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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
    39001
    U62
    CHEMBL1499110
    ZINC000002650671    		 1 C12 H8 O3 S InChI=1S/C12H8O3S/c13-12(
    14)10-5-7-6-15-9-4-2-1-3-
    8(9)11(7)16-10/h1-5H,6H2,
    (H,13,14);
    ZMEWPWRPNHFDRC-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3c(cc(s3)C(=O)O)CO2; OC(=O)
    c1sc2c(COc3ccccc23)c1    		 4~{H}-thieno[3,2-c]chromene-2-carboxylic acid
    39002
    U63    		 0 C12 H21 F O10 InChI=1S/C12H21FO10/c13-5
    -7(17)10(4(2-15)21-11(5)2
    0)23-12-9(19)8(18)6(16)3(
    1-14)22-12/h3-12,14-20H,1
    -2H2/t3-,4-,5-,6-,7-,8+,9
    -,10-,11-,12+/m1/s1;
    CHZBROHNUFSPPZ-DZGNIOAVSA-N    		 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)F)O)CO
    )O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH]
    (F)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O;
    OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F
    )[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@
    @H]1O; FC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(O
    C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)F)O
    )CO)O)O)O)O    		 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
    39003
    U64
    CHEMBL4760458    		 1 C25 H23 F2 N5 O2 S InChI=1S/C25H23F2N5O2S/c1
    -24(21-12-25(21,35-23(29)
    31-24)22(33)32-6-8-34-9-7
    -32)17-10-15(2-4-18(17)26
    )11-19(27)20-5-3-16(13-28
    )14-30-20/h2-5,10-11,14,2
    1H,6-9,12H2,1H3,(H2,29,31
    )/b19-11-/t21-,24+,25-/m0
    /s1;
    VZHFJCNPAIRJSA-MYMUPAQMSA-N    		 c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC
    3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N; C[C@@
    ]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)
    c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N; CC1(C2
    CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=
    C(c5ccc(cn5)C#N)F; C[C]1(N=C(N)S[C]2(C[C
    H]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5cc
    c(cn5)C#N; C[C@]1([C@@H]2C[C@@]2(SC(=N1)
    N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(c
    n5)C#N)\F    		 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile
    39004
    U65
    CHEMBL1352800
    ZINC000003645794    		 1 C13 H10 O3 S InChI=1S/C13H10O3S/c1-15-
    13(14)11-6-8-7-16-10-5-3-
    2-4-9(10)12(8)17-11/h2-6H
    ,7H2,1H3;
    SSWWLCIIZQNEAE-UHFFFAOYSA-N    		 COC(=O)c1sc2c(COc3ccccc23)c1; COC(=O)c1c
    c2c(s1)-c3ccccc3OC2    		 methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate
    39005
    U66
    DB08676    		 1 C27 H27 N5 O2 InChI=1S/C27H27N5O2/c28-1
    4-20-5-4-18-12-26(20)34-2
    2-7-6-19-2-1-3-25(23(19)1
    3-22)32-11-9-24(27(32)33)
    30-10-8-21-15-29-17-31(21
    )16-18/h1-4,6-7,13,15,17,
    20,24,26,30H,5,8-12,16H2/
    t20-,24+,26?/m1/s1;
    GBEQWWUQNVMGMR-LLHWJCAFSA-N    		 O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]
    5C#N)Cn6cncc6CCN2)cc34; c1cc2ccc3cc2c(c1
    )N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#
    N; O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(
    =CC[C@@H]5C#N)Cn6cncc6CCN2)cc34; O=C3N4c
    6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)cc
    c5ccc6; c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O
    )NCCc5cncn5CC6=CCC(C(C6)O3)C#N    		 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIA ZACYCLONOADECOSINE-9-CARBONITRILE;
    COMPOUND 66
    39006
    U67
    ZINC000001587829    		 0 C6 H15 N InChI=1S/C6H15N/c1-6(2)4-
    3-5-7/h6H,3-5,7H2,1-2H3;
    QVIAMKXOQGCYCV-UHFFFAOYSA-N    		 CC(C)CCCN 4-methylpentan-1-amine
    39007
    U68    		 1 C20 H19 N O5 InChI=1S/C20H19NO5/c1-13(
    20(22)26-18-9-6-17(7-10-1
    8)21(23)24)14-3-4-16-12-1
    9(25-2)8-5-15(16)11-14/h3
    -13,23-24H,1-2H3/t13-/m0/
    s1;
    DDQGDHCOPRIKDU-ZDUSSCGKSA-N    		 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc
    3)N(O)O; CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3c
    cc(cc3)N(O)O; COc1ccc2cc(ccc2c1)[CH](C)C
    (=O)Oc3ccc(cc3)N(O)O    		 (4-nitrophenyl) (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate
    39008
    U69    		 2 C7 H13 O4 P InChI=1S/C7H13O4P/c8-12(9
    ,10)11-6-5-7-3-1-2-4-7/h5
    H,1-4,6H2,(H2,8,9,10);
    MQWCTBTVDHAUFQ-UHFFFAOYSA-N    		 O[P](O)(=O)OCC=C1CCCC1; O=P(O)(O)OC\C=C1
    \CCCC1; C1CCC(=CCOP(=O)(O)O)C1    		 2-cyclopentylideneethyl dihydrogen phosphate
    39009
    U6A    		 0 C5 H9 N O5 InChI=1S/C5H9NO5/c1-2(7)3
    (4(8)9)6-5(10)11/h2-3,6-7
    H,1H3,(H,8,9)(H,10,11)/t2
    -,3+/m1/s1;
    OJLPTWSLDBSLEH-GBXIJSLDSA-N    		 CC(C(C(=O)O)NC(=O)O)O; C[C@@H](O)[C@H](N
    C(O)=O)C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=
    O)O)O; C(NC(C(C)O)C(=O)O)(O)=O; C[CH](O)
    [CH](NC(O)=O)C(O)=O    		 N-carboxy-L-threonine
    39010
    U6B    		 4 C22 H24 N4 O2 InChI=1S/C22H24N4O2/c23-1
    4-17-3-7-19(8-4-17)18-5-1
    -16(2-6-18)13-20(15-24)26
    -21(27)22(25)9-11-28-12-1
    0-22/h1-8,15,20,24H,9-13,
    25H2,(H,26,27)/b24-15+/t2
    0-/m0/s1;
    DARWOCJYMDFZES-UDIPQKBFSA-N    		 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)N
    C(=O)C3(CCOCC3)N; O=C(NC(C=[N@H])Cc2ccc(
    c1ccc(C#N)cc1)cc2)C3(N)CCOCC3; NC1(CCOCC
    1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=
    N; c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3c
    cc(cc3)C#N; NC1(CCOCC1)C(=O)N[C@@H](Cc2c
    cc(cc2)c3ccc(cc3)C#N)C=N    		 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
    39011
    U6C    		 4 C25 H28 N6 O InChI=1S/C25H28N6O/c1-2-4
    -19(5-3-1)16-28-22-14-21(
    17-26-18-22)20-6-7-24-23(
    15-20)25(30-29-24)27-8-9-
    31-10-12-32-13-11-31/h1-7
    ,14-15,17-18,28H,8-13,16H
    2,(H2,27,29,30);
    APHWGSVGTCKPNA-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]
    4)NCCN5CCOCC5; C(CN1CCOCC1)Nc2n[nH]c3ccc
    (cc23)c4cncc(NCc5ccccc5)c4; N(CCN1CCOCC1
    )c1n[NH]c2ccc(cc21)c1cc(NCc2ccccc2)cnc1    		 (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine
    39012
    U6D
    CHEMBL4528514    		 3 C28 H33 F4 N3 O InChI=1S/C28H33F4N3O/c1-1
    7-10-21-20-6-4-5-7-24(20)
    33-26(21)27(35(17)16-28(2
    ,3)32)25-22(30)11-19(12-2
    3(25)31)36-9-8-34-14-18(1
    3-29)15-34/h4-7,11-12,17-
    18,27,33H,8-10,13-16H2,1-
    3H3/t17-,27-/m1/s1;
    YENNSFZGAPUOQB-XGCWNURASA-N    		 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)
    (C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F; CC1Cc2
    c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)
    OCCN5CC(C5)CF)F; C[CH]1Cc2c([nH]c3ccccc2
    3)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C
    5)cc4F; C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N
    1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F;
    C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)
    cc4F)F)N(CC(F)(C)C)C5C    		 (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
    39013
    U6E
    CHEMBL5085127    		 2 C16 H18 Cl N7 O S InChI=1S/C16H18ClN7OS/c1-
    8-6-26-16(20-8)23-14(25)9
    -2-4-10(5-3-9)24-7-19-11-
    12(18)21-15(17)22-13(11)2
    4/h6-7,9-10H,2-5H2,1H3,(H
    2,18,21,22)(H,20,23,25)/t
    9-,10+;
    JIOZKGZDCQTDDN-AOOOYVTPSA-N    		 Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c
    (N)nc(Cl)nc34)n1; Cc1csc(NC(=O)[CH]2CC[C
    H](CC2)n3cnc4c(N)nc(Cl)nc34)n1; Cc1csc(n
    1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)Cl    		 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
    39014
    U6F    		 3 C9 H18 N2 O24 P6 InChI=1S/C9H18N2O24P6/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(30-8)3-29-37(19,
    20)32-39(23,24)34-41(27,2
    8)35-40(25,26)33-38(21,22
    )31-36(16,17)18/h1-2,4,6-
    8,13-14H,3H2,(H,19,20)(H,
    21,22)(H,23,24)(H,25,26)(
    H,27,28)(H,10,12,15)(H2,1
    6,17,18)/t4-,6-,7-,8-/m1/
    s1;
    NJANLGXPTVMCFP-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(
    =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(
    O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O
    )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O[C@H]
    1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)N2C=CC(=O)NC2=O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
    39015
    U6G
    CHEMBL4791214    		 2 C24 H20 Cl2 N2 O2 InChI=1S/C24H20Cl2N2O2/c2
    5-20-9-7-17(8-10-20)23(29
    )27-15-16-6-11-22-18(13-1
    6)4-2-12-28(22)24(30)19-3
    -1-5-21(26)14-19/h1,3,5-1
    1,13-14H,2,4,12,15H2,(H,2
    7,29);
    XCOPXJUWALYDIJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)N2CCCc3c2ccc(c3)CNC(=
    O)c4ccc(cc4)Cl; Clc1ccc(cc1)C(=O)NCc2ccc
    3N(CCCc3c2)C(=O)c4cccc(Cl)c4; c4(ccc(C(=
    O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc
    4)Cl    		 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
    39016
    U6H
    CHEMBL5073844    		 2 C24 H25 N7 O2 InChI=1S/C24H25N7O2/c1-33
    -19-4-2-3-17(13-19)28-24(
    32)16-5-7-18(8-6-16)31-14
    -27-20-21(25)29-22(30-23(
    20)31)15-9-11-26-12-10-15
    /h2-4,9-14,16,18H,5-8H2,1
    H3,(H,28,32)(H2,25,29,30)
    /t16-,18+;
    JLJXNSYNQKBEKE-MAEOIBBWSA-N    		 COc1cccc(c1)NC(=O)C2CCC(CC2)n3cnc4c3nc(n
    c4N)c5ccncc5; COc1cccc(NC(=O)[CH]2CC[CH]
    (CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1; COc1
    cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N
    )nc(nc34)c5ccncc5)c1    		 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
    39017
    U6J
    ZINC000087528195    		 5 C6 H18 O24 P6 InChI=1S/C6H18O24P6/c7-1-
    2(25-31(8,9)10)4(27-33(14
    ,15)16)6(29-36(23,24)30-3
    5(20,21)22)5(28-34(17,18)
    19)3(1)26-32(11,12)13/h1-
    7H,(H,23,24)(H2,8,9,10)(H
    2,11,12,13)(H2,14,15,16)(
    H2,17,18,19)(H2,20,21,22)
    /t1-,2+,3-,4-,5+,6+;
    FFZGWHDHUIRNPY-KXXVROSKSA-N    		 O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=
    O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; C1(C(C(C(C(C
    1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O
    )O)OP(=O)(O)O)OP(=O)(O)O)O; O[C@@H]1[C@H
    ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]
    (O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(
    O)=O)[C@@H]1O[P](O)(O)=O; C1(OP(O)(=O)O)
    C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O)
    =O)OP(O)(O)=O)OP(=O)(O)O; [C@H]1([C@H](C
    ([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O    		 (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    39018
    U6K    		 1 C20 H23 N5 O4 InChI=1S/C20H23N5O4/c21-1
    8-13-5-7-25(19(13)24-10-2
    3-18)20-17(27)16(26)15(29
    -20)9-28-12-4-3-11-2-1-6-
    22-14(11)8-12/h1-8,10,13,
    15-20,26-27H,9,21H2,(H,23
    ,24)/t13-,15+,16+,17+,18+
    ,19-,20+/m0/s1;
    ZIYBQKLKBCWPQZ-AUENAHFOSA-N    		 c1cc2ccc(cc2nc1)OCC3C(C(C(O3)N4C=CC5C4NC
    =NC5N)O)O; c1cc2ccc(cc2nc1)OC[C@@H]3[C@H
    ]([C@H]([C@@H](O3)N4C=C[C@@H]5[C@H]4NC=N
    C5N)O)O; N[C@@H]1N=CN[C@@H]2[C@H]1C=CN2[
    C@@H]3O[C@H](COc4ccc5cccnc5c4)[C@@H](O)[
    C@H]3O; N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[
    CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol
    39019
    U6M
    CHEMBL472783
    ZINC000014975893    		 1 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-4
    -2-6(13)11-10(16)12(4)9-8
    (15)7(14)5(21-9)3-20-22(1
    7,18)19/h2,5,7-9,14-15H,3
    H2,1H3,(H,11,13,16)(H2,17
    ,18,19)/t5-,7-,8-,9-/m1/s
    1;
    CHBBJHPQYVYKFI-ZOQUXTDFSA-N    		 CC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O; O=P(O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1C)C(O)C2O; CC1=CC(=O)NC
    (=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O; CC1=CC
    (=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O; CC1=CC(=O)NC(=O)N1[C@@H]2O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 6-methyluridine 5'-(dihydrogen phosphate)
    39020
    U6N    		 5 C28 H27 Cl N4 O2 InChI=1S/C28H27ClN4O2/c1-
    4-6-15-33-23(5-2)24(20-13
    -10-14-21(29)18(20)3)25-2
    6(30-17-31-27(25)33)32-22
    (28(34)35)16-19-11-8-7-9-
    12-19/h7-14,17,22H,5,15-1
    6H2,1-3H3,(H,34,35)(H,30,
    31,32)/t22-/m1/s1;
    PMJJSYCWIFTUKH-JOCHJYFZSA-N    		 CCc1c(c2c(ncnc2n1CC#CC)NC(Cc3ccccc3)C(=O
    )O)c4cccc(c4C)Cl; CCc1c(c2c(ncnc2n1CC#CC
    )N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl;
    CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=
    O)c2c1c4cccc(Cl)c4C; CCc1n(CC#CC)c2ncnc(
    N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4
    C    		 (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    39021
    U6O
    CHEMBL3919426    		 1 C18 H19 N3 O4 S InChI=1S/C18H19N3O4S/c1-8
    -9(2)26-17(13(8)16-19-14(
    21-25-16)10-6-7-10)20-15(
    22)11-4-3-5-12(11)18(23)2
    4/h10H,3-7H2,1-2H3,(H,20,
    22)(H,23,24);
    RYWRDPDRJFAYQY-UHFFFAOYSA-N    		 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc
    (n3)C4CC4; Cc1c(sc(c1c2nc(no2)C3CC3)NC(=
    O)C4=C(CCC4)C(=O)O)C; O=C(Nc1sc(C)c(C)c1
    c1nc(no1)C1CC1)C=1CCCC=1C(=O)O    		 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    39022
    U6Q
    CHEMBL4515659    		 1 C24 H22 Cl N3 O2 S InChI=1S/C24H22ClN3O2S/c1
    -3-19-20(16-10-7-11-17(25
    )14(16)2)21-22(26-13-27-2
    3(21)31-19)28-18(24(29)30
    )12-15-8-5-4-6-9-15/h4-11
    ,13,18H,3,12H2,1-2H3,(H,2
    9,30)(H,26,27,28)/t18-/m1
    /s1;
    MLKUMODNHNMDBV-GOSISDBHSA-N    		 CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4
    cccc(c4C)Cl; CCc1c(c2c(ncnc2s1)N[C@H](Cc
    3ccccc3)C(=O)O)c4cccc(c4C)Cl; CCc1sc2ncn
    c(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c
    4C; CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)
    c2c1c4cccc(Cl)c4C    		 (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    39023
    U6R    		 1 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-21
    -12-6-4-11(5-7-12)16-14-1
    3(8-9-19(16)20)17-18-15(1
    4)10-2-3-10/h4-10,20H,2-3
    H2,1H3;
    GHHDCRXXTMGWKA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c-3c(nnc3ccn2O)C4CC4; COc1
    ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23    		 3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
    39024
    U6S
    CHEMBL5272860    		 2 C22 H20 N6 O InChI=1S/C22H20N6O/c29-22
    (27-19-13-23-10-8-17(19)1
    6-4-2-1-3-5-16)18-9-11-26
    -28-20(14-25-21(18)28)24-
    12-15-6-7-15/h1-5,8-11,13
    -15,24H,6-7,12H2,(H,27,29
    );
    UXFHOMCAQUWAHI-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccncc2NC(=O)c3ccnn4c3ncc4NCC
    5CC5; O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC
    5CC5)cnc34; O=C(Nc1cnccc1c1ccccc1)c1ccnn
    2c(cnc12)NCC1CC1    		 (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
    39025
    U6T
    CHEMBL5089380    		 2 C19 H19 F3 N6 O3 S InChI=1S/C19H19F3N6O3S/c2
    0-19(21,22)32(30,31)14-7-
    3-12(4-8-14)27-18(29)11-1
    -5-13(6-2-11)28-10-26-15-
    16(23)24-9-25-17(15)28/h3
    -4,7-11,13H,1-2,5-6H2,(H,
    27,29)(H2,23,24,25)/t11-,
    13+;
    QWZUCMUBFGMZFO-BJHJDKERSA-N    		 c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)
    S(=O)(=O)C(F)(F)F; Nc1ncnc2n(cnc12)[CH]3
    CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(
    F)(F)F; Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](
    CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F    		 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
    39026
    U6V
    CHEMBL4637053    		 2 C28 H35 F N4 O3 S InChI=1S/C28H35FN4O3S/c29
    -26-11-7-25(8-12-26)21-33
    (20-16-24-9-13-27(14-10-2
    4)37(31,35)36)28(34)22-32
    (18-4-17-30)19-15-23-5-2-
    1-3-6-23/h1-3,5-14H,4,15-
    22,30H2,(H2,31,35,36);
    PTOFZDQATQXAPS-UHFFFAOYSA-N    		 NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S]
    (N)(=O)=O)Cc3ccc(F)cc3; c1ccc(cc1)CCN(CC
    CN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc
    (cc3)F; C(c1ccc(F)cc1)N(CCc2ccc(cc2)S(N)
    (=O)=O)C(CN(CCc3ccccc3)CCCN)=O    		 N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    39027
    U6W
    CHEMBL478640
    ZINC000001596395    		 1 C5 H6 O2 InChI=1S/C5H6O2/c1-4-2-3-
    5(6)7-4/h2H,3H2,1H3;
    QOTQFLOTGBBMEX-UHFFFAOYSA-N    		 CC1=CCC(=O)O1 5-methyl-3~{H}-furan-2-one;
    alpha-angelica lactone
    39028
    U6X    		 1 C15 H23 N3 O4 S InChI=1S/C15H23N3O4S/c1-3
    -18-8-4-5-11(18)10-17-15(
    19)13-9-12(23(16,20)21)6-
    7-14(13)22-2/h6-7,9,11H,3
    -5,8,10H2,1-2H3,(H,17,19)
    (H2,16,20,21)/t11-/m0/s1;
    BGRJTUBHPOOWDU-NSHDSACASA-N    		 CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N;
    CCN1CCC[CH]1CNC(=O)c2cc(ccc2OC)[S](N)(=O
    )=O; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=
    O)(=O)N; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC
    )[S](N)(=O)=O    		 Levosulpiride;
    ~{N}-[[(2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide
    39029
    U6Y    		 1 C29 H41 N5 O7 InChI=1S/C29H41N5O7/c1-17
    (2)12-23(34-15-21(14-24(3
    4)35)32-29(40)41-16-18-6-
    4-3-5-7-18)27(38)33-22(13
    -19-10-11-30-26(19)37)25(
    36)28(39)31-20-8-9-20/h3-
    7,17,19-23,25,36H,8-16H2,
    1-2H3,(H,30,37)(H,31,39)(
    H,32,40)(H,33,38)/t19-,21
    -,22-,23-,25+/m0/s1;
    CJHGCZGBAUVONS-TVLDRFKXSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2
    )O)N3CC(CC3=O)NC(=O)OCc4ccccc4; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](
    C(=O)NC2CC2)O)N3C[C@H](CC3=O)NC(=O)OCc4c
    cccc4; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(
    =O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1; C
    C(C)C[C@H](N1C[C@H](CC1=O)NC(=O)OCc2cccc
    c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O
    )C(=O)NC4CC4; CC(C)C[CH](N1C[CH](CC1=O)N
    C(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O
    )[CH](O)C(=O)NC4CC4    		 benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
    39030
    U6Z
    CHEMBL572
    DB00698
    ZINC000003875368    		 0 C8 H6 N4 O5 InChI=1S/C8H6N4O5/c13-6-4
    -11(8(14)10-6)9-3-5-1-2-7
    (17-5)12(15)16/h1-3H,4H2,
    (H,10,13,14)/b9-3+;
    NXFQHRVNIOXGAQ-YCRREMRBSA-N    		 O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1; c1
    cc(oc1C=NN2CC(=O)NC2=O)N(=O)=O; c1cc(oc1
    /C=N/N2CC(=O)NC2=O)N(=O)=O; O=C1CN(/N=C/
    c2oc(cc2)[N](=O)=O)C(=O)N1    		 1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;
    Nitrofurantoin
    39031
    U70
    CHEMBL5290513    		 2 C22 H21 Cl2 N7 S InChI=1S/C22H21Cl2N7S/c1-
    11-9-32-21(27-11)22(10-25
    )13-5-6-31(8-14(13)22)16-
    7-26-19-18(29-30-20(19)28
    -16)12-3-2-4-15(23)17(12)
    24/h2-4,7,9,13-14H,5-6,8,
    10,25H2,1H3,(H,28,29,30)/
    t13-,14+,22+/m1/s1;
    BDJJZYXDJQVPIV-QLEMLULZSA-N    		 Cc1csc(n1)[C@@]2(CN)[C@@H]3CCN(C[C@H]23)
    c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl; Cc1csc
    (n1)C2(C3C2CN(CC3)c4cnc5c([nH]nc5n4)c6cc
    cc(c6Cl)Cl)CN; Cc1csc(n1)[C@]2([C@H]3[C@
    @H]2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl
    )Cl)CN; Cc1csc(n1)[C]2(CN)[CH]3CCN(C[CH]
    23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl    		 [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
    39032
    U71
    ZINC000095636532    		 1 C6 H19 O27 P7 InChI=1S/C6H19O27P7/c7-34
    (8,9)27-1-2(28-35(10,11)1
    2)4(30-37(16,17)18)6(32-4
    0(25,26)33-39(22,23)24)5(
    31-38(19,20)21)3(1)29-36(
    13,14)15/h1-6H,(H,25,26)(
    H2,7,8,9)(H2,10,11,12)(H2
    ,13,14,15)(H2,16,17,18)(H
    2,19,20,21)(H2,22,23,24)/
    t1-,2-,3-,4+,5-,6-/m0/s1;
    UPHPWXPNZIOZJL-CNWJWELYSA-N    		 O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@
    @H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O
    )(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)
    (O)=O; C1(C(C(OP(O)(O)=O)C(OP(O)(OP(O)(O
    )=O)=O)C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=
    O)O)OP(O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O
    )(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]
    1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O)(O)O)O
    P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O)OP(=O)(O)O; [C@H]1([C@H](C([
    C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(
    =O)(O)O    		 (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    39033
    U72    		 4 C12 H15 N3 InChI=1S/C12H15N3/c1-14-8
    -10-5-2-4-9-6-3-7-15(11(9
    )10)12(14)13/h2,4-5,13H,3
    ,6-8H2,1H3/b13-12+;
    STPBYFBWXRKLRN-OUKQBFOZSA-N    		 [H]/N=C/1\N(Cc2cccc3c2N1CCC3)C; CN1Cc2cc
    cc3CCCN(C1=N)c23; CN1Cc2cccc3c2N(C1=N)CC
    C3    		 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine;
    3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine
    39034
    U73
    DB08677    		 1 C13 H15 N3 O S InChI=1S/C13H15N3OS/c1-9(
    2)11-8-15-13(18-11)16-12(
    17)6-10-4-3-5-14-7-10/h3-
    5,7-9H,6H2,1-2H3,(H,15,16
    ,17);
    WQZOOPQQADNJEG-UHFFFAOYSA-N    		 CC(C)C1=CN/C(=N/C(=O)Cc2cccnc2)/S1; CC(C
    )C1=CNC(S1)=NC(=O)Cc2cccnc2; CC(C)C1=CNC
    (=NC(=O)Cc2cccnc2)S1; O=C(\N=C1/SC(=CN1)
    C(C)C)Cc2cccnc2    		 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
    39035
    U74    		 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-20-
    12-6-4-10(5-7-12)15-14-13
    (8-9-17-15)18-19-16(14)11
    -2-3-11/h4-9,11H,2-3H2,1H
    3,(H,18,19);
    MDGTTXDVZGRPBW-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c3c(ccn2)[nH]nc3C4CC4; COc
    1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23    		 3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine
    39036
    U75
    CHEMBL3828771
    ZINC000584905714    		 5 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-3-
    20-19(21(24)27-23(25)26-2
    0)6-4-5-14-11-17(13-18(12
    -14)30-2)15-7-9-16(10-8-1
    5)22(28)29/h7-13H,3,5H2,1
    -2H3,(H,28,29)(H4,24,25,2
    6,27);
    VLQRVOAJCWFFQG-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(
    cc3)C(O)=O; CCc1c(c(nc(n1)N)N)C#CCc2cc(c
    c(c2)OC)c3ccc(cc3)C(=O)O    		 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid;
    3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid;
    UCP1175
    39037
    U76    		 1 C30 H41 F2 N5 O7 InChI=1S/C30H41F2N5O7/c1-
    16(2)9-24(28(41)36-23(12-
    18-7-8-33-27(18)40)26(39)
    29(42)34-21-3-4-21)37-14-
    22(5-6-25(37)38)35-30(43)
    44-15-17-10-19(31)13-20(3
    2)11-17/h10-11,13,16,18,2
    1-24,26,39H,3-9,12,14-15H
    2,1-2H3,(H,33,40)(H,34,42
    )(H,35,43)(H,36,41)/t18-,
    22-,23-,24-,26+/m0/s1;
    NMYLRAOUIBCXHJ-PPCGFTSFSA-N    		 CC(C)C[C@H](N1C[C@H](CCC1=O)NC(=O)OCc2cc
    (F)cc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)C(=O)NC4CC4; CC(C)C[CH](N1C[CH]
    (CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[CH
    ](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N
    3CC(CCC3=O)NC(=O)OCc4cc(cc(c4)F)F; CC(C)
    C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@
    H](C(=O)NC2CC2)O)N3C[C@H](CCC3=O)NC(=O)O
    Cc4cc(cc(c4)F)F; O=C1NCCC1CC(NC(=O)C(CC(
    C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C
    (O)C(=O)NC1CC1    		 (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
    39038
    U77
    CHEMBL4633714    		 3 C26 H31 N3 O6 S InChI=1S/C26H31N3O6S/c27-
    36(33,34)24-10-8-22(9-11-
    24)13-17-29(19-23-7-4-18-
    35-23)25(30)20-28(16-14-2
    6(31)32)15-12-21-5-2-1-3-
    6-21/h1-11,18H,12-17,19-2
    0H2,(H,31,32)(H2,27,33,34
    );
    VOLPYGCWCBVKEI-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c
    c2)S(=O)(=O)N)Cc3ccco3; c1c(ccc(c1)CCN(C
    (CN(CCc2ccccc2)CCC(O)=O)=O)Cc3occc3)S(N)
    (=O)=O; N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C
    (=O)CN(CCC(O)=O)CCc3ccccc3)cc1    		 N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
    39039
    U78
    ZINC000058289717    		 2 C11 H15 N O InChI=1S/C11H15NO/c1-9-5-
    3-4-6-11(9)7-8-12-10(2)13
    /h3-6H,7-8H2,1-2H3,(H,12,
    13);
    OAMCTZZCYXDSLI-UHFFFAOYSA-N    		 Cc1ccccc1CCNC(=O)C; CC(=O)NCCc1ccccc1C ~{N}-[2-(2-methylphenyl)ethyl]ethanamide
    39040
    U79    		 2 C44 H38 N8 O5 S2 InChI=1S/C44H38N8O5S2/c1-
    24-6-19-35(41-38(24)33(21
    -45)23-46-41)51-59(55,56)
    34-17-7-28(8-18-34)22-47-
    43(54)32-15-11-30(12-16-3
    2)29-9-13-31(14-10-29)40-
    39-25(2)26(3)58-44(39)52-
    27(4)49-50-42(52)36(48-40
    )20-37(53)57-5/h6-19,23,3
    6,46,51H,20,22H2,1-5H3,(H
    ,47,54)/t36-/m0/s1;
    HHSZFSOLNUHGMP-BHVANESWSA-N    		 Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(
    cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=N[C@H]
    (c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC; Cc1
    ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3
    )CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=NC(c7nnc(
    n7-c8c6c(c(s8)C)C)C)CC(=O)OC; COC(=O)C[C
    @@H]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4cc
    c(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N
    )c7c(C)c(C)sc7n8c(C)nnc18; COC(=O)C[CH]1
    N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4
    )[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(
    C)c(C)sc7n8c(C)nnc18    		 methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate
    39041
    U7A
    CHEMBL4649113    		 1 C29 H34 N4 O3 S InChI=1S/C29H34N4O3S/c30-
    19-7-20-32(21-16-25-8-3-1
    -4-9-25)24-29(34)33(22-17
    -26-10-5-2-6-11-26)23-18-
    27-12-14-28(15-13-27)37(3
    1,35)36/h1-6,8-15H,7,16-1
    8,20-24H2,(H2,31,35,36);
    XZPNEWBDLFUWEA-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)C
    Cc3ccc(cc3)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3
    )cc1; c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC
    #N)=O)CCc3ccccc3)S(N)(=O)=O    		 N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    39042
    U7B
    CHEMBL3236427
    ZINC000013516753    		 0 C9 H12 F2 N3 O7 P InChI=1S/C9H12F2N3O7P/c10
    -9(11)6(15)4(3-20-22(17,1
    8)19)21-7(9)14-2-1-5(12)1
    3-8(14)16/h1-2,4,6-7,15H,
    3H2,(H2,12,13,16)(H2,17,1
    8,19)/t4-,6-,7-/m1/s1;
    KNTREFQOVSMROS-QPPQHZFASA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(
    O)=O)[C@@H](O)C2(F)F; C1=CN(C(=O)N=C1N)C
    2C(C(C(O2)COP(=O)(O)O)O)(F)F; NC1=NC(=O)
    N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)C
    2(F)F; C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([
    C@H](O2)COP(=O)(O)O)O)(F)F    		 2'-deoxy-2'2'-difluorodeoxycytidine;
    [(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    39043
    U7C    		 1 C12 H8 N2 O3 InChI=1S/C12H8N2O3/c15-12
    (16)10-5-11(17-14-10)8-6-
    13-9-4-2-1-3-7(8)9/h1-6,1
    3H,(H,15,16);
    LTJHKDMGKKYAIF-UHFFFAOYSA-N    		 OC(=O)c1cc(on1)c2c[nH]c3ccccc23; c1ccc2c
    (c1)c(c[nH]2)c3cc(no3)C(=O)O    		 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid
    39044
    U7D
    CHEMBL2134995
    ZINC000000383396    		 0 C14 H12 F3 N3 S InChI=1S/C14H12F3N3S/c1-9
    -5-6-18-12(7-9)20-13(21)1
    9-11-4-2-3-10(8-11)14(15,
    16)17/h2-8H,1H3,(H2,18,19
    ,20,21);
    FSUJUFLZGYFLEM-UHFFFAOYSA-N    		 Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F; Cc
    1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1    		 1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea;
    CHEMBL2134995
    39045
    U7E
    ZINC000095221676    		 1 C7 H7 N5 O2 S InChI=1S/C7H7N5O2S/c8-15(
    13,14)6-3-1-2-5(4-6)7-9-1
    1-12-10-7/h1-4H,(H2,8,13,
    14)(H,9,10,11,12);
    BIOBAIFFWOWFPU-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2; c1cc(c
    c(c1)S(=O)(=O)N)c2[nH]nnn2    		 5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE
    39046
    U7F    		 2 C13 H17 F3 N O4 P InChI=1S/C13H17F3NO4P/c1-
    8(2)7-11(22(19,20)21)12(1
    8)17-10-5-3-9(4-6-10)13(1
    4,15)16/h3-6,8,11H,7H2,1-
    2H3,(H,17,18)(H2,19,20,21
    )/t11-/m1/s1;
    ORECNCXKBPLBGJ-LLVKDONJSA-N    		 CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)[P]
    (O)(O)=O; CC(C)CC(C(=O)Nc1ccc(cc1)C(F)(F
    )F)P(=O)(O)O; CC(C)C[C@H](C(=O)Nc1ccc(cc
    1)C(F)(F)F)P(=O)(O)O; CC(C)C[CH](C(=O)Nc
    1ccc(cc1)C(F)(F)F)[P](O)(O)=O    		 [(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid
    39047
    U7G
    CHEMBL4633807    		 1 C26 H34 N4 O4 S InChI=1S/C26H34N4O4S/c27-
    15-5-16-29(17-13-22-6-2-1
    -3-7-22)21-26(31)30(20-24
    -8-4-19-34-24)18-14-23-9-
    11-25(12-10-23)35(28,32)3
    3/h1-4,6-12,19H,5,13-18,2
    0-21,27H2,(H2,28,32,33);
    UAMDHZJOGXWLGH-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S
    (=O)(=O)N)Cc3ccco3; NCCCN(CCc1ccccc1)CC(
    =O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3;
    c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCCN)=O)C
    c3occc3)S(N)(=O)=O    		 N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    39048
    U7H    		 4 C27 H29 N5 O2 InChI=1S/C27H29N5O2/c1-20
    -24(21-7-4-3-5-8-21)18-32
    (29-20)19-27(2,34)26(33)3
    1-15-13-30(14-16-31)25-10
    -6-9-22-17-28-12-11-23(22
    )25/h3-12,17-18,34H,13-16
    ,19H2,1-2H3/t27-/m0/s1;
    NIAOQHXCKBVCFC-MHZLTWQESA-N    		 Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4c
    nccc34)cc1c5ccccc5; Cc1nn(C[C](C)(O)C(=O
    )N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5; C
    c1c(cn(n1)C[C@@](C)(C(=O)N2CCN(CC2)c3ccc
    c4c3ccnc4)O)c5ccccc5; Cc1c(cn(n1)CC(C)(C
    (=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5    		 2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one;
    (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one
    39049
    U7I    		 3 C10 H13 F N2 O5 InChI=1S/C10H13FN2O5/c1-1
    0(11)7(16)5(4-14)18-8(10)
    13-3-2-6(15)12-9(13)17/h2
    -3,5,7-8,14,16H,4H2,1H3,(
    H,12,15,17)/t5-,7-,8-,10-
    /m1/s1;
    ARKKGZQTGXJVKW-VPCXQMTMSA-N    		 CC1(C(C(OC1N2C=CC(=O)NC2=O)CO)O)F; C[C]1
    (F)[CH](O)[CH](CO)O[CH]1N2C=CC(=O)NC2=O;
    O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F; C[
    C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O
    )CO)O)F; C[C@@]1(F)[C@H](O)[C@@H](CO)O[C
    @H]1N2C=CC(=O)NC2=O    		 2'-deoxy-2'-fluoro-2'-methyluridine;
    PSI-6206
    39050
    U7J
    CHEMBL4642599    		 2 C32 H35 N3 O5 S InChI=1S/C32H35N3O5S/c33-
    41(39,40)30-14-11-26(12-1
    5-30)17-21-35(23-27-10-13
    -28-8-4-5-9-29(28)22-27)3
    1(36)24-34(20-18-32(37)38
    )19-16-25-6-2-1-3-7-25/h1
