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

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