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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    7001 5PJ
    ZINC000205789881    		 2 C18 H19 F N2 O InChI=1S/C18H19FN2O/c19-1
    4-8-4-7-13-16-10-20-11-21
    (16)15(18(13)14)9-17(22)1
    2-5-2-1-3-6-12/h4,7-8,10-
    12,15H,1-3,5-6,9H2/t15-/m
    0/s1;
    IDAMUBBXWPKKDM-HNNXBMFYSA-N    		 c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)CC(=O)C4C
    CCCC4; c1cc-2c(c(c1)F)C(n3c2cnc3)CC(=O)C
    4CCCCC4; Fc1cccc2c3cncn3[CH](CC(=O)C4CCC
    CC4)c12; Fc1cccc2c3cncn3[C@@H](CC(=O)C4C
    CCCC4)c12    		 1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
    7002 5PK
    CHEMBL3752711
    ZINC000095616584    		 10 C18 H22 N2 O InChI=1S/C18H22N2O/c21-18
    (13-6-2-1-3-7-13)10-16-14
    -8-4-5-9-15(14)17-11-19-1
    2-20(16)17/h4-5,8-9,11-13
    ,16,18,21H,1-3,6-7,10H2/t
    16-,18+/m0/s1;
    YTRRAUACYORZLX-FUHWJXTLSA-N    		 O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4
    ; c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCC
    C4)O; c1ccc2c(c1)-c3cncn3C2CC(C4CCCCC4)O
    ; O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4    		 (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
    7003 5PL 7 C67 H129 N2 O15 P InChI=1S/C67H129N2O15P/c1
    -7-8-9-10-11-12-13-14-15-
    16-17-18-25-30-35-40-45-5
    0-68-66(76)60(54-80-67-63
    (69-57(6)71)65(75)64(74)5
    9(51-70)83-67)84-85(77,78
    )81-53-58(82-62(73)49-44-
    39-34-29-24-20-22-27-32-3
    7-42-47-56(4)5)52-79-61(7
    2)48-43-38-33-28-23-19-21
    -26-31-36-41-46-55(2)3/h5
    5-56,58-60,63-65,67,70,74
    -75H,7-54H2,1-6H3,(H,68,7
    6)(H,69,71)(H,77,78)/t58-
    ,59-,60-,63-,64-,65-,67+/
    m1/s1;
    LEQHPGOQHCQGAI-TYASGWLASA-N    		 CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@H]1
    O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
    )O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC
    CC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C; O=C(OCC
    (OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC(C
    (=O)NCCCCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)
    C1NC(=O)C)CO)CCCCCCCCCCCCCC(C)C; CCCCCCC
    CCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)
    O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCC
    CCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C; CCCCC
    CCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO
    )[CH](O)[CH](O)[CH]1NC(C)=O)O[P](O)(=O)O
    C[CH](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CC
    CCCCCCCCCCCC(C)C; CCCCCCCCCCCCCCCCCCCNC(
    =O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(
    =O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
    CC(C)C    		 (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE
    7004 5PM
    ZINC000058631403    		 0 C24 H18 N4 S InChI=1S/C24H18N4S/c1-3-1
    5-25-21(5-1)17-27-19-7-11
    -23(12-8-19)29-24-13-9-20
    (10-14-24)28-18-22-6-2-4-
    16-26-22/h1-18H/b27-17+,2
    8-18+;
    KHOHHSYBCGDFBZ-XUIWWLCJSA-N    		 N(/c3ccc(Sc2ccc(/N=C/c1ncccc1)cc2)cc3)=C
    \c4ncccc4; c1ccnc(c1)C=Nc2ccc(cc2)Sc3ccc
    (cc3)N=Cc4ccccn4; S(c1ccc(cc1)N=Cc2ccccn
    2)c3ccc(cc3)N=Cc4ccccn4; c1ccnc(c1)\C=N\
    c2ccc(cc2)Sc3ccc(cc3)/N=C/c4ccccn4    		 4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline};
    1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether
    7005 5PN
    ZINC000000896001    		 2 C8 H7 N O3 InChI=1S/C8H7NO3/c1-4-7(1
    0)6-3-12-8(11)5(6)2-9-4/h
    2,10H,3H2,1H3;
    PPAXBSPBIWBREI-UHFFFAOYSA-N    		 Cc1ncc2C(=O)OCc2c1O; O=C1OCc2c1cnc(c2O)C
    ; Cc1c(c2c(cn1)C(=O)OC2)O    		 7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one;
    5-Pyridoxolactone
    7006 5PP
    CHEMBL1224745
    DB07178
    ZINC000014961108    		 14 C17 H20 O2 InChI=1S/C17H20O2/c1-2-3-
    5-8-14-11-12-17(16(18)13-
    14)19-15-9-6-4-7-10-15/h4
    ,6-7,9-13,18H,2-3,5,8H2,1
    H3;
    OJLYTHOKCYLPMA-UHFFFAOYSA-N    		 CCCCCc1ccc(Oc2ccccc2)c(O)c1; CCCCCc1ccc(
    c(c1)O)Oc2ccccc2; O(c1ccccc1)c2ccc(cc2O)
    CCCCC    		 5-PENTYL-2-PHENOXYPHENOL
    7007 5PQ
    CHEMBL5269259
    ZINC000584904988    		 2 C15 H17 N6 O7 InChI=1S/C15H16N6O7/c1-20
    -3-21(12-6(20)13(27)19-15
    (16)18-12)14-11(26)7(22)4
    (28-14)2-17-5-8(23)10(25)
    9(5)24/h3-4,7,11,14,22,26
    H,2H2,1H3,(H4-,16,17,18,1
    9,23,24,25,27)/p+1/t4-,7-
    ,11-,14-/m1/s1;
    WRZJZJPEHQGNLE-CZCBHZRKSA-O    		 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CN
    C4=C(C(=O)C4=O)O)O)O; C[n+]1cn([CH]2O[CH
    ](CNC3=C(O)C(=O)C3=O)[CH](O)[CH]2O)c4N=C
    (N)NC(=O)c14; C[n+]1cn(c2c1C(=O)NC(=N2)N
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CNC4=C(C(=
    O)C4=O)O)O)O; C[n+]1cn([C@@H]2O[C@H](CNC
    3=C(O)C(=O)C3=O)[C@@H](O)[C@H]2O)c4N=C(N
    )NC(=O)c14    		 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione
    7008 5PR 2 C8 H9 N O4 InChI=1S/C8H9NO4/c1-4-7(1
    1)6(3-10)5(2-9-4)8(12)13/
    h2,10-11H,3H2,1H3,(H,12,1
    3);
    VJZTVPVXKYQRJZ-UHFFFAOYSA-N    		 Cc1ncc(C(O)=O)c(CO)c1O; O=C(O)c1cnc(c(O)
    c1CO)C; Cc1c(c(c(cn1)C(=O)O)CO)O    		 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid;
    5-Pyridoxic acid
    7009 5PS
    CHEMBL3259944
    ZINC000095920899    		 2 C29 H22 F2 N4 O2 InChI=1S/C29H22F2N4O2/c30
    -21-5-3-4-18(14-21)19-8-9
    -24(25(31)15-19)28(36)35-
    27(29(37)34-22-10-12-32-1
    3-11-22)16-20-17-33-26-7-
    2-1-6-23(20)26/h1-15,17,2
    7,33H,16H2,(H,35,36)(H,32
    ,34,37)/t27-/m1/s1;
    QLYGOABRPGBQNG-HHHXNRCGSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc
    3)NC(=O)c4ccc(cc4F)c5cccc(c5)F; Fc1cccc(
    c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C
    (=O)Nc5ccncc5)c(F)c2; c1ccc2c(c1)c(c[nH]
    2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5c
    ccc(c5)F; Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc
    3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2; F
    c1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3c
    cncc3)Cc5c4ccccc4nc5    		 (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
    7010 5PT 9 C21 H16 F2 N2 O2 InChI=1S/C21H16F2N2O2/c1-
    13-5-2-3-8-18(13)25-21(27
    )17-7-4-6-16(19(17)23)20(
    26)24-15-11-9-14(22)10-12
    -15/h2-12H,1H3,(H,24,26)(
    H,25,27);
    SMISTEYAZXJEGY-UHFFFAOYSA-N    		 Cc1ccccc1NC(=O)c2cccc(c2F)C(=O)Nc3ccc(cc
    3)F; Cc1ccccc1NC(=O)c2cccc(C(=O)Nc3ccc(F
    )cc3)c2F    		 2-fluoranyl-N1-(4-fluorophenyl)-N3-(2-methylphenyl)benzene-1,3-dicarboxamide
    7011 5PU
    CHEMBL3818203
    ZINC000003818088    		 1 C13 H15 N O6 InChI=1S/C13H15NO6/c15-11
    (14-20)6-5-10(13(18)19)7-
    8-1-3-9(4-2-8)12(16)17/h1
    -4,10,20H,5-7H2,(H,14,15)
    (H,16,17)(H,18,19)/t10-/m
    1/s1;
    VUDGMYIWOPKVSL-SNVBAGLBSA-N    		 c1cc(ccc1CC(CCC(=O)NO)C(=O)O)C(=O)O; ONC
    (=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O; ONC
    (=O)CC[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O; c1
    cc(ccc1C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O    		 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid;
    JHU242
    7012 5PV
    CHEMBL443064
    DB04051
    ZINC000001692494    		 4 C11 H14 O2 InChI=1S/C11H14O2/c12-11(
    13)9-5-4-8-10-6-2-1-3-7-1
    0/h1-3,6-7H,4-5,8-9H2,(H,
    12,13);
    BYHDDXPKOZIZRV-UHFFFAOYSA-N    		 c1ccc(cc1)CCCCC(=O)O; OC(=O)CCCCc1ccccc1
    ; O=C(O)CCCCc1ccccc1    		 5-PHENYLVALERIC ACID
    7013 5PW
    CHEMBL1213041
    ZINC000005495244    		 4 C9 H7 N3 O3 S InChI=1S/C9H7N3O3S/c1-5(1
    3)10-9-11-7-3-2-6(12(14)1
    5)4-8(7)16-9/h2-4H,1H3,(H
    ,10,11,13);
    XARDSBCDZPSYTN-UHFFFAOYSA-N    		 CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O; CC(=
    O)Nc1nc2ccc(cc2s1)[N+](=O)[O-]    		 N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
    7014 5PX
    ZINC000118234308    		 8 C10 H12 N2 O3 S InChI=1S/C10H12N2O3S/c13-
    8-3-4-9-10(5-8)16(14,15)1
    1-6-12(9)7-1-2-7/h3-5,7,1
    1,13H,1-2,6H2;
    OMEAYSCNDLQLNC-UHFFFAOYSA-N    		 Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3; c1cc2c
    (cc1O)S(=O)(=O)NCN2C3CC3    		 4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide;
    BPAM-521
    7015 5PY
    ZINC000058626802    		 0 C10 H15 N2 O7 P InChI=1S/C10H15N2O7P/c1-6
    -3-11-10(14)12(4-6)9-2-7(
    13)8(19-9)5-18-20(15,16)1
    7/h3-4,7-9,13H,2,5H2,1H3,
    (H2,15,16,17)/t7-,8+,9+/m
    0/s1;
    TWYWJJKQSULVQX-DJLDLDEBSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)N=CC(=C1)C)CC2O;
    CC1=CN(C(=O)N=C1)C2CC(C(O2)COP(=O)(O)O)O
    ; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O
    )O2)C(=O)N=C1; CC1=CN(C(=O)N=C1)[C@H]2C[
    C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN([C@
    H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O
    )N=C1    		 1-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYLPYRIMIDIN-2(1H)-ONE
    7016 5PZ 1 C23 H21 Cl2 N3 O InChI=1S/C23H21Cl2N3O/c1-
    15-6-2-3-7-17(15)13-27-20
    -8-4-5-9-21(20)28(23(27)2
    6)14-22(29)16-10-11-18(24
    )19(25)12-16/h2-12,22,26,
    29H,13-14H2,1H3/b26-23-/t
    22-/m0/s1;
    BEKCHDAUQRKKOP-NFLAHJKKSA-N    		 Cc1ccccc1CN2c3ccccc3N(C2=N)CC(c4ccc(c(c4
    )Cl)Cl)O; Cc1ccccc1CN2C(=N)N(C[CH](O)c3c
    cc(Cl)c(Cl)c3)c4ccccc24; [H]/N=C\1/N(c2c
    cccc2N1C[C@@H](c3ccc(c(c3)Cl)Cl)O)Cc4ccc
    cc4C; Cc1ccccc1CN2C(=N)N(C[C@H](O)c3ccc(
    Cl)c(Cl)c3)c4ccccc24    		 (1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol
    7017 5Q0
    CHEMBL589127
    ZINC000000336735    		 2 C9 H7 N O InChI=1S/C9H7NO/c11-9-5-1
    -4-8-7(9)3-2-6-10-8/h1-6,
    11H;
    GYESAYHWISMZOK-UHFFFAOYSA-N    		 c1cc2c(cccn2)c(c1)O; Oc1cccc2ncccc12 quinolin-5-ol
    7018 5Q1
    CHEMBL3818599
    ZINC000013973801    		 1 C13 H15 N O6 InChI=1S/C13H15NO6/c15-11
    (14-20)6-5-10(13(18)19)7-
    8-1-3-9(4-2-8)12(16)17/h1
    -4,10,20H,5-7H2,(H,14,15)
    (H,16,17)(H,18,19)/t10-/m
    0/s1;
    VUDGMYIWOPKVSL-JTQLQIEISA-N    		 c1cc(ccc1CC(CCC(=O)NO)C(=O)O)C(=O)O; ONC
    (=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O; ONC
    (=O)CC[C@@H](Cc1ccc(cc1)C(O)=O)C(O)=O; c
    1cc(ccc1C[C@H](CCC(=O)NO)C(=O)O)C(=O)O    		 4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
    7019 5Q2
    CHEMBL3780553
    ZINC000263620757    		 1 C25 H28 Cl N5 O2 InChI=1S/C25H28ClN5O2/c1-
    30-14-16-31(17-15-30)21-8
    -6-20(7-9-21)29-25(33)23-
    22(11-13-28-24(23)32)27-1
    2-10-18-2-4-19(26)5-3-18/
    h2-9,11,13H,10,12,14-17H2
    ,1H3,(H,29,33)(H2,27,28,3
    2);
    MOSAREMUBHMKIV-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(NC(=O)C3=C(NCCc4ccc(Cl)
    cc4)C=CNC3=O)cc2; CN1CCN(CC1)c2ccc(cc2)N
    C(=O)C3=C(C=CNC3=O)NCCc4ccc(cc4)Cl    		 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
    7020 5Q3
    CHEMBL3781993
    ZINC000263621260    		 1 C21 H24 N8 O2 InChI=1S/C21H24N8O2/c1-28
    -10-12-29(13-11-28)15-4-2
    -14(3-5-15)25-20(31)18-16
    (6-8-23-19(18)30)26-17-7-
    9-24-21(22)27-17/h2-9H,10
    -13H2,1H3,(H,25,31)(H4,22
    ,23,24,26,27,30);
    YDOSGCJDQXDSAQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O
    )Nc4ccnc(n4)N; CN1CCN(CC1)c2ccc(NC(=O)C3
    =C(Nc4ccnc(N)n4)C=CNC3=O)cc2    		 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
    7021 5Q4
    CHEMBL3780090
    ZINC000263620381    		 2 C24 H27 N5 O3 InChI=1S/C24H27N5O3/c1-28
    -13-15-29(16-14-28)18-9-7
    -17(8-10-18)26-24(31)22-2
    0(11-12-25-23(22)30)27-19
    -5-3-4-6-21(19)32-2/h3-12
    H,13-16H2,1-2H3,(H,26,31)
    (H2,25,27,30);
    DWKPGVACBGLMCU-UHFFFAOYSA-N    		 COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(c
    c3)N4CCN(C)CC4; CN1CCN(CC1)c2ccc(cc2)NC(
    =O)C3=C(C=CNC3=O)Nc4ccccc4OC    		 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
    7022 5Q5
    CHEMBL1088658
    ZINC000003127430    		 1 C8 H10 N2 S InChI=1S/C8H10N2S/c1-6-4-
    2-3-5-7(6)10-8(9)11/h2-5H
    ,1H3,(H3,9,10,11);
    ACLZYRNSDLQOIA-UHFFFAOYSA-N    		 Cc1ccccc1NC(N)=S; Cc1ccccc1NC(=S)N 1-(2-methylphenyl)thiourea
    7023 5Q6
    CHEMBL3904245
    ZINC000584905288    		 1 C18 H12 F N O4 InChI=1S/C18H12FNO4/c19-1
    6-10(4-1-8-14(16)21)12-6-
    3-7-13(20-12)17(23)11-5-2
    -9-15(22)18(11)24/h1-9,21
    -22,24H;
    OESDFRIOBRBPRO-UHFFFAOYSA-N    		 Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F;
    c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c
    3O)O    		 [2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
    7024 5Q7
    CHEMBL4564180
    ZINC000077261606    		 1 C8 H11 N3 O InChI=1S/C8H11N3O/c1-5(2)
    3-7-11-6(4-9)8(10)12-7/h5
    H,3,10H2,1-2H3;
    SLPCJMOIVJSWSS-UHFFFAOYSA-N    		 CC(C)Cc1oc(N)c(n1)C#N; CC(C)Cc1nc(c(o1)N
    )C#N    		 5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
    7025 5Q8
    CHEMBL1992036
    ZINC000001650097    		 1 C11 H9 N3 O InChI=1S/C11H9N3O/c12-7-9
    -11(13)15-10(14-9)6-8-4-2
    -1-3-5-8/h1-5H,6,13H2;
    DCUCOAMWPAFMQZ-UHFFFAOYSA-N    		 Nc1oc(Cc2ccccc2)nc1C#N; c1ccc(cc1)Cc2nc(
    c(o2)N)C#N    		 5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
    7026 5Q9
    ZINC000298391923    		 1 C10 H11 Cl2 N O InChI=1S/C10H11Cl2NO/c1-7
    (14)13(2)6-8-9(11)4-3-5-1
    0(8)12/h3-5H,6H2,1-2H3;
    UENKEFYXNFQIIC-UHFFFAOYSA-N    		 CC(=O)N(C)Cc1c(cccc1Cl)Cl; CN(Cc1c(Cl)cc
    cc1Cl)C(C)=O    		 ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide
    7027 5QA 1 C9 H9 Cl2 N O2 InChI=1S/C9H9Cl2NO2/c10-7
    -2-1-3-8(11)6(7)4-12-9(14
    )5-13/h1-3,13H,4-5H2,(H,1
    2,14);
    OANNQEVHRXLEDB-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)CNC(=O)CO)Cl; OCC(=O)NCc1
    c(Cl)cccc1Cl    		 ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