    -15,22H,16-21,23-24H2,(H,
    37,38)(H2,33,39,40);
    PYCJQGYVMKZBRZ-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c
    c2)S(=O)(=O)N)Cc3ccc4ccccc4c3; N[S](=O)(
    =O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC
    (O)=O)CCc4ccccc4)cc1; C(=O)(N(Cc2ccc1ccc
    cc1c2)CCc3ccc(cc3)S(N)(=O)=O)CN(CCc4cccc
    c4)CCC(O)=O    		 N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
    39051
    U7K    		 4 C27 H29 N5 O2 S InChI=1S/C27H29N5O2S/c1-2
    7(34,18-29-26-32-12-4-7-1
    9-5-3-9-23(35-26)24(19)32
    )25(33)31-15-13-30(14-16-
    31)22-8-2-6-20-17-28-11-1
    0-21(20)22/h2-3,5-6,8-11,
    17,34H,4,7,12-16,18H2,1H3
    /b29-26+/t27-/m0/s1;
    QZFUDKGJJOEDLX-PTRKPBRWSA-N    		 CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(C
    C4)c5cccc6c5ccnc6)O; C[C@](C/N=C/1\N2CCC
    c3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5c
    cnc6)O; C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C
    (=O)N4CCN(CC4)c5cccc6cnccc56; C[C](O)(CN
    =C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5ccc
    c6cnccc56    		 (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one;
    (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one
    39052
    U7L    		 2 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-16
    -6-9(8-4-2-3-5-11(8)16)13
    -10(7-17)12(14(18)19)15-2
    0-13/h2-6,17H,7H2,1H3,(H,
    18,19);
    JJKVKHLXSDXTKH-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)c3c(c(no3)C(=O)O)CO; Cn1
    cc(c2onc(C(O)=O)c2CO)c3ccccc13    		 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid
    39053
    U7M    		 2 C11 H17 N3 O3 S InChI=1S/C11H17N3O3S/c1-2
    -3-8-13-11(15)14-9-4-6-10
    (7-5-9)18(12,16)17/h4-7H,
    2-3,8H2,1H3,(H2,12,16,17)
    (H2,13,14,15);
    KRWAZLNUJVEUNK-UHFFFAOYSA-N    		 CCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCCCNC(
    =O)Nc1ccc(cc1)[S](N)(=O)=O    		 1-butyl-3-(4-sulfamoylphenyl)urea;
    4-(3-butylureido)benzenesulfonamide
    39054
    U7O    		 1 C18 H22 N4 O3 InChI=1S/C18H22N4O3/c1-9(
    2)22-15-10(3)12(7-8-13(15
    )20(5)18(22)25)16(23)14-1
    1(4)19-21(6)17(14)24/h7-9
    ,24H,1-6H3;
    HRHBRYPNLOMYFW-UHFFFAOYSA-N    		 CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C
    )nn(C)c3O; Cc1c(ccc2c1N(C(=O)N2C)C(C)C)C
    (=O)c3c(nn(c3O)C)C    		 5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
    39055
    U7P
    CHEMBL132778
    ZINC000003932545    		 4 C24 H29 N O InChI=1S/C24H29NO/c1-23-1
    1-9-18(26)14-17(23)5-6-19
    -21-8-7-20(16-4-3-13-25-1
    5-16)24(21,2)12-10-22(19)
    23/h3-4,7,13-15,19,21-22H
    ,5-6,8-12H2,1-2H3/t19-,21
    -,22-,23-,24+/m0/s1;
    GYJZZAJJENTSTP-NHFPKVKZSA-N    		 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]
    4([C@H]3CC=C4c5cccnc5)C; C[C]12CCC(=O)C=
    C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc
    5; C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=C
    C(=O)CC4)CC5)C; CC12CCC(=O)C=C1CCC3C2CCC
    4(C3CC=C4c5cccnc5)C; C[C@]12CCC(=O)C=C1C
    C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5c
    ccnc5    		 (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one;
    3-keto-delta4-abiraterone analog
    39056
    U7Q
    CHEMBL5094611    		 1 C15 H10 F4 N2 InChI=1S/C15H10F4N2/c16-1
    2-5-3-11(4-6-12)2-1-8-20-
    13-7-9-21-14(10-13)15(17,
    18)19/h3-7,9-10H,8H2,(H,2
    0,21);
    LOCKKGFITVJYKW-UHFFFAOYSA-N    		 c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F; Fc1c
    cc(cc1)C#CCNc2ccnc(c2)C(F)(F)F    		 ~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
    39057
    U7R    		 1 C22 H21 F N4 O4 S InChI=1S/C22H21FN4O4S/c1-
    26-12-19(18-11-15(32(3,29
    )30)5-7-21(18)31-2)17-10-
    14(4-6-16(17)22(26)28)20-
    13-27(9-8-23)25-24-20/h4-
    7,10-13H,8-9H2,1-3H3;
    UPJSJOPWDGOEFC-UHFFFAOYSA-N    		 FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3
    OC)S(C)(=O)=O)c2c1; COc1ccc(cc1C2=CN(C)C
    (=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
    ; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc
    (ccc4OC)S(=O)(=O)C    		 (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one
    39058
    U7S
    CHEMBL1631216
    ZINC000003821131    		 1 C20 H21 Br F N3 O S InChI=1S/C20H21BrFN3OS/c1
    -12-17(27-20(13(2)22)19(1
    2)21)11-23-8-5-9-24-18-10
    -16(26)14-6-3-4-7-15(14)2
    5-18/h3-4,6-7,10,23H,2,5,
    8-9,11H2,1H3,(H2,24,25,26
    );
    BGJMKHPWCFXMOW-UHFFFAOYSA-N    		 Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccc
    cc3N2; c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=
    O)cccc2)s3)C)\C(=C)F; Cc1c(Br)c(sc1CNCCC
    NC2=CC(=O)c3ccccc3N2)C(F)=C    		 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one
    39059
    U7T    		 0 C12 H14 N5 O6 P InChI=1S/C12H14N5O6P/c18-
    6-3-8(23-7(6)4-22-24(20)2
    1)17-11-9(15-12(17)19)10-
    13-1-2-16(10)5-14-11/h1-2
    ,5-8,18,20-21H,3-4H2,(H,1
    5,19)/t6-,7+,8+/m0/s1;
    RDYCXWJDONFONO-XLPZGREQSA-N    		 O[CH]1C[CH](O[CH]1COP(O)O)N2C(=O)Nc3c4nc
    cn4cnc23; c1cn2cnc3c(c2n1)NC(=O)N3[C@H]4
    C[C@@H]([C@H](O4)COP(O)O)O; c1cn2cnc3c(c
    2n1)NC(=O)N3C4CC(C(O4)COP(O)O)O; O[C@H]1
    C[C@@H](O[C@@H]1COP(O)O)N2C(=O)Nc3c4nccn
    4cnc23    		 [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite;
    7,8-dihydro-8-oxo-1,N6-ethenoadenine
    39060
    U7U    		 3 C10 H18 Mn Mo6 O24 InChI=1S/2C5H9O3.Mn.6Mo.1
    8O/c2*1-5(2-6,3-7)4-8;;;;
    ;;;;;;;;;;;;;;;;;;;;;/h2*
    2-4H2,1H3;;;;;;;;;;;;;;;;
    ;;;;;;;;;/q2*+6;;;;;;;;;;
    ;;;;12*-1;
    MAWUAWMKVXEIFO-UHFFFAOYSA-N    		 CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([
    O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[
    O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]
    3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O-
    ])C)([O-])[O-])([O-])[O-])([O-])[O-]; CC
    12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([
    O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13
    ([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]
    %16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)
    [O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%
    14)[O++]8%15C2    		 Mn-Mo(6)-O(24)-C(10) cluster;
    methyl-functionalised Anderson-Evans polyoxometalate
    39061
    U7V
    CHEMBL1257051
    DB14569
    ZINC000043100956    		 0 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-21-16(20-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    XFALPSLJIHVRKE-GFCCVEGCSA-N    		 Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=
    O)CO; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C
    [C@H](CO)OC4=O; c2cc(c1nn(C)nn1)ncc2c3c(
    F)cc(cc3)N4CC(OC4=O)CO; Cn1nnc(n1)c2ccc(
    cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O; Cn1nc(n
    n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)
    CO    		 Tedizolid;
    torezolid;
    Sivextro, TR-700
    39062
    U7W
    ZINC000054748646    		 1 C16 H16 N4 O S InChI=1S/C16H16N4OS/c1-11
    -12-7-9-22-15(12)6-8-19(1
    1)16(21)10-20-14-5-3-2-4-
    13(14)17-18-20/h2-5,7,9,1
    1H,6,8,10H2,1H3/t11-/m0/s
    1;
    IIZZXFYIZNJNIS-NSHDSACASA-N    		 C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
    ; C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
    ; C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3;
    CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3    		 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone
    39063
    U7X    		 1 C24 H19 F2 N5 O2 InChI=1S/C24H19F2N5O2/c1-
    30-12-15-10-14(4-9-19(15)
    29-30)18-11-20-22(21(28-2
    7-20)13-2-3-13)31(23(18)3
    2)16-5-7-17(8-6-16)33-24(
    25)26/h4-13,24H,2-3H2,1H3
    ,(H,27,28);
    QEASMQZYZCGOSA-UHFFFAOYSA-N    		 Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C
    3=O)c6ccc(OC(F)F)cc6; Cn1cc2cc(ccc2n1)C3
    =Cc4c(c([nH]n4)C5CC5)N(C3=O)c6ccc(cc6)OC
    (F)F    		 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
    39064
    U7Y    		 0 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-16(20-21-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    WFAZKGCKGCUHAN-GFCCVEGCSA-N    		 c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO)
    F)n(C)nnn4; Cn1nnnc1c2ccc(cn2)c3ccc(cc3F
    )N4C[CH](CO)OC4=O; Cn1nnnc1c2ccc(cn2)c3c
    cc(cc3F)N4C[C@H](CO)OC4=O; Cn1c(nnn1)c2c
    cc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO; Cn
    1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)
    CO    		 Tedizolid isomer;
    (5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one
    39065
    U7Z
    CHEMBL4632436    		 1 C18 H18 Cl N3 O4 S InChI=1S/C18H18ClN3O4S/c1
    9-16-4-2-1-3-15(16)18(24)
    22-11-9-21(10-12-22)17(23
    )13-5-7-14(8-6-13)27(20,2
    5)26/h1-8H,9-12H2,(H2,20,
    25,26);
    ZWAGEDFCAJXKDS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=
    O)c3ccccc3Cl; c1ccc(c(c1)C(=O)N2CCN(CC2)
    C(=O)c3ccc(cc3)S(=O)(=O)N)Cl    		 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide;
    4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative
    39066
    U81
    CHEMBL4297370
    DB12262
    ZINC000043173277    		 1 C19 H19 Br2 N3 O2 S InChI=1S/C19H19Br2N3O2S/c
    20-11-8-12-14(2-6-26-18(1
    2)13(21)9-11)22-4-1-5-23-
    17-10-16(25)19-15(24-17)3
    -7-27-19/h3,7-10,14,22H,1
    -2,4-6H2,(H2,23,24,25)/t1
    4-/m1/s1;
    NNTYBKTXMKBRFA-CQSZACIVSA-N    		 c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(
    cc4Br)Br; Brc1cc(Br)c2OCC[C@@H](NCCCNC3=
    CC(=O)c4sccc4N3)c2c1; c1csc2c1NC(=CC2=O)
    NCCCNC3CCOc4c3cc(cc4Br)Br; Brc1cc(Br)c2O
    CC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1; c1(
    Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs
    4)=O    		 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one
    39067
    U82
    CHEMBL4777288    		 1 C20 H19 N3 O InChI=1S/C20H19N3O/c1-20(
    2,3)15-6-4-13(5-7-15)16-1
    2-24-18-9-8-17(23-19(16)1
    8)14-10-21-22-11-14/h4-12
    H,1-3H3,(H,21,22);
    OOLXXVMFVSTNLJ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)c2coc3c2nc(cc3)c4c[nH]
    nc4; CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4
    c[nH]nc4    		 3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine;
    3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine
    39068
    U83    		 1 C37 H44 Cl N O8 S InChI=1S/C37H44ClNO8S/c1-
    44-30-17-15-24(21-31(30)4
    5-2)14-16-29(26-11-8-12-2
    7(22-26)46-23-34(40)41)47
    -37(43)28-13-6-7-20-39(28
    )36(42)35(25-9-4-3-5-10-2
    5)32-18-19-33(38)48-32/h8
    ,11-12,15,17-19,21-22,25,
    28-29,35H,3-7,9-10,13-14,
    16,20,23H2,1-2H3,(H,40,41
    )/t28-,29+,35+/m0/s1;
    GTUUVVDLKBPWFG-JVLQLMMJSA-N    		 COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O
    )OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4
    )Cl)C5CCCCC5; COc1ccc(CC[CH](OC(=O)[CH]2
    CCCCN2C(=O)[CH](C3CCCCC3)c4sc(Cl)cc4)c5c
    ccc(OCC(O)=O)c5)cc1OC; COc1ccc(cc1OC)CCC
    (c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C
    (c4ccc(s4)Cl)C5CCCCC5; COc1ccc(CC[C@@H](
    OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c
    4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC    		 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
    39069
    U85
    CHEMBL1963130
    ZINC000102947691    		 2 C26 H26 N7 InChI=1S/C26H26N7/c1-31(2
    )23-11-13-32(14-12-23)15-
    19-3-7-21(8-4-19)22-9-5-2
    0(6-10-22)16-33-18-30-25(
    27)24-26(33)29-17-28-24/h
    3-14,17-18H,15-16,27H2,1-
    2H3/q+1;
    YZNBHTPOBJOYMF-UHFFFAOYSA-N    		 CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)C
    n4cnc(c-5ncnc45)N; N1=C2C(N=C1)=C(N=CN2C
    c5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5)
    N; CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc
    (N)c5ncnc45)cc3)cc1    		 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium
    39070
    U86    		 2 C20 H20 N4 O2 InChI=1S/C20H20N4O2/c1-2-
    17-16(18(21)24-20(22)23-1
    7)10-12-6-8-13(9-7-12)14-
    4-3-5-15(11-14)19(25)26/h
    3-9,11H,2,10H2,1H3,(H,25,
    26)(H4,21,22,23,24);
    SVZPEOABUWMNSO-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O
    )=O; CCc1c(c(nc(n1)N)N)Cc2ccc(cc2)c3cccc
    (c3)C(=O)O    		 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
    39071
    U87    		 1 C26 H34 Cl2 N8 O5 InChI=1S/C26H34Cl2N8O5/c2
    7-16-4-3-14-13(8-31-9-15(
    14)19(16)28)2-1-6-35(7-5-
    17(29)26(39)40)10-18-21(3
    7)22(38)25(41-18)36-12-34
    -20-23(30)32-11-33-24(20)
    36/h3-4,11-13,17-18,21-22
    ,25,31,37-38H,1-2,5-10,29
    H2,(H,39,40)(H2,30,32,33)
    /t13-,17-,18+,21+,22+,25+
    /m0/s1;
    LJUSEDZPCVZRMF-RYHYOYCJSA-N    		 c1cc(c(c2c1C(CNC2)CCCN(CCC(C(=O)O)N)CC3C
    (C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl; N[CH](
    CCN(CCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O
    [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)
    =O; C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc
    2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O
    ; c1cc(c(c2c1[C@H](CNC2)CCCN(CC[C@@H](C(
    =O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4c
    nc5c4ncnc5N)O)O)Cl)Cl; N[C@@H](CCN(CCC[C
    @H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([
    C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O    		 5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
    39072
    U88
    CHEMBL4065457
    ZINC000012471766    		 11 C3 H2 N2 O2 S InChI=1S/C3H2N2O2S/c6-5(7
    )3-1-4-2-8-3/h1-2H;
    VVVCJCRUFSIVHI-UHFFFAOYSA-N    		 c1c(scn1)N(=O)=O; O=[N](=O)c1scnc1 5-nitro-1,3-thiazole;
    halicin
    39073
    U89
    ZINC000040331395    		 2 C27 H38 N7 O12 P S InChI=1S/C27H38N7O12PS/c2
    8-23-18(25(40)33-27(29)32
    -23)4-3-12-34(21(36)15-48
    -14-20(35)30-11-1-2-13-46
    -47(43,44)45)17-7-5-16(6-
    8-17)24(39)31-19(26(41)42
    )9-10-22(37)38/h5-8,19H,1
    -4,9-15H2,(H,30,35)(H,31,
    39)(H,37,38)(H,41,42)(H2,
    43,44,45)(H5,28,29,32,33,
    40)/t19-/m0/s1;
    WIBNWPBCQGWSJV-IBGZPJMESA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCC2
    =C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O
    )(O)O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCC
    O[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC(
    O)=O)C(O)=O)C(=O)N1)N; c1cc(ccc1C(=O)N[C
    @@H](CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O
    )N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O; O=C1C
    (=C(N=C(N)N1)N)CCCN(c2ccc(C(=O)NC(C(=O)O
    )CCC(=O)O)cc2)C(=O)CSCC(=O)NCCCCOP(=O)(O
    )O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P
    ](O)(O)=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O)C(=O)N1)N    		 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
    39074
    U8B    		 6 C22 H29 N5 O9 S2 InChI=1S/C22H29N5O9S2/c23
    -13(18(33)34)6-7-15(29)25
    -14(17(32)24-9-16(30)31)1
    0-38-22(8-12-4-2-1-3-5-12
    )20(36)26-21(37,11-28)19(
    35)27-22/h1-5,13-14,28,37
    H,6-11,23H2,(H,24,32)(H,2
    5,29)(H,26,36)(H,27,35)(H
