c2ccccc2; O=C(N(
    c1ccccc1)c2ccccc2)NNC(=[N@H])N; c1ccc(cc
    1)N(c2ccccc2)C(=O)NNC(=N)N    		 N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE
    5675
    4NE
    CHEMBL3306056
    ZINC000006845348    		 3 C16 H36 P InChI=1S/C16H36P/c1-5-9-1
    3-17(14-10-6-2,15-11-7-3)
    16-12-8-4/h5-16H2,1-4H3/q
    +1;
    BJQWBACJIAKDTJ-UHFFFAOYSA-N    		 CCCC[P+](CCCC)(CCCC)CCCC tetrabutylphosphonium
    5676
    4NF
    ZINC000038846157    		 2 C7 H6 N2 O2 S InChI=1S/C7H6N2O2S/c10-9(
    11)7-3-1-6(2-4-7)8-5-12/h
    1-5H,(H,8,12);
    JMLSAESLDQZYBA-UHFFFAOYSA-N    		 S=CNc1ccc(cc1)[N+]([O-])=O; c1cc(ccc1NC=
    S)[N+](=O)[O-]; [O-][N+](=O)c1ccc(NC=S)c
    c1    		 N-(4-nitrophenyl)thioformamide;
    4-NITROPHENYL ISOTHIOCYANATE, bound form
    5677
    4NG    		 8 C4 H8 N O6 P InChI=1S/C4H8NO6P/c6-3-1-
    2(12(9,10)11)4(7)5(3)8/h2
    -3,6,8H,1H2,(H2,9,10,11)/
    t2-,3-/m0/s1;
    CGWBGDOPBYWJKZ-HRFVKAFMSA-N    		 C1(C(CC(N1O)O)P(O)(=O)O)=O; O[C@H]1C[C@@
    H](C(=O)N1O)[P](O)(O)=O; O[CH]1C[CH](C(=
    O)N1O)[P](O)(O)=O; C1C(C(=O)N(C1O)O)P(=O
    )(O)O; C1[C@@H](C(=O)N([C@H]1O)O)P(=O)(O
    )O    		 [(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid
    5678
    4NH
    CHEMBL202839
    DB07121
    ZINC000016051763    		 2 C17 H23 N3 O5 S2 InChI=1S/C17H23N3O5S2/c1-
    17(2)15(16(21)19-22)20(10
    -12-26-17)27(23,24)14-7-5
    -13(6-8-14)25-11-4-3-9-18
    /h5-8,15,22H,9-12,18H2,1-
    2H3,(H,19,21)/t15-/m0/s1;
    AANXPIMDONQTQF-HNNXBMFYSA-N    		 CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)
    C(=O)NO)C; CC1(C)SCCN([C@H]1C(=O)NO)[S](
    =O)(=O)c2ccc(OCC#CCN)cc2; CC1([C@@H](N(C
    CS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
    ; CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2c
    cc(OCC#CCN)cc2; O=S(=O)(N1C(C(=O)NO)C(SC
    C1)(C)C)c2ccc(OCC#CCN)cc2    		 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
    5679
    4NI    		 1 C4 H7 N O4 InChI=1S/C4H7NO4/c6-4(7)2
    -1-3-5(8)9/h1-3H2,(H,6,7);
    SUFKNMKUIYHURJ-UHFFFAOYSA-N    		 C(CC(=O)O)C[N+](=O)[O-]; [O-][N+](=O)CCC
    C(=O)O; OC(=O)CCC[N+]([O-])=O    		 4-nitrobutanoic acid
    5680
    4NJ
    ZINC000584904891    		 4 C27 H21 Cl3 N2 O2 InChI=1S/C27H21Cl3N2O2/c1
    -32-26(33)22(12-16-2-6-18
    (28)7-3-16)25(23-15-31-24
    -13-20(30)10-11-21(23)24)
    27(32,34)14-17-4-8-19(29)
    9-5-17/h2-11,13,15,31,34H
    ,12,14H2,1H3/t27-/m0/s1;
    HHGSWONIEYVVCX-MHZLTWQESA-N    		 CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C]1(O
    )Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5; CN1C(=O)C(
    =C([C@]1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(
    c4)Cl)Cc5ccc(cc5)Cl; CN1C(=O)C(=C(c2c[nH
    ]c3cc(Cl)ccc23)[C@@]1(O)Cc4ccc(Cl)cc4)Cc
    5ccc(Cl)cc5; CN1C(=O)C(=C(C1(Cc2ccc(cc2)
    Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl;
    C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(
    c4)Cl)Cc5ccc(cc5)Cl)=O)C)O    		 (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
    5681
    4NK    		 23 C17 H29 N5 O8 S InChI=1S/C17H27N5O8S/c1-2
    2(2,3)12(16(28)29)6-9-7-1
    9-17(20-9)31(30)8-11(15(2
    6)27)21-13(23)5-4-10(18)1
    4(24)25/h7,10-12H,4-6,8,1
    8H2,1-3H3,(H4-,19,20,21,2
    3,24,25,26,27,28,29)/p+2/
    t10-,11-,12-,31-/m0/s1;
    SJHLSLUUWIBQNS-HBCRSHFUSA-P    		 C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@
    @H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])
    C(=O)O; C[N+](C)(C)C(Cc1c[nH]c(n1)S(=O)C
    C(C(=O)O)NC(=O)CCC(C(=O)O)[NH3+])C(=O)O;
    C[N+](C)(C)[CH](Cc1c[nH]c(n1)[S](=O)C[C
    H](NC(=O)CC[CH]([NH3+])C(O)=O)C(O)=O)C(O
    )=O; C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@@
    ](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)
    C(O)=O)C(O)=O; OC(C(CCC(=O)NC(C(O)=O)CS(
    =O)c1ncc(n1)CC(C(=O)O)[N+](C)(C)C)[NH3+]
    )=O    		 (1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
    5682
    4NL
    CHEMBL1142
    DB14144
    ZINC000004623758    		 1 C6 H7 N O InChI=1S/C6H7NO/c7-5-1-3-
    6(8)4-2-5/h1-4,8H,7H2;
    PLIKAWJENQZMHA-UHFFFAOYSA-N    		 Nc1ccc(O)cc1; Oc1ccc(N)cc1; c1cc(ccc1N)O 4-AMINOPHENOL
    5683
    4NM    		 5 C7 H8 N O2 S InChI=1S/C7H7NO2S/c9-8(10
    )7-3-1-6(5-11)2-4-7/h1-4H
    ,5H2,(H-,9,10,11)/p+1;
    OTHKGVFNUSHUQO-UHFFFAOYSA-O    		 O=[N+](O)c1ccc(cc1)CS; c1cc(ccc1CS)[N+](
    =O)O; O[N+](=O)c1ccc(CS)cc1    		 4-NITROPHENYL METHANETHIOL
    5684
    4NN    		 1 C8 H11 N O5 InChI=1S/C8H11NO5/c1-4(11
    )9-5-2-6(12)7(3-10)14-8(5
    )13/h2,6-7,10,12H,3H2,1H3
    ,(H,9,11)/t6-,7+/m0/s1;
    COFUDTMBMJHQIZ-NKWVEPMBSA-N    		 CC(=O)NC1=C[C@H](O)[C@@H](CO)OC1=O; CC(=
    O)NC1=CC(C(OC1=O)CO)O; CC(=O)NC1=C[C@@H]
    ([C@H](OC1=O)CO)O; CC(=O)NC1=C[CH](O)[CH
    ](CO)OC1=O; O=C1OC(CO)C(O)C=C1NC(=O)C    		 N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]acetamide
    5685
    4NO
    ZINC000001870296    		 4 C7 H6 N O7 P InChI=1S/C7H6NO7P/c9-7(10
    )5-2-1-4(8(11)12)3-6(5)16
    (13,14)15/h1-3H,(H,9,10)(
    H2,13,14,15);
    PFWUFGANONPVGT-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1[P](O)(O)=O)[N+]([O-])=O;
    c1cc(c(cc1[N+](=O)[O-])P(=O)(O)O)C(=O)O
    ; [O-][N+](=O)c1cc(c(C(=O)O)cc1)P(=O)(O)
    O    		 4-nitro-2-phosphonobenzoic acid
    5686
    4NP
    CHEMBL24231
    DB04214
    ZINC000001529638    		 13 C6 H6 N O6 P InChI=1S/C6H6NO6P/c8-7(9)
    5-1-3-6(4-2-5)13-14(10,11
    )12/h1-4H,(H2,10,11,12);
    XZKIHKMTEMTJQX-UHFFFAOYSA-N    		 O[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O; O=P(
    Oc1ccc(cc1)[N+]([O-])=O)(O)O; c1cc(ccc1[
    N+](=O)[O-])OP(=O)(O)O    		 4-NITROPHENYL PHOSPHATE
    5687
    4NR
    CHEMBL3318802
    ZINC000222800399    		 4 C12 H10 F N5 InChI=1S/C12H10FN5/c13-7-
    3-1-6(2-4-7)8-5-16-11-9(8
    )10(14)17-12(15)18-11/h1-
    5H,(H5,14,15,16,17,18);
    SVEXZYXFUHRTHZ-UHFFFAOYSA-N    		 Nc1[nH]c2ncc(c3ccc(F)cc3)c2c(N)n1; Fc3cc
    c(C1=CN=C2C1=C(N=C(N)N2)N)cc3; c1cc(ccc1
    c2cnc-3[nH]c(nc(c23)N)N)F    		 5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    5688
    4NS
    CHEMBL609695
    ZINC000001633996    		 3 C6 H5 N O6 S InChI=1S/C6H5NO6S/c8-7(9)
    5-1-3-6(4-2-5)13-14(10,11
    )12/h1-4H,(H,10,11,12);
    JBGHTSSFSSUKLR-UHFFFAOYSA-N    		 c1cc(ccc1[N+](=O)[O-])OS(=O)(=O)O; O[S](
    =O)(=O)Oc1ccc(cc1)[N+]([O-])=O; O=S(=O)(
    Oc1ccc(cc1)[N+]([O-])=O)O    		 4-nitrophenyl sulfate;
    4-nitrophenyl hydrogen sulfate
    5689
    4NT
    ZINC000263620970    		 0 C15 H16 Cl N3 O5 InChI=1S/C15H16ClN3O5/c1-
    7(20)13(17)14-18-10(15(24
    )19(14)6-12(22)23)5-8-2-3
    -11(21)9(16)4-8/h2-5,7,13
    ,20-21H,6,17H2,1H3,(H,22,
    23)/b10-5-/t7-,13+/m1/s1;
    RIVKALVUSNBRTC-QHUHAOFSSA-N    		 CC(C(C1=NC(=Cc2ccc(c(c2)Cl)O)C(=O)N1CC(=
    O)O)N)O; C[C@H]([C@@H](C1=N/C(=C\c2ccc(c
    (c2)Cl)O)/C(=O)N1CC(=O)O)N)O; NC(C(O)C)C
    1=N/C(C(N1CC(O)=O)=O)=C\c2cc(Cl)c(cc2)O;
    C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(C
    l)c2)C(=O)N1CC(O)=O; C[CH](O)[CH](N)C1=N
    C(=Cc2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O    		 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    5690
    4NU
    ZINC000263620989    		 0 C15 H15 Cl2 N3 O5 InChI=1S/C15H15Cl2N3O5/c1
    -6(21)12(18)14-19-10(15(2
    5)20(14)5-11(22)23)4-7-2-
    8(16)13(24)9(17)3-7/h2-4,
    6-7,12,21H,5,18H2,1H3,(H,
    22,23)/b10-4-/t6-,12+/m1/
    s1;
    RQSXQZXPLLTSDM-XMJMQUNESA-N    		 C[C@H]([C@@H](C1=N/C(=C\C2C=C(C(=O)C(=C2
    )Cl)Cl)/C(=O)N1CC(=O)O)N)O; NC(C(O)C)C1=
    N/C(C(N1CC(O)=O)=O)=C\C2C=C(Cl)C(C(=C2)C
    l)=O; CC(C(C1=NC(=CC2C=C(C(=O)C(=C2)Cl)C
    l)C(=O)N1CC(=O)O)N)O; C[C@@H](O)[C@H](N)
    C1=N\C(=C/C2C=C(Cl)C(=O)C(=C2)Cl)C(=O)N1
    CC(O)=O; C[CH](O)[CH](N)C1=NC(=CC2C=C(Cl
    )C(=O)C(=C2)Cl)C(=O)N1CC(O)=O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    5691
    4NX
    CHEMBL4291833
    ZINC000584904972    		 2 C26 H18 Cl3 N O3 InChI=1S/C26H18Cl3NO3/c27
    -17-5-1-15(2-6-17)11-21-2
    4(22-14-30-23-12-19(29)9-
    10-20(22)23)26(32,33-25(2
    1)31)13-16-3-7-18(28)8-4-
    16/h1-10,12,14,30,32H,11,
    13H2/t26-/m1/s1;
    MLBSWDQJORDIOB-AREMUKBSSA-N    		 c1cc(ccc1CC2=C(C(OC2=O)(Cc3ccc(cc3)Cl)O)
    c4c[nH]c5c4ccc(c5)Cl)Cl; c1cc(ccc1CC2=C(
    [C@](OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4c
    cc(c5)Cl)Cl; O[C]1(Cc2ccc(Cl)cc2)OC(=O)C
    (=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5;
    O[C@]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c
    4cc(Cl)ccc34)Cc5ccc(Cl)cc5; Clc1ccc(cc1)
    CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(
    Cl)ccc45    		 (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
    5692
    4NY
    ZINC000263620660    		 2 C25 H16 Cl F N2 O2 InChI=1S/C25H16ClFN2O2/c2
    6-21-7-10-23-20(11-19(13-
    28)17-3-5-18(6-4-17)25(30
    )31)15-29(24(23)12-21)14-
    16-1-8-22(27)9-2-16/h1-12
    ,15H,14H2,(H,30,31)/b19-1
    1+;
    KOJRGZHWAHYXMU-YBFXNURJSA-N    		 C(=O)(O)c1ccc(cc1)C(C#N)=[C@H]c4c2ccc(cc
    2n(Cc3ccc(cc3)F)c4)Cl; c1cc(ccc1Cn2cc(c3
    c2cc(cc3)Cl)/C=C(\C#N)/c4ccc(cc4)C(=O)O)
    F; OC(=O)c1ccc(cc1)C(=C/c2cn(Cc3ccc(F)cc
    3)c4cc(Cl)ccc24)/C#N; OC(=O)c1ccc(cc1)C(
    =Cc2cn(Cc3ccc(F)cc3)c4cc(Cl)ccc24)C#N; c
    1cc(ccc1Cn2cc(c3c2cc(cc3)Cl)C=C(C#N)c4cc
    c(cc4)C(=O)O)F    		 4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid
    5693
    4NZ
    CHEMBL282157
    ZINC000001031283    		 4 C6 H6 N2 O4 S InChI=1S/C6H6N2O4S/c7-13(
    11,12)6-3-1-5(2-4-6)8(9)1
    0/h1-4H,(H2,7,11,12);