    7028 5QB
    CHEMBL4540629
    ZINC000060283865    		 1 C11 H15 N O3 InChI=1S/C11H15NO3/c1-8(1
    3)12-7-9-10(14-2)5-4-6-11
    (9)15-3/h4-6H,7H2,1-3H3,(
    H,12,13);
    KOFRPILEEFGDBE-UHFFFAOYSA-N    		 COc1cccc(OC)c1CNC(C)=O; CC(=O)NCc1c(cccc
    1OC)OC    		 ~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
    7029 5QC
    CHEMBL378093
    ZINC000014210470    		 1 C31 H27 F3 N6 O3 InChI=1S/C31H27F3N6O3/c32
    -31(33,34)28-24-12-14-39(
    30(42)27(24)40(36-28)21-9
    -10-26-25(15-21)29(35)37-
    43-26)20-7-5-18(6-8-20)23
    -4-2-1-3-19(23)16-38-13-1
    1-22(41)17-38/h1-10,15,22
    ,41H,11-14,16-17H2,(H2,35
    ,37)/t22-/m1/s1;
    DFRIQJHMGZBFOM-JOCHJYFZSA-N    		 FC(F)(F)c7nn(c2cc1c(onc1N)cc2)c6C(=O)N(c
    5ccc(c3ccccc3CN4CCC(O)C4)cc5)CCc67; Nc1n
    oc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc
    5)c6ccccc6CN7CC[C@@H](O)C7)C(F)(F)F; c1c
    cc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4
    CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C
    4=O; c1ccc(c(c1)CN2CCC(C2)O)c3ccc(cc3)N4
    CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C
    4=O; Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34
    )c5ccc(cc5)c6ccccc6CN7CC[CH](O)C7)C(F)(F
    )F    		 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE
    7030 5QD
    ZINC000000139679    		 1 C9 H9 Cl2 N O InChI=1S/C9H9Cl2NO/c1-6(1
    3)12-5-7-8(10)3-2-4-9(7)1
    1/h2-4H,5H2,1H3,(H,12,13);
    MDSIORNLJCVXLC-UHFFFAOYSA-N    		 CC(=O)NCc1c(Cl)cccc1Cl; CC(=O)NCc1c(cccc
    1Cl)Cl    		 ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
    7031 5QE
    ZINC000219394121    		 1 C27 H34 N4 O3 S InChI=1S/C27H34N4O3S/c1-1
    7-14-31(15-18(2)34-17)25-
    24-16-33-27(4,5)12-22(24)
    23(13-28)26(30-25)35-11-1
    0-20-6-8-21(9-7-20)29-19(
    3)32/h6-9,17-18H,10-12,14
    -16H2,1-5H3,(H,29,32)/t17
    -,18+;
    CURFTJWFXMRQDQ-HDICACEKSA-N    		 C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(C)=
    O)cc3)c(C#N)c4CC(C)(C)OCc24; C[C@@H]1CN(
    C[C@H](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(
    C#N)c4CC(C)(C)OCc24; CC1CN(CC(O1)C)c2c3c
    (c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)
    (C)C; C[C@@H]1CN(C[C@@H](O1)C)c2c3c(c(c(
    n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C    		 ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide
    7032 5QF
    CHEMBL3400632
    ZINC000219411169    		 4 C28 H38 N4 O4 S InChI=1S/C28H38N4O4S/c1-2
    8(2)17-21-22(18-29)27(37-
    15-8-20-6-7-24(34-4)25(16
    -20)35-5)30-26(23(21)19-3
    6-28)32-11-9-31(10-12-32)
    13-14-33-3/h6-7,16H,8-15,
    17,19H2,1-5H3;
    PJMAUCHUUURBGI-UHFFFAOYSA-N    		 CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)
    N4CCN(CC4)CCOC)CO1)C; COCCN1CCN(CC1)c2nc
    (SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc
    24    		 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
    7033 5QG
    CHEMBL3401827
    ZINC000019946897    		 1 C23 H27 N3 O2 S InChI=1S/C23H27N3O2S/c1-2
    3(2)14-18-19(15-24)22(29-
    13-8-17-6-4-3-5-7-17)25-2
    1(20(18)16-28-23)26-9-11-
    27-12-10-26/h3-7H,8-14,16
    H2,1-2H3;
    CITLGGQQUFMBKB-UHFFFAOYSA-N    		 CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4
    CCOCC4; CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)
    N4CCOCC4)CO1)C    		 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
    7034 5QH
    CHEMBL3963350
    ZINC000217115579    		 1 C24 H25 N3 O2 InChI=1S/C24H25N3O2/c28-2
    2(17-27-13-11-18-6-1-2-7-
    21(18)16-27)15-26-24(29)2
    0-9-5-8-19(14-20)23-10-3-
    4-12-25-23/h1-10,12,14,22
    ,28H,11,13,15-17H2,(H,26,
    29)/t22-/m0/s1;
    IQOXVADYZAROMQ-QFIPXVFZSA-N    		 c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c
    3)c4ccccn4)O; O[C@@H](CNC(=O)c1cccc(c1)c
    2ccccn2)CN3CCc4ccccc4C3; O[CH](CNC(=O)c1
    cccc(c1)c2ccccn2)CN3CCc4ccccc4C3; c1ccc2
    c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)c4ccccn4
    )O    		 ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide
    7035 5QI
    CHEMBL4872886    		 1 C16 H19 F2 N3 O3 InChI=1S/C16H19F2N3O3/c1-
    9(2)5-12(19)15(22)21-10-3
    -4-11(14-7-20-8-23-14)13(
    6-10)24-16(17)18/h3-4,6-9
    ,12,16H,5,19H2,1-2H3,(H,2
    1,22)/t12-/m1/s1;
    GCTFTMWXZFLTRR-GFCCVEGCSA-N    		 CC(C)CC(C(=O)Nc1ccc(c(c1)OC(F)F)c2cnco2)
    N; CC(C)C[CH](N)C(=O)Nc1ccc(c2ocnc2)c(OC
    (F)F)c1; CC(C)CC(N)C(=O)Nc1cc(OC(F)F)c(c
    c1)c1cnco1; CC(C)C[C@@H](N)C(=O)Nc1ccc(c
    2ocnc2)c(OC(F)F)c1; CC(C)C[C@H](C(=O)Nc1
    ccc(c(c1)OC(F)F)c2cnco2)N    		 N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
    7036 5QJ
    CHEMBL3891092
    ZINC000218392488    		 1 C25 H27 N5 O InChI=1S/C25H27N5O/c1-29-
    17-28-23-7-6-19(12-24(23)
    29)20-8-10-26-25(13-20)27
    -14-22(31)16-30-11-9-18-4
    -2-3-5-21(18)15-30/h2-8,1
    0,12-13,17,22,31H,9,11,14
    -16H2,1H3,(H,26,27)/t22-/
    m0/s1;
    PNOIRPBZBNYURC-QFIPXVFZSA-N    		 Cn1cnc2c1cc(cc2)c3ccnc(c3)NC[C@@H](CN4CC
    c5ccccc5C4)O; Cn1cnc2ccc(cc12)c3ccnc(NC[
    C@H](O)CN4CCc5ccccc5C4)c3; Cn1cnc2c1cc(c
    c2)c3ccnc(c3)NCC(CN4CCc5ccccc5C4)O; Cn1c
    nc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc
    5C4)c3    		 (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
    7037 5QK
    CHEMBL3958947
    ZINC000210239022    		 1 C23 H25 N3 O3 InChI=1S/C23H25N3O3/c27-2
    0(15-26-12-10-17-5-1-2-6-
    19(17)14-26)13-25-22(28)1
    6-29-21-9-3-7-18-8-4-11-2
    4-23(18)21/h1-9,11,20,27H
    ,10,12-16H2,(H,25,28)/t20
    -/m1/s1;
    ZVCIZCPAJITPQB-HXUWFJFHSA-N    		 O[C@H](CNC(=O)COc1cccc2cccnc12)CN3CCc4cc
    ccc4C3; c1ccc2c(c1)CCN(C2)CC(CNC(=O)COc3
    cccc4c3nccc4)O; c1ccc2c(c1)CCN(C2)C[C@@H
    ](CNC(=O)COc3cccc4c3nccc4)O; O[CH](CNC(=
    O)COc1cccc2cccnc12)CN3CCc4ccccc4C3    		 ~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide
    7038 5QL
    CHEMBL3938760
    ZINC000217122961    		 1 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c28-2
    3(17-27-11-8-18-4-1-2-5-2
    0(18)16-27)15-25-24(29)19
    -6-3-7-22(14-19)26-21-9-1
    2-30-13-10-21/h1-7,14,21,
    23,26,28H,8-13,15-17H2,(H
    ,25,29)/t23-/m0/s1;
    LAWDUEFJOJENIJ-QHCPKHFHSA-N    		 O[CH](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4
    ccccc4C3; O[C@@H](CNC(=O)c1cccc(NC2CCOCC
    2)c1)CN3CCc4ccccc4C3; c1ccc2c(c1)CCN(C2)
    C[C@H](CNC(=O)c3cccc(c3)NC4CCOCC4)O; c1c
    cc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)NC4CC
    OCC4)O    		 ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide
    7039 5QM
    CHEMBL3355067
    ZINC000213030717    		 4 C12 H9 N O InChI=1S/C12H9NO/c14-7-1-
    2-10-3-4-11-5-6-13-9-12(1
    1)8-10/h3-6,8-9,14H,7H2;
    WXHANIFKRWTEBS-UHFFFAOYSA-N    		 OCC#Cc1ccc2ccncc2c1; c1cc(cc2c1ccnc2)C#C
    CO; OCC#Cc1cc2c(cc1)ccnc2    		 3-(isoquinolin-7-yl)prop-2-yn-1-ol
    7040 5QN
    ZINC000584905224    		 1 C25 H29 N3 O6 InChI=1S/C25H29N3O6/c1-4-
    33-23-8-5-18(17(2)29)16-2
    1(23)27-24(30)19-6-7-22(2
    0(15-19)25(31)32-3)34-14-
    13-28-11-9-26-10-12-28/h5
    -9,15-16H,4,10-14H2,1-3H3
    ,(H,27,30);
    HFLCQGIXUOKAGP-UHFFFAOYSA-N    		 CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCC
    N3CCN=CC3)C(=O)C; CCOc1ccc(cc1NC(=O)c2cc
    c(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O    		 methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
    7041 5QO
    CHEMBL3809691
    ZINC000150057420    		 1 C21 H21 N5 O InChI=1S/C21H21N5O/c1-11-
    5-3-6-13-10-22-21(27)15-9
    -17(25-18(13)15)14-7-4-8-
    16-19(14)26-20(23-11)12(2
    )24-16/h3-5,7-9,11,13,25H
    ,6,10H2,1-2H3,(H,22,27)(H
    ,23,26)/b5-3-/t11-,13+/m1
    /s1;
    DDQXBYGNFGPJRL-CLZWFORCSA-N    		 C[C@H]\1Nc2nc3c(cccc3c4[nH]c5[C@H](CNC(=
    O)c5c4)C\C=C\1)nc2C; C[CH]1Nc2nc3c(cccc3
    c4[nH]c5[CH](CNC(=O)c5c4)CC=C1)nc2C; Cc1
    c2nc3c(cccc3n1)-c4cc5c([nH]4)[C@@H](C/C=
    C\[C@H](N2)C)CNC5=O; Cc1c2nc3c(cccc3n1)-
    c4cc5c([nH]4)C(CC=CC(N2)C)CNC5=O    		 macrocyclic quinoxaline-pyrrolodihydropiperidinone
    7042 5QP
    ZINC000584905298    		 3 C13 H24 O10 InChI=1S/C13H24O10/c14-2-
    4-5(16)1-6(17)8(18)12(4)2
    3-13-11(21)10(20)9(19)7(3
    -15)22-13/h4-21H,1-3H2/t4
    -,5+,6-,7+,8+,9+,10-,11+,
    12+,13+/m0/s1;
    POWCVSWKDOOEBI-FELRGSJNSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[
    C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)
    O)O)CO)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH]
    (O)C[CH](O)[CH]2CO)[CH](O)[CH](O)[CH]1O;
    OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)
    C[C@@H](O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@
    @H]1O; C1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)
    O)O)O)CO)O    		 (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside;
    (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida nyl)cyclohexyl]oxy-oxane-3,4,5-triol;
    gluosyl epi-cyclophellitol (bound form);
    (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucoside;
    (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl D-glucoside;
    (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl glucoside
    7043 5QQ
    CHEMBL3797579
    ZINC000584905332    		 1 C20 H11 F3 N6 InChI=1S/C20H11F3N6/c21-1
    5-6-3-12(4-7-15)17-11-25-
    19-27-26-18(29(19)28-17)2
    0(22,23)14-5-8-16-13(10-1
    4)2-1-9-24-16/h1-11H;
    XQEJWZGYFBXKIF-UHFFFAOYSA-N    		 c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(c
    c5)F)(F)F; Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F
    )(F)c4ccc5ncccc5c4    		 6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
    7044 5QR
    CHEMBL4218324    		 1 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-16
    -8-10(5-6-12(16)17)13(18)
    15-11-4-2-3-9(7-11)14(19)
    20/h2-8H,1H3,(H,15,18)(H,
    19,20);
    BLNCOMMFECMGRC-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O; C
    N1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(=O)O    		 3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
    7045 5QS
    CHEMBL3781466
    ZINC000203701852    		 2 C21 H25 N7 O InChI=1S/C21H25N7O/c1-21(
    2,29)13-25-19-24-12-16(18
    (28-19)11-14-3-4-14)17-7-
    10-23-20(27-17)26-15-5-8-
    22-9-6-15/h5-10,12,14,29H
    ,3-4,11,13H2,1-2H3,(H,24,
    25,28)(H,22,23,26,27);
    XJTIGGCBXFIZJV-UHFFFAOYSA-N    		 CC(C)(CNc1ncc(c(n1)CC2CC2)c3ccnc(n3)Nc4c
    cncc4)O; CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3c
    cnc(Nc4ccncc4)n3    		 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol
    7046 5QT
    ZINC000584905306    		 1 C10 H16 N4 O3 S InChI=1S/C10H16N4O3S/c1-1
    0(2,3)5-17-6(15)4-11-7-8(
    18)12-9(16)14-13-7/h4-5H2
    ,1-3H3,(H,11,13)(H2,12,14
    ,16,18);
    REFYLRHEWINELP-UHFFFAOYSA-N    		 CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate
    7047 5QU
    ZINC000584905303    		 1 C19 H19 F2 N5 O S InChI=1S/C19H19F2N5OS/c1-
    9-18(10(2)27-26-9)17-5-16
    (25-19(22)28-17)13-3-12(1
    4(20)4-15(13)21)11-6-23-8
    -24-7-11/h3-4,6-8,16-17,1
    9,25H,5,22H2,1-2H3/t16-,1
    7-,19+/m0/s1;
    QXXCXVMLHLDXDN-JENIJYKNSA-N    		 Cc1c(c(on1)C)C2CC(NC(S2)N)c3cc(c(cc3F)F)
    c4cncnc4; Cc1c(c(on1)C)[C@@H]2C[C@H](N[C
    @H](S2)N)c3cc(c(cc3F)F)c4cncnc4; Cc1onc(
    C)c1[CH]2C[CH](N[CH](N)S2)c3cc(c(F)cc3F)
    c4cncnc4; Cc1onc(C)c1[C@@H]2C[C@H](N[C@@
    H](N)S2)c3cc(c(F)cc3F)c4cncnc4    		 (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine
    7048 5QV
    CHEMBL3427251
    ZINC000221395115    		 1 C20 H19 F2 N5 O S InChI=1S/C20H19F2N5OS/c1-
    10-18(11(2)28-27-10)17-6-
    20(3,26-19(23)29-17)14-4-
    13(15(21)5-16(14)22)12-7-
    24-9-25-8-12/h4-5,7-9,17H
    ,6H2,1-3H3,(H2,23,26)/t17
    -,20-/m0/s1;
    UWUREBMKVJWTPP-PXNSSMCTSA-N    		 Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3cc(c(
    F)cc3F)c4cncnc4; Cc1c(c(on1)C)[C@@H]2C[C
    @@](N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4;
    Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)c3cc(c(cc3
    F)F)c4cncnc4; Cc1onc(C)c1[C@@H]2C[C@](C)
    (N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4    		 (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
    7049 5QW
    ZINC000029957584    		 2 C17 H23 N3 O3 S InChI=1S/C17H23N3O3S/c1-1
    2(20-5-7-23-8-6-20)11-18-
    17(22)13-2-3-15-14(10-13)
    19-16(21)4-9-24-15/h2-3,1
    0,12H,4-9,11H2,1H3,(H,18,
    22)(H,19,21)/t12-/m0/s1;
    MNYMDWGPOVDYSU-LBPRGKRZSA-N    		 C[CH](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC
    3; C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3
    CCOCC3; CC(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)
    N3CCOCC3; C[C@@H](CNC(=O)c1ccc2c(c1)NC(=
    O)CCS2)N3CCOCC3    		 ~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide
    7050 5QX
    CHEMBL3819561
    ZINC000058436763    		 1 C9 H10 N2 O InChI=1S/C9H10N2O/c1-11-8
    -5-3-2-4-7(8)10-6-9(11)12
    /h2-5,10H,6H2,1H3;
    JFWAVAHCZRTHLM-UHFFFAOYSA-N    		 CN1c2ccccc2NCC1=O; CN1C(=O)CNc2ccccc12 1-methyl-3,4-dihydroquinoxalin-2-one
    7051 5QY
    CHEMBL3818285
    ZINC000003883660    		 1 C9 H10 N2 O InChI=1S/C9H10N2O/c1-6-9(
    12)11-8-5-3-2-4-7(8)10-6/
    h2-6,10H,1H3,(H,11,12)/t6
    -/m0/s1;
    BEAJCHFCYQOFGS-LURJTMIESA-N    		 C[C@@H]1Nc2ccccc2NC1=O; C[C@H]1C(=O)Nc2c
    cccc2N1; C[CH]1Nc2ccccc2NC1=O; CC1C(=O)N
    c2ccccc2N1    		 (3~{S})-3-methyl-3,4-dihydro-1~{H}-quinoxalin-2-one
    7052 5QZ
    CHEMBL5169432    		 1 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c1-24
    (2)21(26)17-7-3-5-15(11-1
    7)16-6-4-8-18(12-16)25-20
    (14-9-10-14)19(13-23-25)2
    2(27)28/h3-8,11-14H,9-10H
