 | | Y7Y | | Name: | methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate | | Formula: | C13 H20 N2 O5 S | | SMILES: | O=C(OC)CCCCC1SCC2N(C(=O)OC)C(=O)NC12 | | InChi: | InChI=1S/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/m0/s1 | | Definition date: | 2015-01-16 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate |
|
 | | 2YL | | Name: | 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one | | Formula: | C9 H8 N4 O | | SMILES: | O=C1N=C(N=C(N)N1)c2ccccc2 | | InChi: | InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14) | | Definition date: | 2014-04-17 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one |
|
 | | 2YZ | | Name: | [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid | | Formula: | C16 H14 F N O4 | | SMILES: | O=C(O)COc2cc(F)ccc2C(=O)NCc1ccccc1 | | InChi: | InChI=1S/C16H14FNO4/c17-12-6-7-13(14(8-12)22-10-15(19)20)16(21)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)(H,19,20) | | Definition date: | 2014-05-01 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid |
|
 | | N1B | | Name: | (S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate | | Formula: | C16 H14 B9 N O4 | | SMILES: | COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B+]78[B-]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17 | | InChi: | InChI=1S/C16H14B9NO4/c1-8-10(7-13(27)30-3)11-6-9(29-2)4-5-12(11)26(8)14(28)16-15-17-19-18(16)22(16)20(15,16)21(15,17)23(17,19)24(18,19,22)25(20,21,22)23/h4-6H,7H2,1-3H3 | | Definition date: | 2015-04-08 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 |
|
 | | 453 | | Name: | (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide | | Formula: | C26 H22 F N7 O3 | | SMILES: | Fc2ccc(cc2C(=O)NCc1ncccc1)C5NC(=O)NC(=C5C(=O)Nc3cc4c(cc3)nnc4)C | | InChi: | InChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)/t23-/m0/s1 | | Definition date: | 2015-02-06 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide |
|
 | | 4RW | | Name: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine | | Formula: | C8 H14 N2 S | | SMILES: | C12CSC(N)=NC1CCCC2 | | InChi: | InChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h6-7H,1-5H2,(H2,9,10)/t6-,7-/m1/s1 | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine |
|
 | | 4RX | | Name: | N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide | | Formula: | C17 H20 Cl N3 O2 S | | SMILES: | C4(NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)CC4 | | InChi: | InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1 | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide |
|
 | | 4RY | | Name: | N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide | | Formula: | C17 H20 Cl N3 O2 S | | SMILES: | C=4(SCC21COCC1(CCC(C2)NC(c3cccc(c3)Cl)=O)N=4)N | | InChi: | InChI=1S/C17H20ClN3O2S/c18-12-3-1-2-11(6-12)14(22)20-13-4-5-17-9-23-8-16(17,7-13)10-24-15(19)21-17/h1-3,6,13H,4-5,7-10H2,(H2,19,21)(H,20,22)/t13-,16-,17-/m0/s1 | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide |
|
 | | 4RZ | | Name: | N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide | | Formula: | C15 H18 Cl N3 O S | | SMILES: | O=C(NC2CC1C(N=C(SC1)N)CC2)c3cc(Cl)ccc3 | | InChi: | InChI=1S/C15H18ClN3OS/c16-11-3-1-2-9(6-11)14(20)18-12-4-5-13-10(7-12)8-21-15(17)19-13/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,19)(H,18,20)/t10-,12+,13-/m1/s1 | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide |
|
 | | 4TW | | Name: | N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide | | Formula: | C18 H16 F N3 O3 S2 | | SMILES: | CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3cc(ncc3)F | | InChi: | InChI=1S/C18H16FN3O3S2/c1-27(24,25)22-15-4-2-3-12(7-15)8-17(23)21-18-10-14(11-26-18)13-5-6-20-16(19)9-13/h2-7,9-11,22H,8H2,1H3,(H,21,23) | | Definition date: | 2015-05-26 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide |
|
 | | 4U8 | | Name: | 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid | | Formula: | C28 H29 N O3 | | SMILES: | O(c4ccc(n1c(C(O)=O)cc3c1ccc(c2ccc(cc2)C(C)(C)C)c3)cc4)C(C)C | | InChi: | InChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31) | | Definition date: | 2015-05-27 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid |
|
 | | 33M | | Name: | N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine | | Formula: | C18 H16 N6 | | SMILES: | n1cc(cc2c1nc(nc2N)N)N(c4c3ccccc3ccc4)C | | InChi: | InChI=1S/C18H16N6/c1-24(15-8-4-6-11-5-2-3-7-13(11)15)12-9-14-16(19)22-18(20)23-17(14)21-10-12/h2-10H,1H3,(H4,19,20,21,22,23) | | Definition date: | 2014-06-12 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine |
|
 | | 3GX | | Name: | 1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one | | Formula: | C15 H16 N2 O | | SMILES: | O=C1NC(=CC2=C1CCCN2C)c3ccccc3 | | InChi: | InChI=1S/C15H16N2O/c1-17-9-5-8-12-14(17)10-13(16-15(12)18)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,18) | | Definition date: | 2014-08-18 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | 1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one |
|