    QWKKYJLAUWFPDB-UHFFFAOYSA-N    		 c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N; N[S](=
    O)(=O)c1ccc(cc1)[N+]([O-])=O; O=S(=O)(N)
    c1ccc([N+]([O-])=O)cc1    		 4-nitrobenzenesulfonamide
    5694
    4O0
    CHEMBL4117054
    ZINC000263621263    		 1 C28 H21 Cl F2 N2 O3 S InChI=1S/C28H21ClF2N2O3S/
    c1-15-26(37-21-8-4-5-16(2
    3(21)30)27(35)36)17-9-10-
    19(29)24(31)25(17)32(15)1
    3-22(34)33-14-28(11-12-28
    )18-6-2-3-7-20(18)33/h2-1
    0H,11-14H2,1H3,(H,35,36);
    YFALJJNRFPFPRE-UHFFFAOYSA-N    		 Cc1c(c2ccc(c(c2n1CC(=O)N3CC4(CC4)c5c3ccc
    c5)F)Cl)Sc6cccc(c6F)C(=O)O; Cc1n(CC(=O)N
    2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6c
    ccc(C(O)=O)c6F; C(n2c1c(c(Cl)ccc1c(c2C)S
    c3cccc(c3F)C(O)=O)F)C(N5CC4(CC4)c6c5cccc
    6)=O    		 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid
    5695
    4O1
    ZINC000142092201    		 1 C25 H32 Cl N5 O5 S InChI=1S/C25H32ClN5O5S/c1
    -17(24(33)29-10-3-9-28(2)
    12-13-29)30-11-8-22(25(30
    )34)31(16-23(27)32)37(35,
    36)21-7-5-18-14-20(26)6-4
    -19(18)15-21/h4-7,14-15,1
    7,22H,3,8-13,16H2,1-2H3,(
    H2,27,32)/t17-,22-/m0/s1;
    JZNNJFBGWSQFIG-JTSKRJEESA-N    		 CC(C(=O)N1CCCN(CC1)C)N2CCC(C2=O)N(CC(=O)
    N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl; C[C@H](N1
    CC[C@H](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl
    )ccc3c2)C1=O)C(=O)N4CCCN(C)CC4; C[C@@H](
    C(=O)N1CCCN(CC1)C)N2CC[C@@H](C2=O)N(CC(=
    O)N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl; C[CH](N
    1CC[CH](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl
    )ccc3c2)C1=O)C(=O)N4CCCN(C)CC4; Clc2ccc1
    cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC
    3)C(C(=O)N4CCCN(C)CC4)C    		 N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide;
    GTC000401
    5696
    4O2
    ZINC000263620401    		 4 C23 H20 F N3 O4 InChI=1S/C23H20FN3O4/c24-
    15-7-5-14(6-8-15)12-26-18
    -4-2-1-3-16(18)17-11-19-2
    2(30)25(10-9-21(28)29)23(
    31)27(19)13-20(17)26/h1-8
    ,19H,9-13H2,(H,28,29)/t19
    -/m0/s1;
    FARUMNUOOCOIFR-IBGZPJMESA-N    		 C(CC(O)=O)N5C(=O)C1N(Cc3c(C1)c2ccccc2n3C
    c4ccc(cc4)F)C5=O; c1ccc2c(c1)c3c(n2Cc4cc
    c(cc4)F)CN5C(C3)C(=O)N(C5=O)CCC(=O)O; OC
    (=O)CCN1C(=O)[C@@H]2Cc3c(CN2C1=O)n(Cc4cc
    c(F)cc4)c5ccccc35; c1ccc2c(c1)c3c(n2Cc4c
    cc(cc4)F)CN5[C@@H](C3)C(=O)N(C5=O)CCC(=O
    )O; OC(=O)CCN1C(=O)[CH]2Cc3c(CN2C1=O)n(C
    c4ccc(F)cc4)c5ccccc35    		 3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid
    5697
    4O3
    ZINC000263620716    		 1 C20 H16 F N3 O2 InChI=1S/C20H16FN3O2/c21-
    13-7-5-12(6-8-13)10-23-16
    -4-2-1-3-14(16)15-9-17-19
    (25)22-20(26)24(17)11-18(
    15)23/h1-8,17H,9-11H2,(H,
    22,25,26)/t17-/m0/s1;
    LRGAZQBFSHLAGN-KRWDZBQOSA-N    		 c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5[C@@H](
    C3)C(=O)NC5=O; Fc1ccc(Cn2c3CN4[C@@H](Cc3
    c5ccccc25)C(=O)NC4=O)cc1; C2N5C(=O)NC(=O
    )C5Cc3c1ccccc1n(c23)Cc4ccc(cc4)F; c1ccc2
    c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)NC5
    =O; Fc1ccc(Cn2c3CN4[CH](Cc3c5ccccc25)C(=
    O)NC4=O)cc1    		 (11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
    5698
    4O4
    ZINC000263620758    		 1 C25 H28 Cl N3 O6 S InChI=1S/C25H28ClN3O6S/c1
    -3-21(30)16-29(36(33,34)2
    2-7-5-18-14-20(26)6-4-19(
    18)15-22)23-8-9-28(25(23)
    32)17(2)24(31)27-10-12-35
    -13-11-27/h4-9,14-15,17,2
    3H,3,10-13,16H2,1-2H3/t17
    -,23-/m0/s1;
    MPHFQCQENHLINH-SBUREZEXSA-N    		 CCC(=O)CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)
    S(=O)(=O)c3ccc4cc(ccc4c3)Cl; CCC(=O)CN([
    C@H]1C=CN([C@@H](C)C(=O)N2CCOCC2)C1=O)[S
    ](=O)(=O)c3ccc4cc(Cl)ccc4c3; CCC(=O)CN([
    CH]1C=CN([CH](C)C(=O)N2CCOCC2)C1=O)[S](=
    O)(=O)c3ccc4cc(Cl)ccc4c3; CCC(=O)CN([C@H
    ]1C=CN(C1=O)[C@@H](C)C(=O)N2CCOCC2)S(=O)
    (=O)c3ccc4cc(ccc4c3)Cl; CCC(CN(C1C=CN(C1
    =O)C(C)C(=O)N2CCOCC2)S(c3cc4c(cc3)cc(Cl)
    cc4)(=O)=O)=O    		 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
    5699
    4O5
    ZINC000263620238    		 1 C18 H15 Cl F N3 O4 S2 InChI=1S/C18H15ClFN3O4S2/
    c1-21-17(24)11-2-4-15(13(
    20)10-11)23-8-6-14(18(23)
    25)22-29(26,27)9-7-12-3-5
    -16(19)28-12/h2-10,14,22H
    ,1H3,(H,21,24)/b9-7+/t14-
    /m0/s1;
    AJYGFYXIRNIYPA-KGXGESDWSA-N    		 CNC(=O)c1ccc(c(c1)F)N2C=CC(C2=O)NS(=O)(=
    O)C=Cc3ccc(s3)Cl; CNC(c3ccc(N2C=CC(NS(\C
    =C\c1ccc(Cl)s1)(=O)=O)C2=O)c(F)c3)=O; CN
    C(=O)c1ccc(N2C=C[CH](N[S](=O)(=O)C=Cc3sc
    (Cl)cc3)C2=O)c(F)c1; CNC(=O)c1ccc(c(c1)F
    )N2C=C[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s
    3)Cl; CNC(=O)c1ccc(N2C=C[C@H](N[S](=O)(=
    O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1    		 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
    5700
    4O6
    CHEMBL223891
    ZINC000014965153    		 1 C19 H24 Cl N3 O5 S InChI=1S/C19H24ClN3O5S/c1
    -14(18(24)22-9-11-28-12-1
    0-22)23-8-6-17(19(23)25)2
    1-29(26,27)13-7-15-2-4-16
    (20)5-3-15/h2-5,7,13-14,1
    7,21H,6,8-12H2,1H3/b13-7+
    /t14-,17-/m0/s1;
    DNCVZNVETAOAJO-PPYZAHLJSA-N    		 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS
    (=O)(=O)/C=C/c3ccc(cc3)Cl; O=C(N1CCOCC1)
    C(N3C(=O)C(NS(=O)(=O)\C=C\c2ccc(Cl)cc2)C
    C3)C; C[CH](N1CC[CH](N[S](=O)(=O)C=Cc2cc
    c(Cl)cc2)C1=O)C(=O)N3CCOCC3; C[C@H](N1CC
    [C@H](N[S](=O)(=O)\C=C\c2ccc(Cl)cc2)C1=O
    )C(=O)N3CCOCC3; CC(C(=O)N1CCOCC1)N2CCC(C
    2=O)NS(=O)(=O)C=Cc3ccc(cc3)Cl    		 (E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide;
    GTC000406
    5701
    4O7
    ZINC000584904878    		 4 C28 H30 N4 O3 InChI=1S/C28H30N4O3/c1-28
    -26(34-3)17(29-2)12-20(35
    -28)31-18-10-6-4-8-14(18)
    22-23-16(13-30-27(23)33)2
    1-15-9-5-7-11-19(15)32(28
    )25(21)24(22)31/h4-11,16-
    17,20,23,26-27,29-30,33H,
    12-13H2,1-3H3/t16-,17-,20
    -,23-,26-,27-,28+/m1/s1;
    FJJCTPAMIAOFJX-VWKRKTLRSA-N    		 CC12C(C(CC(O1)n3c4ccccc4c5c3-c6n2c7ccccc
    7c6C8C5C(NC8)O)NC)OC; C[C@@]12[C@@H]([C@
    @H](C[C@@H](O1)n3c4ccccc4c5c3-c6n2c7cccc
    c7c6[C@@H]8[C@H]5[C@H](NC8)O)NC)OC; CN[C
    H]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5[CH
    ]6CN[CH](O)[CH]6c7c8ccccc8n2c7c35; CN[C@
    @H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc
    4c5[C@H]6CN[C@H](O)[C@H]6c7c8ccccc8n2c7c
    35; O1C2n6c4c3n(C1(C(C(C2)NC)OC)C)c8c(c3
    C7C(c4c5ccccc56)C(NC7)O)cccc8    		 (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol;
    staurosporine
    5702
    4O8
    ZINC000096174854    		 1 C16 H11 Br Cl F2 N O4 InChI=1S/C16H11BrClF2NO4/
    c17-8-3-12(19)11(13(20)4-
    8)6-21-16(24)10-2-1-9(18)
    5-14(10)25-7-15(22)23/h1-
    5H,6-7H2,(H,21,24)(H,22,2
    3);
    ITCYRGAOHOZIOB-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(Br)c
    c2F; c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc
    (cc2F)Br)F; Fc1c(c(F)cc(Br)c1)CNC(=O)c2c
    cc(Cl)cc2OCC(=O)O    		 {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
    5703
    4O9
    ZINC000096174858    		 1 C16 H11 Cl F2 I N O4 InChI=1S/C16H11ClF2INO4/c
    17-8-1-2-10(14(3-8)25-7-1
    5(22)23)16(24)21-6-11-12(
    18)4-9(20)5-13(11)19/h1-5
    H,6-7H2,(H,21,24)(H,22,23
    );
    CVVNVYYIZYRUDK-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(I)cc
    2F; c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(
    cc2F)I)F; O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc
    2c(F)cc(I)cc2F    		 {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
    5704
    4OA
    CHEMBL1478
    ZINC000003918156    		 16 C24 H40 O3 InChI=1S/C24H40O3/c1-15(4
    -9-22(26)27)19-7-8-20-18-
    6-5-16-14-17(25)10-12-23(
    16,2)21(18)11-13-24(19,20
    )3/h15-21,25H,4-14H2,1-3H
    3,(H,26,27)/t15-,16-,17-,
    18+,19-,20+,21+,23+,24-/m
    1/s1;
    SMEROWZSTRWXGI-HVATVPOCSA-N    		 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC
    [C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)
    C)C; C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[
    CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; O=C(
    O)CCC(C4C3(C(C2C(C1(CCC(O)CC1CC2)C)CC3)C
    C4)C)C; CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C
    3(CCC(C4)O)C)C; C[C@H](CCC(O)=O)[C@H]1CC
    [C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C
    )[C@H]3CC[C@]12C    		 (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid;
    Lithocholic acid
    5705
    4OB
    CHEMBL501382
    ZINC000004695447    		 4 C14 H11 F3 N2 O InChI=1S/C14H11F3N2O/c15-
    14(16,17)11-6-4-5-10(9-11
    )13(19-20)18-12-7-2-1-3-8
    -12/h1-9,20H,(H,18,19);
    SFPWZRCGYUTPNJ-UHFFFAOYSA-N    		 c1ccc(cc1)N=C(c2cccc(c2)C(F)(F)F)NO; ONC
    (=Nc1ccccc1)c2cccc(c2)C(F)(F)F; c1ccc(cc
    1)/N=C(\c2cccc(c2)C(F)(F)F)/NO; FC(c1ccc
    c(c1)/C(NO)=N\c2ccccc2)(F)F    		 N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
    5706
    4OC
    ZINC000058632133    		 0 C11 H18 N3 O8 P InChI=1S/C11H18N3O8P/c1-1
    2-7-3-4-14(11(16)13-7)10-
    9(20-2)8(15)6(22-10)5-21-
    23(17,18)19/h3-4,6,8-10,1
    5H,5H2,1-2H3,(H,12,13,16)
    (H2,17,18,19)/t6-,8-,9-,1
    0-/m1/s1;
    GPJNLASIBKTFTM-PEBGCTIMSA-N    		 O=C1N=C(NC)C=CN1C2OC(C(O)C2OC)COP(=O)(O)
    O; CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]2OC; CNC1=NC(=O)N
    (C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]2OC; CNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(
    =O)(O)O)O)OC; CNC1=NC(=O)N(C=C1)[C@H]2[C
    @@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC    		 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE
    5707
    4OD
    ZINC000263620537    		 4 C14 H9 Br F4 N2 O InChI=1S/C14H9BrF4N2O/c15
    -9-2-1-3-10(7-9)20-13(21-
    22)8-4-5-12(16)11(6-8)14(
    17,18)19/h1-7,22H,(H,20,2
    1);
    HYMULNGSTZFRLI-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)N=C(c2ccc(c(c2)C(F)(F)F)F)
    NO; c1cc(cc(c1)Br)/N=C(\c2ccc(c(c2)C(F)(
    F)F)F)/NO; FC(c1c(ccc(c1)/C(NO)=N\c2cc(B
    r)ccc2)F)(F)F; ONC(=Nc1cccc(Br)c1)c2ccc(
    F)c(c2)C(F)(F)F    		 N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
    5708
    4OE
    ZINC000000027354    		 4 C16 H9 F5 N2 InChI=1S/C16H9F5N2/c17-11
    -4-1-9(2-5-11)15-12(8-22-
    23-15)10-3-6-14(18)13(7-1
    0)16(19,20)21/h1-8H,(H,22
    ,23);
    MQERCRUBCCKCNG-UHFFFAOYSA-N    		 FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F;
    c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)
    F)F)F; Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3
    )C(F)(F)F    		 5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
    5709
    4OF    		 1 C27 H31 Cl F4 N6 O2 S InChI=1S/C27H31ClF4N6O2S/
    c1-26(2,3)41(39,40)37-23-
    14-18(6-8-21(23)28)34-24-
    20(27(30,31)32)15-33-25(3
    6-24)35-17-5-7-19(22(29)1
    3-17)16-9-11-38(4)12-10-1
    6/h5-8,13-16,37H,9-12H2,1
    -4H3,(H2,33,34,35,36);
    RIEIAXRFOGZDDW-UHFFFAOYSA-N    		 CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[
    S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F;
    CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O
    )(=O)C(C)(C)C)c3)c(cn2)C(F)(F)F)cc1F; CC
    (C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)
    Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F    		 N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
    5710
    4OG
    CHEMBL4078808
    ZINC000000403159    		 2 C11 H11 N O2 S InChI=1S/C11H11NO2S/c12-9
    (11(13)14)5-7-6-15-10-4-2
    -1-3-8(7)10/h1-4,6,9H,5,1
    2H2,(H,13,14)/t9-/m0/s1;
    GAUUPDQWKHTCAX-VIFPVBQESA-N    		 c1ccc2c(c1)c(cs2)CC(C(=O)O)N; N[CH](Cc1c
    sc2ccccc12)C(O)=O; c12scc(c1cccc2)CC(N)C
    (O)=O; N[C@@H](Cc1csc2ccccc12)C(O)=O; c1
    ccc2c(c1)c(cs2)C[C@@H](C(=O)O)N    		 3-(1-benzothiophen-3-yl)-L-alanine
    5711
    4OH
    CHEMBL1230314
    DB12235
    ZINC000005764481    		 2 C18 H24 O4 InChI=1S/C18H24O4/c1-18-7
    -6-12-11-5-3-10(19)8-9(11
    )2-4-13(12)14(18)15(20)16
    (21)17(18)22/h3,5,8,12-17
    ,19-22H,2,4,6-7H2,1H3/t12
    -,13-,14-,15-,16-,17+,18+
    /m1/s1;
    AJIPIJNNOJSSQC-NYLIRDPKSA-N    		 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@
    @H]1[C@@H](O)[C@@H](O)[C@@H]2O; C[C]12CC
    [CH]3[CH](CCc4cc(O)ccc34)[CH]1[CH](O)[CH
    ](O)[CH]2O; CC12CCC3c4ccc(cc4CCC3C1C(C(C
    2O)O)O)O; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@
    H]3[C@@H]1[C@H]([C@H]([C@@H]2O)O)O)O    		 (14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene-3,15,16,17-tetrol;
    Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol
    5712
    4OI    		 0 C12 H12 N4 O InChI=1S/C12H12N4O/c17-12
    (16-9-6-14-15-7-9)11-4-10
    (11)8-2-1-3-13-5-8/h1-3,5
    -7,10-11H,4H2,(H,14,15)(H
    ,16,17)/t10-,11+/m0/s1;
    ONPYJJLGIGTZEH-WDEREUQCSA-N    		 O=C(Nc1c[nH]nc1)[CH]2C[CH]2c3cccnc3; c1c
    c(cnc1)C2CC2C(=O)Nc3c[nH]nc3; c1cc(cnc1)
    [C@@H]2C[C@H]2C(=O)Nc3c[nH]nc3; O=C(Nc1c
    [nH]nc1)[C@@H]2C[C@H]2c3cccnc3    		 (1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide
    5713
    4OJ
    ZINC000039189548    		 5 C7 H9 O4 P InChI=1S/C7H9O4P/c1-6-4-2
    -3-5-7(6)11-12(8,9)10/h2-
    5H,1H3,(H2,8,9,10);
    HUJOGFUFUMBXPL-UHFFFAOYSA-N    		 O=P(O)(Oc1ccccc1C)O; Cc1ccccc1O[P](O)(O)
    =O; Cc1ccccc1OP(=O)(O)O    		 (2-methylphenyl) dihydrogen phosphate;
    o-cresyl-phosphate
    5714
    4OK
    CHEMBL3589164
    ZINC000113198251    		 2 C24 H19 Cl2 N3 O3 InChI=1S/C24H19Cl2N3O3/c2
    5-19-3-1-13(12-20(19)26)1
    5-10-17-16-9-14(24(31)29-
    5-7-32-8-6-29)2-4-21(16)2
    8-22(17)18(11-15)23(27)30
    /h1-4,9-12,28H,5-8H2,(H2,
    27,30);
    FYEWVKCORNQLFP-UHFFFAOYSA-N    		 NC(=O)c1cc(cc2c1[nH]c3ccc(cc23)C(=O)N4CC
    OCC4)c5ccc(Cl)c(Cl)c5; c1(ccc2c(c1)c4c(n
    2)c(C(=O)N)cc(c3cc(Cl)c(cc3)Cl)c4)C(N5CC
    OCC5)=O; c1cc(c(cc1c2cc3c4cc(ccc4[nH]c3c
    (c2)C(=O)N)C(=O)N5CCOCC5)Cl)Cl    		 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
    5715
    4OL
    CHEMBL264485
    ZINC000095607940    		 27 C34 H38 N8 O12 InChI=1S/C34H38N8O12/c43-
    27-13-3-9-23(39(27)51)31(
    47)35-17-7-21-37(33(49)25
    -11-5-15-29(45)41(25)53)1
    9-1-2-20-38(34(50)26-12-6
    -16-30(46)42(26)54)22-8-1
    8-36-32(48)24-10-4-14-28(
    44)40(24)52/h3-6,9-16,51-
    54H,1-2,7-8,17-22H2,(H,35
    ,47)(H,36,48);
    KUWKQASGHNTJAT-UHFFFAOYSA-N    		 C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=C
    C(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)
    O)CCCNC(=O)C4=CC=CC(N4O)=O; ON1C(=O)C=CC
    =C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O
    )N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(
    =O)N4O; C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCC
    N(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC
    (=O)N3O)C(=O)C4=CC=CC(=O)N4O)O    		 N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
    5716
    4ON    		 2 C18 H29 F O2 InChI=1S/C18H29FO2/c1-3-4
    -8-16(19)9-6-5-7-14(2)10-
    15-11-17(20)13-18(21)12-1
    5/h11-14,16,20-21H,3-10H2
    ,1-2H3/t14-,16+/m0/s1;
    OSAGUKIZXFZGQI-GOEBONIOSA-N    		 CCCC[CH](F)CCCC[CH](C)Cc1cc(O)cc(O)c1; C
    CCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)cc(O)c1;
    CCCCC(CCCCC(C)Cc1cc(cc(c1)O)O)F; CCCC[C
    @H](CCCC[C@H](C)Cc1cc(cc(c1)O)O)F    		 5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
    5717
    4OO
    ZINC000263620881    		 0 C9 H11 N4 O2 InChI=1S/C9H10N4O2/c10-8(
    9(14)15)5-6-1-3-7(4-2-6)1
    2-13-11/h1-4,8,11H,5,10H2
    /p+1/t8-/m0/s1;
    PELCQEFOHMFUSP-QMMMGPOBSA-O    		 c1cc(ccc1CC(C(=O)O)N)N=[N+]=N; c1cc(ccc1
    C[C@@H](C(=O)O)N)N=[N+]=N; N[CH](Cc1ccc(
    cc1)N=[N+]=N)C(O)=O; N[C@@H](Cc1ccc(cc1)
    N=[N+]=N)C(O)=O; N(=[N+]=N)\c1ccc(CC(C(O
    )=O)N)cc1    		 4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine
    5718
    4OP
    ZINC000004081019    		 2 C7 H14 N O3 InChI=1S/C7H13NO3/c1-8(2)
    4-5(9)3-6(8)7(10)11/h5-6,
    9H,3-4H2,1-2H3/p+1/t5-,6-
    /m1/s1;
    MUNWAHDYFVYIKH-PHDIDXHHSA-O    		 O=C(O)C1[N+](C)(C)CC(O)C1; C[N+]1(CC(CC1
    C(=O)O)O)C; C[N+]1(C)C[CH](O)C[CH]1C(O)=
    O; C[N+]1(C[C@@H](C[C@@H]1C(=O)O)O)C; C[
    N+]1(C)C[C@H](O)C[C@@H]1C(O)=O    		 (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium;
    CIS-4OH-D-PROLINE BETAINE
    5719
    4OQ
    CHEMBL3609330
    ZINC000263620801    		 4 C20 H22 Cl F N4 InChI=1S/C20H22ClFN4/c1-3
    -26-18-6-4-14(21)12-16(18
    )20(25-10-8-24(2)9-11-25)
    23-17-13-15(22)5-7-19(17)
    26/h4-7,12-13H,3,8-11H2,1
    -2H3;
    NQBRFDSRSGHBBK-UHFFFAOYSA-N    		 CCN1c2ccc(F)cc2N=C(N3CCN(C)CC3)c4cc(Cl)c
    cc14; C(C)N3c1ccc(cc1N=C(c2c3ccc(Cl)c2)N
    4CCN(C)CC4)F; CCN1c2ccc(cc2C(=Nc3c1ccc(c
    3)F)N4CCN(CC4)C)Cl    		 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine
    5720
    4OR
    CHEMBL3609371
    ZINC000263620793    		 4 C24 H29 Cl F N5 O InChI=1S/C24H29ClFN5O/c1-
    5-31-20-8-6-15(25)12-18(2
    0)22(28-19-13-16(26)7-9-2
    1(19)31)27-17-10-11-30(14
    -17)23(32)29-24(2,3)4/h6-
    9,12-13,17H,5,10-11,14H2,
    1-4H3,(H,27,28)(H,29,32)/
    t17-/m0/s1;
    NIVBGOGCJSMNMG-KRWDZBQOSA-N    		 CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N[C@H]4CCN
    (C4)C(=O)NC(C)(C)C)Cl; C(C)N3c1ccc(cc1N=
    C(c2c3ccc(c2)Cl)NC4CN(CC4)C(=O)NC(C)(C)C
    )F; CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)NC4CCN
    (C4)C(=O)NC(C)(C)C)Cl; CCN1c2ccc(F)cc2N=
    C(N[CH]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)cc
    c14; CCN1c2ccc(F)cc2N=C(N[C@H]3CCN(C3)C(
    =O)NC(C)(C)C)c4cc(Cl)ccc14    		 (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide
    5721
    4OS
    ZINC000002567234    		 0 C7 H8 O4 S InChI=1S/C7H8O4S/c1-11-6-
    2-4-7(5-3-6)12(8,9)10/h2-
    5H,1H3,(H,8,9,10);
    IWYVYUZADLIDEY-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)O; O=S(=O)(O)c1ccc(
    OC)cc1; COc1ccc(cc1)[S](O)(=O)=O    		 4-methoxybenzenesulfonic acid
    5722
    4OT
    CHEMBL2110363
    ZINC000065731313    		 1 C24 H21 F N4 O2 S InChI=1S/C24H21FN4O2S/c1-
    15-26-21(22(32-15)18-11-5
    -6-12-19(18)25)24(30)29-1
    3-7-10-17(29)14-20-27-28-
    23(31-20)16-8-3-2-4-9-16/
    h2-6,8-9,11-12,17H,7,10,1
    3-14H2,1H3/t17-/m0/s1;
    HYBZWVLPALMACV-KRWDZBQOSA-N    		 Cc1sc(c2ccccc2F)c(n1)C(=O)N3CCC[C@H]3Cc4
    oc(nn4)c5ccccc5; C(C1CCCN1C(c2c(sc(C)n2)
    c3c(cccc3)F)=O)c4oc(nn4)c5ccccc5; Cc1sc(
    c2ccccc2F)c(n1)C(=O)N3CCC[CH]3Cc4oc(nn4)
    c5ccccc5; Cc1nc(c(s1)c2ccccc2F)C(=O)N3CC
    C[C@H]3Cc4nnc(o4)c5ccccc5; Cc1nc(c(s1)c2
    ccccc2F)C(=O)N3CCCC3Cc4nnc(o4)c5ccccc5    		 [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone
    5723
    4OU
    ZINC000203782534    		 0 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-2-
    11(15)14-9-5-3-8(4-6-9)7-
    10(13)12(16)17/h2-6,10H,1
    ,7,13H2,(H,14,15)(H,16,17
    )/t10-/m0/s1;
    ZUAJCXDEDFXJER-JTQLQIEISA-N    		 C=CC(=O)Nc1ccc(cc1)CC(C(=O)O)N; C=CC(=O)
    Nc1ccc(cc1)C[C@@H](C(=O)O)N; c1(ccc(NC([
    C@H]=C)=O)cc1)CC(C(=O)O)N; N[CH](Cc1ccc(
    NC(=O)C=C)cc1)C(O)=O; N[C@@H](Cc1ccc(NC(
    =O)C=C)cc1)C(O)=O    		 4-(acryloylamino)-L-phenylalanine
    5724
    4OV