    2,1-2H3,(H,27,28);
    HPTUBKDOPRIRSX-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3c(c(cn3)
    C(=O)O)C4CC4; CN(C)C(=O)c1cccc(c1)c2cccc
    (c2)n3ncc(C(O)=O)c3C4CC4    		 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
    7053 5R0
    CHEMBL93746
    ZINC000000388305    		 0 C11 H14 O2 InChI=1S/C11H14O2/c1-11(2
    ,3)9-6-4-8(5-7-9)10(12)13
    /h4-7H,1-3H3,(H,12,13);
    KDVYCTOWXSLNNI-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(O)=O; CC(C)(C)c1ccc(
    cc1)C(=O)O    		 4-~{tert}-butylbenzoic acid
    7054 5R1
    CHEMBL1230435
    ZINC000058638560    		 1 C21 H21 N3 O6 InChI=1S/C21H21N3O6/c1-27
    -15-7-11(5-6-13(15)21(25)
    26)18-20(22)23-10-14(24-1
    8)12-8-16(28-2)19(30-4)17
    (9-12)29-3/h5-10H,1-4H3,(
    H2,22,23)(H,25,26);
    QYMUPWSODGEMOO-UHFFFAOYSA-N    		 COc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3
    )OC)OC)OC)N; COc1cc(cc(OC)c1OC)c2cnc(N)c
    (n2)c3ccc(C(O)=O)c(OC)c3; O=C(O)c1ccc(cc
    1OC)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3    		 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid
    7055 5R2
    ZINC000263621256    		 2 C37 H50 N6 O9 S InChI=1S/C37H50N6O9S/c1-6
    -26-32(39-29-18-23(50-5)1
    4-17-27(29)38-26)51-24-19
    -30-31(44)41-37(34(46)42-
    53(48,49)25-15-16-25)20-2
    2(37)12-10-8-7-9-11-13-28
    (33(45)43(30)21-24)40-35(
    47)52-36(2,3)4/h10,12,14,
    17-18,22,24-25,28,30H,6-9
    ,11,13,15-16,19-21H2,1-5H
    3,(H,40,47)(H,41,44)(H,42
    ,46)/b12-10+/t22-,24+,28-
    ,30-,37+/m0/s1;
    YCYCBCSJYGZXLL-GTGBOCSISA-N    		 CCc1nc2ccc(OC)cc2nc1O[C@@H]3C[C@@H]4N(C3
    )C(=O)[C@H](CCCCC/C=C/[C@H]5C[C@]5(NC4=O
    )C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C;
    CCc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC
    5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C)C(=
    O)NS(=O)(=O)C6CC6; CCc1nc2ccc(OC)cc2nc1O
    [CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C
    [C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)
    OC(C)(C)C; CCc1c(nc2cc(ccc2n1)OC)O[C@@H]
    3C[C@H]4C(=O)N[C@@]5(C[C@@H]5/C=C/CCCCC[
    C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(
    =O)(=O)C6CC6    		 2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate;
    MK-5172 P1-P3 macrocyclic analogue
    7056 5R3 0 C41 H55 N17 O8 InChI=1S/C41H55N17O8/c1-5
    3(2)17-8-12-42-31(59)9-13
    -46-39(64)35-51-29(23-57(
    35)6)49-32(60)10-14-45-38
    (63)28-20-26(22-56(28)5)4
    8-41(66)36-52-30(24-58(36
    )7)50-33(61)11-15-44-37(6
    2)27-19-25(21-55(27)4)47-
    40(65)34-43-16-18-54(34)3
    /h16,18-24H,8-15,17H2,1-7
    H3,(H,42,59)(H,44,62)(H,4
    5,63)(H,46,64)(H,47,65)(H
    ,48,66)(H,49,60)(H,50,61);
    ULZCDJHHLGRVCB-UHFFFAOYSA-N    		 CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O
    )c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=
    O)c5nccn5C)cn4C)cn3C)cn2C)cn1C; Cn1ccnc1
    C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n
    3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)Nc5cn(c
    (n5)C(=O)NCCC(=O)NCCCN(C)C)C)C    		 ~{N}-[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazole-2-carboxamide
    7057 5R4 6 C24 H24 Cl N5 O4 InChI=1S/C24H24ClN5O4/c1-
    14(31)29(8-3-5-15-4-2-6-1
    6(10-15)23(26)34)12-17-11
    -19(21(33)20(17)32)30-9-7
    -18-22(25)27-13-28-24(18)
    30/h2,4,6-7,9-10,13,17,19
    -21,32-33H,8,11-12H2,1H3,
    (H2,26,34)/t17-,19-,20-,2
    1+/m1/s1;
    AHVJTPYPUIHNLS-WLRLJWMZSA-N    		 CC(=O)N(CC#Cc1cccc(c1)C(=O)N)CC2CC(C(C2O
    )O)n3ccc4c3ncnc4Cl; CC(=O)N(CC#Cc1cccc(c
    1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc
    4c(Cl)ncnc34; NC(=O)c1cccc(c1)C#CCN(CC1C
    C(C(O)C1O)n1ccc2c1ncnc2Cl)C(C)=O; CC(=O)
    N(CC#Cc1cccc(c1)C(=O)N)C[C@H]2C[C@H]([C@
    @H]([C@@H]2O)O)n3ccc4c3ncnc4Cl; CC(=O)N(
    CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H]
    (O)[C@@H]2O)n3ccc4c(Cl)ncnc34    		 3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide
    7058 5R5
    CHEMBL440577
    ZINC000019230192    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c1-8-4(7
    )3(5)2-6/h3,6H,2,5H2,1H3/
    t3-/m0/s1;
    ANSUDRATXSJBLY-VKHMYHEASA-N    		 COC(=O)[C@@H](N)CO; NC(C(=O)OC)CO; COC(=
    O)[CH](N)CO; COC(=O)[C@H](CO)N; COC(=O)C
    (CO)N    		 methyl L-serinate;
    methyl (2~{S})-2-azanyl-3-oxidanyl-propanoate
    7059 5R6
    ZINC000584905175    		 8 C35 H41 N O14 InChI=1S/C35H41NO14/c1-12
    -27(39)18(38)10-20(47-12)
    48-19-11-34(2,45)26(33(44
    )46-6)13-7-14-23(29(41)22
    (13)19)30(42)24-17(37)8-1
    5-31(25(24)28(14)40)49-21
    -9-16(36(4)5)32(43)35(15,
    3)50-21/h7-8,12,16,18-21,
    26-27,32,37-39,41,43,45H,
    9-11H2,1-6H3/t12-,16-,18-
    ,19-,20-,21+,26-,27-,32-,
    34-,35+/m0/s1;
    CRWWSIJFHVGVFW-PDUKGOLSSA-N    		 COC(=O)[CH]1c2cc3C(=O)c4c5O[CH]6C[CH]([C
    H](O)[C](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[CH
    ](C[C]1(C)O)O[CH]7C[CH](O)[CH](O)[CH](C)
    O7)N(C)C; CC1C(C(CC(O1)OC2CC(C(c3c2c(c4c
    (c3)C(=O)c5c(c(cc6c5OC7CC(C(C6(O7)C)O)N(
    C)C)O)C4=O)O)C(=O)OC)(C)O)O)O; COC(=O)[C
    @@H]1c2cc3C(=O)c4c5O[C@H]6C[C@@H]([C@H](
    O)[C@](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[C@H]
    (C[C@]1(C)O)O[C@H]7C[C@H](O)[C@@H](O)[C@
    H](C)O7)N(C)C; C[C@H]1[C@@H]([C@H](C[C@@
    H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C
    (=O)c5c(c(cc6c5O[C@H]7C[C@@H]([C@@H]([C@
    @]6(O7)C)O)N(C)C)O)C4=O)O)C(=O)OC)(C)O)O
    )O    		 Nogalamycin RO
    7060 5R7
    ZINC000263620964    		 4 C15 H26 N4 O6 S2 InChI=1S/C15H26N4O6S2/c1-
    7-12(11(6-20)8(2)21)19-13
    (15(22)23)14(7)26-10-3-9(
    17-5-10)4-18-27(16,24)25/
    h6-12,14,17-18,21H,3-5H2,
    1-2H3,(H,22,23)(H2,16,24,
    25)/t7-,8-,9+,10+,11-,12-
    ,14-/m1/s1;
    RBKUPZPTQNSPAV-QZOCKBNKSA-N    		 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](
    C)O)C(=O)O)S[C@H]2C[C@H](NC2)CNS(=O)(=O)
    N; CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(
    N)(=O)=O)C1)C2C; C[C@@H](O)[C@@H](C=O)[C
    @@H]1N=C([C@H](S[C@@H]2CN[C@H](CN[S](N)(
    =O)=O)C2)[C@@H]1C)C(O)=O; C[CH](O)[CH](C
    =O)[CH]1N=C([CH](S[CH]2CN[CH](CN[S](N)(=
    O)=O)C2)[CH]1C)C(O)=O; CC1C(C(=NC1C(C=O)
    C(C)O)C(=O)O)SC2CC(NC2)CNS(=O)(=O)N    		 (2~{S},3~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(sulfamoylamino)meth yl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
    Doripenem(open form, pyrroline tautomer form 3, SP3 connection to Thio as R isomer)
    7061 5R8
    CHEMBL3763993
    ZINC000020217521    		 2 C14 H23 N3 InChI=1S/C14H23N3/c1-16-7
    -2-8-17(10-9-16)12-14-5-3
    -13(11-15)4-6-14/h3-6H,2,
    7-12,15H2,1H3;
    AQLZGQUKWNQYPH-UHFFFAOYSA-N    		 CN1CCCN(CC1)Cc2ccc(cc2)CN; CN1CCCN(CC1)C
    c2ccc(CN)cc2    		 [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
    7062 5R9
    CHEMBL3765077    		 2 C16 H21 N3 InChI=1S/C16H21N3/c1-18-8
    -3-9-19(11-10-18)13-14-5-
    6-16-15(12-14)4-2-7-17-16
    /h2,4-7,12H,3,8-11,13H2,1
    H3;
    DIQRHBUDTKMUNJ-UHFFFAOYSA-N    		 CN1CCCN(CC1)Cc2ccc3ncccc3c2; CN1CCCN(CC1
    )Cc2ccc3c(c2)cccn3    		 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
    7063 5RA
    CHEMBL3763540
    ZINC000224229848    		 2 C27 H37 N5 InChI=1S/C27H37N5/c1-29-1
    1-3-13-31(17-15-29)21-23-
    5-8-25(9-6-23)27-10-7-24(
    19-26(27)20-28)22-32-14-4
    -12-30(2)16-18-32/h5-10,1
    9H,3-4,11-18,21-22H2,1-2H
    3;
    MJTWJYMXCDQAOT-UHFFFAOYSA-N    		 CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)C
    C4)cc3C#N; CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(
    cc3C#N)CN4CCCN(CC4)C    		 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
    7064 5RB
    CHEMBL5194960    		 1 C31 H34 N6 O3 InChI=1S/C31H34N6O3/c1-3-
    8-23-12-4-5-14-36(23)30(3
    8)22-11-6-9-20(15-22)21-1
    0-7-13-24(16-21)37-29(27(
    18-32-37)31(39)40)26-17-2
    5(26)28-19-35(2)34-33-28/
    h6-7,9-11,13,15-16,18-19,
    23,25-26H,3-5,8,12,14,17H
    2,1-2H3,(H,39,40)/t23-,25
    -,26-/m1/s1;
    ZESJVQYWCZXRPG-LGPLSSKUSA-N    		 CCC[C@@H]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3
    )n4c(c(cn4)C(=O)O)[C@@H]5C[C@H]5c6cn(nn6
    )C; CCCC1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)
    n4c(c(cn4)C(=O)O)C5CC5c6cn(nn6)C; CCC[CH
    ]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4ncc(C
    (O)=O)c4[CH]5C[CH]5c6cn(C)nn6; CCC[C@@H]
    1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4ncc(C(
    O)=O)c4[C@@H]5C[C@H]5c6cn(C)nn6    		 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid
    7065 5RC
    ZINC000146732244    		 1 C20 H20 F5 N5 O S InChI=1S/C20H20F5N5OS/c1-
    2-14-11(12-8-28-30-9-10(2
    0(23,24)25)7-27-17(12)30)
    6-15(32-14)18(31)29-16-13
    (26)4-3-5-19(16,21)22/h6-
    9,13,16H,2-5,26H2,1H3,(H,
    29,31)/t13-,16-/m1/s1;
    QXXZIVGTJXYLQO-CZUORRHYSA-N    		 CCc1c(cc(s1)C(=O)NC2C(CCCC2(F)F)N)c3cnn4
    c3ncc(c4)C(F)(F)F; CCc1sc(cc1c2cnn3cc(cn
    c23)C(F)(F)F)C(=O)N[CH]4[CH](N)CCCC4(F)F
    ; CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O
    )N[C@@H]4[C@H](N)CCCC4(F)F; CCc1c(cc(s1)
    C(=O)N[C@@H]2[C@@H](CCCC2(F)F)N)c3cnn4c3
    ncc(c4)C(F)(F)F    		 ~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
    7066 5RD 1 C11 H18 N2 O2 S InChI=1S/C11H18N2O2S/c1-2
    -3-8-13-9-10-4-6-11(7-5-1
    0)16(12,14)15/h4-7,13H,2-
    3,8-9H2,1H3,(H2,12,14,15);
    RHYZDWOMWDFYOA-UHFFFAOYSA-N    		 CCCCNCc1ccc(cc1)S(=O)(=O)N; CCCCNCc1ccc(
    cc1)[S](N)(=O)=O    		 4-(butylaminomethyl)benzenesulfonamide
    7067 5RE
    CHEMBL4061928
    ZINC000584905209    		 1 C25 H25 F N2 O3 InChI=1S/C25H25FN2O3/c1-1
    7(20-7-3-2-4-8-20)27-25(3
    1)23(15-18-10-12-21(26)13
    -11-18)28-24(30)16-19-6-5
    -9-22(29)14-19/h2-14,17,2
    3,29H,15-16H2,1H3,(H,27,3
    1)(H,28,30)/t17-,23-/m0/s
    1;
    FYIWCUFRBHMEBW-SBUREZEXSA-N    		 C[C@@H](c1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)
    F)NC(=O)Cc3cccc(c3)O; C[C@H](NC(=O)[C@H]
    (Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc
    3; CC(c1ccccc1)NC(=O)C(Cc2ccc(cc2)F)NC(=
    O)Cc3cccc(c3)O; C[CH](NC(=O)[CH](Cc1ccc(
    F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3    		 (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
    7068 5RF
    CHEMBL4089982
    ZINC000584905340    		 1 C26 H27 Br N2 O3 InChI=1S/C26H27BrN2O3/c1-
    18(20-8-4-3-5-9-20)28-26(
    31)24(17-21-10-6-7-11-23(
    21)27)29-25(30)16-19-12-1
    4-22(32-2)15-13-19/h3-15,
    18,24H,16-17H2,1-2H3,(H,2
    8,31)(H,29,30)/t18-,24-/m
    0/s1;
    ZFUNKFOMZPXBEZ-UUOWRZLLSA-N    		 C[C@@H](c1ccccc1)NC(=O)[C@H](Cc2ccccc2Br
    )NC(=O)Cc3ccc(cc3)OC; COc1ccc(CC(=O)N[CH
    ](Cc2ccccc2Br)C(=O)N[CH](C)c3ccccc3)cc1;
    COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)
    N[C@@H](C)c3ccccc3)cc1; CC(c1ccccc1)NC(=
    O)C(Cc2ccccc2Br)NC(=O)Cc3ccc(cc3)OC    		 (2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
    7069 5RG
    CHEMBL4585642
    ZINC000000165667    		 5 C7 H6 F N O2 InChI=1S/C7H6FNO2/c8-4-1-
    2-6(9)5(3-4)7(10)11/h1-3H
    ,9H2,(H,10,11);
    FPQMGQZTBWIHDN-UHFFFAOYSA-N    		 c1cc(c(cc1F)C(=O)O)N; Nc1ccc(F)cc1C(O)=O
    ; O=C(O)c1cc(F)ccc1N    		 2-amino-5-fluorobenzoic acid
    7070 5RH
    CHEMBL411729
    DB16766
    ZINC000003932776    		 3 C29 H37 N O5 InChI=1S/C29H37NO5/c1-18-
    9-7-13-22(31)15-16-25(32)
    35-29-23(14-8-10-18)27(33
    )20(3)19(2)26(29)24(30-28
    (29)34)17-21-11-5-4-6-12-
    21/h4-6,8,11-12,14-16,18-
    19,22-24,26-27,31,33H,3,7
    ,9-10,13,17H2,1-2H3,(H,30
    ,34)/b14-8+,16-15+/t18-,1
    9-,22-,23+,24+,26+,27-,29
    -/m1/s1;
    GBOGMAARMMDZGR-TYHYBEHESA-N    		 C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H]
    (/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](
    NC3=O)Cc4ccccc4)C)O)O; C[C@@H]1CCC[C@@H]
    (O)\C=C\C(=O)O[C@]23[C@@H](/C=C/C1)[C@H]
    (O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)N
    C3=O; CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C
    )C(C2C(NC3=O)Cc4ccccc4)C)O)O; C[CH]1CCC[
    CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(
    =C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O    		 Cytochalasin B
    7071 5RI
    CHEMBL2409605
    ZINC000096273894    		 1 C20 H22 N6 O4 InChI=1S/C20H22N6O4/c1-21
    -18(27)13-7-5-6-8-14(13)2
    5-20-23-11-22-19(26-20)24
    -12-9-15(28-2)17(30-4)16(
    10-12)29-3/h5-11H,1-4H3,(
    H,21,27)(H2,22,23,24,25,2
    6);
    UQGQBHYGCQYHMP-UHFFFAOYSA-N    		 CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)O
    C)OC)OC; O=C(c3c(Nc1ncnc(n1)Nc2cc(OC)c(O
    C)c(OC)c2)cccc3)NC; CNC(=O)c1ccccc1Nc2nc
    nc(Nc3cc(OC)c(OC)c(OC)c3)n2    		 N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide
    7072 5RJ 1 C23 H23 N3 O4 InChI=1S/C23H23N3O4/c1-13
    -6-3-4-7-15(13)12-26-23(3
    0)20-14(2)16(10-11-17(20)
    24-25-26)22(29)21-18(27)8
    -5-9-19(21)28/h3-4,6-7,10
    -11,18,21,27H,5,8-9,12H2,
    1-2H3/t18-,21+/m0/s1;
    WGYHEGBXADFJIU-GHTZIAJQSA-N    		 Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH
    ]4[CH](O)CCCC4=O; Cc1ccccc1CN2C(=O)c3c(c
    (ccc3N=N2)C(=O)C4C(CCCC4=O)O)C; Cc1ccccc
    1CN2C(=O)c3c(c(ccc3N=N2)C(=O)[C@@H]4[C@H
    ](CCCC4=O)O)C; Cc1ccccc1CN2N=Nc3ccc(c(C)
    c3C2=O)C(=O)[C@@H]4[C@@H](O)CCCC4=O    		 5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one
    7073 5RK 2 C25 H30 N2 O5 InChI=1S/C25H30N2O5/c1-16
    -11-19(23-3-2-10-32-23)8-
    9-20(16)26-12-17-4-6-18(7
    -5-17)13-27-14-22(29)25(3
    1)24(30)21(27)15-28/h2-11
    ,21-22,24-26,28-31H,12-15
    H2,1H3/t21-,22+,24-,25-/m
    1/s1;