    ,30,31)(H,33,34)/t13-,14-
    ,21+,22+/m0/s1;
    BVLPJUGYSWKCGB-HCIHMXRSSA-N    		 c1ccc(cc1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)
    S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](
    C(=O)O)N; N[CH](CCC(=O)N[CH](CS[C]1(Cc2c
    cccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=
    O)C(O)=O; c1ccc(cc1)CC2(C(=O)NC(C(=O)N2)
    (CO)S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O
    )N; N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(Cc2c
    cccc2)NC(=O)[C@](S)(CO)NC1=O)C(=O)NCC(O)
    =O)C(O)=O    		 (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
    39075
    U8C    		 1 C37 H45 N O8 S InChI=1S/C37H45NO8S/c1-43
    -31-19-17-25(22-32(31)44-
    2)16-18-30(27-12-8-13-28(
    23-27)45-24-34(39)40)46-3
    7(42)29-14-6-7-20-38(29)3
    6(41)35(33-15-9-21-47-33)
    26-10-4-3-5-11-26/h8-9,12
    -13,15,17,19,21-23,26,29-
    30,35H,3-7,10-11,14,16,18
    ,20,24H2,1-2H3,(H,39,40)/
    t29-,30+,35+/m0/s1;
    YHWSKQSORLKYDT-CMKKOEAFSA-N    		 COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O
    )OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4cccs4)
    C5CCCCC5; COc1ccc(CC[CH](OC(=O)[CH]2CCCC
    N2C(=O)[CH](C3CCCCC3)c4sccc4)c5cccc(OCC(
    O)=O)c5)cc1OC; COc1ccc(CC[C@@H](OC(=O)[C
    @@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sccc4)c
    5cccc(OCC(O)=O)c5)cc1OC; COc1ccc(cc1OC)C
    CC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O
    )C(c4cccs4)C5CCCCC5    		 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
    39076
    U8D
    CHEMBL146186
    ZINC000001543374    		 4 C22 H27 N2 O5 P InChI=1S/C22H27N2O5P/c1-2
    -20-19(14-22(23)25)18-13-
    17(29-11-6-12-30(26,27)28
    )9-10-21(18)24(20)15-16-7
    -4-3-5-8-16/h3-5,7-10,13H
    ,2,6,11-12,14-15H2,1H3,(H
    2,23,25)(H2,26,27,28);
    OPWQYOUZRHDKBR-UHFFFAOYSA-N    		 CCc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc
    3c1CC(N)=O; CCc1c(c2cc(ccc2n1Cc3ccccc3)O
    CCCP(=O)(O)O)CC(=O)N; O=P(O)(O)CCCOc1cc2
    c(cc1)n(c(c2CC(=O)N)CC)Cc3ccccc3    		 (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid
    39077
    U8E    		 1 C23 H19 F2 N3 O3 InChI=1S/C23H19F2N3O3/c1-
    30-16-8-4-13(5-9-16)18-12
    -19-21(20(27-26-19)14-2-3
    -14)28(22(18)29)15-6-10-1
    7(11-7-15)31-23(24)25/h4-
    12,14,23H,2-3H2,1H3,(H,26
    ,27);
    JTWWXAUUAZCEKL-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)
    c5ccc(OC(F)F)cc5; COc1ccc(cc1)C2=Cc3c(c(
    [nH]n3)C4CC4)N(C2=O)c5ccc(cc5)OC(F)F    		 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
    39078
    U8G    		 0 C14 H23 N3 O4 Rh InChI=1S/C14H23N3O4.Rh/c1
    -14(2,3)21-13(19)15-11(12
    (18)20-6)7-10-8-16(4)9-17
    (10)5;/h8,11H,7H2,1-6H3,(
    H,15,19);;
    UQXOBHGZUZGMJH-UHFFFAOYSA-N    		 c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C
    )(C)C)=O; CC(C)(C)OC(=O)NC(CC1=C[N](=C(N
    1C)[Rh])C)C(=O)OC; COC(=O)C(Cc1c[n](C)c(
    [Rh])n1C)NC(=O)OC(C)(C)C    		 (4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium
    39079
    U8H    		 1 C11 H11 N3 O S2 InChI=1S/C11H11N3OS2/c1-1
    5-8-4-2-7(3-5-8)6-9-10(16
    )12-11(17)14-13-9/h2-5H,6
    H2,1H3,(H2,12,14,16,17);
    DLNZPTRAPJQNLR-UHFFFAOYSA-N    		 COc1ccc(cc1)CC1=NNC(=S)NC1=S; COc1ccc(CC
    2=NNC(=S)NC2=S)cc1; COc1ccc(cc1)CC2=NNC(
    =S)NC2=S    		 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione
    39080
    U8I    		 2 C20 H20 N4 O2 InChI=1S/C20H20N4O2/c1-2-
    17-16(18(21)24-20(22)23-1
    7)11-12-4-3-5-15(10-12)13
    -6-8-14(9-7-13)19(25)26/h
    3-10H,2,11H2,1H3,(H,25,26
    )(H4,21,22,23,24);
    HYEFEHCIXMVHSP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C
    (=O)O; CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(
    cc3)C(O)=O    		 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
    39081
    U8J    		 1 C20 H21 N7 O InChI=1S/C20H21N7O/c1-3-1
    0-27-12-14(11-23-27)17-16
    -8-9-22-18(16)26-20(25-17
    )24-15-6-4-13(5-7-15)19(2
    8)21-2/h4-9,11-12H,3,10H2
    ,1-2H3,(H,21,28)(H2,22,24
    ,25,26);
    FLBLXKNWKAGVEB-UHFFFAOYSA-N    		 c1(ccc(C(=O)NC)cc1)Nc2nc(c3c(n2)ncc3)c4c
    n(CCC)nc4; CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C
    (=O)NC)nc4[nH]ccc24; CCCn1cc(cn1)c2c3cc[
    nH]c3nc(n2)Nc4ccc(cc4)C(=O)NC    		 N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide
    39082
    U8K    		 1 C12 H10 N2 O4 S InChI=1S/C12H10N2O4S/c15-
    12(16)11-10(7-4-8-13-11)1
    4-19(17,18)9-5-2-1-3-6-9/
    h1-8,14H,(H,15,16);
    HOBWUTFQJLTDSS-UHFFFAOYSA-N    		 OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2; c1cc
    c(cc1)S(=O)(=O)Nc2cccnc2C(=O)O    		 3-(phenylsulfonylamino)pyridine-2-carboxylic acid
    39083
    U8L    		 1 C30 H23 N O5 InChI=1S/C30H23NO5/c1-17-
    15-25(36-2)18-9-5-3-4-6-1
    2-22(26(17)21(18)16-32)31
    -23-13-14-24(33)28-27(23)
    29(34)19-10-7-8-11-20(19)
    30(28)35/h7-8,10-11,13-16
    ,18,21-22,31,33H,3-4H2,1-
    2H3/t18-,21-,22-/m0/s1;
    NLNOIBOHBHXKKN-NYVOZVTQSA-N    		 CC1=C2[C@H](C#CCCC#C[C@@H]([C@@H]2C=O)C(
    =C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O; C
    OC1=CC(=C2[CH](Nc3ccc(O)c4C(=O)c5ccccc5C
    (=O)c34)C#CCCC#C[CH]1[CH]2C=O)C; COC1=CC
    (=C2[C@@H](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)
    c34)C#CCCC#C[C@H]1[C@@H]2C=O)C; CC1=C2C(
    C#CCCC#CC(C2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O
    )c5ccccc5C4=O)O; Oc1ccc(NC2C#CCCC#CC3C(=
    CC(C)=C2C3C=O)OC)c2c1C(=O)c1ccccc1C2=O    		 (1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde
    39084
    U8M    		 0 C11 H9 F2 N5 InChI=1S/C11H9F2N5/c12-6-
    2-1-3-7(10(6)13)17-18-8-4
    -5-9(14)16-11(8)15/h1-5H,
    (H4,14,15,16);
    KBEPGXDKUHLALK-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)F)N=Nc2ccc(nc2N)N; Nc1ccc(
    N=Nc2cccc(F)c2F)c(N)n1; n1c(ccc(c1N)/N=N
    \c2cccc(F)c2F)N    		 3-[(Z)-(2,3-difluorophenyl)diazenyl]pyridine-2,6-diamine
    39085
    U8N
    ZINC000100038324    		 1 C9 H7 N O2 InChI=1S/C9H7NO2/c11-8-5-
    10-9(12)7-4-2-1-3-6(7)8/h
    1-5,11H,(H,10,12);
    KOJRWXLHYKLCFJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=CNC2=O)O; OC1=CNC(=O)c2ccc
    cc12    		 4-oxidanyl-2~{H}-isoquinolin-1-one
    39086
    U8O    		 2 C6 H5 N3 S InChI=1S/C6H5N3S/c7-5-4-2
    -1-3-8-6(4)10-9-5/h1-3H,(
    H2,7,9);
    NVOYVQKFZVOHPB-UHFFFAOYSA-N    		 Nc1nsc2ncccc12; c1cc2c(nsc2nc1)N [1,2]thiazolo[5,4-b]pyridin-3-amine
    39087
    U8P    		 1 C27 H30 N8 O4 S InChI=1S/C27H30N8O4S/c1-5
    -40(37,38)34-16-27(17-34,
    11-12-28)35-15-19(14-30-3
    5)22-21-10-13-29-23(21)33
    -25(32-22)31-20-8-6-18(7-
    9-20)24(36)39-26(2,3)4/h6
    -10,13-15H,5,11,16-17H2,1
    -4H3,(H2,29,31,32,33);
    XPNMPGAYHLKXMY-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C; c
    4c(c2nc(Nc1ccc(C(=O)OC(C)(C)C)cc1)nc3ncc
    c23)cnn4C5(CN(C5)S(CC)(=O)=O)CC#N; CC[S]
    (=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4c
    cc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35    		 tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate
    39088
    U8Q
    CHEMBL2262191
    ZINC000002579331    		 18 C12 H14 F3 N O InChI=1S/C12H14F3NO/c13-1
    2(14,15)9-1-3-10(4-2-9)17
    -11-5-7-16-8-6-11/h1-4,11
    ,16H,5-8H2;
    HRYZQEDCGWRROX-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(OC2CCNCC2)cc1; c1cc(ccc1C(
    F)(F)F)OC2CCNCC2    		 4-[4-(trifluoromethyl)phenoxy]piperidine
    39089
    U8R    		 1 C16 H13 F2 N3 O2 InChI=1S/C16H13F2N3O2/c17
    -16(18)23-11-5-3-10(4-6-1
    1)21-13(22)8-7-12-15(21)1
    4(20-19-12)9-1-2-9/h3-9,1
    6H,1-2H2,(H,19,20);
    DBMHKPKFMPEIGT-UHFFFAOYSA-N    		 c1cc(ccc1N2c3c(n[nH]c3C4CC4)C=CC2=O)OC(F
    )F; FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C
    4CC4)c23    		 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one
    39090
    U8S    		 0 C6 H11 N3 O3 InChI=1S/C6H11N3O3/c7-4(5
    (10)11)1-3-2-8-6(12)9-3/h
    2,4,6,8-9,12H,1,7H2,(H,10
    ,11)/t4-,6-/m0/s1;
    ISUKCUVQJCXRKC-NJGYIYPDSA-N    		 N[C@@H](CC1=CN[C@H](O)N1)C(O)=O; C1=C(N[
    C@H](N1)O)C[C@@H](C(=O)O)N; C1=C(NC(N1)O
    )CC(C(=O)O)N; NC(CC1=CNC(O)N1)C(=O)O; N[
    CH](CC1=CN[CH](O)N1)C(O)=O    		 3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine
    39091
    U8T
    ZINC000002563899    		 14 C13 H14 Br N O2 InChI=1S/C13H14BrNO2/c14-
    9-1-2-12-10(7-9)11(16)8-1
    3(17-12)3-5-15-6-4-13/h1-
    2,7,15H,3-6,8H2;
    HTOKNOIQHUEHNB-UHFFFAOYSA-N    		 c1cc2c(cc1Br)C(=O)CC3(O2)CCNCC3; Brc1ccc
    2OC3(CCNCC3)CC(=O)c2c1    		 6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one
    39092
    U8U    		 0 C11 H18 N3 O8 P S InChI=1S/C11H18N3O8PS/c1-
    12-2-5-3-14(11(24)13-9(5)
    17)10-8(16)7(15)6(22-10)4
    -21-23(18,19)20/h3,6-8,10
    ,12,15-16H,2,4H2,1H3,(H,1
    3,17,24)(H2,18,19,20)/t6-
    ,7-,8-,10-/m1/s1;
    LVNQROXSHGRCLA-FDDDBJFASA-N    		 CNCC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)O; CNCC1=CN([CH]2
    O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)N
    C1=O; CNCC1=CN([C@@H]2O[C@H](CO[P](O)(O)
    =O)[C@@H](O)[C@H]2O)C(=S)NC1=O; O=C1NC(=
    S)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O; CN
    CC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O    		 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE
    39093
    U8V    		 3 C10 H18 O7 InChI=1S/C10H18O7/c1-2-3-
    6(11)16-4-5-7(12)8(13)9(1
    4)10(15)17-5/h5,7-10,12-1
    5H,2-4H2,1H3/t5-,7-,8+,9-
    ,10+/m1/s1;
    ZRXPGZBHTLDSIT-HOQQJHGQSA-N    		 CCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH
    ]1O; CCCC(=O)OCC1C(C(C(C(O1)O)O)O)O; CCC
    C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O
    1)O)O)O)O; OC1C(C(O)C(O)C(COC(=O)CCC)O1)
    O; CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@
    H](O)[C@@H]1O    		 6-O-butanoyl-alpha-D-glucopyranose
    39094
    U8W    		 2 C6 H15 O11 P S InChI=1S/C6H15O11PS/c7-3(
    1-17-18(11,12)13)5(9)6(10
    )4(8)2-19(14,15)16/h3-10H
    ,1-2H2,(H2,11,12,13)(H,14
    ,15,16)/t3-,4+,5+,6+/m0/s
    1;
    VHZSENSKSCIIQU-SLPGGIOYSA-N    		 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O
    )C[S](O)(=O)=O; C([C@H]([C@H]([C@@H](C(C
    OP(=O)(O)O)O)O)O)O)S(=O)(=O)O; O[C@@H](C
    O[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[
    S](O)(=O)=O; C(C(C(C(C(CS(=O)(=O)O)O)O)O
    )O)OP(=O)(O)O    		 (2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid
    39095
    U8X    		 1 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c15-1
    0-4-2-9(3-5-10)13-11(16)8
    -14-7-1-6-12-14/h1-7,15H,
    8H2,(H,13,16);
    BSUVSWPKCMWXTE-UHFFFAOYSA-N    		 c1cnn(c1)CC(=O)Nc2ccc(cc2)O; Oc1ccc(NC(=
    O)Cn2cccn2)cc1    		 ~{N}-(4-hydroxyphenyl)-2-pyrazol-1-yl-ethanamide
    39096
    U8Y    		 2 C20 H20 N4 O2 InChI=1S/C20H20N4O2/c1-2-
    17-16(18(21)24-20(22)23-1
    7)10-12-5-3-6-13(9-12)14-
    7-4-8-15(11-14)19(25)26/h
    3-9,11H,2,10H2,1H3,(H,25,
    26)(H4,21,22,23,24);
    KNRZVDGLNIKBGJ-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O
    )=O; CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc
    (c3)C(=O)O    		 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
    39097
    U8Z    		 2 C3 H7 O6 P InChI=1S/C3H7O6P/c4-1-3(5
    )2-9-10(6,7)8/h2,4-5H,1H2
    ,(H2,6,7,8)/b3-2+;
    MCQBMKDEIFHCJL-NSCUHMNNSA-N    		 OC\C(O)=C/O[P](O)(O)=O; C(C(=COP(=O)(O)O
    )O)O; C(/C(=C\OP(=O)(O)O)/O)O; OCC(O)=CO
    [P](O)(O)=O    		 [(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate
    39098
    U90    		 4 C7 H14 O6 InChI=1S/C7H14O6/c1-12-6-
    4(9)3(2-8)13-7(11)5(6)10/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6+,7+/m1/s1;
    SCBBSJMAPKXHAH-VEIUFWFVSA-N    		 OC1C(OC)C(O)C(CO)OC1O; COC1C(C(OC(C1O)O)
    CO)O; CO[C@H]1[C@@H]([C@H](O[C@@H]([C@H]
    1O)O)CO)O; CO[C@@H]1[C@H](O)[C@@H](O)O[C
    @H](CO)[C@H]1O; CO[CH]1[CH](O)[CH](O)O[C
    H](CO)[CH]1O    		 3-O-methyl-alpha-D-mannopyranose
    39099
    U91
    CHEMBL4088968
    ZINC000584905716    		 1 C18 H13 F4 N3 O2 InChI=1S/C18H13F4N3O2/c1-
    8-10(18(27)24-25(8)2)17(2
    6)23-16-14(21)12(19)11(13
    (20)15(16)22)9-6-4-3-5-7-
    9/h3-7H,1-2H3,(H,23,26)(H
    ,24,27);
    YELPXAASZKFOBT-UHFFFAOYSA-N    		 Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3cc
    ccc3)F)F; Cn1nc(O)c(c1C)C(=O)Nc2c(F)c(F)
    c(c(F)c2F)c3ccccc3    		 1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide
    39100
    U93    		 2 C17 H30 N4 O12 P2 InChI=1S/C17H30N4O12P2/c1
    -10-15(23)14(11(6-20-10)8
    -32-34(26,27)28)16(19-5-3
    -2-4-12(18)7-22)21-13(17(
    24)25)9-33-35(29,30)31/h6
    -7,12-13,16,19,21,23H,2-5
    ,8-9,18H2,1H3,(H,24,25)(H
    2,26,27,28)(H2,29,30,31)/
    t12-,13-,16+/m0/s1;
    DIDMOBOUHGSDIF-HEHGZKQESA-N    		 Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)
    C=O)N[CH](CO[P](O)(O)=O)C(O)=O)c1O; Cc1c
    (c(c(cn1)COP(=O)(O)O)C(NCCCCC(C=O)N)NC(C
    OP(=O)(O)O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O
    )(O)O)[C@H](NCCCC[C@@H](C=O)N)N[C@@H](CO
    P(=O)(O)O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O
    )c([C@H](NCCCC[C@H](N)C=O)N[C@@H](CO[P](
    O)(O)=O)C(O)=O)c1O    		 (2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid
    39101
    U94
    CHEMBL1738913
    ZINC000066166106    		 10 C20 H21 Cl2 N O6 InChI=1S/C20H21Cl2NO6/c1-
    29-10-17(24)23-16(18(25)1
    9(26)20(27)28)6-11-2-4-12
    (5-3-11)13-7-14(21)9-15(2
    2)8-13/h2-5,7-9,16,18-19,
    25-26H,6,10H2,1H3,(H,23,2
    4)(H,27,28)/t16-,18-,19+/
    m0/s1;
    NTCBTNCWNRCBGX-YTQUADARSA-N    		 Clc2cc(c1ccc(cc1)CC(NC(=O)COC)C(O)C(O)C(
    =O)O)cc(Cl)c2; COCC(=O)NC(Cc1ccc(cc1)c2c
    c(cc(c2)Cl)Cl)C(C(C(=O)O)O)O; COCC(=O)N[
    C@@H](Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)[C@@H]
    ([C@H](C(=O)O)O)O; COCC(=O)N[CH](Cc1ccc(
    cc1)c2cc(Cl)cc(Cl)c2)[CH](O)[CH](O)C(O)=
    O; COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(Cl)cc
    (Cl)c2)[C@H](O)[C@@H](O)C(O)=O    		 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid
    39102
    U95
    CHEMBL5178739    		 1 C22 H14 Cl F3 N2 O4 InChI=1S/C22H14ClF3N2O4/c
    23-16-4-1-3-15(22(24,25)2
    6)18(16)19-14(20(32-28-19
    )17-5-2-10-27-17)11-31-13
    -8-6-12(7-9-13)21(29)30/h
    1-10,27H,11H2,(H,29,30);
    RSKUYRRDRPIYIT-UHFFFAOYSA-N    		 OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F
    )F)c4[nH]ccc4)cc1; c1cc(c(c(c1)Cl)c2c(c(
    on2)c3ccc[nH]3)COc4ccc(cc4)C(=O)O)C(F)(F
    )F    		 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
    39103
    U96    		 1 C23 H20 N6 O InChI=1S/C23H20N6O/c1-13-
    3-7-17(11-24-13)29-22-20(
    25-26-21(22)14-4-5-14)10-
    18(23(29)30)15-6-8-19-16(
    9-15)12-28(2)27-19/h3,6-1
    2,14H,4-5H2,1-2H3,(H,25,2
    6);
    FXFWSZOXZYQPQZ-UHFFFAOYSA-N    		 Cc1ccc(cn1)N2c3c(n[nH]c3C4CC4)C=C(C2=O)c
    5ccc6c(c5)cn(n6)C; Cn1cc2cc(ccc2n1)C3=Cc
    4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6    		 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
    39104
    U97    		 6 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2+,3+,4-,6-/m0/s1;