    ZINC000263620736    		 0 C19 H24 N4 O7 S InChI=1S/C19H24N4O7S/c1-9
    -8-31-16(23-13(9)18(27)28
    )14(19(29)30-7-11(20)17(2
    5)26)22-15(24)12(21)10-5-
    3-2-4-6-10/h2-6,11-12,14,
    16,23H,7-8,20-21H2,1H3,(H
    ,22,24)(H,25,26)(H,27,28)
    /t11-,12+,14-,16+/m0/s1;
    MDWSKJLKCDZDJQ-CQJJVWNLSA-N    		 CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)NC(=O)C
    (c2ccccc2)N)C(=O)O; CC1=C(N[C@H](SC1)[C@
    @H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)[C@@H](
    c2ccccc2)N)C(=O)O; CC1=C(N[CH](SC1)[CH](
    NC(=O)[CH](N)c2ccccc2)C(=O)OC[CH](N)C(O)
    =O)C(O)=O; C(O)(=O)C1=C(C)CSC(N1)C(C(=O)
    OCC(C(O)=O)N)NC(C(N)c2ccccc2)=O; CC1=C(N
    [C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C
    (=O)OC[C@H](N)C(O)=O)C(O)=O    		 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    5725
    4OW    		 1 C27 H34 Cl F N6 O2 S InChI=1S/C27H34ClFN6O2S/c
    1-17-16-30-26(32-19-6-8-2
    1(23(29)14-19)18-10-12-35
    (5)13-11-18)33-25(17)31-2
    0-7-9-22(28)24(15-20)34-3
    8(36,37)27(2,3)4/h6-9,14-
    16,18,34H,10-13H2,1-5H3,(
    H2,30,31,32,33);
    FPGNUYNSOYSDAN-UHFFFAOYSA-N    		 CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O
    )(=O)C(C)(C)C)c3)c(C)cn2)cc1F; CN1CCC(CC
    1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(
    =O)C(C)(C)C)c4)n3)cc2F; Cc1cnc(nc1Nc2ccc
    (c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)
    F)C4CCN(CC4)C    		 N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
    5726
    4OX
    DB02260
    ZINC000003074811    		 3 C10 H16 O5 InChI=1S/C10H16O5/c11-8(6
    -7-10(14)15)4-2-1-3-5-9(1
    2)13/h1-7H2,(H,12,13)(H,1
    4,15);
    XTQIBFVBYWIHIP-UHFFFAOYSA-N    		 O=C(O)CCC(=O)CCCCCC(=O)O; OC(=O)CCCCCC(=
    O)CCC(O)=O; C(CCC(=O)CCC(=O)O)CCC(=O)O    		 4-OXODECANEDIOIC ACID;
    4-OXOSEBACIC ACID
    5727
    4OY    		 2 C22 H19 N O3 S InChI=1S/C22H19NO3S/c24-2
    0(15-7-2-1-3-8-15)23-21-1
    9(22(25)26)18(13-27-21)17
    -11-10-14-6-4-5-9-16(14)1
    2-17/h1-9,13,17H,10-12H2,
    (H,23,24)(H,25,26)/t17-/m
    0/s1;
    ITAWNUSVGMPVHR-KRWDZBQOSA-N    		 c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@H]3CCc4cccc
    c4C3)C(=O)O; OC(=O)c1c(NC(=O)c2ccccc2)sc
    c1[C@H]3CCc4ccccc4C3; OC(=O)c1c(NC(=O)c2
    ccccc2)scc1[CH]3CCc4ccccc4C3; c1ccc(cc1)
    C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O    		 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
    5728
    4OZ
    ZINC000263621039    		 3 C12 H13 N O7 InChI=1S/C12H13NO7/c1-19-
    12(18)8(5-20-6-14)13-11(1
    7)7-3-2-4-9(15)10(7)16/h2
    -4,6,8,15-16H,5H2,1H3,(H,
    13,17)/t8-/m0/s1;
    SHACLOMOOCNGDP-QMMMGPOBSA-N    		 COC(=O)[CH](COC=O)NC(=O)c1cccc(O)c1O; CO
    C(=O)[C@H](COC=O)NC(=O)c1cccc(c1O)O; COC
    (=O)[C@H](COC=O)NC(=O)c1cccc(O)c1O; COC(
    C(COC=O)NC(c1c(c(ccc1)O)O)=O)=O; COC(=O)
    C(COC=O)NC(=O)c1cccc(c1O)O    		 methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
    5729
    4P0
    CHEMBL2332144
    ZINC000004098885    		 18 C10 H15 N O InChI=1S/C10H15NO/c1-7(12
    )9-4-2-3-8-5-6-10(9)11-8/
    h4,8,10-11H,2-3,5-6H2,1H3
    /t8-,10-/m1/s1;
    SGNXVBOIDPPRJJ-PSASIEDQSA-N    		 CC(=O)C1=CCC[C@@H]2CC[C@H]1N2; C(C)(C=1C
    2CCC(CCC=1)N2)=O; CC(=O)C1=CCCC2CCC1N2;
    CC(=O)C1=CCC[CH]2CC[CH]1N2    		 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
    5730
    4P1
    CHEMBL3596600
    ZINC000141940296    		 1 C24 H19 Cl2 F N2 O2 InChI=1S/C24H19Cl2FN2O2/c
    1-28-23(30)16-7-9-18(25)1
    7(13-16)14-8-10-21-15(12-
    14)4-3-11-29(21)24(31)22-
    19(26)5-2-6-20(22)27/h2,5
    -10,12-13H,3-4,11H2,1H3,(
    H,28,30);
    NWECRSKQCPBSPW-UHFFFAOYSA-N    		 C(=O)(c1c(cccc1Cl)F)N2c3c(CCC2)cc(cc3)c4
    cc(ccc4Cl)C(=O)NC; CNC(=O)c1ccc(c(c1)c2c
    cc3c(c2)CCCN3C(=O)c4c(cccc4Cl)F)Cl; CNC(
    =O)c1ccc(Cl)c(c1)c2ccc3N(CCCc3c2)C(=O)c4
    c(F)cccc4Cl    		 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide
    5731
    4P2
    CHEMBL3947581    		 1 C41 H53 N5 O8 S InChI=1S/C41H53N5O8S/c1-2
    -28-23-41(28,39(49)45-55(
    51,52)30-19-20-30)44-37(4
    7)33-22-29-24-46(33)38(48
    )36(26-12-6-7-13-26)43-40
    (50)54-34-18-10-15-25(34)
    11-4-3-5-17-32-35(53-29)2
    1-27-14-8-9-16-31(27)42-3
    2/h2,8-9,14,16,21,25-26,2
    8-30,33-34,36H,1,3-7,10-1
    3,15,17-20,22-24H2,(H,43,
    50)(H,44,47)(H,45,49)/t25
    -,28-,29-,33+,34-,36+,41-
    /m1/s1;
    WCDQARZRKZMRHJ-BOPIDSSTSA-N    		 C=CC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC
    4CN3C(=O)C(NC(=O)OC5CCCC5CCCCCc6c(cc7ccc
    cc7n6)O4)C8CCCC8; C=C[C@@H]1C[C@@]1(C(=O
    )NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@@H]4CN
    3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5CCCC
    Cc6c(cc7ccccc7n6)O4)C8CCCC8; C=C[C@@H]1C
    [C@]1(NC(=O)[C@@H]2C[C@@H]3C[N@@]2C(=O)[
    C@@H](NC(=O)O[C@@H]4CCC[C@H]4CCCCCc5nc6c
    cccc6cc5O3)C7CCCC7)C(=O)N[S](=O)(=O)C8CC
    8; C=C[CH]1C[C]1(NC(=O)[CH]2C[CH]3C[N]2C
    (=O)[CH](NC(=O)O[CH]4CCC[CH]4CCCCCc5nc6c
    cccc6cc5O3)C7CCCC7)C(=O)N[S](=O)(=O)C8CC
    8; O=S(=O)(NC(=O)C7(NC(=O)C1N2C(=O)C(NC(
    =O)OC5CCCC5CCCCCc3nc4c(cc3OC(C1)C2)cccc4
    )C6CCCC6)CC7/C=C)C8CC8    		 (3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
    5732
    4P3
    CHEMBL3596631
    ZINC000211220630    		 4 C23 H16 Cl2 F4 N2 O3 InChI=1S/C23H16Cl2F4N2O3/
    c1-31(22(33)20-16(25)3-2-
    4-17(20)26)18-8-6-12(10-1
    9(18)34-11-23(27,28)29)14
    -9-13(21(30)32)5-7-15(14)
    24/h2-10H,11H2,1H3,(H2,30
    ,32);
    NVMQCZDBIJGVBJ-UHFFFAOYSA-N    		 O=C(c1ccc(Cl)c(c1)c2ccc(c(c2)OCC(F)(F)F)
    N(C(c3c(cccc3F)Cl)=O)C)N; CN(C(=O)c1c(F)
    cccc1Cl)c2ccc(cc2OCC(F)(F)F)c3cc(ccc3Cl)
    C(N)=O; CN(c1ccc(cc1OCC(F)(F)F)c2cc(ccc2
    Cl)C(=O)N)C(=O)c3c(cccc3Cl)F    		 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide
    5733
    4P4
    CHEMBL3623138
    ZINC000144770252    		 1 C22 H20 F N5 O2 InChI=1S/C22H20FN5O2/c23-
    14-3-1-2-13(8-14)18-7-6-1
    6-17(9-25-20(24)19(16)27-
    18)21(29)26-15-10-28(11-1
    5)22(30)12-4-5-12/h1-3,6-
    9,12,15H,4-5,10-11H2,(H2,
    24,25)(H,26,29);
    FYXCIBJXJYBWPX-UHFFFAOYSA-N    		 Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc
    14)c5cccc(F)c5; c1c(F)cccc1c5nc2c(c(cnc2
    N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5; c1cc(cc(
    c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(
    =O)C5CC5    		 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide;
    GNE-495
    5734
    4P5
    CHEMBL492591
    ZINC000004234975    		 4 C7 H5 N O3 InChI=1S/C7H5NO3/c9-7(10)
    5-3-6-4(8-5)1-2-11-6/h1-3
    ,8H,(H,9,10);
    MMAIBGHDBYQYDI-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2ccoc2c1; O=C(O)c2cc1occc1n
    2; c1coc2c1[nH]c(c2)C(=O)O    		 4H-furo[3,2-b]pyrrole-5-carboxylic acid
    5735
    4P6
    ZINC000034646060    		 17 C15 H14 N2 S InChI=1S/C15H14N2S/c1-5-1
    3(11-16-7-1)15-12(4-2-8-1
    7-15)10-14-6-3-9-18-14/h1
    ,3,5-7,9-11H,2,4,8H2/b12-
    10+;
    MYYXDAYQWWIEQW-ZRDIBKRKSA-N    		 c1cc(cnc1)C\2=NCCC/C2=C\c3cccs3; C1CN=C(
    C(C1)=Cc2sccc2)c3cccnc3; C1CN=C(\C(C1)=C
    \c2sccc2)c3cccnc3; c1cncc(c1)C=2/C(CCCN=
    2)=C/c3cccs3; c1cc(cnc1)C2=NCCCC2=Cc3ccc
    s3    		 (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine;
    2-thiophenylmethylene anabaseine
    5736
    4P7
    CHEMBL507147
    ZINC000040977641    		 11 C15 H15 N3 InChI=1S/C15H15N3/c1-4-14
    (11-16-6-1)15-13(3-2-7-18
    -15)9-12-5-8-17-10-12/h1,
    4-6,8-11,17H,2-3,7H2/b13-
    9+;
    LCDAAPCYCXHGRV-UKTHLTGXSA-N    		 C1CN=C(C(C1)=Cc2c[nH]cc2)c3cccnc3; c1cc(
    cnc1)C=3\C(=C\c2ccnc2)CCCN=3; c1cc(cnc1)
    C2=NCCCC2=Cc3cc[nH]c3; c1cc(cnc1)C\2=NCC
    C/C2=C\c3cc[nH]c3; C1CN=C(\C(C1)=C\c2c[n
    H]cc2)c3cccnc3    		 (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine;
    3-pyrrolylmethylene anabaseine
    5737
    4P8
    CHEMBL2424783
    ZINC000049946777    		 3 C14 H10 Cl N O4 InChI=1S/C14H10ClNO4/c15-
    12-4-2-1-3-10(12)5-9-6-11
    (8-17)14(18)13(7-9)16(19)
    20/h1-4,6-8,18H,5H2;
    WWNPAYUIEZTOAI-UHFFFAOYSA-N    		 O=Cc1c(O)c([N+](=O)[O-])cc(c1)Cc2c(Cl)cc
    cc2; c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-
    ])O)C=O)Cl; Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[
    N+]([O-])=O    		 5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde
    5738
    4P9
    CHEMBL3600948
    ZINC000005783922    		 3 C13 H11 Cl N2 O3 InChI=1S/C13H11ClN2O3/c14
    -9-2-4-10(5-3-9)16-15-7-8
    -1-6-11(17)13(19)12(8)18/
    h1-7,16-19H/b15-7+;
    RTAUGTZBLILHLD-VIZOYTHASA-N    		 c1cc(ccc1NN=Cc2ccc(c(c2O)O)O)Cl; Oc1ccc(
    \C=N\Nc2ccc(Cl)cc2)c(O)c1O; c1cc(ccc1N/N
    =C/c2ccc(c(c2O)O)O)Cl; Oc1ccc(C=NNc2ccc(
    Cl)cc2)c(O)c1O; c1cc(Cl)ccc1NN=[C@H]c2c(
    c(c(cc2)O)O)O    		 4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol
    5739
    4PA
    CHEMBL44857
    DB01670
    ZINC000001697403    		 2 C5 H10 O2 InChI=1S/C5H10O2/c1-3-4-7
    -5(2)6/h3-4H2,1-2H3;
    YKYONYBAUNKHLG-UHFFFAOYSA-N    		 CCCOC(=O)C; CCCOC(C)=O; O=C(OCCC)C PROPYL ACETATE
    5740
    4PB    		 1 C4 H8 N O5 P InChI=1S/C4H10NO5P/c6-4(5
    -7)2-1-3-11(8,9)10/h7H,1-
    3H2,(H,5,6)(H2,8,9,10)/p-
    2;
    AKXSFRVADDCWTF-UHFFFAOYSA-L    		 ONC(=O)CCC[P]([O-])([O-])=O; [O-]P([O-])
    (=O)CCCC(=O)NO; C(CC(=O)NO)CP(=O)([O-])[
    O-]    		 N-HYDROXY-4-PHOSPHONO-BUTANAMIDE
    5741
    4PC
    ZINC000058632135    		 0 C12 H16 N3 O7 P InChI=1S/C12H16N3O7P/c1-6
    -2-7-4-15(12(17)14-11(7)1
    3-6)10-3-8(16)9(22-10)5-2
    1-23(18,19)20/h2,4,8-10,1
    6H,3,5H2,1H3,(H,13,14,17)