    KMBXDPSROWUABB-PEISPCAHSA-N    		 Cc1cc(ccc1NCc2ccc(cc2)CN3C[C@@H]([C@H]([
    C@@H]([C@H]3CO)O)O)O)c4ccco4; OCC1C(O)C(
    O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1
    ; Cc1cc(ccc1NCc2ccc(cc2)CN3CC(C(C(C3CO)O
    )O)O)c4ccco4; Cc1cc(ccc1NCc2ccc(CN3C[CH]
    (O)[CH](O)[CH](O)[CH]3CO)cc2)c4occc4; Cc
    1cc(ccc1NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@
    H](O)[C@H]3CO)cc2)c4occc4    		 (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    7074 5RL
    CHEMBL416288
    DB16927
    ZINC000000155525    		 1 C17 H17 N O2 InChI=1S/C17H17NO2/c1-18-
    8-7-10-3-2-4-12-15(10)13(
    18)9-11-5-6-14(19)17(20)1
    6(11)12/h2-6,13,19-20H,7-
    9H2,1H3/t13-/m0/s1;
    VMWNQDUVQKEIOC-ZDUSSCGKSA-N    		 CN1CCc2cccc3c2[CH]1Cc4ccc(O)c(O)c34; CN1
    CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O; CN1CCc2c
    ccc3c2[C@@H]1Cc4ccc(O)c(O)c34    		 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol;
    Apomorphine
    7075 5RM
    CHEMBL603830
    DB01647
    ZINC000003791675    		 2 C14 H19 N O4 InChI=1S/C14H19NO4/c1-4-7
    -18-12-8-10(5-6-11(12)17-
    3)14(2)9-15-13(16)19-14/h
    5-6,8H,4,7,9H2,1-3H3,(H,1
    5,16)/t14-/m0/s1;
    PCCPERGCFKIYIS-AWEZNQCLSA-N    		 CCCOc1cc(ccc1OC)[C@]2(C)CNC(=O)O2; CCCOc
    1cc(ccc1OC)C2(CNC(=O)O2)C; CCCOc1cc(ccc1
    OC)[C@@]2(CNC(=O)O2)C; CCCOc1cc(ccc1OC)[
    C]2(C)CNC(=O)O2    		 (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one;
    (R)-MESOPRAM
    7076 5RN
    CHEMBL553944
    ZINC000000335859    		 2 C10 H9 N O InChI=1S/C10H9NO/c1-7(12)
    9-6-11-10-5-3-2-4-8(9)10/
    h2-6,11H,1H3;
    VUIMBZIZZFSQEE-UHFFFAOYSA-N    		 CC(=O)c1c[nH]c2ccccc12; CC(=O)c1c[nH]c2c
    1cccc2    		 1-(1~{H}-indol-3-yl)ethanone
    7077 5RO
    CHEMBL3817859
    ZINC000021982353    		 1 C11 H11 N O InChI=1S/C11H11NO/c1-7-4-
    3-5-9-10(8(2)13)6-12-11(7
    )9/h3-6,12H,1-2H3;
    LJRVPYJAWOKMGL-UHFFFAOYSA-N    		 Cc1cccc2c1[nH]cc2C(=O)C; CC(=O)c1c[nH]c2
    c(C)cccc12    		 1-(7-methyl-1~{H}-indol-3-yl)ethanone
    7078 5RP
    ZINC000001532567    		 72 C5 H11 O8 P InChI=1S/C5H11O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h4-6,8-9H,1-2H2,(H2,10,
    11,12)/t4-,5+/m1/s1;
    FNZLKVNUWIIPSJ-UHNVWZDZSA-N    		 OCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O; C(
    C(C(C(=O)CO)O)O)OP(=O)(O)O; OCC(=O)[CH](
    O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O)C
    (O)C(=O)CO; C([C@H]([C@H](C(=O)CO)O)O)OP
    (=O)(O)O    		 RIBULOSE-5-PHOSPHATE
    7079 5RQ
    CHEMBL5199314    		 1 C28 H37 N3 O3 InChI=1S/C28H37N3O3/c1-2-
    3-10-23-12-6-15-30(23)27(
    32)22-9-4-7-20(16-22)21-8
    -5-11-24(17-21)31-26(19-1
    3-14-19)25(18-29-31)28(33
    )34/h5,8,11,17-20,22-23H,
    2-4,6-7,9-10,12-16H2,1H3,
    (H,33,34)/t20-,22+,23-/m1
    /s1;
    UHBPMQISVQNVGD-AKIFATBCSA-N    		 CCCC[C@@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c
    3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5; CCCC[CH
    ]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4
    ncc(C(O)=O)c4C5CC5; CCCC[C@@H]1CCCN1C(=O
    )[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=
    O)c4C5CC5; CCCCC1CCCN1C(=O)C2CCCC(C2)c3c
    ccc(c3)n4c(c(cn4)C(=O)O)C5CC5    		 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
    7080 5RS
    ZINC000263620939    		 6 C36 H52 N6 O9 S InChI=1S/C36H52N6O9S/c1-1
    0-20-18-36(20,32(45)41-52
    (47,48)23-13-14-23)40-29(
    43)27-17-22(50-30-24(11-2
    )37-25-15-12-21(49-9)16-2
    6(25)38-30)19-42(27)31(44
    )28(34(3,4)5)39-33(46)51-
    35(6,7)8/h12,15-16,20,22-
    23,27-28H,10-11,13-14,17-
    19H2,1-9H3,(H,39,46)(H,40
    ,43)(H,41,45)/t20-,22-,27
    +,28-,36-/m1/s1;
    QHOOZSSNIATKFV-ZCNUFEDYSA-N    		 CCc1c(nc2cc(ccc2n1)OC)OC3CC(N(C3)C(=O)C(
    C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4CC)
    C(=O)NS(=O)(=O)C5CC5; CCc1c(nc2cc(ccc2n1
    )OC)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(
    C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4
    CC)C(=O)NS(=O)(=O)C5CC5; CC[CH]1C[C]1(NC
    (=O)[CH]2C[CH](CN2C(=O)[CH](NC(=O)OC(C)(
    C)C)C(C)(C)C)Oc3nc4cc(OC)ccc4nc3CC)C(=O)
    N[S](=O)(=O)C5CC5; CC[C@@H]1C[C@]1(NC(=O
    )[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C
    )(C)C)C(C)(C)C)Oc3nc4cc(OC)ccc4nc3CC)C(=
    O)N[S](=O)(=O)C5CC5    		 ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate;
    MK-5172 linear analogue
    7081 5RT
    CHEMBL3793914
    ZINC000584905274    		 2 C25 H22 F3 N3 O3 S2 InChI=1S/C25H22F3N3O3S2/c
    1-29-13-11-19-21(29)6-2-8
    -23(19)36(33,34)31(16-25(
    26,27)28)18-9-10-20-17(15
    -18)5-3-12-30(20)24(32)22
    -7-4-14-35-22/h2,4,6-11,1
    3-15H,3,5,12,16H2,1H3;
    MGKISJPOEOHZCS-UHFFFAOYSA-N    		 Cn1ccc2c1cccc2S(=O)(=O)N(CC(F)(F)F)c3ccc
    4c(c3)CCCN4C(=O)c5cccs5; Cn1ccc2c1cccc2[
    S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(
    =O)c5sccc5    		 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
    7082 5RU
    CHEMBL3359162
    ZINC000004650662    		 3 C12 H10 F N5 O S InChI=1S/C12H10FN5OS/c13-
    7-4-2-1-3-6(7)5-20-12-15-
    8-9(17-12)16-11(14)18-10(
    8)19/h1-4H,5H2,(H4,14,15,
    16,17,18,19);
    DBXBVKPIQPXRBY-UHFFFAOYSA-N    		 c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)
    F; NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1    		 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
    7083 5RV
    CHEMBL3818695
    ZINC000584905314    		 5 C13 H10 N6 O S InChI=1S/C13H10N6OS/c14-5
    -7-3-1-2-4-8(7)6-21-13-16
    -9-10(18-13)17-12(15)19-1
    1(9)20/h1-4H,6H2,(H4,15,1
    6,17,18,19,20);
    UBLPQTIVHIXXSM-UHFFFAOYSA-N    		 c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)
    C#N; NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C
    #N    		 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
    7084 5RW
    CHEMBL3819104
    ZINC000004778918    		 13 C12 H10 F N5 O S InChI=1S/C12H10FN5OS/c13-
    7-3-1-6(2-4-7)5-20-12-15-
    8-9(17-12)16-11(14)18-10(
    8)19/h1-4H,5H2,(H4,14,15,
    16,17,18,19);
    IPIQHVUANDTQPN-UHFFFAOYSA-N    		 NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3; c
    1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F    		 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
    7085 5RX
    CHEMBL276808
    ZINC000004133984    		 3 C12 H10 Cl N5 O S InChI=1S/C12H10ClN5OS/c13
    -7-3-1-6(2-4-7)5-20-12-15
    -8-9(17-12)16-11(14)18-10
    (8)19/h1-4H,5H2,(H4,14,15
    ,16,17,18,19);
    MVZVAYOBERRXEC-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1;
    c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Cl    		 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
    7086 5RY
    CHEMBL3819281
    ZINC000584905216    		 3 C13 H9 F N6 O S InChI=1S/C13H9FN6OS/c14-8
    -3-6(4-15)1-2-7(8)5-22-13
    -17-9-10(19-13)18-12(16)2
    0-11(9)21/h1-3H,5H2,(H4,1
    6,17,18,19,20,21);
    GEUVDHJEINQZML-UHFFFAOYSA-N    		 c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=
    N3)N; NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C
    (=O)N1    		 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile
    7087 5RZ
    CHEMBL3818894
    ZINC000584905284    		 2 C13 H10 Br N5 O2 S InChI=1S/C13H10BrN5O2S/c1
    4-7-3-1-6(2-4-7)8(20)5-22
    -13-16-9-10(18-13)17-12(1
    5)19-11(9)21/h1-4H,5H2,(H
    4,15,16,17,18,19,21);
    NIDWVLLSHNTXJV-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3
    )N)Br; NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)
    nc2C(=O)N1    		 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one
    7088 5S4
    ZINC000263620737    		 2 C16 H33 N4 O8 P InChI=1S/C16H33N4O8P/c1-1
    0(2)12(17)14(23)20-8-7-18
    -11(21)5-6-19-15(24)13(22
    )16(3,4)9-28-29(25,26)27/
    h10,12-13,22H,5-9,17H2,1-
    4H3,(H,18,21)(H,19,24)(H,
    20,23)(H2,25,26,27)/t12-,
    13-/m0/s1;
    MFHZIFARQCIIMR-STQMWFEESA-N    		 CC(C)[CH](N)C(=O)NCCNC(=O)CCNC(=O)[CH](O
    )C(C)(C)CO[P](O)(O)=O; CC(C)C(C(=O)NCCNC
    (=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N; CC
    (C)[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C
    (C)(C)COP(=O)(O)O)O)N; CC(C)[C@H](N)C(=O
    )NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(O)=O    		 [(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
    7089 5S5
    CHEMBL3798254
    ZINC000584905249    		 4 C23 H27 N3 O3 InChI=1S/C23H27N3O3/c1-15
    -11-22(28-4)16(2)10-19(15
    )13-24-14-21(18-8-6-5-7-9
    -18)25-23(27)20-12-17(3)2
    9-26-20/h5-12,21,24H,13-1
    4H2,1-4H3,(H,25,27)/t21-/
    m1/s1;
    JWARISOWNKYPRB-OAQYLSRUSA-N    		 Cc1cc(c(cc1OC)C)CNC[C@H](c2ccccc2)NC(=O)
    c3cc(on3)C; COc1cc(C)c(CNC[C@@H](NC(=O)c
    2cc(C)on2)c3ccccc3)cc1C; Cc1cc(c(cc1OC)C
    )CNCC(c2ccccc2)NC(=O)c3cc(on3)C; COc1cc(
    C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccccc3)cc
    1C    		 ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide
    7090 5S6
    ZINC000584905188    		 4 C26 H29 N3 O4 InChI=1S/C26H29N3O4/c1-17
    -13-25(32-4)18(2)12-22(17
    )15-27-16-24(28-26(31)23-
    14-19(3)33-29-23)21-9-7-2
    0(8-10-21)6-5-11-30/h7-10
    ,12-14,24,27,30H,11,15-16
    H2,1-4H3,(H,28,31)/t24-/m
    1/s1;
    DNHSLHQHJBUNLI-XMMPIXPASA-N    		 COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3
    ccc(cc3)C#CCO)cc1C; COc1cc(C)c(CNC[CH](N
    C(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C; Cc
    1cc(c(cc1OC)C)CNC[C@H](c2ccc(cc2)C#CCO)N
    C(=O)c3cc(on3)C; Cc1cc(c(cc1OC)C)CNCC(c2
    ccc(cc2)C#CCO)NC(=O)c3cc(on3)C    		 ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
    7091 5S7
    ZINC000584905297    		 1 C11 H16 N6 O3 S InChI=1S/C11H16N6O3S/c1-2
    1-2-4-6(18)7(19)10(20-4)1
    7-3-14-5-8(12)15-11(13)16
    -9(5)17/h3-4,6-7,10,18-19
    H,2H2,1H3,(H4,12,13,15,16
    )/t4-,6-,7-,10-/m1/s1;
    POSHIZZVLUQFIQ-KQYNXXCUSA-N    		 CSCC1C(C(C(O1)n2cnc3c2nc(nc3N)N)O)O; CSC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)
    nc(N)nc23; CSC[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2nc(nc3N)N)O)O; CSC[CH]1O[CH](
    [CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23    		 (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol;
    2-amino-5'-deoxy-5'-(methylthio)adenosine
    7092 5S8
    ZINC000584905157    		 1 C23 H27 N3 O5 S2 InChI=1S/C23H27N3O5S2/c1-
    14-21(32-23(24-14)25-22(2
    8)15-5-3-4-6-15)16-7-12-1
    9(31-2)20(13-16)33(29,30)
    26-17-8-10-18(27)11-9-17/
    h7-13,15,26-27,29-30H,3-6
    H2,1-2H3,(H,24,25,28);
    CBCKCOMPEQUVAG-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC(=O)C2CCCC2)c3ccc(c(c3)S(Nc
    4ccc(cc4)O)(O)O)OC; COc1ccc(cc1[S](O)(O)
    Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C    		 ~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
    7093 5S9
    CHEMBL3818519
    ZINC000001429182    		 1 C11 H9 F2 N3 O InChI=1S/C11H9F2N3O/c1-16
    -10(4-5-14-16)11(17)15-9-
    3-2-7(12)6-8(9)13/h2-6H,1
    H3,(H,15,17);
    IHVMTGWVPFOMFY-UHFFFAOYSA-N    		 Cn1nccc1C(=O)Nc2ccc(F)cc2F; Cn1c(ccn1)C(
    =O)Nc2ccc(cc2F)F    		 ~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide
    7094 5SA 0 C31 H53 N O23 InChI=1/C31H53NO23/c1-7-1
    3(16(39)22(45)29(49-7)54-
    26-11(5-35)50-28(48)21(44
    )19(26)42)32-9-2-8(3-33)2
    5(18(41)14(9)37)53-31-24(
    47)20(43)27(12(6-36)52-31
    )55-30-23(46)17(40)15(38)
    10(4-34)51-30/h2,7,9-48H,
    3-6H2,1H3/t7-,9+,10-,11-,
    12-,13-,14+,15-,16+,17+,1
    8-,19-,20-,21-,22-,23-,24
    -,25-,26-,27-,28+,29-,30-
    ,31-/m1/s1;
    JUCZMZWYUIRMPL-NPPSNIQKBQ    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O
    [CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO)
    [CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)
    [CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](
    O)[CH]3O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)
    O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)
    CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO; C[C@@H
    ]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C
    @H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[
    C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[C@@H]4
    [C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5
    [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)
    O)CO; C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H
    ](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O
    )[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@
    H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[
    C@H]3O; O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O
    )OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC
    (CO)C(O)C(O)C4O)C(O)C5O)CO    		 ACARBOSE DERIVED PENTASACCHARIDE;
    7095 5SB
    ZINC000032541482    		 1 C14 H12 N4 O InChI=1S/C14H12N4O/c1-9(1
    9)18-13-5-4-11(10-7-16-17
    -8-10)12-3-2-6-15-14(12)1
    3/h2-8H,1H3,(H,16,17)(H,1
    8,19);
    QUBRUQFHLRIPBK-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13; CC(=O
    )Nc1ccc(c2c1nccc2)c3c[nH]nc3    		 ~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide
    7096 5SC
    CHEMBL249334
    DB07179
    ZINC000024931709    		 1 C19 H16 Br N5 O InChI=1S/C19H16BrN5O/c1-1
    3-5-2-3-7-15(13)17-9-18(2
    5-19(23-17)16(20)11-22-25
    )21-10-14-6-4-8-24(26)12-
    14/h2-9,11-12,21H,10H2,1H
    3;
    DXUJQXZHHGJMFM-UHFFFAOYSA-N    		 Cc1ccccc1c2cc(n3c(n2)c(cn3)Br)NCc4ccc[n+
    ](c4)[O-]; [O-][n+]1cccc(c1)CNc2cc(nc3c(
    Br)cnn23)c4ccccc4C; Cc1ccccc1c2cc(NCc3cc
    c[n+]([O-])c3)n4ncc(Br)c4n2    		 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