    COJBCAMFZDFGFK-BKBMJHBISA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; O[
    C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O[S
    ](O)(=O)=O)C(O)=O; O[CH]1O[CH]([CH](O)[C
    H](O)[CH]1O[S](O)(=O)=O)C(O)=O; [C@H]1([
    C@@H]([C@@H](O[C@@H]([C@H]1OS(=O)(=O)O)O
    )C(=O)O)O)O; C1(C(C(=O)O)OC(O)C(C1O)OS(O
    )(=O)=O)O    		 2-O-sulfo-beta-L-galactopyranuronic acid
    39105
    U98
    CHEMBL1330078
    ZINC000000481463    		 4 C12 H10 F3 N3 O2 S InChI=1S/C12H10F3N3O2S/c1
    3-12(14,15)8-3-1-4-9(7-8)
    18-11-10(21(16,19)20)5-2-
    6-17-11/h1-7H,(H,17,18)(H
    2,16,19,20);
    WOYXTNYWFYWXFO-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)
    F; FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N
    ; N[S](=O)(=O)c1cccnc1Nc2cccc(c2)C(F)(F)
    F    		 2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide
    39106
    U99
    CHEMBL258098
    ZINC000028120490    		 2 C23 H30 O8 InChI=1S/C23H30O8/c1-22-7
    -5-14-21(26)31-17(13-6-8-
    29-11-13)10-23(14,2)19(22
    )18(24)16(30-12-27-3)9-15
    (22)20(25)28-4/h6,8,11,14
    -17,19H,5,7,9-10,12H2,1-4
    H3/t14-,15-,16-,17-,19-,2
    2-,23-/m0/s1;
    KFVUSZPWUZBAPF-AGQYDFLVSA-N    		 CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)
    OCOC)C)c4ccoc4; COCO[C@H]1C[C@@H](C(=O)O
    C)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)
    [C@H]2C1=O)c4cocc4; C[C@@]12CC[C@H]3C(=O
    )O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]
    2C(=O)OC)OCOC)C)c4ccoc4; O=C(OC)C1CC(OCO
    C)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)c1ccoc1;
    COCO[CH]1C[CH](C(=O)OC)[C]2(C)CC[CH]3C(
    =O)O[CH](C[C]3(C)[CH]2C1=O)c4cocc4    		 methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate
    39107
    U9A    		 6 C5 H11 N O11 S2 InChI=1S/C5H11NO11S2/c7-2
    -1(6-18(10,11)12)4(9)16-5
    (3(2)8)17-19(13,14)15/h1-
    9H,(H,10,11,12)(H,13,14,1
    5)/t1-,2-,3-,4-,5-/m1/s1;
    SENPUEYGUGAZCY-WHDMSYDLSA-N    		 [C@H]1([C@H]([C@H]([C@H](O[C@H]1O)OS(=O)
    (=O)O)O)O)NS(=O)(=O)O; O[CH]1O[CH](O[S](
    O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=
    O; O[C@@H]1O[C@H](O[S](O)(=O)=O)[C@H](O)
    [C@H](O)[C@H]1N[S](O)(=O)=O; C1(C(C(NS(O
    )(=O)=O)C(OC1OS(O)(=O)=O)O)O)O; C1(C(C(C
    (OC1O)OS(=O)(=O)O)O)O)NS(=O)(=O)O    		 [(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-3-yl]sulfamic acid
    39108
    U9B    		 1 C16 H27 N2 O4 P InChI=1S/C16H25N2O4P/c17-
    9-5-4-8-16(15(19)20)13-18
    (10-11-23(16,21)22)12-14-
    6-2-1-3-7-14/h1-3,6-7H,4-
    5,8-13,17H2,(H,19,20)(H,2
    1,22)/p+2/t16-/m0/s1;
    ZNSVXALGZJWZDW-INIZCTEOSA-P    		 c1ccc(cc1)C[NH+]2CCP(=O)(C(C2)(CCCC[NH3+
    ])C(=O)O)O; [NH3+]CCCC[C@]1(C[NH+](CC[P]
    1(O)=O)Cc2ccccc2)C(O)=O; c1ccc(cc1)C[N@@
    H+]2CCP(=O)([C@](C2)(CCCC[NH3+])C(=O)O)O
    ; [NH3+]CCCC[C]1(C[NH+](CC[P]1(O)=O)Cc2c
    cccc2)C(O)=O    		 (1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide;
    4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium
    39109
    U9C    		 1 C13 H12 N4 S InChI=1S/C13H12N4S/c14-8-
    1-3-9(4-2-8)16-10-5-6-11-
    12(7-10)18-17-13(11)15/h1
    -7,16H,14H2,(H2,15,17);
    FECJVFNLOHROBQ-UHFFFAOYSA-N    		 c1cc(ccc1N)Nc2ccc3c(c2)snc3N; Nc1ccc(Nc2
    ccc3c(N)nsc3c2)cc1    		 ~{N}6-(4-aminophenyl)-1,2-benzothiazole-3,6-diamine
    39110
    U9D    		 0 C9 H18 O5 InChI=1S/C9H18O5/c1-11-5-
    6-4-7(12-2)8(13-3)9(10)14
    -6/h6-10H,4-5H2,1-3H3/t6-
    ,7-,8+,9?/m0/s1;
    VGIKFUPOZBZSKX-VTBDLZGYSA-N    		 COCC1CC(C(C(O1)O)OC)OC; COC[C@@H]1C[C@@H
    ]([C@H](C(O1)O)OC)OC; COC[C@@H]1C[C@H](O
    C)[C@@H](OC)[C@@H](O)O1; COC[CH]1C[CH](O
    C)[CH](OC)[CH](O)O1; C1C(OC(C(C1OC)OC)O)
    COC    		 4-deoxy-2,3,6-tri-O-methyl-alpha-D-xylo-hexopyranose
    39111
    U9E
    CHEMBL5094126    		 1 C21 H17 Cl N2 O2 InChI=1S/C21H17ClN2O2/c1-
    2-12-18(15-6-3-4-8-16(15)
    22)20(21(25)26)24-19(12)1
    4-7-5-9-17-13(14)10-11-23
    -17/h3-11,23-24H,2H2,1H3,
    (H,25,26);
    DUINDISWGSUWAX-UHFFFAOYSA-N    		 CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[
    nH]ccc34; CCc1c(c([nH]c1c2cccc3c2cc[nH]3
    )C(=O)O)c4ccccc4Cl    		 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
    39112
    U9F    		 2 C47 H46 B F3 I N9 O7 InChI=1S/C47H46BF3IN9O7/c
    1-28-43-42(44(57(2)45(28)
    64)56-37-15-8-29(52)25-36
    (37)49)46(65)59(31-9-10-3
    1)47(66)58(43)33-6-3-5-30
    (26-33)55-41(63)18-21-67-
    23-24-68-22-20-54-40(62)1
    7-14-32-11-12-34-27-35-13
    -16-39(38-7-4-19-53-38)61
    (35)48(50,51)60(32)34/h3-
    8,11-13,15-16,19,25-27,31
    ,53,56H,9-10,14,17-18,20-
    24H2,1-2H3,(H,54,62)(H,55
    ,63);
    IBAMXDPOERGEKA-UHFFFAOYSA-N    		 CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc
    4ccc(I)cc4F)c5cccc(NC(=O)CCOCCOCCNC(=O)C
    CC6=[N+]7C(=Cc8ccc(n8[B-]7(F)F)c9[nH]ccc
    9)C=C6)c5)C; [B-]1(n2c(ccc2c3ccc[nH]3)C=
    C4[N+]1=C(C=C4)CCC(=O)NCCOCCOCCC(=O)Nc5c
    ccc(c5)N6C7=C(C(=O)N(C(=C7C(=O)N(C6=O)C8
    CC8)Nc9ccc(cc9F)I)C)C)(F)F; F[B-]1(F)[N+
    ]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O
    )NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)
    N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1    		 {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron
    39113
    U9G
    ZINC000006483310    		 1 C8 H16 O9 S InChI=1S/C8H16O9S/c1-14-6
    -5(9)4(3-16-18(11,12)13)1
    7-8(10)7(6)15-2/h4-10H,3H
    2,1-2H3,(H,11,12,13)/t4-,
    5-,6+,7-,8+/m1/s1;
    SYRNRUURZIIPLL-CBQIKETKSA-N    		 CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O
    )COS(=O)(=O)O)O; CO[CH]1[CH](O)O[CH](CO[
    S](O)(=O)=O)[CH](O)[CH]1OC; OC1C(OC(C(C1
    OC)OC)O)COS(O)(=O)=O; COC1C(C(OC(C1OC)O)
    COS(=O)(=O)O)O; CO[C@H]1[C@@H](O)O[C@H](
    CO[S](O)(=O)=O)[C@@H](O)[C@@H]1OC    		 2,3-di-O-methyl-6-O-sulfo-alpha-D-glucopyranose
    39114
    U9H    		 2 C15 H16 F N3 O2 InChI=1S/C15H16FN3O2/c16-
    11-4-12(8-17-7-11)19-13(2
    0)15(18-14(19)21)5-10(6-1
    5)9-2-1-3-9/h4,7-10H,1-3,
    5-6H2,(H,18,21)/t10-,15-;
    FOZLXSUKKDDCIZ-LGZQZNNBSA-N    		 c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O;
    Fc1cncc(c1)N2C(=O)N[C]3(C[CH](C3)C4CCC4
    )C2=O; Fc1cncc(c1)N2C(=O)N[C@@]3(C[C@H](
    C3)C4CCC4)C2=O    		 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione;
    2-cyclobutyl-7-(5-fluoranylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
    39115
    U9I
    CHEMBL277863
    ZINC000003792990    		 2 C19 H25 Cl2 N3 O3 InChI=1S/C19H25Cl2N3O3/c1
    -27-19(26)23-8-9-24(15(13
    -23)12-22-6-2-3-7-22)18(2
    5)11-14-4-5-16(20)17(21)1
    0-14/h4-5,10,15H,2-3,6-9,
    11-13H2,1H3/t15-/m1/s1;
    HJUAKZYKCANOOZ-OAHLLOKOSA-N    		 COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c
    (c3)Cl)Cl; COC(=O)N1CCN([C@H](CN2CCCC2)C
    1)C(=O)Cc3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl)
    CC(=O)N1CCN(CC1CN1CCCC1)C(=O)OC; COC(=O)
    N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c
    3)Cl)Cl; COC(=O)N1CCN([CH](CN2CCCC2)C1)C
    (=O)Cc3ccc(Cl)c(Cl)c3    		 methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
    39116
    U9J    		 1 C8 H16 O7 InChI=1S/C8H16O7/c1-13-4-
    3(9)5(7(10)11)15-8(12)6(4
    )14-2/h3-12H,1-2H3/t3-,4-
    ,5+,6+,8+/m0/s1;
    ABSMSNIBELWCOB-XLIHNKEPSA-N    		 CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OC)O
    )C(O)O)O; CO[C@H]1[C@H](O)O[C@@H](C(O)O)
    [C@@H](O)[C@@H]1OC; CO[CH]1[CH](O)O[CH](
    C(O)O)[CH](O)[CH]1OC; COC1C(C(OC(C1OC)O)
    C(O)O)O; OC1C(OC(C(C1OC)OC)O)C(O)O    		 (2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol
    39117
    U9K    		 1 C20 H30 F N4 O4 P InChI=1S/C20H28FN4O4P/c1-
    24-14-23-11-18(24)17-10-1
    6(21)5-4-15(17)12-25-8-9-
    30(28,29)20(13-25,19(26)2
    7)6-2-3-7-22/h4-5,10-11,1
    4H,2-3,6-9,12-13,22H2,1H3
    ,(H,26,27)(H,28,29)/p+2/t
    20-/m0/s1;
    ZBWZIBATIOSFOY-FQEVSTJZSA-P    		 Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C
    @@](CCCC[NH3+])(C3)C(O)=O; Cn1cncc1c2cc(
    ccc2C[NH+]3CCP(=O)(C(C3)(CCCC[NH3+])C(=O
    )O)O)F; Cn1cncc1c2cc(ccc2C[N@@H+]3CCP(=O
    )([C@](C3)(CCCC[NH3+])C(=O)O)O)F; Cn1cnc
    c1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C](CCCC
    [NH3+])(C3)C(O)=O    		 (1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide;
    4-[(1~{R},3~{S})-3-carboxy-1-[[4-fluoranyl-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxidanyl-4-oxidanylidene-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium
    39118
    U9L    		 10 C22 H21 Cl N4 InChI=1S/C22H21ClN4/c23-1
    7-5-3-4-16(14-17)15-27-11
    -8-19-21(27)18-6-1-2-7-20
    (18)25-22(19)26-12-9-24-1
    0-13-26/h1-8,11,14,24H,9-
    10,12-13,15H2;
    MFUVKDHSDIAPMH-UHFFFAOYSA-N    		 Clc1cccc(Cn2ccc3c(nc4ccccc4c23)N5CCNCC5)
    c1; c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n
    2)N5CCNCC5    		 1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
    39119
    U9M    		 0 C8 H16 O7 InChI=1S/C8H16O7/c1-13-4-
    3(9)5(7(10)11)15-8(12)6(4
    )14-2/h3-12H,1-2H3/t3-,4-
    ,5-,6+,8+/m0/s1;
    ABSMSNIBELWCOB-GRJZWZNASA-N    		 CO[C@H]1[C@H](O)O[C@H](C(O)O)[C@@H](O)[C
    @@H]1OC; CO[C@H]1[C@@H]([C@H](O[C@H]([C@
    @H]1OC)O)C(O)O)O; CO[CH]1[CH](O)O[CH](C(
    O)O)[CH](O)[CH]1OC; COC1C(C(OC(C1OC)O)C(
    O)O)O; OC1C(OC(C(C1OC)OC)O)C(O)O    		 (2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol
    39120
    U9N    		 1 C33 H66 N O8 P InChI=1S/C33H66NO8P/c1-3-
    5-7-9-11-12-13-14-15-16-1
    7-18-20-21-23-25-32(35)39
    -29-31(30-41-43(37,38)40-
    28-27-34)42-33(36)26-24-2
    2-19-10-8-6-4-2/h31H,3-30
    ,34H2,1-2H3,(H,37,38)/t31
    -/m0/s1;
    IQGMGIHASGWWFZ-HKBQPEDESA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O
    )OCCN)OC(=O)CCCCCCCCC; CCCCCCCCCCCCCCCCC
    C(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC
    CCCC; CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(
    O)OCCN)OC(=O)CCCCCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CC
    CCCCCCC    		 [(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate
    39121
    U9O    		 1 C5 H11 N O2 InChI=1S/C5H11NO2/c6-3-1-
    2-5(8)4-7/h7H,1-4,6H2;
    RXEZLKNFLIROMJ-UHFFFAOYSA-N    		 C(CC(=O)CO)CN; NCCCC(=O)CO 5-azanyl-1-oxidanyl-pentan-2-one
    39122
    U9P
    CHEMBL5221518    		 2 C23 H26 N8 O2 InChI=1S/C23H26N8O2/c1-14
    (2)30-6-4-20(29-30)19-12-
    31-22(28-21(19)27-17-5-7-
    33-13-17)18(11-26-31)15-8
    -16(10-25-9-15)23(32)24-3
    /h4,6,8-12,14,17H,5,7,13H
    2,1-3H3,(H,24,32)(H,27,28
    )/t17-/m0/s1;
    XGJBIMKIGAOMPJ-KRWDZBQOSA-N    		 CNC(=O)c1cncc(c1)c2cnn3cc(c(N[C@H]4CCOC4
    )nc23)c5ccn(n5)C(C)C; CC(C)n1ccc(n1)c1cn
    2ncc(c2nc1NC1CCOC1)c1cc(cnc1)C(=O)NC; CN
    C(=O)c1cncc(c1)c2cnn3cc(c(N[CH]4CCOC4)nc
    23)c5ccn(n5)C(C)C; CC(C)n1ccc(n1)c2cn3c(
    c(cn3)c4cc(cnc4)C(=O)NC)nc2NC5CCOC5; CC(
    C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)N
    C)nc2N[C@H]5CCOC5    		 (5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide
    39123
    U9Q
    CHEMBL4846153    		 10 C21 H19 Cl N4 O2 S InChI=1S/C21H19ClN4O2S/c2
    2-15-4-3-5-16(14-15)29(27
    ,28)26-11-8-18-20(26)17-6
    -1-2-7-19(17)24-21(18)25-
    12-9-23-10-13-25/h1-8,11,
    14,23H,9-10,12-13H2;
    MUFITXOADYQFSV-UHFFFAOYSA-N    		 Clc1cccc(c1)[S](=O)(=O)n2ccc3c(nc4ccccc4
    c23)N5CCNCC5; c1ccc2c(c1)c3c(ccn3S(=O)(=
    O)c4cccc(c4)Cl)c(n2)N5CCNCC5    		 1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
    39124
    U9R
    ZINC000225578129    		 1 C8 H11 N3 O2 S InChI=1S/C8H11N3O2S/c1-5-
    2-3-13-7(5)8(12)10-6-4-9-
    11-14-6/h4-5,7H,2-3H2,1H3
    ,(H,10,12)/t5-,7+/m1/s1;
    OAYBAYPFIGUPDE-VDTYLAMSSA-N    		 C[C@@H]1CCO[C@@H]1C(=O)Nc2cnns2; C[CH]1C
    CO[CH]1C(=O)Nc2snnc2; CC1CCOC1C(=O)Nc2cn
    ns2; O=C(Nc1cnns1)C1OCCC1C; C[C@@H]1CCO[
    C@@H]1C(=O)Nc2snnc2    		 (2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)
    39125
    U9S
    CHEMBL1741775
    ZINC000001675960    		 6 C4 H4 O5 InChI=1S/C4H4O5/c5-3(6)1-
    2(9-1)4(7)8/h1-2H,(H,5,6)
    (H,7,8)/t1-,2+;
    DCEMCPAKSGRHCN-XIXRPRMCSA-N    		 OC(=O)[CH]1O[CH]1C(O)=O; [C@@H]1([C@H](O
    1)C(=O)O)C(=O)O; OC(=O)[C@H]1O[C@H]1C(O)
    =O; C(C1C(O1)C(O)=O)(=O)O; C1(C(O1)C(=O)
    O)C(=O)O    		 (2R,3S)-oxirane-2,3-dicarboxylic acid;
    cis-2,3-epoxysuccinic acid
    39126
    U9T    		 1 C15 H21 F N2 O InChI=1S/C15H21FN2O/c1-12
    -7-10-18(11-8-12)15(19)17
    -9-6-13-4-2-3-5-14(13)16/
    h2-5,12H,6-11H2,1H3,(H,17
    ,19);
    ZOWZHYQKQARZGD-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)NCCc2ccccc2F ~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide
    39127
    U9U    		 2 C20 H17 F3 N4 O3 InChI=1S/C20H17F3N4O3/c21
    -20(22,23)14-4-2-1-3-13(1
    4)11-15-26-16(17(28)19(30
    )27-15)18(29)25-10-7-12-5
    -8-24-9-6-12/h1-6,8-9,28H
    ,7,10-11H2,(H,25,29)(H,26
    ,27,30);
    FACMTIGIIYGQOE-UHFFFAOYSA-N    		 OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)N
    CCc3ccncc3; c1ccc(c(c1)CC2=NC(=O)C(=C(N2
    )C(=O)NCCc3ccncc3)O)C(F)(F)F; FC(F)(F)c1
    ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccnc
    c1    		 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
    39128
    U9V    		 1 C33 H64 O4 InChI=1S/C33H64O4/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-33(35)37-31-30-3
    6-32(34)28-26-24-22-20-18
    -16-14-12-10-8-6-4-2/h3-3
    1H2,1-2H3;
    VKLOIKIKCDJYHU-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCC
    CCC; O(C(=O)CCCCCCCCCCCCCCC)CCOC(=O)CCCC
    CCCCCCCCCC    		 pentadecyl(tetradecyl)peroxyanhydride
    39129
    U9W
    ZINC000000392867    		 1 C13 H17 Cl N2 O InChI=1S/C13H17ClN2O/c1-1
    0-6-8-16(9-7-10)13(17)15-
    12-4-2-11(14)3-5-12/h2-5,
    10H,6-9H2,1H3,(H,15,17);
    WMWBLCFXKIUSDK-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2; CC1CCN(CC
    1)C(=O)Nc2ccc(cc2)Cl    		 ~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide
    39130
    U9X    		 1 C34 H60 N4 O7 InChI=1S/C34H60N4O7/c1-13
    -23(8)31(37(10)11)34(43)4
    5-28(18-22(6)7)33(42)36-2
    5(16-20(2)3)32(41)35-24(9
    )14-15-29(39)38-26(17-21(
    4)5)27(44-12)19-30(38)40/
    h19-26,28,31H,13-18H2,1-1
    2H3,(H,35,41)(H,36,42)/t2
    3-,24-,25-,26-,28-,31-/m0
    /s1;
    QKERMDKGLIBAHM-VZNHIJNGSA-N    		 CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(
    =O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[C
    H](CC(C)C)C(=CC1=O)OC; CC[C@H](C)[C@@H](
    C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C)CCC(=O)N1[C@H](C(=CC1=O)O
    C)CC(C)C)N(C)C; CCC(C)C(C(=O)OC(CC(C)C)C
    (=O)NC(CC(C)C)C(=O)NC(C)CCC(=O)N1C(C(=CC
    1=O)OC)CC(C)C)N(C)C; CC[C@H](C)[C@H](N(C
    )C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C
    )C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](CC(C)C
    )C(=CC1=O)OC    		 [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate
    39131
    U9Y
    CHEMBL5191319    		 2 C17 H18 Cl2 N6 InChI=1S/C17H18Cl2N6/c1-1
    7(20)5-7-25(8-6-17)12-9-2
    1-15-14(23-24-16(15)22-12
    )10-3-2-4-11(18)13(10)19/