    (H2,18,19,20)/t8-,9+,10+/
    m0/s1;
    VOKZMFPBFFRNPZ-IVZWLZJFSA-N    		 CC1=CC2=CN(C(=O)N=C2N1)[C@H]3C[C@@H]([C@
    H](O3)COP(=O)(O)O)O; CC1=CC2=CN([CH]3C[C
    H](O)[CH](CO[P](O)(O)=O)O3)C(=O)N=C2N1;
    CC1=CC2=CN(C(=O)N=C2N1)C3CC(C(O3)COP(=O)
    (O)O)O; CC1=CC2=CN([C@H]3C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O3)C(=O)N=C2N1; O=C1N=C3C
    (=CN1C2OC(C(O)C2)COP(=O)(O)O)C=C(N3)C    		 3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
    5742
    4PD
    ZINC000058632135    		 0 C12 H16 N3 O7 P InChI=1S/C12H16N3O7P/c1-6
    -2-7-4-15(12(17)14-11(7)1
    3-6)10-3-8(16)9(22-10)5-2
    1-23(18,19)20/h2,4,8-10,1
    6H,3,5H2,1H3,(H,13,14,17)
    (H2,18,19,20)/t8-,9+,10+/
    m0/s1;
    VOKZMFPBFFRNPZ-IVZWLZJFSA-N    		 CC1=CC2=CN(C(=O)NC2=N1)[C@H]3C[C@@H]([C@
    H](O3)COP(=O)(O)O)O; CC1=CC2=CN([CH]3C[C
    H](O)[CH](CO[P](O)(O)=O)O3)C(=O)NC2=N1;
    O=C2NC1=NC(=CC1=CN2C3OC(C(O)C3)COP(=O)(O
    )O)C; CC1=CC2=CN([C@H]3C[C@H](O)[C@@H](C
    O[P](O)(O)=O)O3)C(=O)NC2=N1; CC1=CC2=CN(
    C(=O)NC2=N1)C3CC(C(O3)COP(=O)(O)O)O    		 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
    5743
    4PE
    ZINC000058632135    		 0 C12 H16 N3 O7 P InChI=1S/C12H16N3O7P/c1-6
    -2-7-4-15(12(17)14-11(7)1
    3-6)10-3-8(16)9(22-10)5-2
    1-23(18,19)20/h2,4,8-10,1
    6H,3,5H2,1H3,(H,13,14,17)
    (H2,18,19,20)/t8-,9+,10+/
    m0/s1;
    VOKZMFPBFFRNPZ-IVZWLZJFSA-N    		 Cc1cc-2cn(c(nc2n1)O)[C@H]3C[C@@H]([C@H](
    O3)COP(=O)(O)O)O; Cc1cc2cn([C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O3)c(O)nc2n1; O=P
    (O)(O)OCC3OC(N2C(=NC1=NC(=CC1=C2)C)O)CC3
    O; Cc1cc2cn([CH]3C[CH](O)[CH](CO[P](O)(O
    )=O)O3)c(O)nc2n1; Cc1cc-2cn(c(nc2n1)O)C3
    CC(C(O3)COP(=O)(O)O)O    		 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL
    5744
    4PF
    ZINC000143891001    		 1 C9 H21 N O3 InChI=1S/C9H21NO3/c1-8(10
    )6-12-7-9(2)13-5-4-11-3/h
    8-9H,4-7,10H2,1-3H3/t8-,9
    -/m1/s1;
    QZWPAMVDKNPIHV-RKDXNWHRSA-N    		 COCCO[CH](C)COC[CH](C)N; CC(COCC(C)OCCOC
    )N; COCCO[C@H](C)COC[C@@H](C)N; C[C@H](C
    OC[C@@H](C)OCCOC)N; COCCOC(C)COCC(C)N    		 (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
    5745
    4PG
    DB07122
    ZINC000016052491    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c16-15
    (17)18-13-8-6-11(7-9-13)1
    0-14(19)12-4-2-1-3-5-12/h
    1-9H,10H2,(H4,16,17,18);
    MERNPSIIBFTCAI-UHFFFAOYSA-N    		 O=C(c1ccccc1)Cc2ccc(NC(=[N@H])N)cc2; NC(
    =N)Nc1ccc(CC(=O)c2ccccc2)cc1; [H]N=C(N)N
    c1ccc(cc1)CC(=O)c2ccccc2; [H]/N=C(/N)\Nc
    1ccc(cc1)CC(=O)c2ccccc2    		 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
    5746
    4PH
    CHEMBL1230319
    ZINC000001570979    		 0 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7-2
    -4-8(5-3-7)6-9(11)10(12)1
    3/h2-5,9H,6,11H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    DQLHSFUMICQIMB-VIFPVBQESA-N    		 Cc1ccc(C[CH](N)C(O)=O)cc1; Cc1ccc(cc1)C[
    C@@H](C(=O)O)N; Cc1ccc(cc1)CC(C(=O)O)N;
    Cc1ccc(C[C@H](N)C(O)=O)cc1; O=C(O)C(N)Cc
    1ccc(cc1)C    		 4-methyl-L-phenylalanine
    5747
    4PI
    CHEMBL240530
    DB07123
    ZINC000001295794    		 2 C20 H23 N O InChI=1S/C20H23NO/c1-16-7
    -9-19(10-8-16)20(22)21-13
    -11-18(12-14-21)15-17-5-3
    -2-4-6-17/h2-10,18H,11-15
    H2,1H3;
    DVOLWKZEIDCCES-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3; O=C
    (c1ccc(cc1)C)N3CCC(Cc2ccccc2)CC3    		 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE;
    (4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE
    5748
    4PJ    		 1 C36 H57 F O4 InChI=1S/C36H57FO4/c1-5-7
    -15-30(16-11-9-13-26(3)19
    -28-21-32(38)25-33(39)22-
    28)36-34(40)23-29(24-35(3
    6)41)20-27(4)14-10-12-18-
    31(37)17-8-6-2/h21-27,30-
    31,38-41H,5-20H2,1-4H3/t2
    6-,27-,30-,31+/m0/s1;
    FWCAPQCVEMEGNC-QQPIMWAISA-N    		 CCCCC(CCCCC(C)Cc1cc(cc(c1)O)O)c2c(cc(cc2
    O)CC(C)CCCCC(CCCC)F)O; CCCC[C@@H](F)CCCC
    [C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](
    C)Cc2cc(O)cc(O)c2)c(O)c1; CCCC[CH](F)CCC
    C[CH](C)Cc1cc(O)c([CH](CCCC)CCCC[CH](C)C
    c2cc(O)cc(O)c2)c(O)c1; CCCC[C@@H](CCCC[C
    @H](C)Cc1cc(cc(c1)O)O)c2c(cc(cc2O)C[C@@H
    ](C)CCCC[C@@H](CCCC)F)O    		 2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
    5749
    4PK
    CHEMBL3782104
    ZINC000214011855    		 2 C34 H51 N7 O7 InChI=1S/C34H51N7O7/c1-22
    (2)19-27(28(42)20-29(43)3
    7-17-15-24-11-7-5-8-12-24
    )38-32(45)30(23(3)4)40-31
    (44)26(16-18-48-41-33(35)
    36)39-34(46)47-21-25-13-9
    -6-10-14-25/h5-14,22-23,2
    6-28,30,42H,15-21H2,1-4H3
    ,(H,37,43)(H,38,45)(H,39,
    46)(H,40,44)(H4,35,36,41)
    /t26-,27-,28-,30-/m0/s1;
    VAHRPHLZONNTFF-NUISNXNRSA-N    		 CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C(
    C)C)NC(=O)C(CCONC(=N)N)NC(=O)OCc2ccccc2;
    c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC
    (=O)NCCc1ccccc1)CC(C)C)=O)CCON\C(=N)N)cc
    cc2; CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CC
    ONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[CH](O)C
    C(=O)NCCc2ccccc2; [H]/N=C(/N)\NOCC[C@@H]
    (C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)
    [C@H](CC(=O)NCCc1ccccc1)O)NC(=O)OCc2cccc
    c2; CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]
    (CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H
    ](O)CC(=O)NCCc2ccccc2    		 N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
    5750
    4PL
    ZINC000000895443    		 4 C8 H7 N O3 InChI=1S/C8H7NO3/c1-4-7(1
    0)6-5(2-9-4)3-12-8(6)11/h
    2,10H,3H2,1H3;
    HHPDVQLBYQFYFA-UHFFFAOYSA-N    		 Cc1ncc2COC(=O)c2c1O; Cc1c(c2c(cn1)COC2=O
    )O; O=C1OCc2c1c(O)c(nc2)C    		 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one;
    4-Pyridoxolactone
    5751
    4PN
    CHEMBL174391
    DB03056
    ZINC000000388302    		 2 C10 H20 N2 InChI=1S/C10H20N2/c1-2-8-
    12(9-3-1)10-4-6-11-7-5-10
    /h10-11H,1-9H2;
    QDVBKXJMLILLLB-UHFFFAOYSA-N    		 N2CCC(N1CCCCC1)CC2; C1CCN(CC1)C2CCNCC2 4-PIPERIDINO-PIPERIDINE
    5752
    4PO
    ZINC000000403577    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-10
    (2,3)12(14)8-9-4-6-11(13)
    7-5-9/h4-8H,1-3H3/b12-8-;
    RNRMWTCECDHNQU-WQLSENKSSA-N    		 CC(C)(C)/[N+](=C/c1cc[n+](cc1)[O-])/[O-]
    ; CC(C)(C)[N+](=Cc1cc[n+](cc1)[O-])[O-];
    CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1;
    CC(C)(C)[N+](/[O-])=C/c1cc[n+]([O-])cc1    		 alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone;
    4-POBN
    5753
    4PP
    CHEMBL105532
    ZINC000003815585    		 3 C23 H24 N4 O2 InChI=1S/C23H24N4O2/c24-2
    2(25)19-7-2-5-17(15-19)16
    -4-1-6-18(14-16)21(23(28)
    29)8-3-11-27-20-9-12-26-1
    3-10-20/h1-2,4-7,9-10,12-
    15,21H,3,8,11H2,(H3,24,25
    )(H,26,27)(H,28,29)/t21-/
    m0/s1;
    FJEAIYBDDQAFGU-NRFANRHFSA-N    		 NC(=N)c1cccc(c1)c2cccc(c2)[C@H](CCCNc3cc
    ncc3)C(O)=O; O=C(O)C(c2cccc(c1cc(C(=[N@H
    ])N)ccc1)c2)CCCNc3ccncc3; c1cc(cc(c1)[C@
    H](CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N;
    c1cc(cc(c1)C(CCCNc2ccncc2)C(=O)O)c3cccc
    (c3)C(=N)N; NC(=N)c1cccc(c1)c2cccc(c2)[C
    H](CCCNc3ccncc3)C(O)=O    		 (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
    5754
    4PQ
    CHEMBL350221
    DB02959
    ZINC000000895330    		 0 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-9
    (11(15)16)3-6-5-13-10-2-1
    -7(14)4-8(6)10/h1-2,4-5,9
    ,13-14H,3,12H2,(H,15,16)/
    t9-/m0/s1;
    LDCYZAJDBXYCGN-VIFPVBQESA-N    		 N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O; NC(C(
    =O)O)Cc1cnc2ccc(cc12)O; N[C@@H](Cc1c[nH]
    c2ccc(O)cc12)C(O)=O; c1cc2c(cc1O)c(c[nH]
    2)C[C@@H](C(=O)O)N; c1cc2c(cc1O)c(c[nH]2
    )CC(C(=O)O)N    		 5-hydroxy-L-tryptophan;
    Oxitriptan
    5755
    4PR
    ZINC000016051813    		 1 C28 H41 N5 O6 InChI=1S/C28H41N5O6/c1-7-
    8-14-21(24(34)25(35)29-17
    (2)20-12-10-9-11-13-20)30
    -27(37)38-22-15-33(16-28(
    22,5)6)26(36)31-23-18(3)3
    2-39-19(23)4/h9-13,17,21-
    22,24,34H,7-8,14-16H2,1-6
    H3,(H,29,35)(H,30,37)(H,3
    1,36)/t17-,21+,22-,24+/m1
    /s1;
    VVZICJQTDYOKIN-TYVKFHQSSA-N    		 CCCCC(C(C(=O)NC(C)c1ccccc1)O)NC(=O)OC2CN
    (CC2(C)C)C(=O)Nc3c(noc3C)C; CCCC[CH](NC(
    =O)O[CH]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[C
    H](O)C(=O)N[CH](C)c3ccccc3; CCCC[C@@H]([
    C@@H](C(=O)N[C@H](C)c1ccccc1)O)NC(=O)O[C
    @@H]2CN(CC2(C)C)C(=O)Nc3c(noc3C)C; CCCC[
    C@H](NC(=O)O[C@@H]1CN(CC1(C)C)C(=O)Nc2c(
    C)onc2C)[C@H](O)C(=O)N[C@H](C)c3ccccc3;
    O=C(Nc1c(onc1C)C)N3CC(C)(C)C(OC(=O)NC(C(
    O)C(=O)NC(c2ccccc2)C)CCCC)C3    		 (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
    5756
    4PS
    ZINC000031977028    		 5 C11 H24 N2 O10 P2 S InChI=1S/C11H24N2O10P2S/c
    1-11(2,7-22-25(20,21)23-2
    4(17,18)19)9(15)10(16)13-
    4-3-8(14)12-5-6-26/h9,15,
    26H,3-7H2,1-2H3,(H,12,14)
    (H,13,16)(H,20,21)(H2,17,
    18,19)/t9-/m0/s1;
    UQURMDBHCKDEJS-VIFPVBQESA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=
    O)NCCS)O; CC(C)(CO[P](O)(=O)O[P](O)(O)=O
    )[CH](O)C(=O)NCCC(=O)NCCS; CC(C)(CO[P](O
    )(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)
    NCCS; O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O
    )(O)OP(=O)(O)O; CC(C)(CO[P@](=O)(O)OP(=O
    )(O)O)[C@H](C(=O)NCCC(=O)NCCS)O    		 4'-diphospho pantetheine;
    N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
    5757
    4PT    		 9 C17 H36 O22 P4 InChI=1S/C17H36O22P4/c1-3
    -5-10(18)33-7-9(35-11(19)