    7097 5SD
    CHEMBL1230438
    DB01561
    ZINC000003881403    		 5 C19 H28 O2 InChI=1S/C19H28O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12,14-16H,3-11
    H2,1-2H3/t12-,14-,15-,16-
    ,18-,19-/m0/s1;
    RAJWOBJTTGJROA-WZNAKSSCSA-N    		 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC
    [C@]4([C@H]3CCC4=O)C; O=C3CC4CCC2C1C(C(=
    O)CC1)(CCC2C4(C)CC3)C; C[C@]12CCC(=O)C[C
    @@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC
    C4=O; CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)
    C; C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4
    (C)[CH]3CCC4=O    		 5ALPHA-ANDROSTAN-3,17-DIONE
    7098 5SE 0 C10 H16 N3 O7 P Se InChI=1S/C10H16N3O7PSe/c1
    -22-7-3-13(10(15)12-9(7)1
    1)8-2-5(14)6(20-8)4-19-21
    (16,17)18/h3,5-6,8,14H,2,
    4H2,1H3,(H2,11,12,15)(H2,
    16,17,18)/t5-,6+,8+/m0/s1;
    NLUQHLNACKOXLS-SHYZEUOFSA-N    		 C[Se]C1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H
    ](O2)COP(=O)(O)O)O; C[Se]C1=CN(C(=O)N=C1
    N)C2CC(C(O2)COP(=O)(O)O)O; C[Se]C1=CN([C
    H]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=
    C1N; C[Se]C1=CN([C@H]2C[C@H](O)[C@@H](CO
    [P](O)(O)=O)O2)C(=O)N=C1N; O=P(O)(O)OCC2
    OC(N1C(=O)N=C(N)C([Se]C)=C1)CC2O    		 2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosphate)
    7099 5SF
    CHEMBL3545376
    DB12147
    ZINC000168520308    		 2 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c1-17
    (2)26-8-9-31(20-10-21(32-
    4)13-22(11-20)33-5)19-6-7
    -23-24(12-19)29-25(15-27-
    23)18-14-28-30(3)16-18/h6
    -7,10-17,26H,8-9H2,1-5H3;
    OLAHOMJCDNXHFI-UHFFFAOYSA-N    		 CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c
    4cc(cc(c4)OC)OC; COc1cc(OC)cc(c1)N(CCNC(
    C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4    		 ~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine
    7100 5SG
    CHEMBL57481
    ZINC000000404427    		 1 C9 H7 N O InChI=1S/C9H7NO/c11-9-3-1
    -2-7-6-10-5-4-8(7)9/h1-6,
    11H;
    CSNXUYRHPXGSJD-UHFFFAOYSA-N    		 Oc1cccc2cnccc12; c1cc2cnccc2c(c1)O isoquinolin-5-ol
    7101 5SH
    CHEMBL109074
    ZINC000000967333    		 3 C11 H9 N InChI=1S/C11H9N/c1-2-4-10
    (5-3-1)11-6-8-12-9-7-11/h
    1-9H;
    JVZRCNQLWOELDU-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccncc2 4-phenylpyridine
    7102 5SI
    ZINC000098208525    		 2 C15 H20 N O12 P3 S InChI=1S/C15H20NO12P3S/c1
    -9-2-3-11-10(6-9)4-5-16(1
    5(11)32)14-7-12(17)13(26-
    14)8-25-30(21,22)28-31(23
    ,24)27-29(18,19)20/h2-6,1
    2-14,17H,7-8H2,1H3,(H,21,
    22)(H,23,24)(H2,18,19,20)
    /t12-,13+,14+/m0/s1;
    HHAKTXADNAZKDV-BFHYXJOUSA-N    		 Cc1ccc2c(c1)C=CN(C2=S)[C@H]3C[C@@H]([C@H
    ](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)
    O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N
    2C(=S)c1c(cc(cc1)C)C=C2)CC3O; Cc1ccc2c(c
    1)C=CN(C2=S)C3CC(C(O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; Cc1ccc2C(=S)N(C=Cc2c1)[CH
    ]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)O3; Cc1ccc2C(=S)N(C=Cc2c1)[C@
    H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O3    		 2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione
    7103 5SJ
    ZINC000072313746    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-3-
    17-12(16)8-4-5-9-10(6-8)1
    4-11(15)7(2)13-9/h4-7,13H
    ,3H2,1-2H3,(H,14,15)/t7-/
    m1/s1;
    MLLYUWSDLZJMSV-SSDOTTSWSA-N    		 CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](N2)C; CCO
    C(=O)c1ccc2c(c1)NC(=O)C(N2)C; CCOC(=O)c1
    ccc2N[C@H](C)C(=O)Nc2c1; CCOC(=O)c1ccc2N
    [CH](C)C(=O)Nc2c1    		 ethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H}-quinoxaline-6-carboxylate
    7104 5SK
    ZINC000000309579    		 1 C14 H17 N5 InChI=1S/C14H17N5/c1-4-9(
    2)15-13-14-18-17-10(3)19(
    14)12-8-6-5-7-11(12)16-13
    /h5-9H,4H2,1-3H3,(H,15,16
    )/t9-/m1/s1;
    NPOOPJOEQAWGNZ-SECBINFHSA-N    		 CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13; CCC(C)
    Nc1c2nnc(n2c3ccccc3n1)C; CC[C@@H](C)Nc1c
    2nnc(n2c3ccccc3n1)C; CC[C@@H](C)Nc1nc2cc
    ccc2n3c(C)nnc13    		 ~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
    7105 5SL
    ZINC000035792598    		 4 C20 H21 N7 O InChI=1S/C20H21N7O/c1-12-
    2-4-13(5-3-12)8-17-25-20(
    28-27-17)14-6-7-15(9-14)2
    4-18-16-10-23-26-19(16)22
    -11-21-18/h2-5,10-11,14-1
    5H,6-9H2,1H3,(H2,21,22,23
    ,24,26)/t14-,15-/m0/s1;
    JTKNIJDRSHYXLX-GJZGRUSLSA-N    		 Cc1ccc(Cc2noc(n2)[C@H]3CC[C@@H](C3)Nc4nc
    nc5[nH]ncc45)cc1; Cc1ccc(Cc2noc(n2)[CH]3
    CC[CH](C3)Nc4ncnc5[nH]ncc45)cc1; Cc1ccc(
    cc1)Cc2nc(on2)[C@H]3CC[C@@H](C3)Nc4c5cn[
    nH]c5ncn4; Cc1ccc(cc1)Cc2nc(on2)C3CCC(C3
    )Nc4c5cn[nH]c5ncn4    		 ~{N}-[(1~{S},3~{S})-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
    7106 5SM
    CHEMBL3545350
    ZINC000118695150    		 4 C16 H13 F3 N4 InChI=1S/C16H13F3N4/c1-10
    -20-4-5-23(10)9-13-6-12(8
    -21-22-13)11-2-3-15(17)14
    (7-11)16(18)19/h2-8,16H,9
    H2,1H3;
    BOVUHBFXPNLTKF-UHFFFAOYSA-N    		 Cc1nccn1Cc2cc(cnn2)c3ccc(c(c3)C(F)F)F; C
    c1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F    		 5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
    7107 5SN
    ZINC000000971285    		 1 C12 H11 N3 InChI=1S/C12H11N3/c1-8-7-
    12-14-13-9(2)15(12)11-6-4
    -3-5-10(8)11/h3-7H,1-2H3;
    UZKVTJNMCRNIDU-UHFFFAOYSA-N    		 Cc1cc2nnc(n2c3c1cccc3)C; Cc1cc2nnc(C)n2c
    3ccccc13    		 1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
    7108 5SO 2 C30 H48 O8 InChI=1S/C30H48O8/c1-15(2
    )18-10-11-30(6)12-20-17(1
    3-34-7)8-9-19(20)16(3)23(
    31)27(22(18)30)37-28-25(3
    3)24(32)26-21(36-28)14-35
    -29(4,5)38-26/h12,15-17,1
    9,21,23-28,31-33H,8-11,13
    -14H2,1-7H3/b20-12-/t16-,
    17-,19+,21-,23-,24-,25-,2
    6-,27-,28+,30-/m1/s1;
    LOAPHXVWCJVEPY-FNWYVXGSSA-N    		 CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C5C(
    O4)COC(O5)(C)C)O)O)C(C)C)C)COC; COC[CH]1
    CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4CO
    C(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(CC[C]5(C
    )C=C12)C(C)C; C[C@@H]1[C@@H]\2CC[C@@H](/
    C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@H]4
    [C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)(C)C)
    O)O)C(C)C)C)COC; COC[C@H]/1CC[C@H]2[C@@H
    ](C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]4COC(C
    )(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(CC[C@]5(
    C)\C=C/12)C(C)C    		 Fusicoccin A-THF derivative
    7109 5SP
    DB04034
    ZINC000030320708    		 9 C5 H11 O8 P InChI=1S/C5H11O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h4-6,8-9H,1-2H2,(H2,10,
    11,12)/t4-,5-/m1/s1;
    FNZLKVNUWIIPSJ-RFZPGFLSSA-N    		 O=P(OCC(O)C(O)C(=O)CO)(O)O; C(C(C(C(=O)C
    O)O)O)OP(=O)(O)O; OCC(=O)[CH](O)[CH](O)C
    O[P](O)(O)=O; OCC(=O)[C@@H](O)[C@H](O)CO
    [P](O)(O)=O; C([C@H]([C@@H](C(=O)CO)O)O)
    OP(=O)(O)O    		 5-O-phosphono-D-xylulose;
    D-xylulose 5-phosphate
    7110 5SQ
    ZINC000217753153    		 0 C17 H17 N5 O4 InChI=1S/C17H17N5O4/c18-1
    3(6-11-7-19-9-20-11)16-21
    -14(17(26)22(16)8-15(24)2
    5)5-10-1-3-12(23)4-2-10/h
    1-5,7,9,13,23H,6,8,18H2,(
    H,19,20)(H,24,25)/b14-5-/
    t13-/m0/s1;
    FIDPOCJZDAHCBZ-FGFBTAOXSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)[C@H](Cc3c[nH]
    cn3)N)CC(=O)O)O; N[CH](Cc1c[nH]cn1)C2=NC
    (=Cc3ccc(O)cc3)C(=O)N2CC(O)=O; c1cc(ccc1
    C=C2C(=O)N(C(=N2)C(Cc3c[nH]cn3)N)CC(=O)O
    )O; N[C@@H](Cc1c[nH]cn1)C2=NC(=C\c3ccc(O
    )cc3)/C(=O)N2CC(O)=O    		 2-[2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
    GREEN CHROMOPHORE (HIS-TYR-GLY)
    7111 5SR 4 C13 H18 N4 O9 P2 S InChI=1S/C13H18N4O9P2S/c1
    -7-10(3-4-25-28(23,24)26-
    27(20,21)22)29-12(13(18)1
    9)17(7)6-9-5-15-8(2)16-11
    (9)14/h5H,3-4,6H2,1-2H3,(
    H5-,14,15,16,18,19,20,21,
    22,23,24);
    SXXTZHDPRYKKAS-UHFFFAOYSA-N    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)O)CCOP(=
    O)(O)OP(=O)(O)[O-]; Cc1ncc(C[n+]2c(C)c(C
    CO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(
    N)n1    		 [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
    7112 5SS
    CHEMBL3780324    		 1 C28 H31 N5 O2 InChI=1S/C28H31N5O2/c29-1
    7-19-6-8-20(9-7-19)27(34)
    31-26(14-18-4-2-1-3-5-18)
    25-16-22(12-13-30-25)21-1
    0-11-24-23(15-21)28(35)33
    -32-24/h1-5,10-13,15-16,1
    9-20,26H,6-9,14,17,29H2,(
    H,31,34)(H2,32,33,35)/t19
    -,20-,26-/m0/s1;
    OTOUCEKJIQXXLM-DYLHXGEVSA-N    		 NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccc
    cc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4; c1ccc
    (cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)c(n[nH
    ]4)O)NC(=O)C5CCC(CC5)CN; c1ccc(cc1)CC(c2
    cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CC
    C(CC5)CN; NC[CH]1CC[CH](CC1)C(=O)N[CH](C
    c2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4    		 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
    7113 5ST
    CHEMBL3781788    		 1 C29 H34 N4 O3 InChI=1S/C29H34N4O3/c1-36
    -29(35)32-25-13-11-22(12-
    14-25)24-15-16-31-26(18-2
    4)27(17-20-5-3-2-4-6-20)3
    3-28(34)23-9-7-21(19-30)8
    -10-23/h2-6,11-16,18,21,2
    3,27H,7-10,17,19,30H2,1H3
    ,(H,32,35)(H,33,34)/t21-,
    23-,27-/m0/s1;
    YAJFVXIHHOXQOV-MYIHVTGJSA-N    		 COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccc
    cc3)NC(=O)C4CCC(CC4)CN; COC(=O)Nc1ccc(cc
    1)c2ccnc(c2)C(Cc3ccccc3)NC(=O)C4CCC(CC4)
    CN; COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3
    ccccc3)NC(=O)[CH]4CC[CH](CN)CC4; COC(=O)
    Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(
    =O)[C@H]4CC[C@H](CN)CC4    		 methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
    7114 5SU
    CHEMBL3781319
    ZINC000115471865    		 1 C31 H26 Cl N7 O3 InChI=1S/C31H26ClN7O3/c1-
    42-31(41)35-26-11-7-22(8-
    12-26)23-15-16-33-27(19-2
    3)28(17-21-5-3-2-4-6-21)3
    6-30(40)14-9-24-18-25(32)
    10-13-29(24)39-20-34-37-3
    8-39/h2-16,18-20,28H,17H2
    ,1H3,(H,35,41)(H,36,40)/b
    14-9+/t28-/m0/s1;
    ZBUQQUJRHVSUJI-CWBDRXANSA-N    		 COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccc
    cc3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; COC(
    =O)Nc1ccc(cc1)c2ccnc(c2)C(Cc3ccccc3)NC(=
    O)C=Cc4cc(ccc4n5cnnn5)Cl; COC(=O)Nc1ccc(
    cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)C=Cc4
    cc(Cl)ccc4n5cnnn5; COC(=O)Nc1ccc(cc1)c2c
    cnc(c2)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(C
    l)ccc4n5cnnn5    		 methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
    7115 5SV
    ZINC000263620598    		 10 C30 H54 N5 O7 P InChI=1S/C30H54N5O7P/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-16-17-18-19-20-40
    -43(38,39)41-21-24-26(36)
    27(37)30(42-24)35-23-34-2
    5-28(31)32-22-33-29(25)35
    /h22-24,26-27,30,36-37H,2
    -21H2,1H3,(H,38,39)(H2,31
    ,32,33)/t24-,26-,27-,30-/
    m1/s1;
    JFYKNVSLLXBVHG-BQOYKFDPSA-N    		 CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CCCC
    CCCCCCCCCCCCCCCCO[P](O)(=O)OC[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCC
    CCCCCCCCCCCCCCCCCOP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)O; CCCCCCCCCCCCCCCCCCCCO
    P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
    7116 5SW
    CHEMBL3823478
    ZINC000575448880    		 4 C20 H23 N3 O3 InChI=1S/C20H23N3O3/c1-22
    (2)11-17-18(25-4)8-13(9-1
    9(17)26-5)16-12-23(3)20(2
    4)15-10-21-7-6-14(15)16/h
    6-10,12H,11H2,1-5H3;
    RBUYFHLQNPJMQM-UHFFFAOYSA-N    		 CN1C=C(c2ccncc2C1=O)c3cc(c(c(c3)OC)CN(C)
    C)OC; COc1cc(cc(OC)c1CN(C)C)C2=CN(C)C(=O
    )c3cnccc23    		 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one
    7117 5SY
    ZINC000584905168    		 1 C19 H22 O9 InChI=1S/C19H22O9/c1-10(2
    1)26-17-16(15(22)14(8-20)
    28-19(17)24-2)25-9-12-7-1
    1-5-3-4-6-13(11)27-18(12)
    23/h3-7,14-17,19-20,22H,8
    -9H2,1-2H3/t14-,15+,16+,1
    7-,19+/m1/s1;
    CHNUXPKWFBMLRQ-RDHIYWLCSA-N    		 CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCC2=Cc3
    ccccc3OC2=O)[C@H]1OC(C)=O; CC(=O)OC1C(C(
    C(OC1OC)CO)O)OCC2=Cc3ccccc3OC2=O; CC(=O)
    O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)
    O)OCC2=Cc3ccccc3OC2=O; CO[CH]1O[CH](CO)[
    CH](O)[CH](OCC2=Cc3ccccc3OC2=O)[CH]1OC(C
    )=O    		 [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate
    7118 5SZ
    CHEMBL3786495
    ZINC000139906557    		 1 C20 H15 F N6 O2 InChI=1S/C20H15FN6O2/c1-1
    1-8-17(29-25-11)13-9-15(2
    1)19-24-23-18(27(19)10-13
    )12(2)26-7-5-16-14(20(26)
    28)4-3-6-22-16/h3-10,12H,
    1-2H3/t12-/m1/s1;
    MUXVJMKIENAXGE-GFCCVEGCSA-N    		 Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)N4C=Cc5c(c
    ccn5)C4=O)F; Cc1cc(on1)c2cc(c3nnc(n3c2)[
    C@@H](C)N4C=Cc5c(cccn5)C4=O)F; C[CH](N1C
    =Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c
    5; C[C@@H](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(
    cc4F)c5onc(C)c5    		 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
    7119 5T0
    ZINC000263621134    		 1 C20 H31 N3 O InChI=1S/C20H31N3O/c1-21-
    16-18-4-7-19(8-5-18)22-14
    -10-17(11-15-22)6-9-20(24
    )23-12-2-3-13-23/h4-5,7-8
    ,17,21H,2-3,6,9-16H2,1H3;
    VOLHWJLFFDGPRY-UHFFFAOYSA-N    		 CNCc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3 3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one
    7120 5T1
    CHEMBL3785909
    DB15639
    ZINC000144562400    		 1 C23 H22 F N7 O3 InChI=1S/C23H22FN7O3/c1-1
    4(30-5-4-20-18(23(30)32)9
    -17(11-25-20)34-7-6-33-3)
    21-27-28-22-19(24)8-15(13