 | | 4DZ | | Name: | 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile | | Formula: | C23 H11 Cl N4 | | SMILES: | c5ccc(C#N)c(c4nc3c1c(cc(Cl)cc1)c2ccccc2c3n4)c5C#N | | InChi: | InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28) | | Definition date: | 2015-03-05 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile |
|
 | | 4KH | | Name: | 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide | | Formula: | C15 H10 F N3 O S | | SMILES: | c3c(c2nc(NC(c1c(cccc1)F)=O)sc2)ccnc3 | | InChi: | InChI=1S/C15H10FN3OS/c16-12-4-2-1-3-11(12)14(20)19-15-18-13(9-21-15)10-5-7-17-8-6-10/h1-9H,(H,18,19,20) | | Definition date: | 2015-03-30 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide |
|
 | | 4KK | | Name: | 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide | | Formula: | C17 H15 N3 O2 S | | SMILES: | COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3 | | InChi: | InChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(9-14)10-16(21)20-17-19-15(11-23-17)13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H,19,20,21) | | Definition date: | 2015-03-30 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 | | Identifier: | 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide |
|
 | | 4LA | | Name: | (R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate | | Formula: | C16 H14 B9 N O4 | | SMILES: | COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B-]78[B+]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17 | | InChi: | InChI=1S/C16H14B9NO4/c1-8-10(7-13(27)30-3)11-6-9(29-2)4-5-12(11)26(8)14(28)16-15-17-19-18(16)22(16)20(15,16)21(15,17)23(17,19)24(18,19,22)25(20,21,22)23/h4-6H,7H2,1-3H3 | | Definition date: | 2015-04-08 | | Last modified: | 2015-06-05 | | Release date: | 2015-06-10 |
|
 | | 3VB | | Name: | D-Threitol | | Formula: | C4 H10 O4 | | SMILES: | OCC(O)C(O)CO | | InChi: | InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 | | Definition date: | 2014-11-12 | | Last modified: | 2015-06-01 | | Release date: | 2014-12-10 | | Identifier: | (2R,3R)-butane-1,2,3,4-tetrol |
|
 | | DTL | | Name: | L-TREITOL | | Formula: | C4 H10 O4 | | SMILES: | C(C(C(CO)O)O)O | | InChi: | InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1 | | Definition date: | 2002-07-03 | | Last modified: | 2015-06-01 | | Identifier: | (2S,3S)-butane-1,2,3,4-tetrol |
|
 | | M3O | | Name: | 3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate) | | Formula: | C16 H23 N6 O9 P S | | SMILES: | P(OCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)OC(=O)C(CCSC)NC=O)(O)(=O)O | | InChi: | InChI=1S/C16H23N6O9PS/c1-33-3-2-8(21-7-23)16(25)31-12-9(4-29-32(26,27)28)30-15(11(12)24)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,24H,2-4H2,1H3,(H,21,23)(H2,17,18,19)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1 | | Definition date: | 2015-04-06 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | 3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate) |
|
 | | 3X7 | | Name: | 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | | Formula: | C23 H21 N5 | | SMILES: | N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCCC4)c5 | | InChi: | InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27) | | Definition date: | 2014-12-03 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile |
|
 | | 3XK | | Name: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | | Formula: | C19 H13 N5 O | | SMILES: | O=C(Nc4cccc(c2cc3c1c(cnc(C#N)c1)nc3nc2)c4)C | | InChi: | InChI=1S/C19H13N5O/c1-11(25)23-14-4-2-3-12(5-14)13-6-17-16-7-15(8-20)21-10-18(16)24-19(17)22-9-13/h2-7,9-10H,1H3,(H,22,24)(H,23,25) | | Definition date: | 2014-12-05 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide |
|
 | | 3XL | | Name: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | | Formula: | C17 H10 N4 O | | SMILES: | N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4 | | InChi: | InChI=1S/C17H10N4O/c18-7-11-6-13-14-5-10(12-3-1-2-4-16(12)22)8-20-17(14)21-15(13)9-19-11/h1-6,8-9,22H,(H,20,21) | | Definition date: | 2014-12-05 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile |
|
 | | 40P | | Name: | Pinnatoxin A | | Formula: | C41 H61 N O9 | | SMILES: | O=C(O)C8=CC3C1(C(=NCC(C)C(C)C1)CCC/C(=C)CC7OC6(OC2(OC(CCC2)CC45OC3C(O4)C(O)C(C)C5)CC6)C(O)(CC7)C)CC8 | | InChi: | InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35+,37+,38+,39+,40+,41+/m0/s1 | | Definition date: | 2015-01-06 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | (1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hentetraconta-20,29-diene-29-carboxylic acid (non-preferred name) |
|
 | | 41J | | Name: | Pinnatoxin G | | Formula: | C42 H63 N O7 | | SMILES: | O6C78OC1(OC(CCC1(O)C)CC(=CCCC2=NCC(C)C(C)CC23CCC(C=C)=CC3C5OC4(OC5C(O)C(C)C4)CC6CCC7)C)CC8 | | InChi: | InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,10,21,27-29,31-33,35-37,44-45H,1,8-9,11-20,22-25H2,2-6H3/b26-10+/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 | | Definition date: | 2015-01-12 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | (1R,3R,7R,10R,11R,14S,16E,23R,24S,26R,31S,32S,33R,34R,35R)-29-ethenyl-11,16,23,24,35-pentamethyl-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hentetraconta-16,20,29-triene-11,34-diol (non-preferred name) |
|