    6-4-2)8-34-43(31,32)39-14
    -12(20)15(36-40(22,23)24)
    17(38-42(28,29)30)16(13(1
    4)21)37-41(25,26)27/h9,11
    -17,19-21H,3-8H2,1-2H3,(H
    ,31,32)(H2,22,23,24)(H2,2
    5,26,27)(H2,28,29,30)/t9-
    ,11?,12+,13+,14-,15+,16-,
    17-/m1/s1;
    JPQZDANYJXWKKH-UASGXTILSA-N    		 CCCC(O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH
    ]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O; O=P(OC1C(
    OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)C
    OC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O; CCCC(O)
    OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)O
    P(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O; CCC[C
    @@H](O)O[C@H](COC(=O)CCC)CO[P@@](=O)(O)O
    C1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(
    O)O)OP(=O)(O)O)OP(=O)(O)O)O; CCCC(O)O[C@
    H](COC(=O)CCC)CO[P@](O)(=O)O[C@@H]1[C@H]
    (O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=
    O)[C@H](O[P](O)(O)=O)[C@H]1O    		 (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE;
    DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
    5758
    4PU    		 0 Pu InChI=1S/Pu/q+4;
    IYQHAABWBDVIEE-UHFFFAOYSA-N    		 [Pu+4] PLUTONIUM ION
    5759
    4PV
    CHEMBL3609328
    ZINC000263620920    		 1 C18 H18 F2 N4 InChI=1S/C18H18F2N4/c1-23
    -6-8-24(9-7-23)18-14-10-1
    2(19)2-4-15(14)21-16-5-3-
    13(20)11-17(16)22-18/h2-5
    ,10-11,21H,6-9H2,1H3;
    PYSIAKZWZJNMNM-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cc(cc4)F)F;
    CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4ccc(F)cc24
    ; C1CN(CCN1C)C=4c2c(ccc(F)c2)Nc3ccc(F)cc
    3N=4    		 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
    5760
    4PW
    CHEMBL3138649
    ZINC000003881595    		 6 C6 H10 O5 InChI=1S/C6H10O5/c7-3-2-1
    -10-6(11-2)5(9)4(3)8/h2-9
    H,1H2/t2-,3-,4+,5-,6-/m1/
    s1;
    TWNIBLMWSKIRAT-VFUOTHLCSA-N    		 O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1O
    ; C1C2C(C(C(C(O1)O2)O)O)O; C1[C@@H]2[C@H
    ]([C@@H]([C@H]([C@H](O1)O2)O)O)O; OC1C(C
    2OC(C1O)OC2)O; O[CH]1[CH](O)[CH]2CO[CH](
    O2)[CH]1O    		 Levoglucosan;
    (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
    5761
    4PX
    ZINC000263621355    		 4 C19 H18 N4 O3 InChI=1S/C19H18N4O3/c1-19
    (2,11-24)23-15-14(21-18(2
    3)26)13-9-6-10-20-16(13)2
    2(17(15)25)12-7-4-3-5-8-1
    2/h3-10,24H,11H2,1-2H3,(H
    ,21,26);
    ZQRNBXXBVMUYDO-UHFFFAOYSA-N    		 CC(C)(CO)N1C2=C(c3cccnc3N(C2=O)c4ccccc4)
    NC1=O; CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3cc
    ccc3)c4ncccc24; n3c2N(c1ccccc1)C(=O)C=4N
    (C(CO)(C)C)C(=O)NC=4c2ccc3    		 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
    5762
    4PY
    DB07124
    ZINC000038612245    		 1 C22 H20 N6 O InChI=1S/C22H20N6O/c23-17
    (5-14-9-25-20-4-2-1-3-19(
    14)20)13-29-18-6-15(8-24-
    11-18)21-7-16-10-27-28-22
    (16)12-26-21/h1,3-4,6-11,
    17H,2,5,12-13,23H2/t17-/m
    0/s1;
    CCIACUJJBPSOHE-KRWDZBQOSA-N    		 N[CH](COc1cncc(c1)C2=NCC3=NN=CC3=C2)CC4=
    C5C=CCC=C5N=C4; N2=C(C=C1C=NN=C1C2)c5cc(
    OCC(N)CC3=C4C=CCC=C4N=C3)cnc5; N[C@H](CO
    c1cncc(c1)C2=NCC3=NN=CC3=C2)CC4=C5C=CCC=
    C5N=C4; c1c(cncc1OCC(CC2=C3C=CCC=C3N=C2)
    N)C4=NCC5=NN=CC5=C4; c1c(cncc1OC[C@H](CC
    2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4    		 (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
    5763
    4PZ
    CHEMBL1308
    DB01213
    ZINC000000897288    		 2 C4 H6 N2 InChI=1S/C4H6N2/c1-4-2-5-
    6-3-4/h2-3H,1H3,(H,5,6);
    RIKMMFOAQPJVMX-UHFFFAOYSA-N    		 Cc1c[nH]nc1; n1cc(cn1)C 4-methyl-1H-pyrazole
    5764
    4Q0
    CHEMBL3627841
    ZINC000113770149    		 1 C28 H25 N3 O5 InChI=1S/C28H25N3O5/c1-17
    (2)36-23-10-6-8-21-25(23)
    28(34)30(26(21)32)16-15-2
    4-29-22-9-5-4-7-20(22)27(
    33)31(24)18-11-13-19(35-3
    )14-12-18/h4-14,17H,15-16
    H2,1-3H3;
    UUAAHYNWZKQZBM-UHFFFAOYSA-N    		 CC(C)Oc1cccc2c1C(=O)N(C2=O)CCC3=Nc4ccccc
    4C(=O)N3c5ccc(cc5)OC; c1c5c(ccc1)C(=O)N(
    c2ccc(cc2)OC)C(CCN4C(=O)c3cccc(c3C4=O)OC
    (C)C)=N5; COc1ccc(cc1)N2C(=Nc3ccccc3C2=O
    )CCN4C(=O)c5cccc(OC(C)C)c5C4=O    		 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione
    5765
    4Q1
    CHEMBL3885413
    ZINC000015219777    		 2 C27 H33 N3 O5 InChI=1S/C27H33N3O5/c1-15
    (2)10-12-28-20-14-17(35-5
    )8-9-18(20)22-23(28)21(13
    -16(3)4)30-25(32)19-7-6-1
    1-29(19)26(33)27(30,34)24
    (22)31/h8-10,13-14,19,21,
    24,31,34H,6-7,11-12H2,1-5
    H3/t19-,21-,24-,27+/m0/s1;
    WEIYXEFMCIRZHC-MWGWWEMPSA-N    		 COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)
    N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O
    )c23; COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C
    (C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)[CH](O
    )c23; COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCC
    C3C(N4C5\C=C(/C)C)=O)O)O)C\C=C(\C)C; CC(
    =CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C
    4(C3O)O)C=C(C)C)OC)C; CC(=CCn1c2cc(ccc2c
    3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4
    ([C@H]3O)O)C=C(C)C)OC)C    		 fumitremorgen B;
    (5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
    5766
    4Q2
    CHEMBL3609525
    ZINC000068248843    		 1 C20 H26 N6 O2 S InChI=1S/C20H26N6O2S/c1-1
    0-7-8-26(14(10)16(21)27)1
    9(28)25-18-23-12-6-5-11-9
    -22-17(20(2,3)4)24-13(11)
    15(12)29-18/h9-10,14H,5-8
    H2,1-4H3,(H2,21,27)(H,23,
    25,28)/t10-,14+/m1/s1;
    NUGMMEMSYIUTGA-YGRLFVJLSA-N    		 C2Cc1nc(sc1c3c2cnc(n3)C(C)(C)C)NC(N4C(C(
    C)CC4)C(N)=O)=O; CC1CCN(C1C(=O)N)C(=O)Nc
    2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3; C[C@@
    H]1CCN([C@@H]1C(N)=O)C(=O)Nc2sc3c(CCc4cn
    c(nc34)C(C)(C)C)n2; C[C@@H]1CCN([C@@H]1C
    (=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C
    )C)CC3; C[CH]1CCN([CH]1C(N)=O)C(=O)Nc2sc
    3c(CCc4cnc(nc34)C(C)(C)C)n2    		 (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
    5767
    4Q3
    ZINC000230586330    		 4 C27 H29 Cl F N5 O2 InChI=1S/C27H29ClFN5O2/c1
    -15(2)34-23(12-25(31-34)3
    0-16(3)35)17-8-9-22(24(11
    -17)33-13-18-10-19(18)14-
    33)32(4)27(36)26-20(28)6-
    5-7-21(26)29/h5-9,11-12,1
    5,18-19H,10,13-14H2,1-4H3
    ,(H,30,31,35)/t18-,19+;
    JGJWPIOGJPAGQE-KDURUIRLSA-N    		 CC(C)n1c(cc(n1)NC(=O)C)c2ccc(c(c2)N3C[C@
    H]4C[C@H]4C3)N(C)C(=O)c5c(cccc5Cl)F; c2c
    (c1cc(NC(=O)C)nn1C(C)C)ccc(c2N4CC3CC3C4)
    N(C(c5c(cccc5Cl)F)=O)C; CC(C)n1nc(NC(C)=
    O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N
    4C[CH]5C[CH]5C4; CC(C)n1nc(NC(C)=O)cc1c2
    ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[C@@H
    ]5C[C@@H]5C4; CC(C)n1c(cc(n1)NC(=O)C)c2c
    cc(c(c2)N3CC4CC4C3)N(C)C(=O)c5c(cccc5Cl)
    F    		 N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide
    5768
    4Q4
    CHEMBL4752026    		 2 C21 H26 Cl2 N4 O2 InChI=1S/C21H26Cl2N4O2/c1
    -12-18(14-4-3-5-15(22)17(
    14)23)26-16(10-28)20(25-1
    2)27-8-6-21(7-9-27)11-29-
    13(2)19(21)24/h3-5,13,19,
    28H,6-11,24H2,1-2H3/t13-,
    19+/m0/s1;
    IKUYEYLZXGGCRD-ORAYPTAESA-N    		 Cc1c(nc(c(n1)N2CCC3(CC2)COC(C3N)C)CO)c4c
    ccc(c4Cl)Cl; C[C@@H]1OCC2(CCN(CC2)c3nc(C
    )c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N; C[CH]1
    OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4
    Cl)[CH]1N; Cc1c(nc(c(n1)N2CCC3(CC2)CO[C@
    H]([C@H]3N)C)CO)c4cccc(c4Cl)Cl; Clc1cccc
    (c1Cl)c1nc(CO)c(nc1C)N1CCC2(CC1)COC(C)C2
    N    		 {3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
    5769
    4Q5
    CHEMBL2103835
    ZINC000085537145    		 5 C39 H67 N5 O7 InChI=1S/C39H67N5O7/c1-13
    -25(6)34(43(10)39(49)33(2
    4(4)5)42-38(48)32(40-9)23
    (2)3)30(50-11)22-31(45)44
    -21-17-20-29(44)36(51-12)
    26(7)37(47)41-27(8)35(46)
    28-18-15-14-16-19-28/h14-
    16,18-19,23-27,29-30,32-3
    6,40,46H,13,17,20-22H2,1-
    12H3,(H,41,47)(H,42,48)/t
    25-,26+,27+,29-,30+,32-,3
    3-,34-,35+,36+/m0/s1;
    DASWEROEPLKSEI-UIJRFTGLSA-N    		 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]
    1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](c2c
    cccc2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O
    )[C@H](C(C)C)NC; CC[C@H](C)[C@@H]([C@@H]
    (CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O
    )N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)
    [C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C; CC[C
    H](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[
    CH](C)C(=O)N[CH](C)[CH](O)c2ccccc2)OC)N(
    C)C(=O)[CH](NC(=O)[CH](NC)C(C)C)C(C)C; N
    (C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)
    C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)C
    C)C)=O)C(C)C)C; CCC(C)C(C(CC(=O)N1CCCC1C
    (C(C)C(=O)NC(C)C(c2ccccc2)O)OC)OC)N(C)C(
    =O)C(C(C)C)NC(=O)C(C(C)C)NC
    5770
    4Q6    		 1 C20 H13 Br2 N3 O3 S InChI=1S/C20H13Br2N3O3S/c
    21-13-9-14(23-17(13)22)18
    (26)24-20-25(10-11-4-2-1-
    3-5-11)15-7-6-12(19(27)28
    )8-16(15)29-20/h1-9,23H,1
    0H2,(H,27,28)/b24-20-;
    BDKGNCMGGSFVCT-GFMRDNFCSA-N    		 c1ccc(cc1)CN2c3ccc(cc3SC2=NC(=O)c4cc(c([
    nH]4)Br)Br)C(=O)O; c1ccc(cc1)CN\2c3ccc(c
    c3S/C2=N\C(=O)c4cc(c([nH]4)Br)Br)C(=O)O;
    OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)
    c4[nH]c(Br)c(Br)c4    		 (2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid
    5771
    4Q7
    ZINC000584904982    		 2 C25 H22 O7 S InChI=1S/C25H22O7S/c1-30-
    19-4-2-3-5-20(19)32-33(28
