| 7P1 | Name: | 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid | Formula: | C17 H18 N O8 P | SMILES: | c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O | InChi: | InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25) | Definition date: | 2015-05-27 | Last modified: | 2016-05-27 | Release date: | 2016-06-01 | Identifier: | 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid |
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| 7P2 | Name: | 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid | Formula: | C18 H20 N O8 P | SMILES: | c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O | InChi: | InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26) | Definition date: | 2015-05-27 | Last modified: | 2016-05-27 | Release date: | 2016-06-01 | Identifier: | 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid |
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| 8AA | Name: | 8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine | Formula: | C26 H25 N6 O7 P | SMILES: | P(OCC6C(CC(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4)C(C)=O)=O)N)O6)O)(O)O | InChi: | InChI=1S/C26H25N6O7P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(39-21)12-38-40(36)37/h2-10,19-21,34,36-37H,11-12H2,1H3,(H3,27,29,30,35)/t19-,20+,21+/m0/s1 | Definition date: | 2016-05-13 | Last modified: | 2016-05-27 | Release date: | 2016-06-01 | Identifier: | 8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine |
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| K67 | Name: | N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide) | Formula: | C29 H30 N2 O7 S2 | SMILES: | O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC | InChi: | InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3 | Definition date: | 2015-06-04 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide) |
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| A9H | Name: | Abietic acid | Formula: | C20 H30 O2 | SMILES: | O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C | InChi: | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 | Definition date: | 2013-07-22 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (5beta)-abieta-7,13-dien-18-oic acid |
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| OE2 | Name: | PSAMMAPLIN C | Formula: | C11 H14 Br N3 O5 S | SMILES: | N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO | InChi: | InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+ | Definition date: | 2015-06-26 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2E)-3-(3-bromanyl-4-oxidanyl-phenyl)-2-hydroxyimino-N-(2-sulfamoylethyl)propanamide |
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| EHS | Name: | 2S-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-[(2S)-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-HYDROXY-PROPANOYL]OXY-PROPANOIC ACID | Formula: | C20 H20 N2 O11 | SMILES: | OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O | InChi: | InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1 | Definition date: | 2015-08-24 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2S)-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[(2S)-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanyl-propanoyl]oxy-propanoic acid |
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| FNX | Name: | (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde | Formula: | C15 H16 N6 O2 | SMILES: | O=CN1C3C(NCC1[C@H]=Nc2ccc(cc2)C)=NC(=NC3=O)N | InChi: | InChI=1S/C15H16N6O2/c1-9-2-4-10(5-3-9)17-6-11-7-18-13-12(21(11)8-22)14(23)20-15(16)19-13/h2-6,8,11-12H,7H2,1H3,(H3,16,18,19,20,23)/b17-6+/t11-,12+/m1/s1 | Definition date: | 2016-04-06 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde |
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| G3N | Name: | (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | Formula: | C14 H23 N3 O15 P2 | SMILES: | OP(OP(OCC1C(O)C(C(O1)N2C(NC(C=C2)=O)=O)O)(O)=O)(=O)OC3C(C(C(CO3)N)O)O | InChi: | InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 | Definition date: | 2016-04-06 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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| 4YO | Name: | 6-bromo-3,4-dihydroquinoxalin-2(1H)-one | Formula: | C8 H7 Br N2 O | SMILES: | O=C2CNc1cc(Br)ccc1N2 | InChi: | InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12) | Definition date: | 2015-06-25 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 6-bromo-3,4-dihydroquinoxalin-2(1H)-one |
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| 4YS | Name: | isoquinolin-1(2H)-one | Formula: | C9 H7 N O | SMILES: | c1cccc2c1C=CNC2=O | InChi: | InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) | Definition date: | 2015-06-26 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | isoquinolin-1(2H)-one |
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| 5F3 | Name: | 3,5-di(pyridin-4-yl)benzoic acid | Formula: | C17 H12 N2 O2 | SMILES: | C(=O)(O)c2cc(c1ccncc1)cc(c2)c3ccncc3 | InChi: | InChI=1S/C17H12N2O2/c20-17(21)16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h1-11H,(H,20,21) | Definition date: | 2015-09-18 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 3,5-di(pyridin-4-yl)benzoic acid |