    -31(21)22)16-10-26-29(2)1
    2-16/h4-5,8-14H,6-7H2,1-3
    H3/t14-/m1/s1;
    DWHXUGDWKAIASB-CQSZACIVSA-N    		 C[C@H](c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc
    5c(cc(cn5)OCCOC)C4=O; CC(c1nnc2n1cc(cc2F
    )c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O;
    COCCOc1cnc2C=CN([C@H](C)c3nnc4n3cc(cc4F)
    c5cnn(C)c5)C(=O)c2c1; COCCOc1cnc2C=CN([C
    H](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c
    1    		 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
    7121 5T2
    CHEMBL153843
    ZINC000001912572    		 2 C20 H16 F3 N3 O InChI=1S/C20H16F3N3O/c21-
    20(22,23)15-4-3-5-16(12-1
    5)26-19(27)17-6-1-2-7-18(
    17)25-13-14-8-10-24-11-9-
    14/h1-12,25H,13H2,(H,26,2
    7);
    BLAFVGLBBOPRLP-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)Nc2cccc(c2)C(F)(F)F)NCc3
    ccncc3; FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc
    3ccncc3)c1    		 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    7122 5T3 0 C11 H24 N2 O2 InChI=1S/C11H24N2O2/c1-4-
    13(9(2)3)8-6-5-7-10(12)11
    (14)15/h9-10H,4-8,12H2,1-
    3H3,(H,14,15)/t10-/m0/s1;
    OTXXVURLCXYYLN-JTQLQIEISA-N    		 CCN(CCCC[CH](N)C(O)=O)C(C)C; NC(CCCCN(C(
    C)C)CC)C(=O)O; CCN(CCCCC(C(=O)O)N)C(C)C;
    CCN(CCCC[C@@H](C(=O)O)N)C(C)C; CCN(CCCC
    [C@H](N)C(O)=O)C(C)C    		 N~6~-ethyl-N~6~-propan-2-yl-L-lysine
    7123 5T4
    ZINC000263620405    		 2 C15 H23 N5 O InChI=1S/C15H23N5O/c21-15
    (20-8-1-2-9-20)18-12-13-4
    -10-19(11-5-13)14-16-6-3-
    7-17-14/h3,6-7,13H,1-2,4-
    5,8-12H2,(H,18,21);
    FCFQJWMZANDTQL-UHFFFAOYSA-N    		 O=C(NCC1CCN(CC1)c2ncccn2)N3CCCC3; c1cnc(
    nc1)N2CCC(CC2)CNC(=O)N3CCCC3    		 ~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
    7124 5T5
    ZINC000584905152    		 2 C19 H16 Cl F2 N3 O3 InChI=1S/C19H16ClF2N3O3/c
    20-12-5-10(7-24-8-12)16(2
    6)14-6-15(14)19(9-27-18(2
    3)25-19)11-1-3-13(4-2-11)
    28-17(21)22/h1-5,7-8,14-1
    5,17H,6,9H2,(H2,23,25)/t1
    4-,15-,19-/m1/s1;
    AVRZQFKBYKMVDH-SPYBWZPUSA-N    		 NC1=N[C@@](CO1)([C@@H]2C[C@H]2C(=O)c3cnc
    c(Cl)c3)c4ccc(OC(F)F)cc4; NC1=N[C](CO1)(
    [CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)
    F)cc4; c1cc(ccc1C2(COC(=N2)N)C3CC3C(=O)c
    4cc(cnc4)Cl)OC(F)F; c1cc(ccc1[C@]2(COC(=
    N2)N)[C@@H]3C[C@H]3C(=O)c4cc(cnc4)Cl)OC(
    F)F    		 [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
    7125 5T6
    ZINC000118524959    		 1 C22 H18 Cl F2 N3 O2 InChI=1S/C22H18ClF2N3O2/c
    1-13-7-17(5-6-19(13)30-20
    (24)25)22(12-29-21(26)28-
    22)16-4-2-3-14(8-16)15-9-
    18(23)11-27-10-15/h2-11,2
    0H,12H2,1H3,(H2,26,28)/t2
    2-/m0/s1;
    UQLVXWKMSVKVGL-QFIPXVFZSA-N    		 Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c
    3)c4cncc(Cl)c4; Cc1cc(ccc1OC(F)F)[C@]2(C
    OC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl; Cc1cc(c
    cc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cn
    cc(Cl)c4; Cc1cc(ccc1OC(F)F)C2(COC(=N2)N)
    c3cccc(c3)c4cc(cnc4)Cl    		 (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine
    7126 5T7
    ZINC000143823950    		 1 C18 H17 Cl F2 N4 O2 InChI=1S/C18H17ClF2N4O2/c
    1-17(18(20,21)8-27-16(22)
    25-17)12-6-11(12)15(26)24
    -13-4-2-3-9-5-10(19)7-23-
    14(9)13/h2-5,7,11-12H,6,8
    H2,1H3,(H2,22,25)(H,24,26
    )/t11-,12-,17-/m1/s1;
    FPQSTKSVKJAHKE-PSTGCABASA-N    		 C[C@@]1(N=C(N)OCC1(F)F)[C@@H]2C[C@H]2C(=
    O)Nc3cccc4cc(Cl)cnc34; C[C]1(N=C(N)OCC1(
    F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34;
    C[C@]1(C(COC(=N1)N)(F)F)[C@@H]2C[C@H]2C
    (=O)Nc3cccc4c3ncc(c4)Cl; CC1(C(COC(=N1)N
    )(F)F)C2CC2C(=O)Nc3cccc4c3ncc(c4)Cl    		 (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
    7127 5T8
    ZINC000143167102    		 1 C20 H19 Cl N4 O InChI=1S/C20H19ClN4O/c1-2
    0(12-26-11-18(22)25-20)14
    -5-3-6-16(9-14)24-17-7-2-
    4-13-8-15(21)10-23-19(13)
    17/h2-10,24H,11-12H2,1H3,
    (H2,22,25)/t20-/m0/s1;
    MISZEAYFRRVHET-FQEVSTJZSA-N    		 C[C@]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)c
    nc34)c2; C[C]1(COCC(=N1)N)c2cccc(Nc3cccc
    4cc(Cl)cnc34)c2; C[C@]1(COCC(=N1)N)c2ccc
    c(c2)Nc3cccc4c3ncc(c4)Cl; CC1(COCC(=N1)N
    )c2cccc(c2)Nc3cccc4c3ncc(c4)Cl    		 (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
    7128 5T9 1 C25 H29 Cl2 N5 O5 S InChI=1S/C25H29Cl2N5O5S/c
    1-37-16-3-4-20(18(27)8-16
    )38(35,36)17-9-19(22(33)3
    1-24(12-28)6-7-24)32(11-1
    7)23(34)25(13-29-14-25)21
    -5-2-15(26)10-30-21/h2-5,
    8,10,12,17,19,28-29,35-36
    H,6-7,9,11,13-14H2,1H3,(H
    ,31,33)/b28-12-/t17-,19+/
    m1/s1;
    FIOCGZWDGDSHLA-LPHCSBGTSA-N    		 COc1ccc(c(c1)Cl)S(C2CC(N(C2)C(=O)C3(CNC3
    )c4ccc(cn4)Cl)C(=O)NC5(CC5)C=N)(O)O; [H]
    /N=C\C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)
    C3(CNC3)c4ccc(cn4)Cl)S(c5ccc(cc5Cl)OC)(O
    )O; COc1ccc(c(Cl)c1)[S](O)(O)[C@@H]2C[C@
    H](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)N
    C5(CC5)C=N; COc1ccc(c(Cl)c1)[S](O)(O)[CH
    ]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C
    (=O)NC5(CC5)C=N    		 (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
    7129 5TA
    ZINC000584905179    		 2 C24 H20 Cl N3 O3 InChI=1S/C24H20ClN3O3/c25
    -23-19(6-3-11-27-23)10-9-
    17-4-1-7-20(12-17)28-15-2
    2(31-24(28)29)16-30-21-8-
    2-5-18(13-21)14-26/h1-8,1
    1-13,22H,14-16,26H2/t22-/
    m0/s1;
    DALBYXAUBIFWAM-QFIPXVFZSA-N    		 NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#C
    c4cccnc4Cl)c1; c1cc(cc(c1)OCC2CN(C(=O)O2
    )c3cccc(c3)C#Cc4cccnc4Cl)CN; c1cc(cc(c1)
    OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc
    4Cl)CN; NCc1cccc(OC[C@@H]2CN(C(=O)O2)c3c
    ccc(c3)C#Cc4cccnc4Cl)c1    		 (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one
    7130 5TB
    ZINC000263620411    		 1 C20 H31 N3 O InChI=1S/C20H31N3O/c1-21-
    15-18-7-10-19(11-8-18)22-
    13-4-14-23(16-22)20(24)12
    -9-17-5-2-3-6-17/h7-8,10-
    11,17,21H,2-6,9,12-16H2,1
    H3;
    FGLHMHLKBALILM-UHFFFAOYSA-N    		 CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3 3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one
    7131 5TC
    ZINC000263620585    		 1 C27 H34 N4 O InChI=1S/C27H34N4O/c28-20
    -23-4-9-26(10-5-23)31-18-
    14-22(15-19-31)8-13-27(32
    )29-21-24-6-11-25(12-7-24
    )30-16-2-1-3-17-30/h4-7,9
    -12,22H,1-3,8,13-19,21H2,
    (H,29,32);
    JAVRLGIYSMGJKK-UHFFFAOYSA-N    		 O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc
    3)N4CCCCC4; c1cc(ccc1CNC(=O)CCC2CCN(CC2)
    c3ccc(cc3)C#N)N4CCCCC4    		 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide
    7132 5TD
    ZINC000263620274    		 1 C19 H25 N3 O InChI=1S/C19H25N3O/c20-15
    -17-3-6-18(7-4-17)21-13-9
    -16(10-14-21)5-8-19(23)22
    -11-1-2-12-22/h3-4,6-7,16
    H,1-2,5,8-14H2;
    BLOJSAYUWXASOD-UHFFFAOYSA-N    		 c1cc(ccc1C#N)N2CCC(CC2)CCC(=O)N3CCCC3; O
    =C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3    		 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile
    7133 5TE
    ZINC000065665496    		 1 C19 H28 N2 O InChI=1S/C19H28N2O/c22-19
    (12-11-16-7-2-3-8-16)20-1
    7-9-6-10-18(15-17)21-13-4
    -1-5-14-21/h6,9-10,15-16H
    ,1-5,7-8,11-14H2,(H,20,22
    );
    ICGIQDRKVXQXTR-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCCCC2)NC(=O)CCC3CCCC3; O=C
    (CCC1CCCC1)Nc2cccc(c2)N3CCCCC3    		 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide
    7134 5TF
    CHEMBL2431816
    ZINC000095920537    		 1 C17 H19 N7 InChI=1S/C17H19N7/c1-10(2
    )20-14-6-7-15-21-22-17(24
    (15)23-14)11(3)13-9-19-16
    -12(13)5-4-8-18-16/h4-11H
    ,1-3H3,(H,18,19)(H,20,23)
    /t11-/m0/s1;
    PUIUZHJXBDSQEZ-NSHDSACASA-N    		 CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn
    4; n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)
    C; C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(c
    c4)NC(C)C; CC(C)Nc1ccc2nnc([C@@H](C)c3c[
    nH]c4ncccc34)n2n1; CC(C)Nc1ccc2nnc([CH](
    C)c3c[nH]c4ncccc34)n2n1    		 (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
    7135 5TG
    ZINC000263620580    		 1 C25 H39 N3 O3 InChI=1S/C25H39N3O3/c1-25
    (2,3)31-24(30)26(4)19-21-
    7-10-22(11-8-21)27-17-13-
    20(14-18-27)9-12-23(29)28
    -15-5-6-16-28/h7-8,10-11,
    20H,5-6,9,12-19H2,1-4H3;
    IWVJBZLBIWIKGF-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)C
    CC(=O)N3CCCC3; CN(Cc1ccc(cc1)N2CCC(CC2)C
    CC(=O)N3CCCC3)C(=O)OC(C)(C)C    		 ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate
    7136 5TH
    ZINC000584905293    		 1 C6 H12 O10 S2 InChI=1S/C6H12O10S2/c7-1-
    2-4(15-17-10)3(8)5(6(9)14
    -2)16-18(11,12)13/h2-10H,
    1H2,(H,11,12,13)/t2-,3+,4
    -,5-,6+/m1/s1;
    OPPADQYGDDCNPC-RXRWUWDJSA-N    		 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)OSO)O; OC
    [CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[
    CH]1OSO; OC[C@H]1O[C@H](O)[C@H](O[S](O)(
    =O)=O)[C@@H](O)[C@@H]1OSO; C([C@@H]1[C@H
    ]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)O)
    OSO)O    		 [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate;
    [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate
    7137 5TI 3 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-20
    -10-7-5-9(6-8-10)3-2-4-11
    -12(17)15-14(19)16-13(11)
    18/h2-8H,1H3,(H2,15,16,17
    ,18,19);
    IXYLVJHFJKDHRM-UHFFFAOYSA-N    		 COc1ccc(\C=C\C=C2C(=O)NC(=O)NC2=O)cc1; C
    Oc1ccc(C=CC=C2C(=O)NC(=O)NC2=O)cc1; COc1
    ccc(cc1)C=CC=C2C(=O)NC(=O)NC2=O    		 5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
    7138 5TJ
    ZINC000584905281    		 2 C6 H12 O10 S2 InChI=1S/C6H12O10S2/c7-1-
    2-4(15-17-10)5(16-18(11,1
    2)13)3(8)6(9)14-2/h2-10H,
    1H2,(H,11,12,13)/t2-,3-,4
    -,5-,6+/m1/s1;
    MQAJXHKPMARBQJ-UKFBFLRUSA-N    		 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[S](O)(
    =O)=O)[C@@H]1OSO; C([C@@H]1[C@H]([C@@H](
    [C@H]([C@H](O1)O)O)OS(=O)(=O)O)OSO)O; OC
    [CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[
    CH]1OSO; C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)
    OSO)O    		 [(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate;
    [(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate
    7139 5TK
    ZINC000584905272    		 0 C6 H12 O7 S InChI=1S/C6H12O7S/c7-1-2-
    5(13-14-11)3(8)4(9)6(10)1
    2-2/h2-11H,1H2/t2-,3-,4-,
    5-,6+/m1/s1;
    LYKOPFRBCNKSPJ-UKFBFLRUSA-N    		 C(C1C(C(C(C(O1)O)O)O)OSO)O; OC[C@H]1O[C@
    H](O)[C@H](O)[C@@H](O)[C@@H]1OSO; OC[CH]
    1O[CH](O)[CH](O)[CH](O)[CH]1OSO; C([C@@H
    ]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)OSO)
    O    		 (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-oxidanylsulfanyloxy-oxane-2,3,4-triol;
    (2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-oxidanylsulfanyloxy-oxane-2,3,4-triol
    7140 5TL
    CHEMBL397008
    ZINC000028703777    		 13 C19 H17 N3 O3 S InChI=1S/C19H17N3O3S/c20-
    18-16(13-6-8-15(9-7-13)26
    (22,24)25)10-14(11-17(18)
    19(21)23)12-4-2-1-3-5-12/
    h1-11H,20H2,(H2,21,23)(H2
    ,22,24,25);
    IVJPEEHVYKDQEO-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(c(c(c2)C(=O)N)N)c3ccc(cc3
    )S(=O)(=O)N; NC(=O)c1cc(cc(c1N)c2ccc(cc2
    )[S](N)(=O)=O)c3ccccc3    		 2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide
    7141 5TM
    ZINC000584905145    		 0 C6 H12 O10 S2 InChI=1S/C6H12O10S2/c7-1-
    2-3(8)4(15-17-10)5(6(9)14
    -2)16-18(11,12)13/h2-10H,
    1H2,(H,11,12,13)/t2-,3-,4
    +,5-,6+/m1/s1;
    AAAMJICHKUQUOZ-DVKNGEFBSA-N    		 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OSO)O)O; OC
    [CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](OSO
    )[CH]1O; OC[C@H]1O[C@H](O)[C@H](O[S](O)(
    =O)=O)[C@@H](OSO)[C@@H]1O; C([C@@H]1[C@H
    ]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS
    O)O)O    		 [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate;
    [(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate
    7142 5TN
    ZINC000038377704    		 1 C26 H32 O4 InChI=1S/C26H32O4/c1-6-13
    -30-23-16-21-20(25(2,3)11
    -12-26(21,4)5)15-19(23)18
    -14-17(7-9-22(18)27)8-10-
    24(28)29/h7-10,14-16,27H,
    6,11-13H2,1-5H3,(H,28,29)
    /b10-8+;
    DJVKZKGDIQNPRJ-CSKARUKUSA-N    		 CCCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(
    C)CCC2(C)C; O=C(O)\C=C\c3cc(c1c(OCCC)cc2
    c(c1)C(CCC2(C)C)(C)C)c(O)cc3; CCCOc1cc2c
    (cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C
    ; CCCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C
    (CCC2(C)C)(C)C; CCCOc1cc2c(cc1c3cc(\C=C\
    C(O)=O)ccc3O)C(C)(C)CCC2(C)C    		 (2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
    7143 5TO
    CHEMBL4069377
    ZINC000005897026    		 2 C12 H21 N O InChI=1S/C12H21NO/c14-12(
    13-9-3-4-10-13)8-7-11-5-1
    -2-6-11/h11H,1-10H2;
    QNSQANVPHXTUQU-UHFFFAOYSA-N    		 C1CCC(C1)CCC(=O)N2CCCC2; O=C(CCC1CCCC1)N
    2CCCC2    		 3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one
    7144 5TP
    ZINC000098208526    		 0 C11 H16 N2 O S InChI=1S/C11H16N2OS/c14-1
    0(11-13-7-8-15-11)5-4-9-3
    -1-2-6-12-9/h7-9,12H,1-6H
    2/t9-/m1/s1;
    PJAJLCKKKBOBSB-SECBINFHSA-N    		 O=C(c1nccs1)CCC2NCCCC2; O=C(CC[CH]1CCCCN
    1)c2sccn2; O=C(CC[C@H]1CCCCN1)c2sccn2; c
    1csc(n1)C(=O)CCC2CCCCN2; c1csc(n1)C(=O)C
    C[C@H]2CCCCN2    		 3-[(2R)-piperidin-2-yl]-1-(1,3-thiazol-2-yl)propan-1-one
    7145 5TQ 1 C16 H17 F N2 O3 InChI=1S/C16H17FN2O3/c17-
    10-3-4-11-12(8-10)16(22)1
    8-14-5-7-19(9-13(11)14)6-
    1-2-15(20)21/h3-4,8H,1-2,
    5-7,9H2,(H,18,22)(H,20,21
    );