    ,29)22-14-21-23(15-6-10-1
    7(26)11-7-15)24(25(22)31-
    21)16-8-12-18(27)13-9-16/
    h2-13,21-22,25-27H,14H2,1
    H3/t21-,22+,25+/m0/s1;
    NLMJEHBWNOTMAI-SGIRGMQISA-N    		 c1(ccc(O)cc1)C2=C(C3OC2C(C3)S(=O)(Oc4c(c
    ccc4)OC)=O)c5ccc(O)cc5; COc1ccccc1O[S](=
    O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)
    c5ccc(O)cc5; COc1ccccc1OS(=O)(=O)C2CC3C(
    =C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O; COc1ccc
    cc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=
    C3c4ccc(O)cc4)c5ccc(O)cc5; COc1ccccc1OS(
    =O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4cc
    c(cc4)O)c5ccc(cc5)O    		 2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    5772
    4Q8    		 1 C11 H12 N2 InChI=1S/C11H12N2/c1-10-7
    -12-9-13(10)8-11-5-3-2-4-
    6-11/h2-7,9H,8H2,1H3;
    BUKITYALZCIHTM-UHFFFAOYSA-N    		 Cc1cncn1Cc2ccccc2 5-methyl-1-(phenylmethyl)imidazole
    5773
    4Q9    		 2 C25 H22 O6 S InChI=1S/C25H22O6S/c1-15-
    4-2-3-5-20(15)31-32(28,29
    )22-14-21-23(16-6-10-18(2
    6)11-7-16)24(25(22)30-21)
    17-8-12-19(27)13-9-17/h2-
    13,21-22,25-27H,14H2,1H3/
    t21-,22+,25+/m0/s1;
    SEZQLUKRSCXGSM-SGIRGMQISA-N    		 Cc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(
    cc4)O)c5ccc(cc5)O; Cc1ccccc1O[S](=O)(=O)
    [C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c
    5ccc(O)cc5; Cc1ccccc1OS(=O)(=O)[C@@H]2CC
    3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O;
    O=S(C3C4C(c1ccc(O)cc1)=C(c2ccc(O)cc2)C(
    C3)O4)(Oc5ccccc5C)=O; Cc1ccccc1O[S](=O)(
    =O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5c
    cc(O)cc5    		 2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    5774
    4QA
    ZINC000114169955    		 1 C29 H37 F N4 O2 InChI=1S/C29H37FN4O2/c1-2
    1(2)36-26-13-6-8-22(18-26
    )20-33-16-14-29(15-17-33)
    27(31-24-10-4-3-5-11-24)3
    2-28(35)34(29)25-12-7-9-2
    3(30)19-25/h6-9,12-13,18-
    19,21,24H,3-5,10-11,14-17
    ,20H2,1-2H3,(H,31,32,35);
    KZMSAJWZLCSCQP-UHFFFAOYSA-N    		 CC(C)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c
    4cccc(c4)F)NC5CCCCC5; CC(C)Oc1cccc(CN2CC
    C3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)
    c1; C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3C
    CCCC3)=NC(N4c5cccc(c5)F)=O    		 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
    5775
    4QB
    ZINC000016051411    		 2 C27 H31 N5 O5 InChI=1S/C27H31N5O5/c1-2-
    18(27(37)31-21(17-33)15-2
    5(34)35)7-5-6-14-28-26(36
    )19-10-12-20(13-11-19)30-
    24-16-29-22-8-3-4-9-23(22
    )32-24/h3-4,8-13,16-18,21
    H,2,5-7,14-15H2,1H3,(H,28
    ,36)(H,30,32)(H,31,37)(H,
    34,35)/t18-,21+/m1/s1;
    LFXGHNVCJJFHJJ-NQIIRXRSSA-N    		 CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)
    cc1)C(=O)N[C@@H](CC(O)=O)C=O; CC[CH](CCC
    CNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[
    CH](CC(O)=O)C=O; CCC(CCCCNC(=O)c1ccc(cc1
    )Nc2cnc3ccccc3n2)C(=O)NC(CC(=O)O)C=O; CC
    [C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n
    2)C(=O)N[C@@H](CC(=O)O)C=O; O=C(O)CC(C=O
    )NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3cc
    ccc3nc2    		 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
    5776
    4QC
    CHEMBL222079
    ZINC000014950570    		 1 C29 H26 F3 N5 O2 InChI=1S/C29H26F3N5O2/c1-
    35(2)17-20-6-3-4-9-23(20)
    18-10-12-21(13-11-18)36-1
    5-14-24-25(28(36)39)37(34
    -26(24)29(30,31)32)22-8-5
    -7-19(16-22)27(33)38/h3-1
    3,16H,14-15,17H2,1-2H3,(H
    2,33,38);
    PKGPGSWPKRHPKB-UHFFFAOYSA-N    		 CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F
    )(F)F)c5cccc(c5)C(=O)N)C3=O; FC(F)(F)c1n
    n(c2c1CCN(C2=O)c4ccc(c3ccccc3CN(C)C)cc4)
    c5cc(C(=O)N)ccc5; CN(C)Cc1ccccc1c2ccc(cc
    2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O
    )C3=O    		 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE
    5777
    4QD
    ZINC000114171252    		 1 C29 H38 F N5 O2 InChI=1S/C29H38FN5O2/c1-2
    1(19-31)37-26-12-5-7-22(1
    7-26)20-34-15-13-29(14-16
    -34)27(32-24-9-3-2-4-10-2
    4)33-28(36)35(29)25-11-6-
    8-23(30)18-25/h5-8,11-12,
    17-18,21,24H,2-4,9-10,13-
    16,19-20,31H2,1H3,(H,32,3
    3,36)/t21-/m0/s1;
    GJCCGBZILLQLCV-NRFANRHFSA-N    		 C[C@@H](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=
    C3NC4CCCCC4)c5cccc(F)c5)c1; CC(CN)Oc1ccc
    c(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)
    NC5CCCCC5; C[CH](CN)Oc1cccc(CN2CCC3(CC2)
    N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1; C[C
    @@H](CN)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)
    N3c4cccc(c4)F)NC5CCCCC5; C23(CCN(Cc1cc(c
    cc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5c
    ccc(c5)F    		 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
    5778
    4QE
    CHEMBL3110221
    ZINC000103255604    		 2 C19 H23 N5 O InChI=1S/C19H23N5O/c1-12-
    7-5-6-10-14(12)16-21-15-1
    7(22-16)23-19(20)24-18(15
    )25-11-13-8-3-2-4-9-13/h5
    -7,10,13H,2-4,8-9,11H2,1H
    3,(H3,20,21,22,23,24);
    DJXADPDNJXCWOH-UHFFFAOYSA-N    		 Cc1ccccc1c2[nH]c3c(n2)c(nc(n3)N)OCC4CCCC
    C4; n3c2c(nc(c1ccccc1C)n2)c(nc3N)OCC4CCC
    CC4; Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4
    )c3n2    		 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
    5779
    4QF
    ZINC000034842339    		 1 C27 H33 F N4 O InChI=1S/C27H33FN4O/c1-20
    -18-27(15-16-31(20)19-21-
    9-4-2-5-10-21)25(29-23-12
    -6-3-7-13-23)30-26(33)32(
    27)24-14-8-11-22(28)17-24
    /h2,4-5,8-11,14,17,20,23H
    ,3,6-7,12-13,15-16,18-19H
    2,1H3,(H,29,30,33)/t20-,2
    7+/m0/s1;
    YNODVOARUZZRMG-CCLHPLFOSA-N    		 CC1CC2(CCN1Cc3ccccc3)C(=NC(=O)N2c4cccc(c
    4)F)NC5CCCCC5; C[CH]1C[C]2(CCN1Cc3ccccc3
    )N(C(=O)N=C2NC4CCCCC4)c5cccc(F)c5; C[C@H
    ]1C[C@]2(CCN1Cc3ccccc3)C(=NC(=O)N2c4cccc
    (c4)F)NC5CCCCC5; C1CN(C(C)CC13C(NC2CCCCC
    2)=NC(N3c4cccc(c4)F)=O)Cc5ccccc5; C[C@H]
    1C[C@@]2(CCN1Cc3ccccc3)N(C(=O)N=C2NC4CCC
    CC4)c5cccc(F)c5    		 (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
    5780
    4QG
    CHEMBL3752536
    ZINC000196200873    		 1 C16 H11 Cl N2 O2 InChI=1S/C16H11ClN2O2/c17
    -13-7-5-10(6-8-13)14-9-19
    -16(21-14)12-3-1-11(2-4-1
    2)15(18)20/h1-9H,(H2,18,2
    0);
    DXIZWXGKFCRUNM-UHFFFAOYSA-N    		 c1cc(ccc1c2ncc(o2)c3ccc(cc3)Cl)C(=O)N; N
    C(=O)c1ccc(cc1)c2oc(cn2)c3ccc(Cl)cc3; c2
    (cnc(c1ccc(cc1)C(N)=O)o2)c3ccc(cc3)Cl    		 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide
    5781
    4QH
    CHEMBL3769965    		 1 C24 H25 N3 O7 S InChI=1S/C24H25N3O7S/c1-2
    6-19-13-18(25-35(29,30)17
    -10-11-21(32-4)23(12-17)3
    3-5)22(14-20(19)27(2)24(2
    6)28)34-16-8-6-15(31-3)7-
    9-16/h6-14,25H,1-5H3;
    KNVIUMWNYXDULF-UHFFFAOYSA-N    		 COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)
    (=O)c4ccc(OC)c(OC)c4)cc1; CN1c2cc(c(cc2N
    (C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccc(c(
    c4)OC)OC; COc1cc(ccc1OC)S(=O)(Nc3cc2c(N(
    C(N2C)=O)C)cc3Oc4ccc(OC)cc4)=O    		 3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
    5782
    4QI
    ZINC000095568041    		 2 C18 H15 Cl N6 O2 InChI=1S/C18H15ClN6O2/c19
    -9-8-20-25-15(9)16-14-11(
    5-3-6-12(14)26)21-17(23-1
    6)24-18-22-10-4-1-2-7-13(
    10)27-18/h1-2,4,7-8,16H,3
    ,5-6H2,(H,20,25)(H2,21,22
    ,23,24)/t16-/m1/s1;
    ORBGGGFENULXFO-MRXNPFEDSA-N    		 Clc1cn[nH]c1[C@@H]2N=C(NC3=C2C(=O)CCC3)N
    c4oc5ccccc5n4; c1ccc2c(c1)nc(o2)NC3=N[C@
    H](C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl; Clc1c
    n[nH]c1[CH]2N=C(NC3=C2C(=O)CCC3)Nc4oc5cc
    ccc5n4; Clc1cn[NH]c1C1N=C(NC=2CCCC(=O)C1
    =2)Nc1nc2ccccc2o1; c1ccc2c(c1)nc(o2)NC3=
    NC(C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl    		 (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one
    5783
    4QJ
    CHEMBL3769414
    DB15039
    ZINC000142626599    		 5 C29 H26 F N7 O InChI=1S/C29H26FN7O/c1-35
    -28(38)25-26(31-20-7-3-2-
    4-8-20)36(34-27(25)37-23-
    11-5-10-22(23)33-29(35)37
    )17-18-13-15-19(16-14-18)
    21-9-6-12-24(30)32-21/h2-
    4,6-9,12-16,22-23,31H,5,1
    0-11,17H2,1H3/t22-,23+/m1
    /s1;
    BBIPVJCGIASXJB-PKTZIBPZSA-N    		 CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5ccc
    c(F)n5)nc2N6[CH]7CCC[CH]7N=C16; CN1C(=O)
    c2c(nn(c2Nc3ccccc3)Cc4ccc(cc4)c5cccc(n5)
    F)N6C1=N[C@H]7[C@@H]6CCC7; CN1C(=O)c2c(n
    n(c2Nc3ccccc3)Cc4ccc(cc4)c5cccc(n5)F)N6C
    1=NC7C6CCC7; CN1C(=O)c2c(Nc3ccccc3)n(Cc4
    ccc(cc4)c5cccc(F)n5)nc2N6[C@H]7CCC[C@H]7
    N=C16    		 (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
    5784
    4QK
    ZINC000584904929    		 0 C10 H19 N5 O2 InChI=1S/C10H19N5O2/c11-5
    -4-8-7-15(14-13-8)6-2-1-3
    -9(12)10(16)17/h7,9H,1-6,
    11-12H2,(H,16,17)/t9-/m0/
    s1;
    KBEXJPQJYWPLIB-VIFPVBQESA-N    		 c1c(nnn1CCCC[C@@H](C(=O)O)N)CCN; NC(CCCC
    n1cc(CCN)nn1)C(O)=O; NCCc1cn(CCCC[CH](N)
    C(O)=O)nn1; c1c(nnn1CCCCC(C(=O)O)N)CCN;
    NCCc1cn(CCCC[C@H](N)C(O)=O)nn1    		 6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine
    5785
    4QL
    ZINC000584905037    		 1 C16 H18 I3 N O5 InChI=1S/C16H18I3NO5/c1-2
    -3-4-5-6-7-8(21)20-14-12(
    18)9(15(22)23)11(17)10(13
    (14)19)16(24)25/h2-7H2,1H
    3,(H,20,21)(H,22,23)(H,24
    ,25);
    STMIUHPXRYKWPU-UHFFFAOYSA-N    		 CCCCCCCC(=O)Nc1c(c(c(c(c1I)C(=O)O)I)C(=O
    )O)I; CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(
    C(O)=O)c1I    		 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid
    5786
    4QM