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| 5F5 | Name: | 3-(1,3-thiazol-2-yl)benzoic acid | Formula: | C10 H7 N O2 S | SMILES: | c2(c1sccn1)cccc(c2)C(O)=O | InChi: | InChI=1S/C10H7NO2S/c12-10(13)8-3-1-2-7(6-8)9-11-4-5-14-9/h1-6H,(H,12,13) | Definition date: | 2015-09-18 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 3-(1,3-thiazol-2-yl)benzoic acid |
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| 5F8 | Name: | 3-(pyridin-3-yl)benzoic acid | Formula: | C12 H9 N O2 | SMILES: | OC(=O)c1cccc(c1)c2cccnc2 | InChi: | InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15) | Definition date: | 2015-09-18 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 3-(pyridin-3-yl)benzoic acid |
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| 5GT | Name: | 7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one | Formula: | C9 H7 F3 N2 O | SMILES: | FC(F)(F)c1ccc2c(c1)NC(CN2)=O | InChi: | InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15) | Definition date: | 2015-09-24 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one |
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| 5GU | Name: | 7-bromo-3,4-dihydroquinoxalin-2(1H)-one | Formula: | C8 H7 Br N2 O | SMILES: | O=C2CNc1ccc(Br)cc1N2 | InChi: | InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-3,10H,4H2,(H,11,12) | Definition date: | 2015-09-24 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 7-bromo-3,4-dihydroquinoxalin-2(1H)-one |
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| 5GV | Name: | (2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid | Formula: | C11 H12 N2 O3 | SMILES: | O=C1C(Nc2c(N1)cc(cc2)C(O)=O)CC | InChi: | InChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1 | Definition date: | 2015-09-24 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid |
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| 5JL | Name: | 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one | Formula: | C5 H4 N4 O S2 | SMILES: | C2=1NC(NC=1C(NC(N2)=S)=O)=S | InChi: | InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) | Definition date: | 2015-10-02 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one |
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| 5JQ | Name: | 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione | Formula: | C5 H4 N4 O2 S | SMILES: | C2=1NC(NC=1C(NC(N2)=S)=O)=O | InChi: | InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) | Definition date: | 2015-10-03 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione |
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| 6BZ | Name: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one | Formula: | C22 H22 Cl N7 O2 | SMILES: | c2c(N1C=CN=C(C1=O)C)ccc(c2Cl)C=3C(N(c4c(C=3)cnc(n4)NC)CCCN)=O | InChi: | InChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28) | Definition date: | 2016-03-07 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one |
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| 6EJ | Name: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one | Formula: | C24 H26 F N5 O3 | SMILES: | c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F | InChi: | InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1 | Definition date: | 2016-03-23 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one |
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| 6ES | Name: | (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate | Formula: | C24 H45 O13 P | SMILES: | CCCCC(OCC(COP(O)(OC1C(C(C(C(C1O)O)O)O)O)=O)OC(=O)CCCCCCCCC)=O | InChi: | InChI=1S/C24H45O13P/c1-3-5-7-8-9-10-11-13-18(26)36-16(14-34-17(25)12-6-4-2)15-35-38(32,33)37-24-22(30)20(28)19(27)21(29)23(24)31/h16,19-24,27-31H,3-15H2,1-2H3,(H,32,33)/t16-,19-,20-,21-,22+,23-,24+/m0/s1 | Definition date: | 2016-03-23 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate |
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| 6GN | Name: | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium | Formula: | C33 H45 N5 O7 S2 | SMILES: | C(N)COCCOCCNC(=O)CCC(NCCC[n+]3ccc(Cc2[n+](c1c(cccc1)s2)CCCS(O)(=O)=O)c4c3cccc4)=O | InChi: | InChI=1S/C33H43N5O7S2/c34-14-20-44-22-23-45-21-16-36-32(40)12-11-31(39)35-15-5-17-37-19-13-26(27-7-1-2-8-28(27)37)25-33-38(18-6-24-47(41,42)43)29-9-3-4-10-30(29)46-33/h1-4,7-10,13,19H,5-6,11-12,14-18,20-25,34H2,(H-2,35,36,39,40,41,42,43)/p+2 | Definition date: | 2016-04-06 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium |
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| 6H5 | Name: | 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine | Formula: | C30 H35 N5 O5 | SMILES: | N(C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N | InChi: | InChI=1S/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1 | Definition date: | 2016-04-08 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine |
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| 6HO | Name: | (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone | Formula: | C11 H10 F N O | SMILES: | c1(cc(ccc1)C(=O)N2CC=CC2)F | InChi: | InChI=1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h1-5,8H,6-7H2 | Definition date: | 2016-04-12 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone |
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