    HXURHTYUPWDBOT-UHFFFAOYSA-N    		 c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)CCCC(=O)O;
    OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2    		 4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid
    7146 5TR
    ZINC000263621085    		 1 C55 H91 O4 P InChI=1S/C55H91O4P/c1-45(
    2)23-13-24-46(3)25-14-26-
    47(4)27-15-28-48(5)29-16-
    30-49(6)31-17-32-50(7)33-
    18-34-51(8)35-19-36-52(9)
    37-20-38-53(10)39-21-40-5
    4(11)41-22-42-55(12)43-44
    -59-60(56,57)58/h23,25,27
    ,29,31,33,35,37,39,41,43H
    ,13-22,24,26,28,30,32,34,
    36,38,40,42,44H2,1-12H3,(
    H2,56,57,58)/b46-25+,47-2
    7+,48-29+,49-31-,50-33+,5
    1-35-,52-37+,53-39+,54-41
    +,55-43+;
    UFPHFKCTOZIAFY-ZUPWODLNSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=
    CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C
    )C)C)C)C)C)C)C)C)C; CC(=CCC/C(=C/CC/C(=C
    /CC/C(=C/CC/C(=C\CC/C(=C/CC/C(=C\CC/C(=C
    /CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)
    /C)/C)/C)/C)/C)/C)/C)/C)/C)C; CC(C)=CCCC
    (C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC
    (C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[
    P](O)(O)=O; CC(C)=CCC\C(C)=C\CC\C(C)=C\C
    C\C(C)=C\CC\C(C)=C/CC/C(C)=C/CC\C(C)=C/C
    C\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C
    O[P](O)(O)=O    		 [(2~{E},6~{E},10~{E},14~{E},18~{Z},22~{E},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate;
    Undecaprenyl phosphate
    7147 5TS
    ZINC000098208527    		 0 C7 H5 N O4 S2 InChI=1S/C7H5NO4S2/c9-14(
    10,11)7-2-1-6(13-7)5-3-4-
    8-12-5/h1-4H,(H,9,10,11);
    YJKUMLQWMFTFKD-UHFFFAOYSA-N    		 O[S](=O)(=O)c1sc(cc1)c2oncc2; c1cc(sc1c2
    ccno2)S(=O)(=O)O; O=S(=O)(O)c2sc(c1oncc1
    )cc2    		 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid
    7148 5TT
    CHEMBL4096606
    ZINC000003880952    		 2 C13 H20 N2 InChI=1S/C13H20N2/c1-14-1
    1-12-5-7-13(8-6-12)15-9-3
    -2-4-10-15/h5-8,14H,2-4,9
    -11H2,1H3;
    ABHBNGLDUNAXSR-UHFFFAOYSA-N    		 CNCc1ccc(cc1)N2CCCCC2 ~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine
    7149 5TU
    CHEMBL3822498
    ZINC000584905258    		 2 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-9-
    7-12(8-16(2)14(9)18)10-3-
    5-11(6-4-10)13(15)17/h3-8
    H,1-2H3,(H2,15,17);
    LCFYRSDVZKRXGW-UHFFFAOYSA-N    		 CC1=CC(=CN(C1=O)C)c2ccc(cc2)C(=O)N; CN1C
    =C(C=C(C)C1=O)c2ccc(cc2)C(N)=O    		 4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide
    7150 5TV 1 C18 H13 Cl2 F N2 O2 InChI=1S/C18H13Cl2FN2O2/c
    19-14-7-13(8-15(20)9-14)1
    8(24)25-17(10-23-6-5-22-1
    1-23)12-1-3-16(21)4-2-12/
    h1-9,11,17H,10H2/t17-/m1/
    s1;
    QANGFQMHUQHXKD-QGZVFWFLSA-N    		 c1cc(ccc1[C@@H](Cn2ccnc2)OC(=O)c3cc(cc(c
    3)Cl)Cl)F; Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=
    O)c3cc(Cl)cc(Cl)c3; Fc1ccc(cc1)[C@@H](Cn
    2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3; c1cc(ccc1
    C(Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F; Clc
    1cc(cc(Cl)c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc
    1    		 (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
    7151 5TW 2 C43 H66 N7 O18 P3 S InChI=1S/C43H66N7O18P3S/c
    1-23(27-8-9-28-26-7-6-24-
    18-25(51)10-13-42(24,4)29
    (26)11-14-43(27,28)5)40(5
    6)72-17-16-45-31(52)12-15
    -46-38(55)35(54)41(2,3)20
    -65-71(62,63)68-70(60,61)
    64-19-30-34(67-69(57,58)5
    9)33(53)39(66-30)50-22-49
    -32-36(44)47-21-48-37(32)
    50/h18,21-23,26-30,33-35,
    39,53-54H,6-17,19-20H2,1-
    5H3,(H,45,52)(H,46,55)(H,
    60,61)(H,62,63)(H2,44,47,
    48)(H2,57,58,59)/t23-,26-
    ,27+,28-,29-,30?,33?,34?,
    35?,39?,42-,43+/m0/s1;
    CJJBDUCNUMWUJX-OFYMOSBZSA-N    		 CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(
    =O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O
    P(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP
    (=O)(O)O)O; C[C@@H]([C@H]1CC[C@H]2[C@@H]
    3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(
    =O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)
    n6cnc7c(N)ncnc67; C[CH]([CH]1CC[CH]2[CH]
    3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(=O)
    SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)
    O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6c
    nc7c(N)ncnc67; C[C@@H]([C@H]1CC[C@@H]2[C
    @@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)
    C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)
    (O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@H](O
    5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O    		 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
    7152 5TX
    CHEMBL5187779
    ZINC000584905322    		 10 C5 H10 N O6 P InChI=1S/C5H10NO6P/c1-5(1
    3(10,11)12)2-3(7)6(9)4(5)
    8/h3,7,9H,2H2,1H3,(H2,10,
    11,12)/t3-,5-/m0/s1;
    VVBLYPMICKYZTP-UCORVYFPSA-N    		 C[C@@]1(C[C@@H](N(C1=O)O)O)P(=O)(O)O; C[
    C@@]1(C[C@H](O)N(O)C1=O)[P](O)(O)=O; CC1
    (CC(N(C1=O)O)O)P(=O)(O)O; C[C]1(C[CH](O)
    N(O)C1=O)[P](O)(O)=O    		 ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid
    7153 5TY
    CHEMBL3824040
    ZINC000064557077    		 2 C10 H12 N4 O InChI=1S/C10H12N4O/c1-13(
    2)10-11-6-7-8(12-10)4-5-1
    4(3)9(7)15/h4-6H,1-3H3;
    YKBGUFTWJZHVCT-UHFFFAOYSA-N    		 CN1C=Cc2c(cnc(n2)N(C)C)C1=O; CN(C)c1ncc2
    C(=O)N(C)C=Cc2n1    		 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one
    7154 5TZ
    CHEMBL3774692
    ZINC000082364675    		 4 C9 H7 N3 O2 S InChI=1S/C9H7N3O2S/c10-9-
    12-7(4-15-9)6-3-5(8(13)14
    )1-2-11-6/h1-4H,(H2,10,12
    )(H,13,14);
    FAOZNCYQMCTIBT-UHFFFAOYSA-N    		 Nc1scc(n1)c2cc(ccn2)C(O)=O; c1cnc(cc1C(=
    O)O)c2csc(n2)N    		 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
    7155 5U0
    CHEMBL1477730
    ZINC000031259909    		 1 C19 H33 N O2 S InChI=1S/C19H33NO2S/c1-15
    (2)8-6-9-16(3)10-7-11-17(
    4)12-13-23-14-18(20)19(21
    )22-5/h8,10,12,18H,6-7,9,
    11,13-14,20H2,1-5H3/b16-1
    0+,17-12+/t18-/m0/s1;
    SIEHZFPZQUNSAS-GCVUPTOQSA-N    		 CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C; C
    OC(=O)[C@@H](N)CSC/C=C(C)/CC\C=C(C)\CCC=
    C(C)C; CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(
    =O)OC)N)/C)/C)C; COC(=O)[CH](N)CSCC=C(C)
    CCC=C(C)CCC=C(C)C    		 s-farnesyl-l-cysteine methyl ester
    7156 5U1
    ZINC000263620441    		 1 C9 H14 N5 O InChI=1S/C9H13N5O/c1-5(2)
    15-7-6(3)4-14-9(11-7)12-8
    (10)13-14/h4-5H,1-3H3,(H2
    ,10,13)/p+1;
    FTYINYVODPUDCY-UHFFFAOYSA-O    		 n1c(OC(C)C)c(c[n+]2nc(N)nc12)C; CC(C)Oc1
    nc2[nH]c(N)n[n+]2cc1C; Cc1c[n+]2c([nH]c(
    n2)N)nc1OC(C)C    		 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
    7157 5U2
    CHEMBL3823369
    ZINC000584905339    		 2 C19 H24 N2 O4 InChI=1S/C19H24N2O4/c1-12
    -5-14(8-20(2)19(12)23)13-
    6-17(24-3)16(18(7-13)25-4
    )11-21-9-15(22)10-21/h5-8
    ,15,22H,9-11H2,1-4H3;
    YZIWDEXMYWHXDR-UHFFFAOYSA-N    		 CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C
    3)O)OC; COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(
    C)C(=O)C(=C3)C    		 5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one
    7158 5U3
    ZINC000224387620    		 1 C18 H26 N6 O2 InChI=1S/C18H26N6O2/c1-9(
    2)10(3)24-8-11(15-14(17(2
    4)25)16(19)21-20-15)12-7-
    13(18(4,5)26)23(6)22-12/h
    7-10,26H,1-6H3,(H3,19,20,
    21)/t10-/m0/s1;
    MUDVASGRHKWSTJ-JTQLQIEISA-N    		 CC(C)C(C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(
    n(n3)C)C(C)(C)O; CC(C)[CH](C)N1C=C(c2cc(
    n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O; C[C@@
    H](C(C)C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(
    n(n3)C)C(C)(C)O; CC(C)[C@H](C)N1C=C(c2cc
    (n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O    		 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
    7159 5U4
    CHEMBL3763864
    ZINC000263621147    		 1 C17 H16 N6 O InChI=1S/C17H16N6O/c1-10-
    5-3-4-6-13(10)23-9-11(12-
    7-8-22(2)21-12)15-14(17(2
    3)24)16(18)20-19-15/h3-9H
    ,1-2H3,(H3,18,19,20);
    VVMMTCDXQMWVBF-UHFFFAOYSA-N    		 Cc1ccccc1N2C=C(c3c(c(n[nH]3)N)C2=O)c4ccn
    (n4)C; Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c
    23)c4ccccc4C    		 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
    7160 5U5
    CHEMBL3699142
    ZINC000143989489    		 5 C29 H28 N4 O2 InChI=1S/C29H28N4O2/c1-4-
    30-26(34)17-13-20-12-16-2
    4-25(18-20)32-29(35)27(24
    )28(22-8-6-5-7-9-22)31-23
    -14-10-21(11-15-23)19-33(
    2)3/h5-12,14-16,18,31H,4,
    19H2,1-3H3,(H,30,34)(H,32
    ,35)/b28-27-;
    FLBNLJLONKAPLR-DQSJHHFOSA-N    		 CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(c3ccccc
    3)Nc4ccc(cc4)CN(C)C; CCNC(=O)C#Cc1ccc\2c
    (c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN
    (C)C; CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3c
    cc(CN(C)C)cc3)c4ccccc4)c1; CCNC(=O)C#Cc1
    ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4
    ccccc4)c1    		 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
    7161 5U6
    CHEMBL3823101
    ZINC000526061652    		 6 C20 H23 N3 O3 InChI=1S/C20H23N3O3/c1-22
    (2)11-13-8-19(26-5)15(9-1
    8(13)25-4)17-12-23(3)20(2
    4)16-10-21-7-6-14(16)17/h
    6-10,12H,11H2,1-5H3;
    BJFSUDWKXGMUKA-UHFFFAOYSA-N    		 CN1C=C(c2ccncc2C1=O)c3cc(c(cc3OC)CN(C)C)
    OC; COc1cc(c(OC)cc1CN(C)C)C2=CN(C)C(=O)c
    3cnccc23    		 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one
    7162 5U7
    CHEMBL2058204
    ZINC000084687150    		 1 C23 H28 N2 O8 InChI=1S/C23H28N2O8/c1-11
    -6-12(13-7-14(21(30)24-2)
    9-15(8-13)22(31)25-3)4-5-
    16(11)32-23-20(29)19(28)1
    8(27)17(10-26)33-23/h4-9,
    17-20,23,26-29H,10H2,1-3H
    3,(H,24,30)(H,25,31)/t17-
    ,18-,19+,20+,23+/m1/s1;
    CPNXCPWXQQMNFG-WCZGSDDISA-N    		 CNC(=O)c1cc(cc(c1)c2ccc(O[CH]3O[CH](CO)[
    CH](O)[CH](O)[CH]3O)c(C)c2)C(=O)NC; Cc1c
    c(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O
    2)CO)O)O)O)c3cc(cc(c3)C(=O)NC)C(=O)NC; C
    NC(=O)c1cc(cc(c1)c2ccc(O[C@H]3O[C@H](CO)
    [C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)C(=O)NC
    ; Cc1cc(ccc1OC2C(C(C(C(O2)CO)O)O)O)c3cc(
    cc(c3)C(=O)NC)C(=O)NC    		 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide
    7163 5U8
    CHEMBL3774747
    ZINC000263620798    		 4 C20 H19 F N6 O InChI=1S/C20H19FN6O/c1-26
    (11-14-2-4-16(21)5-3-14)9
    -7-15-10-25-27(12-15)19-1
    8-17(6-8-22-19)20(28)24-1
    3-23-18/h2-6,8,10,12-13H,
    7,9,11H2,1H3,(H,23,24,28);
    NLGUSOLKPNWPKR-UHFFFAOYSA-N    		 CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc
    (F)cc4; CN(CCc1cnn(c1)c2c3c(ccn2)C(=O)NC
    =N3)Cc4ccc(cc4)F    		 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    7164 5U9 1 C9 H12 N3 O2 S InChI=1S/C9H11N3O2S/c1-5(
    13)7-4-15-9(11-7)12-8(14)
    6-2-10-3-6/h4,6,10H,2-3H2
    ,1H3,(H,11,12,14)/p+1;
    HHOKILYJEJQQMO-UHFFFAOYSA-O    		 CC(=O)c1csc(NC(=O)C2C[NH2+]C2)n1; CC(=O)
    c1csc(n1)NC(=O)C2C[NH2+]C2    		 ~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide
    7165 5UA
    ZINC000058627061    		 0 C11 H13 N5 O5 InChI=1S/C11H13N5O5/c12-9
    -8-10(14-3-13-9)16(4-15-8
    )7-1-5(17)6(21-7)2-20-11(
    18)19/h3-7,17H,1-2H2,(H,1
    8,19)(H2,12,13,14)/t5-,6+
    ,7+/m0/s1;
    YSFXGKUPZLTGKR-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](COC(O)
    =O)O3; Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C
    @@H](COC(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC
    (C(O3)COC(=O)O)O)N; O=C(O)OCC3OC(n2cnc1c
    (ncnc12)N)CC3O; c1nc(c2c(n1)n(cn2)[C@H]3
    C[C@@H]([C@H](O3)COC(=O)O)O)N    		 5'-O-CARBOXY-2'-DEOXYADENOSINE
    7166 5UB
    CHEMBL3775636
    ZINC000263620826    		 4 C10 H6 N4 O S InChI=1S/C10H6N4OS/c15-10
    -6-1-2-11-9(7-3-16-5-14-7
    )8(6)12-4-13-10/h1-5H,(H,
    12,13,15);
    OBJLYJZXQQXIFV-UHFFFAOYSA-N    		 c1cnc(c2c1C(=O)NC=N2)c3cscn3; O=C1NC=Nc2
    c1ccnc2c3cscn3    		 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    7167 5UC
    CHEMBL144082
    ZINC000001646314    		 1 C4 H3 Cl N2 O2 InChI=1S/C4H3ClN2O2/c5-2-
    1-6-4(9)7-3(2)8/h1H,(H2,6
    ,7,8,9);
    ZFTBZKVVGZNMJR-UHFFFAOYSA-N    		 ClC1=CNC(=O)NC1=O; C1=C(C(=O)NC(=O)N1)Cl 5-chloropyrimidine-2,4(1H,3H)-dione
    7168 5UD
    CHEMBL54918
    DB01629
    ZINC000001078624    		 6 C9 H11 F N2 O6 InChI=1S/C9H11FN2O6/c10-3
    -1-12(9(17)11-7(3)16)8-6(
    15)5(14)4(2-13)18-8/h1,4-
    6,8,13-15H,2H2,(H,11,16,1
    7)/t4-,5-,6-,8-/m1/s1;
    FHIDNBAQOFJWCA-UAKXSSHOSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C(F)C(=O)
    NC2=O; FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O
    )CO; C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@
    H]([C@H](O2)CO)O)O)F; OC[C@H]1O[C@H]([C@
    H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O; C1=C(C
    (=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F    		 5-FLUOROURIDINE
    7169 5UE 1 C8 H12 N3 O2 S InChI=1S/C8H11N3O2S/c1-4(
    9)7(13)11-8-10-6(3-14-8)5
    (2)12/h3-4H,9H2,1-2H3,(H,
    10,11,13)/p+1/t4-/m1/s1;
    PANDLZPWXMPQCI-SCSAIBSYSA-O    		 C[CH]([NH3+])C(=O)Nc1scc(n1)C(C)=O; C[C@
    @H]([NH3+])C(=O)Nc1scc(n1)C(C)=O; CC(C(=
    O)Nc1nc(cs1)C(=O)C)[NH3+]; C[C@H](C(=O)N
    c1nc(cs1)C(=O)C)[NH3+]    		 [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
    7170 5UF
    ZINC000002019244    		 5 C10 H20 O3 InChI=1S/C10H20O3/c1-2-3-
    4-5-6-7-9(11)8-10(12)13/h
    9,11H,2-8H2,1H3,(H,12,13)
    /t9-/m0/s1;
    FYSSBMZUBSBFJL-VIFPVBQESA-N    		 CCCCCCC[C@@H](CC(=O)O)O; CCCCCCC[CH](O)C
    C(O)=O; CCCCCCCC(CC(=O)O)O; CCCCCCC[C@H]