    h2-4,9H,5-8,20H2,1H3,(H,2
    2,23,24);
    AMADCPJVPLUGQO-UHFFFAOYSA-N    		 CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c
    4Cl)n2; c12nnc(c1ncc(n2)N3CCC(CC3)(C)N)c
    4cccc(c4Cl)Cl; CC1(CCN(CC1)c2cnc3c(n[nH]
    c3n2)c4cccc(c4Cl)Cl)N    		 1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
    39132
    U9Z    		 1 C14 H17 F3 N2 O InChI=1S/C14H17F3N2O/c1-1
    0-6-8-19(9-7-10)13(20)18-
    12-4-2-11(3-5-12)14(15,16
    )17/h2-5,10H,6-9H2,1H3,(H
    ,18,20);
    GSJUDFGKALFBQN-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)Nc2ccc(cc2)C(F)(F)F 4-methyl-~{N}-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
    39133
    UA0    		 1 C12 H15 Cl N2 O InChI=1S/C12H15ClN2O/c13-
    10-4-3-5-11(8-10)14-12(16
    )9-15-6-1-2-7-15/h3-5,8H,
    1-2,6-7,9H2,(H,14,16);
    LYOGVEMYZLFKJY-UHFFFAOYSA-N    		 Clc1cccc(NC(=O)CN2CCCC2)c1; c1cc(cc(c1)C
    l)NC(=O)CN2CCCC2    		 ~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide
    39134
    UA1
    ZINC000016052164    		 2 C24 H32 N4 O8 S InChI=1S/C24H32N4O8S/c1-2
    4(2,3)36-23(32)27-20(14-1
    6-7-11-18(29)12-8-16)22(3
    1)26-19(21(30)25-4)13-15-
    5-9-17(10-6-15)28-37(33,3
    4)35/h5-12,19-20,28-29H,1
    3-14H2,1-4H3,(H,25,30)(H,
    26,31)(H,27,32)(H,33,34,3
    5)/t19-,20-/m0/s1;
    WHAYYJWTZOFXQG-PMACEKPBSA-N    		 CNC(=O)[CH](Cc1ccc(N[S](O)(=O)=O)cc1)NC(
    =O)[CH](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C; O=
    S(=O)(O)Nc1ccc(cc1)CC(C(=O)NC)NC(=O)C(NC
    (=O)OC(C)(C)C)Cc2ccc(O)cc2; CC(C)(C)OC(=
    O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)NS(
    =O)(=O)O)C(=O)NC; CC(C)(C)OC(=O)N[C@@H](
    Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)NS(
    =O)(=O)O)C(=O)NC; CNC(=O)[C@H](Cc1ccc(N[
    S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2
    )NC(=O)OC(C)(C)C    		 N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE
    39135
    UA2
    CHEMBL1236524
    DB11676
    ZINC000013492903    		 7 C11 H15 N5 O3 InChI=1S/C11H15N5O3/c12-1
    1-8-6(14-3-15-11)4(1-13-8
    )7-10(19)9(18)5(2-17)16-7
    /h1,3,5,7,9-10,13,16-19H,
    2H2,(H2,12,14,15)/t5-,7+,
    9-,10+/m1/s1;
    AMFDITJFBUXZQN-KUBHLMPHSA-N    		 Nc1ncnc2c1[nH]cc2[C@@H]3N[C@H](CO)[C@@H]
    (O)[C@H]3O; OC3C(c2c1ncnc(N)c1nc2)NC(CO)
    C3O; Nc1ncnc2c1[nH]cc2[CH]3N[CH](CO)[CH]
    (O)[CH]3O; c1c(c2c([nH]1)c(ncn2)N)C3C(C(
    C(N3)CO)O)O; c1c(c2c([nH]1)c(ncn2)N)[C@H
    ]3[C@@H]([C@@H]([C@H](N3)CO)O)O    		 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
    39136
    UA3
    CHEMBL460901
    DB02805    		 3 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-3
    -4-7(20-21(16,17)18)6(14)
    8(19-4)11-2-1-5(13)10-9(1
    1)15/h1-2,4,6-8,12,14H,3H
    2,(H,10,13,15)(H2,16,17,1
    8)/t4-,6+,7-,8-/m1/s1;
    FOGRQMPFHUHIGU-PXBUCIJWSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2O)C
    O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)
    (O)O)O; C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@
    @H](C(O2)CO)OP(=O)(O)O)O; OC[CH]1O[CH]([
    CH](O)[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O[P](O)(
    O)=O)N2C=CC(=O)NC2=O    		 URACIL ARABINOSE-3'-PHOSPHATE;
    1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE
    39137
    UA4
    ZINC000014966349    		 2 C25 H27 F2 N5 O3 InChI=1S/C25H27F2N5O3/c1-
    4-18-21(22(28)31-24(29)30
    -18)14-6-7-20-19(10-14)32
    (8-5-9-34-3)23(33)25(2,35
    -20)15-11-16(26)13-17(27)
    12-15/h6-7,10-13H,4-5,8-9
    H2,1-3H3,(H4,28,29,30,31)
    /t25-/m0/s1;
    UAXNNGUDPWZOKX-VWLOTQADSA-N    		 CCc1nc(N)nc(N)c1c2ccc3O[C](C)(C(=O)N(CCC
    OC)c3c2)c4cc(F)cc(F)c4; CCc1c(c(nc(n1)N)
    N)c2ccc3c(c2)N(C(=O)[C@](O3)(C)c4cc(cc(c
    4)F)F)CCCOC; CCc1c(c(nc(n1)N)N)c2ccc3c(c
    2)N(C(=O)C(O3)(C)c4cc(cc(c4)F)F)CCCOC; C
    Cc1nc(N)nc(N)c1c2ccc3O[C@](C)(C(=O)N(CCC
    OC)c3c2)c4cc(F)cc(F)c4; Fc1cc(cc(F)c1)C4
    (Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC
    )C    		 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
    39138
    UA5
    DB08678
    ZINC000016052169    		 2 C8 H11 N O3 S InChI=1S/C8H11NO3S/c1-2-7
    -3-5-8(6-4-7)9-13(10,11)1
    2/h3-6,9H,2H2,1H3,(H,10,1
    1,12);
    HXARYYGNSVTEFC-UHFFFAOYSA-N    		 CCc1ccc(N[S](O)(=O)=O)cc1; O=S(=O)(O)Nc1
    ccc(cc1)CC; CCc1ccc(cc1)NS(=O)(=O)O    		 (4-ETHYLPHENYL)SULFAMIC ACID
    39139
    UA6
    CHEMBL5188048    		 2 C23 H15 F6 N3 O InChI=1S/C23H15F6N3O/c24-
    22(25,26)17-11-10-16(20(1
    5-17)23(27,28)29)14-21(33
    )32(19-8-2-1-3-9-19)13-5-
    7-18-6-4-12-30-31-18/h1-4
    ,6,8-12,15H,13-14H2;
    SCSRPWBBDHKGCX-UHFFFAOYSA-N    		 c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3
    C(F)(F)F)C(F)(F)F; FC(F)(F)c1ccc(CC(=O)N
    (CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F; FC
    (F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c2ccccc
    2)c(c1)C(F)(F)F    		 2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
    39140
    UA7
    ZINC000028818593    		 2 C31 H23 Br O3 InChI=1S/C31H23BrO3/c32-2
    4-15-13-20(14-16-24)19-9-
    11-21(12-10-19)23-17-22-5
    -1-2-6-25(22)27(18-23)29-
    30(33)26-7-3-4-8-28(26)35
    -31(29)34/h1-16,23,27,33H
    ,17-18H2/t23-,27-/m1/s1;
    VEUZZDOCACZPRY-YIXXDRMTSA-N    		 c1ccc2c(c1)CC(CC2C3=C(c4ccccc4OC3=O)O)c5
    ccc(cc5)c6ccc(cc6)Br; c1ccc2c(c1)C[C@H](
    C[C@H]2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6
    ccc(cc6)Br; OC1=C([CH]2C[CH](Cc3ccccc23)
    c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16;
    C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=
    5C(Oc6c(C=5O)cccc6)=O; OC1=C([C@@H]2C[C@
    @H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(
    =O)Oc6ccccc16    		 Brodifacoum;
    3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
    39141
    UA8    		 1 C14 H26 N2 O InChI=1S/C14H26N2O/c1-12-
    8-10-16(11-9-12)14(17)15-
    13-6-4-2-3-5-7-13/h12-13H
    ,2-11H2,1H3,(H,15,17);
    RBBIAFZDUSBCMN-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)NC2CCCCCC2 ~{N}-cycloheptyl-4-methyl-piperidine-1-carboxamide
    39142
    UA9    		 1 C40 H56 N4 O7 InChI=1S/C40H56N4O7/c1-26
    (2)21-31(42-39(48)35(22-2
    7(3)4)51-40(49)33(43(6)7)
    24-30-17-13-10-14-18-30)3
    8(47)41-28(5)19-20-36(45)
    44-32(34(50-8)25-37(44)46
    )23-29-15-11-9-12-16-29/h
    9-18,25-28,31-33,35H,19-2
    4H2,1-8H3,(H,41,47)(H,42,
    48)/t28-,31-,32-,33-,35-/
    m0/s1;
    WESAHNJMKCXPAC-WEHFJZMFSA-N    		 COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)CC[C@H
    ](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)
    C)OC(=O)[C@H](Cc3ccccc3)N(C)C; C[C@@H](C
    CC(=O)N1[C@H](C(=CC1=O)OC)Cc2ccccc2)NC(=
    O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)
    [C@H](Cc3ccccc3)N(C)C; COC1=CC(=O)N([CH]
    1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C
    )C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc
    3)N(C)C; CC(C)CC(C(=O)NC(C)CCC(=O)N1C(C(
    =CC1=O)OC)Cc2ccccc2)NC(=O)C(CC(C)C)OC(=O
    )C(Cc3ccccc3)N(C)C    		 [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate
    39143
    UAA
    CHEMBL593503
    DB03048
    ZINC000000403617    		 4 C6 H6 N2 O4 InChI=1S/C6H6N2O4/c9-4-1-
    3(2-5(10)11)7-6(12)8-4/h1
    H,2H2,(H,10,11)(H2,7,8,9,
    12);
    NQAUNZZEYKWTHM-UHFFFAOYSA-N    		 O=C1NC(=CC(=O)N1)CC(=O)O; OC(=O)CC1=CC(=
    O)NC(=O)N1; C1=C(NC(=O)NC1=O)CC(=O)O    		 URACIL-6-ACETIC ACID;
    6-CARBOXYMETHYLURACIL
    39144
    UAB    		 1 C17 H26 N2 O InChI=1S/C17H26N2O/c1-15-
    10-13-19(14-11-15)17(20)1
    8-12-6-5-9-16-7-3-2-4-8-1
    6/h2-4,7-8,15H,5-6,9-14H2
    ,1H3,(H,18,20);
    DHSRHSOXWFKTLE-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)NCCCCc2ccccc2 4-methyl-~{N}-(4-phenylbutyl)piperidine-1-carboxamide
    39145
    UAC    		 1 C45 H65 Cl N8 O6 InChI=1S/C45H65ClN8O6/c1-
    29(43(59)52(22-19-45(7,8)
    9)33(5)42(58)51-23-20-47-
    21-24-51)49(10)41(57)32(4
    )54(28-36-26-48-39-25-37(
    46)17-18-38(36)39)44(60)3
    0(2)50(11)40(56)31(3)53(3
    4(6)55)27-35-15-13-12-14-
    16-35/h12-18,25-26,29-33,
    47-48H,19-24,27-28H2,1-11
    H3/t29-,30-,31-,32-,33-/m
    0/s1;
    GPZUKWJTFXMPJR-ZTTXAYQISA-N    		 C[C@@H](C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)
    [C@H](C)N(C)C(=O)[C@H](C)N(Cc2c[nH]c3c2c
    cc(c3)Cl)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N
    (Cc4ccccc4)C(=O)C; CC(C(=O)N1CCNCC1)N(CC
    C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(Cc2c[nH
    ]c3c2ccc(c3)Cl)C(=O)C(C)N(C)C(=O)C(C)N(C
    c4ccccc4)C(=O)C; C[C@H](N(C)C(=O)[C@H](C
    )N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[C@H](C)N(
    C)C(=O)[C@H](C)N(Cc3ccccc3)C(C)=O)C(=O)N
    (CCC(C)(C)C)[C@@H](C)C(=O)N4CCNCC4; C[CH
    ](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc1
    2)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc
    3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N
    4CCNCC4    		 (2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide
    39146
    UAD
    ZINC000008551270    		 1 C14 H22 N2 O16 P2 InChI=1S/C14H22N2O16P2/c1
    7-5-3-28-13(11(22)8(5)19)
    31-34(26,27)32-33(24,25)2
    9-4-6-9(20)10(21)12(30-6)
    16-2-1-7(18)15-14(16)23/h
    1-2,5-6,8-13,17,19-22H,3-
    4H2,(H,24,25)(H,26,27)(H,
    15,18,23)/t5-,6+,8-,9+,10
    +,11+,12+,13-/m0/s1;
    DQQDLYVHOTZLOR-YDXBSWQDSA-N    		 O[C@H]1CO[C@@H](O[P](O)(=O)O[P](O)(=O)OC
    [C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)
    NC3=O)[C@H](O)[C@H]1O; O=C1C=CN(C(=O)N1)
    C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OCC(O)C(O
    )C3O)O)O; C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O
    )OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O;
    O[CH]1CO[CH](O[P](O)(=O)O[P](O)(=O)OC[C
    H]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[
    CH](O)[CH]1O; C1[C@@H]([C@@H]([C@H]([C@@
    H](O1)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
    )O)O)O    		 [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate
    39147
    UAE
    ZINC000005915794    		 1 C13 H24 N2 O InChI=1S/C13H24N2O/c1-11-
    7-9-15(10-8-11)13(16)14-1
    2-5-3-2-4-6-12/h11-12H,2-
    10H2,1H3,(H,14,16);
    BOSHLBWKQSSSGD-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)NC2CCCCC2 ~{N}-cyclohexyl-4-methyl-piperidine-1-carboxamide
    39148
    UAF    		 1 C16 H14 F3 N3 S InChI=1S/C16H14F3N3S/c1-2
    1(11-6-3-2-4-7-11)14(23)1
    0-22-15(16(17,18)19)12-8-
    5-9-13(12)20-22/h2-9,20H,
    10H2,1H3;
    HKIQFXYWIJQJAT-UHFFFAOYSA-N    		 CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc
    3; CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C
    (F)(F)F; FC(F)(F)C1=C2C=CC=C2NN1CC(=S)N(
    C)c1ccccc1    		 N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide
    39149
    UAG
    DB02314
    ZINC000096068408    		 11 C28 H43 N5 O23 P2 InChI=1S/C28H43N5O23P2/c1
    -10(23(42)31-13(26(44)45)
    4-5-17(37)38)29-24(43)11(
    2)52-22-18(30-12(3)35)27(
    54-14(8-34)20(22)40)55-58
    (49,50)56-57(47,48)51-9-1
    5-19(39)21(41)25(53-15)33
    -7-6-16(36)32-28(33)46/h6
    -7,10-11,13-15,18-22,25,2
    7,34,39-41H,4-5,8-9H2,1-3
    H3,(H,29,43)(H,30,35)(H,3
    1,42)(H,37,38)(H,44,45)(H
    ,47,48)(H,49,50)(H,32,36,
    46)/t10-,11+,13+,14+,15+,
    18+,19+,20+,21+,22+,25+,2
    7+/m0/s1;
    OJZCATPXPWFLHF-HPUCEMLMSA-N    		 C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=
    O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([
    C@H]1O)CO)O[P@@](=O)(O)O[P@](=O)(O)OC[C@
    @H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=
    O)O)O)NC(=O)C; C[CH](NC(=O)[CH](C)O[CH]1
    [CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(
    =O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)
    NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C
    (O)=O; C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H
    ](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](
    O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3
    C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H]
    (CCC(O)=O)C(O)=O; CC(C(=O)NC(CCC(=O)O)C(
    =O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O
    )OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O
    )O)NC(=O)C; O=P(OC1OC(C(O)C(OC(C(=O)NC(C
    (=O)NC(C(=O)O)CCC(=O)O)C)C)C1NC(=O)C)CO)
    (O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C
    3O    		 URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE
    39150
    UAH    		 2 C7 H10 N O5 P InChI=1S/C7H10NO5P/c1-5-7
    (9)2-6(3-8-5)4-13-14(10,1
    1)12/h2-3,9H,4H2,1H3,(H2,
    10,11,12);
    CKIPHKBHPIDPOG-UHFFFAOYSA-N    		 Cc1c(cc(cn1)COP(=O)(O)O)O; Cc1ncc(CO[P](
    O)(O)=O)cc1O; Cc1ncc(cc1O)COP(O)(O)=O    		 (5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate;
    4'-deformyl pyidoxal phosphote
    39151
    UAI    		 2 C15 H14 Cl2 O2 InChI=1S/C15H14Cl2O2/c1-1
    5(2,9-3-5-13(18)11(16)7-9
    )10-4-6-14(19)12(17)8-10/
    h3-8,18-19H,1-2H3;
    XBQRPFBBTWXIFI-UHFFFAOYSA-N    		 CC(C)(c1ccc(c(c1)Cl)O)c2ccc(c(c2)Cl)O; C
    C(C)(c1ccc(O)c(Cl)c1)c2ccc(O)c(Cl)c2    		 2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol
    39152
    UAJ
    ZINC000100038034    		 2 C23 H15 Cl O3 InChI=1S/C23H15ClO3/c24-1
    6-12-10-15(11-13-16)19(14
    -6-2-1-3-7-14)23(27)20-21
    (25)17-8-4-5-9-18(17)22(2
    0)26/h1-13,19-20H/t19-/m1
    /s1;
    UDHXJZHVNHGCEC-LJQANCHMSA-N    		 c1ccc(cc1)C(c2ccc(cc2)Cl)C(=O)C3C(=O)c4c
    cccc4C3=O; Clc1ccc(cc1)[C@H](C(=O)C2C(=O
    )c3ccccc3C2=O)c4ccccc4; c1ccc(cc1)[C@H](
    c2ccc(cc2)Cl)C(=O)C3C(=O)c4ccccc4C3=O; c
    1ccc(cc1)C(C(C3C(=O)c2ccccc2C3=O)=O)c4cc
    c(Cl)cc4; Clc1ccc(cc1)[CH](C(=O)C2C(=O)c
    3ccccc3C2=O)c4ccccc4    		 Chlorophacinone;
    2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
    39153
    UAK    		 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-12-
    8-10-17(11-9-12)15(18)16-
    13(2)14-6-4-3-5-7-14/h3-7
    ,12-13H,8-11H2,1-2H3,(H,1
    6,18)/t13-/m1/s1;
    PSSJJOIQPKCPGY-CYBMUJFWSA-N    		 CC1CCN(CC1)C(=O)N[C@H](C)c2ccccc2; CC1CC
    N(CC1)C(=O)NC(C)c2ccccc2; CC1CCN(CC1)C(=
    O)N[CH](C)c2ccccc2    		 4-methyl-~{N}-[(1~{R})-1-phenylethyl]piperidine-1-carboxamide
    39154
    UAL    		 0 C4 H7 N3 O3 InChI=1S/C4H7N3O3/c5-2(3(
    8)9)1-7-4(6)10/h1H,5H2,(H
    ,8,9)(H3,6,7,10)/b2-1-;
    KFNFSNNTMFEOGR-UPHRSURJSA-N    		 C(=C(/C(=O)O)\N)\NC(=O)N; C(=C(C(=O)O)N)
    NC(=O)N; NC(=O)NC=C(N)C(O)=O; NC(=O)N/C=
    C(N)/C(O)=O    		 (2Z)-2-amino-3-(carbamoylamino)prop-2-enoic acid
    39155
    UAM
    CHEMBL3799391
    ZINC000014417871    		 7 C20 H29 N3 O7 InChI=1S/C20H29N3O7/c1-9(
    2)6-12(23-19(28)18(27)17(
    26)11(21)8-15(22)25)14-7-
    10-4-3-5-13(24)16(10)20(2
    9)30-14/h3-5,9,11-12,14,1
    7-18,24,26-27H,6-8,21H2,1
    -2H3,(H2,22,25)(H,23,28)/
    t11-,12-,14-,17-,18-/m0/s
    1;
    DCPWYLSPIAHJFU-YKRRISCLSA-N    		 O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(c
    ccc1O)C2)CC(C)C; CC(C)C[CH](NC(=O)[CH](O
    )[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2