    ZINC000118924531    		 11 C24 H42 O3 InChI=1S/C24H42O3/c1-5-6-
    14(2)17-7-8-18-22-19(13-2
    1(27)24(17,18)4)23(3)10-9
    -16(25)11-15(23)12-20(22)
    26/h14-22,25-27H,5-13H2,1
    -4H3/t14-,15+,16-,17-,18+
    ,19+,20-,21+,22+,23+,24-/
    m1/s1;
    PFZUIDNKXWIWBG-YHEMGIGTSA-N    		 CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4
    C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; CC
    C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[
    C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](
    C4)O)C)O)O)C; CCC[C@@H](C)[C@H]1CC[C@H]2
    [C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(
    C)[C@H]3C[C@H](O)[C@]12C; CCCC(C)C1CCC2C
    1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C    		 (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
    5787
    4QO
    CHEMBL2178656
    ZINC000095574620    		 1 C22 H26 Cl N3 O2 InChI=1S/C22H26ClN3O2/c1-
    14(2)15-8-7-9-16(12-15)22
    (3,4)25-21(28)24-17-10-11
    -19(23)18(13-17)20(27)26(
    5)6/h7-13H,1H2,2-6H3,(H2,
    24,25,28);
    ORLSJKGKUHETDK-UHFFFAOYSA-N    		 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2
    )C(=O)N(C)C)Cl; CN(C)C(=O)c1cc(NC(=O)NC(
    C)(C)c2cccc(c2)C(C)=C)ccc1Cl; c2c(NC(NC(
    C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)
    c(c2)Cl    		 2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
    5788
    4QP
    ZINC000012888856    		 1 C14 H22 N O4 P InChI=1S/C14H22NO4P/c1-10
    (2)8-12(14(16)17)9-20(18,
    19)13(15)11-6-4-3-5-7-11/
    h3-7,10,12-13H,8-9,15H2,1
    -2H3,(H,16,17)(H,18,19)/t
    12-,13+/m0/s1;
    RUYPIGFYJMPICK-QWHCGFSZSA-N    		 CC(C)C[C@@H](C[P](O)(=O)[C@@H](N)c1ccccc
    1)C(O)=O; CC(C)C[C@@H](CP(=O)([C@H](c1cc
    ccc1)N)O)C(=O)O; CC(C)CC(CP(=O)(C(c1cccc
    c1)N)O)C(=O)O; NC(c1ccccc1)P(CC(CC(C)C)C
    (=O)O)(O)=O; CC(C)C[CH](C[P](O)(=O)[CH](
    N)c1ccccc1)C(O)=O    		 (2R)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
    5789
    4QQ    		 1 C22 H28 N4 O3 S InChI=1S/C22H28N4O3S/c1-1
    6-5-11-19(12-6-16)30(28,2
    9)25-20(22(27)26-13-3-2-4
    -14-26)15-17-7-9-18(10-8-
    17)21(23)24/h5-12,20,25H,
    2-4,13-15H2,1H3,(H3,23,24
    )/t20-/m0/s1;
    PMAVBGMUJOOBHN-FQEVSTJZSA-N    		 [H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)N2CCCCC2
    )NS(=O)(=O)c3ccc(cc3)C)/N; S(=O)(=O)(c1c
    cc(cc1)C)NC(C(N2CCCCC2)=O)Cc3ccc(cc3)\C(
    =N)N; Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(cc2)
    C(=N)N)C(=O)N3CCCCC3; Cc1ccc(cc1)[S](=O)
    (=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCC
    CC3; Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccc(
    cc2)C(N)=N)C(=O)N3CCCCC3    		 4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
    5790
    4QR
    CHEMBL4850565    		 1 C22 H15 Cl2 N3 O6 S InChI=1S/C22H15Cl2N3O6S/c
    1-9-15(23)16(24)18(25-9)1
    9(28)27-22-26-17-13(6-12(
    21(31)32)7-14(17)34-22)33
    -8-10-3-2-4-11(5-10)20(29
    )30/h2-7,25H,8H2,1H3,(H,2
    9,30)(H,31,32)(H,26,27,28
    );
    UPBISVUBHUBAHQ-UHFFFAOYSA-N    		 Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(
    O)=O)c3n2)C(O)=O)c(Cl)c1Cl; Cc1c(c(c([nH
    ]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4cccc
    (c4)C(=O)O)Cl)Cl    		 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
    5791
    4QS    		 1 C30 H42 N2 O9 InChI=1S/C30H42N2O9/c1-15
    -12-20-26(35)23(19(5)25(3
    4)28(20)40-8)32-29(36)16(
    2)10-9-11-21(38-6)27(41-3
    0(31)37)18(4)14-17(3)24(3
    3)22(13-15)39-7/h9-11,14-
    15,17,21-22,24,27,33H,12-
    13H2,1-8H3,(H2,31,37)(H,3
    2,36)/b11-9+,16-10?,18-14
    +/t15-,17-,21+,22+,24-,27
    -/m1/s1;
    CWRDTPRXLNGSCO-ZFBKRPMSSA-N    		 O=C1C(OC)=C2C(=O)C(=C1C)NC(=O)C(=CC=CC(O
    C)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
    ; CO[CH]1C[CH](C)CC2=C(OC)C(=O)C(=C(NC(=
    O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C
    )[CH]1O)C)C)C2=O)C; CC1CC(C(C(C=C(C(C(C=
    CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)C)C
    )OC)OC(=O)N)C)C)O)OC; C[C@H]1C[C@@H]([C@
    @H]([C@@H](C=C([C@H]([C@H](/C=C/C=C(C(=O
    )NC2=C(C(=O)C(=C(C1)C2=O)OC)C)C)OC)OC(=O
    )N)C)C)O)OC; CO[C@H]1C[C@H](C)CC2=C(OC)C
    (=O)C(=C(NC(=O)C(=C/C=C/[C@H](OC)[C@H](O
    C(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)\C)C2=O)
    C    		 [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
    5792
    4QT
    ZINC000584904940    		 1 C6 H4 Br3 N O4 InChI=1S/C6H4Br3NO4/c7-1-
    4(10)2(8)6(14-12)3(9)5(1)
    13-11/h11-12H,10H2;
    LZZXDGTUENOCKF-UHFFFAOYSA-N    		 Nc1c(Br)c(OO)c(Br)c(OO)c1Br; c1(c(c(c(c(
    c1Br)OO)Br)OO)Br)N    		 5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
    5793
    4QU    		 1 C20 H14 N6 O2 InChI=1S/C20H14N6O2/c1-12
    -4-3-7-26-18(12)24-17-15(
    20(26)28)8-14-16(23-17)22
    -11-25(19(14)27)10-13-5-2
    -6-21-9-13/h2-9,11H,10H2,
    1H3;
    BFJYZGRLIJMXES-UHFFFAOYSA-N    		 CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=N
    c4nc3N=C12; CC1=CC=CN2C1=Nc3c(cc4c(n3)N=
    CN(C4=O)Cc5cccnc5)C2=O    		 11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione
    5794
    4QV
    CHEMBL3949078
    ZINC000584905058    		 1 C14 H10 N4 O2 InChI=1S/C14H10N4O2/c19-8
    -5-6-12-11(7-8)17-14(20)1
    8(12)13-15-9-3-1-2-4-10(9
    )16-13/h1-7,19H,(H,15,16)
    (H,17,20);
    YOEAQWYCBDUGQE-UHFFFAOYSA-N    		 Oc1ccc2N(C(=O)Nc2c1)c3[nH]c4ccccc4n3; c1
    ccc2c(c1)[nH]c(n2)N3c4ccc(cc4NC3=O)O; O=
    C1N(c2c(N1)cc(cc2)O)c4nc3ccccc3n4    		 5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one
    5795
    4QW
    ZINC000584904920    		 9 C14 H14 N4 InChI=1S/C14H14N4/c1-18-1
    0-16-9-13(18)7-11-4-6-17-
    14(11)12-3-2-5-15-8-12/h2
    -3,5,7-10H,4,6H2,1H3/b11-
    7+;
    JNBFHHNJEVTWBO-YRNVUSSQSA-N    		 C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3; Cn
    1cncc1/C=C/2\CCN=C2c3cccnc3; Cn1cncc1\C=
    C2/CCN=C2c3cccnc3; Cn1cncc1C=C2CCN=C2c3c
    ccnc3    		 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine
    5796
    4QX
    ZINC000584905049    		 1 C12 H15 Cl N6 O InChI=1S/C12H15ClN6O/c1-7
    (2)15-12(20)19-11(17-10(1
    4)18-19)16-9-5-3-8(13)4-6
    -9/h3-7H,1-2H3,(H,15,20)(
    H3,14,16,17,18);
    WQFRHSPASBOZIT-UHFFFAOYSA-N    		 CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2; C(C)
    (C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O; CC(C
    )NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl    		 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
    5797
    4QY
    ZINC000004097101    		 4 C8 H16 N O9 P InChI=1S/C8H16NO9P/c1-3(1
    0)9-5-7(12)6(11)4(18-8(5)
    13)2-17-19(14,15)16/h4-8,
    11-13H,2H2,1H3,(H,9,10)(H
    2,14,15,16)/t4-,5-,6-,7-,
    8-/m1/s1;
    BRGMHAYQAZFZDJ-FMDGEEDCSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]1O; CC(=O)NC1C(C(C(OC1O)COP(=O
    )(O)O)O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C
    @H](O[C@H]1O)COP(=O)(O)O)O)O; C1(NC(C)=O
    )C(OC(C(C1O)O)COP(=O)(O)O)O; CC(=O)N[C@H
    ]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)
    [C@@H]1O    		 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose;
    beta-N-acetylglucosamine-6-phosphate;
    N-acetyl-6-O-phosphono-beta-D-glucosamine;
    2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucose;
    2-acetamido-2-deoxy-6-O-phosphono-D-glucose;
    2-acetamido-2-deoxy-6-O-phosphono-glucose
    5798
    4QZ
    ZINC000584905070    		 1 C17 H17 Cl N6 O InChI=1S/C17H17ClN6O/c1-1
    1(12-5-3-2-4-6-12)20-17(2
    5)24-16(22-15(19)23-24)21
    -14-9-7-13(18)8-10-14/h2-
    11H,1H3,(H,20,25)(H3,19,2
    1,22,23)/t11-/m0/s1;
    ZLOKMYYNNUNJBU-NSHDSACASA-N    		 CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3
    )Cl; C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc
    (cc3)Cl)=O; C[CH](NC(=O)n1nc(N)nc1Nc2ccc
    (Cl)cc2)c3ccccc3; C[C@H](NC(=O)n1nc(N)nc
    1Nc2ccc(Cl)cc2)c3ccccc3; C[C@@H](c1ccccc
    1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl    		 3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
    5799
    4R0
    CHEMBL5201485
    ZINC000584904893    		 1 C13 H17 Cl N6 O InChI=1S/C13H17ClN6O/c1-7
    (2)16-13(21)20-12(18-11(1
    5)19-20)17-9-4-5-10(14)8(
    3)6-9/h4-7H,1-3H3,(H,16,2
    1)(H3,15,17,18,19);
    HSFMSVIZAIBADX-UHFFFAOYSA-N    		 Cc1cc(ccc1Cl)Nc2nc(nn2C(=O)NC(C)C)N; CC(
    C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2; c2(c
    c(Nc1nc(nn1C(NC(C)C)=O)N)ccc2Cl)C    		 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
    5800
    4R1
    CHEMBL2448885
    ZINC000004097102    		 1 C6 H14 N O8 P InChI=1S/C6H14NO8P/c7-3-5
    (9)4(8)2(15-6(3)10)1-14-1
    6(11,12)13/h2-6,8-10H,1,7
    H2,(H2,11,12,13)/t2-,3-,4
    -,5-,6-/m1/s1;
    XHMJOUIAFHJHBW-QZABAPFNSA-N    		 N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]1O; C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)
    O; N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[
    C@@H](O)[C@@H]1O; C1(C(C(O)C(COP(O)(O)=O
    )OC1O)O)N; C([C@@H]1[C@H]([C@@H]([C@H]([
    C@@H](O1)O)N)O)O)OP(=O)(O)O    		 2-amino-2-deoxy-6-O-phosphono-beta-D-glucopyranose;
    beta-glucosamine-6-phosphate;
    6-O-phosphono-beta-D-glucosamine;
    2-amino-2-deoxy-6-O-phosphono-beta-D-glucose;
    2-amino-2-deoxy-6-O-phosphono-D-glucose;
    2-amino-2-deoxy-6-O-phosphono-glucose
    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)(download the PDF file).
  • 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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