    (O)CC(O)=O    		 (3~{S})-3-oxidanyldecanoic acid;
    Myrmicacin;
    3-hydroxydecanoic acid
    7171 5UG
    ZINC000038232994    		 2 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-/m1/s1;
    UQURMDBHCKDEJS-SECBINFHSA-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)N
    CCS; CC(C)(COP(=O)(O)OP(=O)(O)O)[C@@H](C
    (=O)NCCC(=O)NCCS)O    		 [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
    7172 5UH
    CHEMBL3808980
    ZINC000034929344    		 1 C15 H14 O3 InChI=1S/C15H14O3/c1-18-1
    4-8-7-11(10-15(16)17)9-13
    (14)12-5-3-2-4-6-12/h2-9H
    ,10H2,1H3,(H,16,17);
    JHXCUSZPZNECKH-UHFFFAOYSA-N    		 COc1ccc(CC(O)=O)cc1c2ccccc2; COc1ccc(cc1
    c2ccccc2)CC(=O)O    		 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid
    7173 5UI
    CHEMBL5172398    		 1 C19 H16 F3 N3 O3 InChI=1S/C19H16F3N3O3/c1-
    11(2)28-13-6-3-5-12(9-13)
    15-7-4-8-16(24-15)25-17(1
    9(20,21)22)14(10-23-25)18
    (26)27/h3-11H,1-2H3,(H,26
    ,27);
    FINLYLBWMQZNIN-UHFFFAOYSA-N    		 CC(C)Oc1cccc(c1)c2cccc(n2)n3c(c(cn3)C(=O
    )O)C(F)(F)F; CC(C)Oc1cccc(c1)c2cccc(n2)n
    3ncc(C(O)=O)c3C(F)(F)F    		 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
    7174 5UJ
    CHEMBL3775894
    ZINC000263620975    		 5 C23 H22 Cl2 N6 O InChI=1S/C23H22Cl2N6O/c24
    -18-9-17(10-19(25)11-18)1
    6-3-7-30(8-4-16)6-2-15-12
    -29-31(13-15)22-21-20(1-5
    -26-22)23(32)28-14-27-21/
    h1,5,9-14,16H,2-4,6-8H2,(
    H,27,28,32);
    RLRGPZGIQMEBLC-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4n
    ccc5C(=O)NC=Nc45; c1cnc(c2c1C(=O)NC=N2)n
    3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl    		 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    7175 5UK 1 C7 H9 N O6 InChI=1S/C7H9NO6/c8-5(7(1
    3)14)4(6(11)12)1-3(10)2-9
    /h4,8-9H,1-2H2,(H,11,12)(
    H,13,14)/b8-5+/t4-/m0/s1;
    RVRAXUFLRLVVQJ-FMAAMLBYSA-N    		 [H]/N=C(\[C@H](CC(=O)CO)C(=O)O)/C(=O)O;
    OCC(=O)C[CH](C(O)=O)C(=N)C(O)=O; OCC(=O)
    C[C@H](C(O)=O)C(=N)C(O)=O; C(C(C(=N)C(=O
    )O)C(=O)O)C(=O)CO; OC(\C(=N)C(C(O)=O)CC(
    CO)=O)=O    		 2-IMINO,3-CARBOXY,5-OXO,6-HYDROXY HEXANOIC ACID
    7176 5UL
    CHEMBL3775899
    ZINC000263620742    		 4 C24 H25 Cl N6 O InChI=1S/C24H25ClN6O/c25-
    20-3-1-17(2-4-20)13-18-6-
    10-30(11-7-18)12-8-19-14-
    29-31(15-19)23-22-21(5-9-
    26-23)24(32)28-16-27-22/h
    1-5,9,14-16,18H,6-8,10-13
    H2,(H,27,28,32);
    MIHKHZZRKYZHJU-UHFFFAOYSA-N    		 c1cc(ccc1CC2CCN(CC2)CCc3cnn(c3)c4c5c(ccn
    4)C(=O)NC=N5)Cl; Clc1ccc(CC2CCN(CC2)CCc3
    cnn(c3)c4nccc5C(=O)NC=Nc45)cc1    		 8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    7177 5UM
    CHEMBL574246    		 1 C12 H11 F N2 O3 S2 InChI=1S/C12H11FN2O3S2/c1
    3-10-7-9(20(14,17)18)3-4-
    11(10)15-12(16)6-8-2-1-5-
    19-8/h1-5,7H,6H2,(H,15,16
    )(H2,14,17,18);
    XAKMDYVUOKFDSL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)c(F)c1;
    O=C(Nc1ccc(cc1F)S(=O)(=O)N)Cc2sccc2; c1
    cc(sc1)CC(=O)Nc2ccc(cc2F)S(=O)(=O)N    		 N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
    7178 5UN
    CHEMBL573127
    ZINC000000030817    		 1 C12 H12 N2 O3 S2 InChI=1S/C12H12N2O3S2/c13
    -19(16,17)11-5-3-9(4-6-11
    )14-12(15)8-10-2-1-7-18-1
    0/h1-7H,8H2,(H,14,15)(H2,
    13,16,17);
    ZQWXOBLMDBJRLY-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)S(=O)(=O)N)Cc2sccc2; N[S]
    (=O)(=O)c1ccc(NC(=O)Cc2sccc2)cc1; c1cc(s
    c1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N    		 N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
    7179 5UO
    CHEMBL3775977
    ZINC000263621056    		 4 C23 H23 Cl N6 O InChI=1S/C23H23ClN6O/c24-
    19-3-1-17(2-4-19)18-7-11-
    29(12-8-18)10-6-16-13-28-
    30(14-16)22-21-20(5-9-25-
    22)23(31)27-15-26-21/h1-5
    ,9,13-15,18H,6-8,10-12H2,
    (H,26,27,31);
    SQDIBEJSOSAPGF-UHFFFAOYSA-N    		 c1cc(ccc1C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4
    )C(=O)NC=N5)Cl; Clc1ccc(cc1)C2CCN(CC2)CC
    c3cnn(c3)c4nccc5C(=O)NC=Nc45    		 8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    7180 5UP
    CHEMBL3775782
    ZINC000263621254    		 4 C9 H8 N4 O S InChI=1S/C9H8N4OS/c10-8(1
    4)5-1-2-12-6(3-5)7-4-15-9
    (11)13-7/h1-4H,(H2,10,14)
    (H2,11,13);
    YCMAFYWOEDTAQB-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)N)c2csc(n2)N; NC(=O)c1ccnc
    (c1)c2csc(N)n2    		 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
    7181 5UQ 2 C12 H22 N2 O5 InChI=1S/C12H22N2O5/c1-7(
    3-4-15)9-11(18)13-8(10(17
    )14-9)5-12(2,19)6-16/h7-9
    ,15-16,19H,3-6H2,1-2H3,(H
    ,13,18)(H,14,17)/t7-,8-,9
    -,12+/m0/s1;
    YLDBCWRFRZSTCF-PHGLEFOZSA-N    		 CC(CCO)C1C(=O)NC(C(=O)N1)CC(C)(CO)O; C[C
    @@H](CCO)[C@H]1C(=O)N[C@H](C(=O)N1)C[C@]
    (C)(CO)O; C[CH](CCO)[CH]1NC(=O)[CH](C[C]
    (C)(O)CO)NC1=O; C[C@@H](CCO)[C@@H]1NC(=O
    )[C@H](C[C@@](C)(O)CO)NC1=O    		 (3S,6S)-3-((R)-2,3-dihydroxy-2-methylpropyl)-6-((S)-4-hydroxybutan-2-yl)piperazine-2,5-dione
    7182 5UR 1 C19 H13 Cl2 F3 N2 O2 InChI=1S/C19H13Cl2F3N2O2/
    c20-14-4-5-15(16(21)9-14)
    17(10-26-7-6-25-11-26)28-
    18(27)12-2-1-3-13(8-12)19
    (22,23)24/h1-9,11,17H,10H
    2/t17-/m1/s1;
    SBOYKSSFXZSLMV-QGZVFWFLSA-N    		 FC(F)(F)c1cccc(c1)C(=O)O[C@H](Cn2ccnc2)c
    3ccc(Cl)cc3Cl; c1cc(cc(c1)C(F)(F)F)C(=O)
    OC(Cn2ccnc2)c3ccc(cc3Cl)Cl; FC(F)(F)c1cc
    cc(c1)C(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl
    ; c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccn
    c2)c3ccc(cc3Cl)Cl; FC(F)(F)c1cccc(c1)C(=
    O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl    		 (1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
    7183 5US
    CHEMBL2058201
    ZINC000072318115    		 1 C21 H25 N O7 InChI=1S/C21H25NO7/c1-11-
    8-13(12-4-3-5-14(9-12)20(
    27)22-2)6-7-15(11)28-21-1
    9(26)18(25)17(24)16(10-23
    )29-21/h3-9,16-19,21,23-2
    6H,10H2,1-2H3,(H,22,27)/t
    16-,17-,18+,19+,21+/m1/s1;
    LECOXVSYFKTZFV-AGRFSFNASA-N    		 CNC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)
    [C@@H](O)[C@H](O)[C@@H]3O)c(C)c2; Cc1cc(
    ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)
    CO)O)O)O)c3cccc(c3)C(=O)NC; Cc1cc(ccc1OC
    2C(C(C(C(O2)CO)O)O)O)c3cccc(c3)C(=O)NC;
    CNC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[C
    H](O)[CH](O)[CH]3O)c(C)c2    		 3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide
    7184 5UT
    CHEMBL4476113    		 1 C22 H29 Cl N4 O3 InChI=1S/C22H29ClN4O3/c1-
    3-20(29)27-13-15(14-27)25
    -6-8-26(9-7-25)21(30)12-2
    4-18-10-16(22(2)4-5-22)17
    (23)11-19(18)28/h3,10-11,
    15,24,28H,1,4-9,12-14H2,2
    H3;
    IPFOCHMOYUMURK-UHFFFAOYSA-N    		 CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)
    C4CN(C4)C(=O)C=C; CC1(CC1)c2cc(NCC(=O)N3
    CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl    		 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
    7185 5UU
    ZINC000004924408    		 1 C19 H16 Cl F N2 InChI=1S/C19H16ClFN2/c20-
    12-5-10-16-18(11-12)23-17
    -4-2-1-3-15(17)19(16)22-1
    4-8-6-13(21)7-9-14/h5-11H
    ,1-4H2,(H,22,23);
    VZSQQJDGFVKQSY-UHFFFAOYSA-N    		 Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1; c1
    cc(ccc1Nc2c3ccc(cc3nc4c2CCCC4)Cl)F    		 6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine
    7186 5UV
    ZINC000004923937    		 1 C19 H15 Cl2 F N2 InChI=1S/C19H15Cl2FN2/c20
    -11-5-8-18-14(9-11)19(13-
    3-1-2-4-17(13)24-18)23-12
    -6-7-16(22)15(21)10-12/h5
    -10H,1-4H2,(H,23,24);
    UTFKFZDGGMRZMJ-UHFFFAOYSA-N    		 c1cc(c(cc1Nc2c3cc(ccc3nc4c2CCCC4)Cl)Cl)F
    ; Fc1ccc(Nc2c3CCCCc3nc4ccc(Cl)cc24)cc1Cl    		 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
    7187 5UW 1 C20 H26 N2 InChI=1S/C20H26N2/c1-3-7-
    17(8-4-1)20(18-9-5-2-6-10
    -18)13-16-22-19-11-14-21-
    15-12-19/h1-10,19-22H,11-
    16H2;
    XSQZAMQEHSISJA-UHFFFAOYSA-N    		 c1ccc(cc1)C(CCNC2CCNCC2)c3ccccc3; C1CC(C
    CN1)NCCC(c2ccccc2)c3ccccc3    		 ~{N}-(3,3-diphenylpropyl)piperidin-4-amine
    7188 5UX
    ZINC000004924425    		 1 C19 H15 Cl2 F N2 InChI=1S/C19H15Cl2FN2/c20
    -11-5-7-14-18(9-11)24-17-
    4-2-1-3-13(17)19(14)23-12
    -6-8-16(22)15(21)10-12/h5
    -10H,1-4H2,(H,23,24);
    NOLHCVSBSMPRCH-UHFFFAOYSA-N    		 c1cc(c(cc1Nc2c3ccc(cc3nc4c2CCCC4)Cl)Cl)F
    ; Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1Cl    		 6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
    7189 5UY
    ZINC000098178698    		 2 C17 H19 N7 O3 InChI=1S/C17H19N7O3/c1-26
    -17(25)13-9-23-15(24-16-1
    0-20-11(5-18)6-22-16)4-14
    (13)21-8-12-7-19-2-3-27-1
    2/h4,6,9-10,12,19H,2-3,7-
    8H2,1H3,(H2,21,22,23,24)/
    t12-/m1/s1;
    PHPWNBVMNTWSJB-GFCCVEGCSA-N    		 COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]3C
    NCCO3; COC(=O)c1cnc(cc1NCC2CNCCO2)Nc3cnc
    (cn3)C#N; COC(=O)c1cnc(cc1NC[C@H]2CNCCO2
    )Nc3cnc(cn3)C#N; COC(=O)c1cnc(Nc2cnc(cn2
    )C#N)cc1NC[CH]3CNCCO3    		 methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate
    7190 5UZ
    CHEMBL5177628    		 1 C28 H30 F N3 O3 InChI=1S/C28H30FN3O3/c1-2
    -7-20-9-3-4-15-31(20)27(3
    3)23-12-6-11-22(25(23)29)
    19-8-5-10-21(16-19)32-26(
    18-13-14-18)24(17-30-32)2
    8(34)35/h5-6,8,10-12,16-1
    8,20H,2-4,7,9,13-15H2,1H3
    ,(H,34,35)/t20-/m1/s1;
    ILYPAKWDDIPWBD-HXUWFJFHSA-N    		 CCC[C@@H]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c
    3)n4c(c(cn4)C(=O)O)C5CC5; CCC[CH]1CCCCN1
    C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c
    4C5CC5; CCC[C@@H]1CCCCN1C(=O)c2cccc(c2F)
    c3cccc(c3)n4ncc(C(O)=O)c4C5CC5; CCCC1CCC
    CN1C(=O)c2cccc(c2F)c3cccc(c3)n4c(c(cn4)C
    (=O)O)C5CC5    		 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
    7191 5V0
    CHEMBL3775994
    ZINC000207516235    		 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c15-1
    2(16)9-3-4-14-10(6-9)7-13
    -8-11-2-1-5-17-11/h1-6,13
    H,7-8H2,(H,15,16);
    WAXTXDDUSDCZNA-UHFFFAOYSA-N    		 c1cc(oc1)CNCc2cc(ccn2)C(=O)O; OC(=O)c1cc
    nc(CNCc2occc2)c1    		 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
    7192 5V1
    CHEMBL3775995
    ZINC000212614687    		 2 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c17-1
    4(18)12-6-7-16-13(8-12)10
    -15-9-11-4-2-1-3-5-11/h1-
    8,15H,9-10H2,(H,17,18);
    IBSVWTKUXPGZFI-UHFFFAOYSA-N    		 c1ccc(cc1)CNCc2cc(ccn2)C(=O)O; OC(=O)c1c
    cnc(CNCc2ccccc2)c1    		 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid
    7193 5V2
    CHEMBL3770949
    ZINC000231374627    		 1 C21 H20 F3 N3 O3 S2 InChI=1S/C21H20F3N3O3S2/c
    1-27-11-16(12-3-2-4-13(9-
    12)21(22,23)24)18-15(20(2
    7)28)10-17(31-18)19(25)26
    -14-5-7-32(29,30)8-6-14/h
    2-4,9-11,14H,5-8H2,1H3,(H
    2,25,26);
    UCISVEKCUIGBJX-UHFFFAOYSA-N    		 CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)
    C1=O)c4cccc(c4)C(F)(F)F; CN1C=C(c2cccc(c
    2)C(F)(F)F)c3sc(cc3C1=O)C(=N)NC4CC[S](=O
    )(=O)CC4    		 N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
    7194 5V3
    CHEMBL3775615
    ZINC000263621275    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c20-15
    -12-6-7-17-13(14(12)18-10
    -19-15)9-16-8-11-4-2-1-3-
    5-11/h1-7,10,16H,8-9H2,(H
    ,18,19,20);
    YIEUEKVBIVGYSC-UHFFFAOYSA-N    		 c1ccc(cc1)CNCc2c3c(ccn2)C(=O)N=CN3; O=C1
    N=CNc2c(CNCc3ccccc3)nccc12    		 8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one
    7195 5V4
    ZINC000002037698    		 5 C9 H10 O2 InChI=1S/C9H10O2/c10-8-5-
    6-3-1-2-4-7(6)9(8)11/h1-4
    ,8-11H,5H2/t8-,9-/m1/s1;
    YKXXBEOXRPZVCC-RKDXNWHRSA-N    		 c1ccc2c(c1)C[C@H]([C@@H]2O)O; O[C@@H]1Cc
    2ccccc2[C@H]1O; O[CH]1Cc2ccccc2[CH]1O; c
    1ccc2c(c1)CC(C2O)O    		 (1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol
    7196 5V5
    CHEMBL5182967
    ZINC000584905221    		 3 C13 H12 O3 S InChI=1S/C13H12O3S/c1-16-
    11-5-4-9(8-13(14)15)7-10(
    11)12-3-2-6-17-12/h2-7H,8
    H2,1H3,(H,14,15);
    HCAVDRSGOUZCSD-UHFFFAOYSA-N    		 COc1ccc(CC(O)=O)cc1c2sccc2; COc1ccc(cc1c
    2cccs2)CC(=O)O    		 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
    7197 5V6
    CHEMBL5205786
    ZINC000584905248    		 1 C13 H12 O3 S InChI=1S/C13H12O3S/c1-16-
    12-3-2-9(7-13(14)15)6-11(
    12)10-4-5-17-8-10/h2-6,8H
    ,7H2,1H3,(H,14,15);
    JRNVDXIGCSDEEN-UHFFFAOYSA-N    		 COc1ccc(CC(O)=O)cc1c2cscc2; COc1ccc(cc1c
    2ccsc2)CC(=O)O    		 2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid
    7198 5V7
    CHEMBL3774798
    ZINC000263620595    		 4 C10 H7 N5 O S InChI=1S/C10H7N5OS/c11-10
    -15-6(3-17-10)8-7-5(1-2-1
    2-8)9(16)14-4-13-7/h1-4H,
    (H2,11,15)(H,13,14,16);
    JEHSMTZNFSEDBY-UHFFFAOYSA-N    		 c1cnc(c2c1C(=O)NC=N2)c3csc(n3)N; Nc1scc(
    n1)c2nccc3C(=O)NC=Nc23    		 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    7199 5V8
    CHEMBL4443524    		 2 C22 H24 N2 O4 InChI=1S/C22H24N2O4/c1-23
    -22(27)20-19-16(13-24-11-
    3-2-4-12-24)17(26)9-10-18
    (19)28-21(20)14-5-7-15(25
    )8-6-14/h5-10,25-26H,2-4,
    11-13H2,1H3,(H,23,27);
    PQGCMFVNJWTUFH-UHFFFAOYSA-N    		 CNC(=O)c1c2c(ccc(c2CN3CCCCC3)O)oc1c4ccc(
    cc4)O; CNC(=O)c1c(oc2ccc(O)c(CN3CCCCC3)c
    12)c4ccc(O)cc4    		 2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
    7200 5V9 2 C17 H21 N S InChI=1S/C17H21NS/c1-2-4-
    17(5-3-1)18-12-14-6-8-15(
    9-7-14)16-10-11-19-13-16/
    h6-11,13,17-18H,1-5,12H2;
    DWSHMNMYXHMEJV-UHFFFAOYSA-N    		 C1CCC(CC1)NCc2ccc(cc2)c3cscc3; c1cc(ccc1
    CNC2CCCCC2)c3ccsc3    		 ~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
    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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