    C(=O)O1; CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C
    (=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N
    )N)O)O; CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H
    ](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2
    C(=O)O1; CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)N
    C(=O)C(C(C(CC(=O)N)N)O)O    		 Amicoumacin A
    39156
    UAN    		 1 C7 H9 N5 O InChI=1S/C7H9N5O/c1-8-7-1
    0-5-4(6(13)11-7)9-3-12(5)
    2/h3H,1-2H3,(H2,8,10,11,1
    3);
    VUUPVSDSPZJFFN-UHFFFAOYSA-N    		 CNC1=Nc2c(ncn2C)C(=O)N1; CNC1=Nc2n(C)cnc
    2C(=O)N1    		 9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE
    39157
    UAO    		 1 C12 H12 N2 O InChI=1S/C12H12N2O/c15-12
    -6-5-10(14-12)11-7-8-3-1-
    2-4-9(8)13-11/h1-4,7,10,1
    3H,5-6H2,(H,14,15)/t10-/m
    0/s1;
    SNOGMRAGDZEUJL-JTQLQIEISA-N    		 O=C1CC[C@H](N1)c2[nH]c3ccccc3c2; c1ccc2c
    (c1)cc([nH]2)C3CCC(=O)N3; c1ccc2c(c1)cc(
    [nH]2)[C@@H]3CCC(=O)N3; O=C1CC[CH](N1)c2
    [nH]c3ccccc3c2    		 (5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one
    39158
    UAP
    DB03981
    ZINC000005834516    		 24 C6 H8 O9 S InChI=1S/C6H8O9S/c7-2-1-3
    (5(8)9)14-6(10)4(2)15-16(
    11,12)13/h1-2,4,6-7,10H,(
    H,8,9)(H,11,12,13)/t2-,4+
    ,6+/m0/s1;
    VJIMUKBSNUBECH-YKKSOZKNSA-N    		 C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O; O[CH
    ]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O;
    O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)=
    O)C(O)=O; O=C(O)C=1OC(O)C(OS(=O)(=O)O)C(
    O)C=1; C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)
    (=O)O)O)C(=O)O    		 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid;
    4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enuronic acid;
    4-deoxy-2-O-sulfo-L-threo-hex-4-enuronic acid;
    4-deoxy-2-O-sulfo-threo-hex-4-enuronic acid
    39159
    UAQ    		 1 C12 H18 N2 O2 InChI=1S/C12H18N2O2/c1-10
    -4-6-14(7-5-10)12(15)13-9
    -11-3-2-8-16-11/h2-3,8,10
    H,4-7,9H2,1H3,(H,13,15);
    WVQSALJZZLSNAY-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)NCc2occc2; CC1CCN(CC1)C(
    =O)NCc2ccco2    		 ~{N}-(furan-2-ylmethyl)-4-methyl-piperidine-1-carboxamide
    39160
    UAR
    ZINC000002606131    		 0 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,18
    )/t4-,6-,7+,8-/m1/s1;
    DJJCXFVJDGTHFX-CCXZUQQUSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([
    C@H](O2)COP(=O)(O)O)O)O; O[CH]1[CH](O)[C
    H](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)
    O)O; O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)N2C=CC(=O)NC2=O    		 URACIL ARABINOSE-5'-PHOSPHATE
    39161
    UAS
    CHEMBL711
    DB00498
    ZINC000100004862    		 1 C15 H10 O2 InChI=1S/C15H10O2/c16-14-
    11-8-4-5-9-12(11)15(17)13
    (14)10-6-2-1-3-7-10/h1-9,
    13H;
    NFBAXHOPROOJAW-UHFFFAOYSA-N    		 c1ccc(cc1)C2C(=O)c3ccccc3C2=O; O=C1C(c2c
    cccc2)C(=O)c3ccccc13; c1c2C(C(C(=O)c2ccc
    1)c3ccccc3)=O    		 Phenindione;
    2-phenyl-1H-indene-1,3(2H)-dione
    39162
    UAT    		 1 C14 H20 N2 O InChI=1S/C14H20N2O/c1-12-
    7-9-16(10-8-12)14(17)15-1
    1-13-5-3-2-4-6-13/h2-6,12
    H,7-11H2,1H3,(H,15,17);
    ACFQCOHGQYWPEA-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)NCc2ccccc2 4-methyl-~{N}-(phenylmethyl)piperidine-1-carboxamide
    39163
    UAU
    CHEMBL5266553    		 2 C23 H22 N6 O2 InChI=1S/C23H22N6O2/c1-16
    -14-28(11-12-31-16)21-8-9
    -24-13-19(21)27-23(30)18-
    7-10-25-29-15-20(26-22(18
    )29)17-5-3-2-4-6-17/h2-10
    ,13,15-16H,11-12,14H2,1H3
    ,(H,27,30)/t16-/m0/s1;
    MENVSADYTLLXLP-INIZCTEOSA-N    		 C[CH]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc
    34)c5ccccc5; CC1CN(CCO1)c2ccncc2NC(=O)c3
    ccnn4c3nc(c4)c5ccccc5; O=C(Nc1cnccc1N1CC
    (C)OCC1)c1ccnn2cc(nc21)c1ccccc1; C[C@H]1
    CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5c
    cccc5    		 (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
    39164
    UAV    		 1 C31 H48 O3 InChI=1S/C31H48O3/c1-22(2
    )12-9-13-23(3)14-10-15-24
    (4)16-11-17-25(5)20-21-31
    (34)26(6)29(32)27-18-7-8-
    19-28(27)30(31)33/h7-8,18
    -20,22-24,26,34H,9-17,21H
    2,1-6H3/b25-20+/t23?,24-,
    26-,31+/m0/s1;
    OOJSROHRRKVBFW-USURNWHCSA-N    		 C[C@H]1C(=O)c2ccccc2C(=O)[C@]1(C/C=C(\C)
    /CCC[C@@H](C)CCCC(C)CCCC(C)C)O; CC(C)CCC
    C(C)CCC[C@H](C)CCC\C(C)=C\C[C@@]1(O)[C@@
    H](C)C(=O)c2ccccc2C1=O; c12c(cccc1)C(=O)
    C(C[C@H]=C(CCCC(CCCC(CCCC(C)C)C)C)C)(C(C
    2=O)C)O; CC1C(=O)c2ccccc2C(=O)C1(CC=C(C)
    CCCC(C)CCCC(C)CCCC(C)C)O; CC(C)CCCC(C)CC
    C[CH](C)CCCC(C)=CC[C]1(O)[CH](C)C(=O)c2c
    cccc2C1=O    		 (2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
    39165
    UAW    		 1 C13 H18 N2 O2 InChI=1S/C13H18N2O2/c1-10
    -6-8-15(9-7-10)13(17)14-1
    1-2-4-12(16)5-3-11/h2-5,1
    0,16H,6-9H2,1H3,(H,14,17);
    UZAHGCAHTQUCTG-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)Nc2ccc(cc2)O; CC1CCN(CC1
    )C(=O)Nc2ccc(O)cc2    		 ~{N}-(4-hydroxyphenyl)-4-methyl-piperidine-1-carboxamide
    39166
    UAX    		 1 C31 H41 N5 O7 InChI=1S/C31H41N5O7/c1-31
    (2,3)43-30(42)35-22-10-7-
    15-36(29(22)41)24(16-19-1
    1-12-19)27(39)34-23(17-21
    -13-14-32-26(21)38)25(37)
    28(40)33-18-20-8-5-4-6-9-
    20/h4-10,15,19,21,23-25,3
    7H,11-14,16-18H2,1-3H3,(H
    ,32,38)(H,33,40)(H,34,39)
    (H,35,42)/t21-,23+,24+,25
    +/m1/s1;
    FRACPXUHUTXLCX-VZVHPENPSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(
    =O)N[C@@H](C[C@H]3CCNC3=O)[C@H](O)C(=O)N
    Cc4ccccc4)C1=O; CC(C)(C)OC(=O)NC1=CC=CN(
    C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@H]3C
    CNC3=O)[C@@H](C(=O)NCc4ccccc4)O; CC(C)(C
    )OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(C
    C3CCNC3=O)C(C(=O)NCc4ccccc4)O; CC(C)(C)O
    C(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[
    CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    (S,S,R)-13b;
    ketoamide inhibitor 13b (bound)
    39167
    UAY    		 2 C13 H8 N2 O2 S InChI=1S/C13H8N2O2S/c14-1
    0-11-8(12(16)15-13(10)17)
    6-9(18-11)7-4-2-1-3-5-7/h
    1-6,14H,(H,15,16,17)/b14-
    10-;
    CQHAROORCYWRRH-UVTDQMKNSA-N    		 N=C1C(=O)NC(=O)c2cc(sc12)c3ccccc3; c1ccc
    (cc1)c2cc3c(s2)C(=N)C(=O)NC3=O; [H]/N=C\
    1/c2c(cc(s2)c3ccccc3)C(=O)NC1=O; c1(cccc
    c1)c3sc\2c(C(NC(C/2=N)=O)=O)c3    		 7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione
    39168
    UAZ
    ZINC000000397525    		 1 C14 H20 N2 O2 InChI=1S/C14H20N2O2/c1-11
    -7-9-16(10-8-11)14(17)15-
    12-3-5-13(18-2)6-4-12/h3-
    6,11H,7-10H2,1-2H3,(H,15,
    17);
    YJMGSVPGOIBYHC-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)Nc2ccc(cc2)OC; COc1ccc(N
    C(=O)N2CCC(C)CC2)cc1    		 ~{N}-(4-methoxyphenyl)-4-methyl-piperidine-1-carboxamide
    39169
    UB0    		 2 C46 H49 Cl N6 O12 S2 InChI=1S/C46H49ClN6O12S2/
    c1-46(2)22-32(48-31-8-4-6
    -29(20-31)41-39(47)40(64-
    24-38(56)57)42(66-41)44(5
    9)60)15-18-52(46)67(62,63
    )25-26-5-3-7-30(19-26)49-
    37(55)23-51-16-13-27(14-1
    7-51)28-9-10-33-35(21-28)
    65-45(61)53(33)34-11-12-3
    6(54)50-43(34)58/h3-10,19
    -21,27,32,34,48H,11-18,22
    -25H2,1-2H3,(H,49,55)(H,5
    6,57)(H,59,60)(H,50,54,58
    )/t32-,34+/m0/s1;
    XIVCTXQEWAGEQY-UZNNEEJFSA-N    		 CC1(C)C[C@H](CCN1[S](=O)(=O)Cc2cccc(NC(=
    O)CN3CCC(CC3)c4ccc5N([C@@H]6CCC(=O)NC6=O
    )C(=O)Oc5c4)c2)Nc7cccc(c7)c8sc(C(O)=O)c(
    OCC(O)=O)c8Cl; O=C1NC(=O)CCC1N1c2ccc(cc2
    OC1=O)C1CCN(CC1)CC(=O)Nc1cccc(c1)CS(=O)(
    =O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(OCC(=
    O)O)c1Cl)C(=O)O; CC1(C[C@H](CCN1S(=O)(=O
    )Cc2cccc(c2)NC(=O)CN3CCC(CC3)c4ccc5c(c4)
    OC(=O)N5[C@@H]6CCC(=O)NC6=O)Nc7cccc(c7)c
    8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C; CC1(C)C[
    CH](CCN1[S](=O)(=O)Cc2cccc(NC(=O)CN3CCC(
    CC3)c4ccc5N([CH]6CCC(=O)NC6=O)C(=O)Oc5c4
    )c2)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8
    Cl; CC1(CC(CCN1S(=O)(=O)Cc2cccc(c2)NC(=O
    )CN3CCC(CC3)c4ccc5c(c4)OC(=O)N5C6CCC(=O)
    NC6=O)Nc7cccc(c7)c8c(c(c(s8)C(=O)O)OCC(=
    O)O)Cl)C    		 (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[2-(4-{3-[(3R)-2,6-dioxopiperidin-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl}piperidin-1-yl)acetamido]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
    39170
    UB1
    CHEMBL220822
    ZINC000035323756    		 2 C14 H13 Br2 N3 O6 S InChI=1S/C14H13Br2N3O6S/c
    1-5-2-18(4-7(17)12(21)22)
    14(25)19(11(5)20)3-6-8(15
    )10(16)26-9(6)13(23)24/h2
    ,7H,3-4,17H2,1H3,(H,21,22
    )(H,23,24)/t7-/m0/s1;
    VDFYFXPYXBDMBE-ZETCQYMHSA-N    		 CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)B
    r)C[C@@H](C(=O)O)N; CC1=CN(C(=O)N(C1=O)C
    c2c(c(sc2C(=O)O)Br)Br)CC(C(=O)O)N; CC1=C
    N(C[CH](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2
    C(O)=O)C1=O; CC1=CN(C[C@H](N)C(O)=O)C(=O
    )N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O; Brc1c(c(
    sc1Br)C(=O)O)CN2C(=O)C(=CN(C2=O)CC(C(=O)
    O)N)C    		 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid
    39171
    UB2
    CHEMBL1236532
    ZINC000058655594    		 1 C18 H28 N3 O7 P InChI=1S/C18H28N3O7P/c1-1
    2(2)9-15(17(23)24)20-16(2
    2)13(3)21-29(26,27)11-19-
    18(25)28-10-14-7-5-4-6-8-
    14/h4-8,12-13,15H,9-11H2,
    1-3H3,(H,19,25)(H,20,22)(
    H,23,24)(H2,21,26,27)/t13
    -,15-/m0/s1;
    RFIATXCLWWIOFV-ZFWWWQNUSA-N    		 CC(C)C[C@H](NC(=O)[C@H](C)N[P@](O)(=O)CN
    C(=O)OCc1ccccc1)C(O)=O; CC(C)CC(C(=O)O)N
    C(=O)C(C)NP(=O)(CNC(=O)OCc1ccccc1)O; CC(
    C)C[C@@H](C(=O)O)NC(=O)[C@H](C)N[P@](=O)
    (CNC(=O)OCc1ccccc1)O; CC(C)C[CH](NC(=O)[
    CH](C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=
    O; O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1c
    cccc1)C)CC(C)C    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine
    39172
    UB3
    ZINC000058660496    		 1 C20 H32 N3 O7 P InChI=1S/C20H32N3O7P/c1-1
    3(2)10-16(19(25)26)22-18(
    24)17(14(3)4)23-31(28,29)
    12-21-20(27)30-11-15-8-6-
    5-7-9-15/h5-9,13-14,16-17
    H,10-12H2,1-4H3,(H,21,27)
    (H,22,24)(H,25,26)(H2,23,
    28,29)/t16-,17-/m0/s1;
    NFEZDCCCWWWKAJ-IRXDYDNUSA-N    		 O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1cccc
    c1)C(C)C)CC(C)C; CC(C)C[C@H](NC(=O)[C@@H
    ](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O
    )=O; CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C
    )C)N[P@](=O)(CNC(=O)OCc1ccccc1)O; CC(C)C
    [CH](NC(=O)[CH](N[P](O)(=O)CNC(=O)OCc1cc
    ccc1)C(C)C)C(O)=O; CC(C)CC(C(=O)O)NC(=O)
    C(C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine
    39173
    UB4    		 0 C11 H12 N2 O2 S InChI=1S/C11H12N2O2S/c12-
    7(11(14)15)5-6-10-13-8-3-
    1-2-4-9(8)16-10/h1-4,7H,5
    -6,12H2,(H,14,15)/t7-/m0/
    s1;
    QGQYYZFCDVMFIU-ZETCQYMHSA-N    		 c1ccc2c(c1)nc(s2)CCC(C(=O)O)N; N[CH](CCc
    1sc2ccccc2n1)C(O)=O; C(O)(C(CCc2nc1ccccc
    1s2)N)=O; c1ccc2c(c1)nc(s2)CC[C@@H](C(=O
    )O)N; N[C@@H](CCc1sc2ccccc2n1)C(O)=O    		 (2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
    39174
    UB5    		 1 C12 H24 N2 O InChI=1S/C12H24N2O/c1-3-4
    -5-8-13-12(15)14-9-6-11(2
    )7-10-14/h11H,3-10H2,1-2H
    3,(H,13,15);
    ZVWQTTCMILVTNG-UHFFFAOYSA-N    		 CCCCCNC(=O)N1CCC(CC1)C; CCCCCNC(=O)N1CCC
    (C)CC1    		 4-methyl-~{N}-pentyl-piperidine-1-carboxamide
    39175
    UB6    		 1 C27 H32 N6 O3 S InChI=1S/C27H32N6O3S/c1-5
    -21(34)30-17-7-6-8-18(17)
    31-25(35)24-23-22-19(9-10
    -28-26(22)37-24)33(27(36)
    32-23)20-13-29-16(11-14(2
    )3)12-15(20)4/h9-10,12-14
    ,17-18H,5-8,11H2,1-4H3,(H
    ,30,34)(H,31,35)(H,32,36)
    /t17-,18+/m0/s1;
    KBWVWXCEDLZVBM-ZWKOTPCHSA-N    		 CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2c3c4c(ccn
    c4s2)N(C(=O)N3)c5cnc(cc5C)CC(C)C; CCC(=O
    )NC1CCCC1NC(=O)c2c3c4c(ccnc4s2)N(C(=O)N3
    )c5cnc(cc5C)CC(C)C; CCC(=O)NC1CCCC1NC(=O
    )c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
    ; CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2sc3nccc
    4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C; CCC(=O
    )N[CH]1CCC[CH]1NC(=O)c2sc3nccc4N(C(=O)Nc
    2c34)c5cnc(CC(C)C)cc5C    		 (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
    39176
    UB7
    CHEMBL1374420
    ZINC000012358714    		 15 C8 H6 O4 InChI=1S/C8H6O4/c9-7(10)5
    -1-2-6(4-3-5)8(11)12/h1-4
    H,(H,9,10)(H,11,12);
    KKEYFWRCBNTPAC-UHFFFAOYSA-N    		 c1c(ccc(c1)C(O)=O)C(=O)O; c1cc(ccc1C(=O)
    O)C(=O)O; OC(=O)c1ccc(cc1)C(O)=O    		 terephthalic acid;
    benzene-1,4-dicarboxylic acid
    39177
    UB8    		 1 C15 H8 Cl3 N O2 InChI=1S/C15H8Cl3NO2/c16-
    9-4-2-1-3-7(9)13-8-5-10(1
    7)11(18)6-12(8)19-14(13)1
    5(20)21/h1-6,19H,(H,20,21
    );
    UMIQEJUGZXWUSH-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1c3ccccc3Cl
    ; c1ccc(c(c1)c2c3cc(c(cc3[nH]c2C(=O)O)Cl
    )Cl)Cl; Clc1ccccc1c1c2cc(Cl)c(Cl)cc2[NH]
    c1C(=O)O    		 (3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid
    39178
    UB9    		 1 C9 H12 O3 InChI=1S/C9H12O3/c1-6-4-7
    (11-2)9(10)8(5-6)12-3/h4-
    5,10H,1-3H3;
    ZFBNNSOJNZBLLS-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)OC)O)OC; COc1cc(C)cc(OC)c1O 2,6-dimethoxy-4-methylphenol
    39179
    UBA
    CHEMBL373428
    ZINC000016052001    		 4 C14 H15 N3 O6 S InChI=1S/C14H15N3O6S/c1-7
    -4-16(6-9(15)12(19)20)14(
    23)17(11(7)18)5-8-2-3-24-
    10(8)13(21)22/h2-4,9H,5-6
    ,15H2,1H3,(H,19,20)(H,21,
    22)/t9-/m0/s1;
    ZTAZUCRXCRXNSU-VIFPVBQESA-N    		 CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)C[C@@H
    ](C(=O)O)N; CC1=CN(C[C@H](N)C(O)=O)C(=O)
    N(Cc2ccsc2C(O)=O)C1=O; CC1=CN(C[CH](N)C(
    O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O; CC1=CN(
    C(=O)N(C1=O)Cc2ccsc2C(=O)O)CC(C(=O)O)N;
    O=C(O)C(N)CN1C(=O)N(C(=O)C(=C1)C)Cc2c(sc
    c2)C(=O)O    		 (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE
    39180
    UBB    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c12-7
    -3-4-11(9(13)10-7)8-2-1-6
    (18-8)5-17-19(14,15)16/h3
    -4,6,8H,1-2,5H2,(H,10,12,
    13)(H2,14,15,16)/t6-,8+/m
    0/s1;
    YHPMDBWWRCBXNU-POYBYMJQSA-N    		 O[P](O)(=O)OC[C@@H]1CC[C@@H](O1)N2C=CC(=
    O)NC2=O; C1CC(OC1COP(=O)(O)O)N2C=CC(=O)N
    C2=O; C1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=
    CC(=O)NC2=O; O=C1NC(=O)N(C=C1)C2OC(CC2)C
    OP(=O)(O)O; O[P](O)(=O)OC[CH]1CC[CH](O1)
    N2C=CC(=O)NC2=O    		 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE
    39181
    UBC
    CHEMBL372797
    ZINC000003996041    		 2 C15 H15 N3 O6 InChI=1S/C15H15N3O6/c16-1
    1(14(22)23)8-17-6-5-12(19
    )18(15(17)24)7-9-3-1-2-4-
    10(9)13(20)21/h1-6,11H,7-
    8,16H2,(H,20,21)(H,22,23)
    /t11-/m0/s1;
    UUIYULWYHDSXHL-NSHDSACASA-N    		 c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=
    O)O)N)C(=O)O; c1ccc(c(c1)CN2C(=O)C=CN(C2
    =O)CC(C(=O)O)N)C(=O)O; O=C(O)c1ccccc1CN2
    C(=O)C=CN(C2=O)CC(N)C(=O)O; N[C@@H](CN1C
    =CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O; N[
    CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(
    O)=O    		 (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE
    39182
    UBD
    ZINC000098209486    		 3 C9 H14 N2 O12 P2 InChI=1S/C9H14N2O12P2/c12
    -5-1-2-11(9(14)10-5)8-6(1
    3)7(23-25(18,19)20)4(22-8
    )3-21-24(15,16)17/h1-2,4,
    6-8,13H,3H2,(H,10,12,14)(
    H2,15,16,17)(H2,18,19,20)
    /t4-,6-,7-,8-/m1/s1;
    ZPVPRWPOZBXDKD-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)OP(=O)(O)O)O; O[C@@H]1
    [C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)
    O[C@H]1N2C=CC(=O)NC2=O; O=C1NC(=O)N(C=C1
    )C2OC(C(OP(=O)(O)O)C2O)COP(=O)(O)O; C1=C
    N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)OP(=
    O)(O)O)O; O[CH]1[CH](O[P](O)(O)=O)[CH](C
    O[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O    		 URIDINE 3',5'-BIS(DIHYDROGEN PHOSPHATE)
    39183
    UBE
    CHEMBL373429
    ZINC000035324127    		 2 C20 H19 N3 O6 S InChI=1S/C20H19N3O6S/c1-1
    1-8-22(10-14(21)18(25)26)
    20(29)23(17(11)24)9-13-7-
    15(30-16(13)19(27)28)12-5
    -3-2-4-6-12/h2-8,14H,9-10
    ,21H2,1H3,(H,25,26)(H,27,
    28)/t14-/m0/s1;
    LCZDCKMQSBGXAH-AWEZNQCLSA-N    		 CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2cc(sc2C
    (O)=O)c3ccccc3)C1=O; O=C(O)c1sc(cc1CN2C(
    =O)C(=CN(C2=O)CC(C(=O)O)N)C)c3ccccc3; CC
    1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc
    3)C[C@@H](C(=O)O)N; CC1=CN(C[CH](N)C(O)=
    O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O;
    CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccc
    cc3)CC(C(=O)O)N    		 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid
    39184
    UBF
    CHEMBL221321
    ZINC000035323735    		 2 C13 H12 Br N3 O6 S InChI=1S/C13H12BrN3O6S/c1
    4-7-4-16(5-8(15)11(19)20)
    13(23)17(10(7)18)3-6-1-2-
    24-9(6)12(21)22/h1-2,4,8H
    ,3,5,15H2,(H,19,20)(H,21,
    22)/t8-/m0/s1;
    KKTBJRLDYITGOV-QMMMGPOBSA-N    		 N[C@@H](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)
    C1=O)C(O)=O; c1csc(c1CN2C(=O)C(=CN(C2=O)
    C[C@@H](C(=O)O)N)Br)C(=O)O; O=C(O)C(N)CN
    1C(=O)N(C(=O)C(Br)=C1)Cc2c(scc2)C(=O)O;
    N[CH](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1
    =O)C(O)=O; c1csc(c1CN2C(=O)C(=CN(C2=O)CC
    (C(=O)O)N)Br)C(=O)O    		 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid
    39185
    UBG    		 3 C27 H34 N9 O18 P3 InChI=1S/C27H34N9O18P3/c1
    -10-3-12-13(4-11(10)2)35(
    24-18(32-12)25(41)34-27(4
    2)33-24)5-14(37)19(39)15(
    38)6-50-56(46,47)54-57(48
    ,49)51-7-16-21(53-55(43,4
    4)45)20(40)26(52-16)36-9-
    31-17-22(28)29-8-30-23(17
    )36/h3-4,8-9,14-16,19-21,
    26,37-40H,5-7H2,1-2H3,(H,
    46,47)(H,48,49)(H2,28,29,
    30)(H,34,41,42)(H2,43,44,
    45)/t14-,15+,16+,19-,20+,
    21+,26+/m0/s1;
    QOJVPCDYXUQNMD-UYBVJOGSSA-N    		 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H
    ](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@
    H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5
    cnc6c(N)ncnc56)c2cc1C; Cc1cc2c(cc1C)N(C3
    =NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=
    O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)OP(=O
    )(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=NC(=O)NC(
    =O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O
    )OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4
    )n5cnc6c5ncnc6N)O)OP(=O)(O)O)O)O)O; Cc1c
    c2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[C
    H](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]
    ([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c(N)ncnc
    56)c2cc1C; P(O)(OP(OCC(C(C(CN2c3c(N=C1C(
    NC(N=C12)=O)=O)cc(c(C)c3)C)O)O)O)(O)=O)(
    =O)OCC4OC(C(C4OP(=O)(O)O)O)n5c6c(nc5)c(N
    )ncn6    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    39186
    UBH
    ZINC000002043151    		 2 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )6(11-2)5(9)7(10)12-3/h3-
    10H,1-2H3/t3-,4-,5+,6+,7+
    /m1/s1;
    OEKPKBBXXDGXNB-VEIUFWFVSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O
    )OC)O; CC1C(C(C(C(O1)O)O)OC)O; CO[C@H]1[
    C@H](O)[C@@H](C)O[C@H](O)[C@H]1O; OC1C(O
    C)C(O)C(C)OC1O; CO[CH]1[CH](O)[CH](C)O[C
    H](O)[CH]1O    		 3-O-methyl-alpha-D-rhamnopyranose;
    6-deoxy-3-O-methyl-alpha-D-mannopyranose
    39187
    UBI
    ZINC000098209487    		 0 C14 H22 N3 O9 P InChI=1S/C14H22N3O9P/c1-7
    (2)4-15-12(19)8-5-17(14(2
    1)16-13(8)20)11-3-9(18)10
    (26-11)6-25-27(22,23)24/h
    5,7,9-11,18H,3-4,6H2,1-2H
    3,(H,15,19)(H,16,20,21)(H
    2,22,23,24)/t9-,10+,11+/m
    0/s1;
    MVIGTWKPLCSGIV-HBNTYKKESA-N    		 CC(C)CNC(=O)C1=CN(C(=O)NC1=O)[C@H]2C[C@@
    H]([C@H](O2)COP(=O)(O)O)O; O=P(O)(O)OCC2
    OC(N1C(=O)NC(=O)C(C(=O)NCC(C)C)=C1)CC2O;
    CC(C)CNC(=O)C1=CN([C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2)C(=O)NC1=O; CC(C)CNC(=
    O)C1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O
    )O; CC(C)CNC(=O)C1=CN([CH]2C[CH](O)[CH](
    CO[P](O)(O)=O)O2)C(=O)NC1=O    		 2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
    39188
    UBK    		 1 C35 H41 N3 O8 S InChI=1S/C35H41N3O8S/c1-3
    5(2)34(42)36-31(29-12-8-1
    8-47-29)32(40)38-17-6-5-1
    1-25(38)33(41)46-26(15-13
    -22-14-16-27(43-3)28(19-2
    2)44-4)23-9-7-10-24(20-23
    )45-21-30(39)37-35/h7-10,
    12,14,16,18-20,25-26,31H,
    5-6,11,13,15,17,21H2,1-4H
    3,(H,36,42)(H,37,39)/t25-
    ,26+,31+/m0/s1;
    UGPRMAAAPBGSML-ADRXYBOHSA-N    		 CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(
    c3)OCC(=O)N1)CCc4ccc(c(c4)OC)OC)c5cccs5)
    C; COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(
    =O)[C@H](NC(=O)C(C)(C)NC(=O)COc4cccc2c4)
    c5sccc5)cc1OC; COc1ccc(CC[CH]2OC(=O)[CH]
    3CCCCN3C(=O)[CH](NC(=O)C(C)(C)NC(=O)COc4
    cccc2c4)c5sccc5)cc1OC; CC1(C(=O)N[C@@H](
    C(=O)N2CCCC[C@H]2C(=O)O[C@@H](c3cccc(c3)
    OCC(=O)N1)CCc4ccc(c(c4)OC)OC)c5cccs5)C    		 (2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
    39189
    UBL
    CHEMBL117021
    ZINC000008860530    		 2 C21 H41 O7 P InChI=1S/C21H41O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h9
    -10,20,22H,2-8,11-19H2,1H
    3,(H2,24,25,26)/b10-9-/t2
    0-/m1/s1;
    WRGQSWVCFNIUNZ-GDCKJWNLSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    ; CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=
    O)(O)O)O; CCCCCCCCC=CCCCCCCCC(=O)OC[CH](
    O)CO[P](O)(O)=O; CCCCCCCC\C=C/CCCCCCCC(=
    O)OC[C@@H](O)CO[P](O)(O)=O    		 [(2R)-2-oxidanyl-3-phosphonooxy-propyl] (Z)-octadec-9-enoate
    39190
    UBM    		 1 C39 H50 N7 O24 P InChI=1S/C39H50N7O24P/c1-
    16(70-71(67,68)69-15-26(4
    9)31(55)25(48)14-46-24-13
    -18(47)3-2-17(24)12-19-32
    (46)44-39(66)45-34(19)57)
    33(56)43-23(38(64)65)6-10
    -29(52)41-21(36(60)61)4-8
    -27(50)40-20(35(58)59)5-9
    -28(51)42-22(37(62)63)7-1
    1-30(53)54/h2-3,12-13,16,
    20-23,25-26,31,47-49,55H,
    4-11,14-15H2,1H3,(H,40,50
    )(H,41,52)(H,42,51)(H,43,
    56)(H,53,54)(H,58,59)(H,6
    0,61)(H,62,63)(H,64,65)(H
    ,67,68)(H,45,57,66)/t16-,
    20-,21-,22-,23-,25-,26+,3
    1-/m0/s1;
    HYGZFZXLFYAPGM-DKJXVAHLSA-N    		 C1(NC(=O)N=C3C1=Cc2ccc(cc2N3CC(C(C(COP(=
    O)(O)OC(C)C(NC(C(=O)O)CCC(NC(C(O)=O)CCC(
    NC(C(=O)O)CCC(NC(C(O)=O)CCC(O)=O)=O)=O)=
    O)=O)O)O)O)O)=O; C[CH](O[P](O)(=O)OC[CH]
    (O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)
    NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(
    =O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(
    O)=O)C(O)=O)C(O)=O; CC(C(=O)NC(CCC(=O)NC
    (CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=
    O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2
    cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O; C[C@H
    ](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](
    O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=
    O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](
    CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(
    O)=O)C(O)=O; C[C@@H](C(=O)N[C@@H](CCC(=O
    )N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](C
    CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=
    O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C
    3C1=NC(=O)NC3=O)O)O)O)O    		 COENZYME F420-4;
    (2~{S})-2-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanyl idene-4-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[8-oxidanyl-2,4-bis(oxidanylidene)-1~{H}-pyrim ido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanedi oic acid
    39191
    UBN    		 1 C15 H30 N2 O InChI=1S/C15H30N2O/c1-3-4
    -5-6-7-8-11-16-15(18)17-1
    2-9-14(2)10-13-17/h14H,3-
    13H2,1-2H3,(H,16,18);
    HAWIGYZAJFCXMR-UHFFFAOYSA-N    		 CCCCCCCCNC(=O)N1CCC(CC1)C; CCCCCCCCNC(=O
    )N1CCC(C)CC1    		 4-methyl-~{N}-[(~{E})-oct-5-enyl]piperidine-1-carboxamide
    39192
    UBO
    ZINC000001532677    		 2 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5+,6-/m1/s
    1;
    SHZGCJCMOBCMKK-RWOPYEJCSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)
    O)O)O; OC1C(O)C(C)OC(O)C1O; C[C@H]1O[C@@
    H](O)[C@@H](O)[C@@H](O)[C@@H]1O; CC1C(C(
    C(C(O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH
    ](O)[CH]1O    		 beta-D-rhamnopyranose;
    6-deoxy-beta-D-mannopyranose
    39193
    UBP
    CHEMBL200737
    ZINC000013677278    		 4 C10 H13 N3 O6 InChI=1S/C10H13N3O6/c11-6
    (9(17)18)5-12-3-1-7(14)13
    (10(12)19)4-2-8(15)16/h1,
    3,6H,2,4-5,11H2,(H,15,16)
    (H,17,18)/t6-/m0/s1;
    CNWDQZBURPNJRN-LURJTMIESA-N    		 N[CH](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O;
    O=C(O)C(N)CN1C=CC(=O)N(C1=O)CCC(=O)O; N
    [C@@H](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O
    ; C1=CN(C(=O)N(C1=O)CCC(=O)O)CC(C(=O)O)N
    ; C1=CN(C(=O)N(C1=O)CCC(=O)O)C[C@@H](C(=
    O)O)N    		 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine;
    (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione
    39194
    UBQ    		 1 C18 H36 N2 O InChI=1S/C18H36N2O/c1-3-4
    -5-6-7-8-9-10-11-14-19-18
    (21)20-15-12-17(2)13-16-2
    0/h17H,3-16H2,1-2H3,(H,19
    ,21)/p+1;
    SYMUTLCUVXEJOU-UHFFFAOYSA-O    		 CCCCCCCCCCCNC(=O)[N+]1CCC(C)CC1; CCCCCCC
    CCCCNC(=O)[N+]1CCC(CC1)C    		 4-methyl-~{N}-undecyl-pyridine-1-carboxamide
    39195
    UBR    		 0 C9 H12 Br N2 O8 P InChI=1/C9H12BrN2O8P/c10-
    4-2-12(9(15)11-8(4)14)7-1
    -5(13)6(20-7)3-19-21(16,1
    7)18/h2,5-7,13H,1,3H2,(H,
    11,14,15)(H2,16,17,18)/t5
    -,6+,7+/m0/s1;
    		 BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O
    )(O)O; C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(
    =O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C=C(Br)C(=O)NC2=O; C1[C@@H]([C
    @H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O
    )O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2
    C=C(Br)C(=O)NC2=O    		 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)
    39196
    UBS
    CHEMBL3559183
    ZINC000098209488    		 1 C20 H32 N3 O7 P InChI=1S/C20H32N3O7P/c1-1
    3(2)10-16(18(24)22-17(14(
    3)4)19(25)26)23-31(28,29)
    12-21-20(27)30-11-15-8-6-
    5-7-9-15/h5-9,13-14,16-17
    H,10-12H2,1-4H3,(H,21,27)
    (H,22,24)(H,25,26)(H2,23,
    28,29)/t16-,17-/m0/s1;
    VYQPALSHFDHUJW-IRXDYDNUSA-N    		 CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NP(=O)(CNC(
    =O)OCc1ccccc1)O; CC(C)C[C@H](N[P](O)(=O)
    CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O
    )=O; CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=
    O)O)NP(=O)(CNC(=O)OCc1ccccc1)O; O=C(O)C(
    NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)
    C)C(C)C; CC(C)C[CH](N[P](O)(=O)CNC(=O)OC
    c1ccccc1)C(=O)N[CH](C(C)C)C(O)=O    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine
    39197
    UBT
    CHEMBL2219858
    ZINC000013651480    		 1 C17 H26 N3 O7 P InChI=1S/C17H26N3O7P/c1-1
    2(2)8-14(16(23)18-9-15(21
    )22)20-28(25,26)11-19-17(
    24)27-10-13-6-4-3-5-7-13/
    h3-7,12,14H,8-11H2,1-2H3,
    (H,18,23)(H,19,24)(H,21,2
    2)(H2,20,25,26)/t14-/m0/s
    1;
    NGPZALJIIRWBPS-AWEZNQCLSA-N    		 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)
    C(=O)NCC(O)=O; CC(C)C[C@H](N[P](O)(=O)CN
    C(=O)OCc1ccccc1)C(=O)NCC(O)=O; CC(C)C[C@
    @H](C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1cccc
    c1)O; O=C(O)CNC(=O)C(NP(=O)(O)CNC(=O)OCc
    1ccccc1)CC(C)C; CC(C)CC(C(=O)NCC(=O)O)NP
    (=O)(CNC(=O)OCc1ccccc1)O    		 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine
    39198
    UBU
    CHEMBL2219861
    ZINC000095553314    		 1 C17 H28 N3 O5 P InChI=1S/C17H28N3O5P/c1-4
    -18-16(21)15(10-13(2)3)20
    -26(23,24)12-19-17(22)25-
    11-14-8-6-5-7-9-14/h5-9,1
    3,15H,4,10-12H2,1-3H3,(H,
    18,21)(H,19,22)(H2,20,23,
    24)/t15-/m0/s1;
    AYDYEZVQGYFZKJ-HNNXBMFYSA-N    		 CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc
    1)O; CCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(
    =O)OCc1ccccc1; O=C(NCC)C(NP(=O)(O)CNC(=O
    )OCc1ccccc1)CC(C)C; CCNC(=O)[C@H](CC(C)C
    )NP(=O)(CNC(=O)OCc1ccccc1)O; CCNC(=O)[C@
    H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1    		 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-ethyl-L-leucinamide
    39199
    UBV
    ZINC000098209489    		 1 C21 H34 N3 O7 P InChI=1S/C21H34N3O7P/c1-5
    -15(4)18(20(26)27)23-19(2
    5)17(11-14(2)3)24-32(29,3
    0)13-22-21(28)31-12-16-9-
    7-6-8-10-16/h6-10,14-15,1
    7-18H,5,11-13H2,1-4H3,(H,
    22,28)(H,23,25)(H,26,27)(
    H2,24,29,30)/t15-,17-,18-
    /m0/s1;
    WXJWRPSIWAFMIG-SZMVWBNQSA-N    		 CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC
    (=O)OCc1ccccc1)O; CC[C@H](C)[C@@H](C(=O)
    O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1c
    cccc1)O; CC[C@H](C)[C@H](NC(=O)[C@H](CC(
    C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O;
    CC[CH](C)[CH](NC(=O)[CH](CC(C)C)N[P](O)
    (=O)CNC(=O)OCc1ccccc1)C(O)=O; O=C(O)C(NC
    (=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)
    C(C)CC    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine
    39200
    UBW
    CHEMBL3558976
    ZINC000098209490    		 1 C20 H32 N3 O7 P InChI=1S/C20H32N3O7P/c1-4
    -8-16(19(25)26)22-18(24)1
    7(11-14(2)3)23-31(28,29)1
    3-21-20(27)30-12-15-9-6-5
    -7-10-15/h5-7,9-10,14,16-
    17H,4,8,11-13H2,1-3H3,(H,
    21,27)(H,22,24)(H,25,26)(
    H2,23,28,29)/t16-,17-/m0/
    s1;
    NARUKCIBPXPBKJ-IRXDYDNUSA-N    		 CCCC(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O
    )OCc1ccccc1)O; CCC[C@@H](C(=O)O)NC(=O)[C
    @H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O; O
    =C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc
    1)CC(C)C)CCC; CCC[CH](NC(=O)[CH](CC(C)C)
    N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O; CCC
    [C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(
    =O)OCc1ccccc1)C(O)=O    		 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-norvaline
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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