15981509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 9 12 18 34 20 35 6 10 25 6 7 8 21 9 22 11 13 12 14 23 24 11 26 27 15 16 17 28 18 29 19 30 20 31 19 32 20 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 5 6 8 7 21 2 1 6 4 5 9 22 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6.4501 2.8096 4.6129 5.5321 4.666 5.5321 3.8 4.65 6.4421 4.666 3.8 5.548 2.9061 3.698 2.9061 5.5564 2 3.6813 2 4.6167 3.9267 6.2649 7.0537 6.6466 6.069 5.0646 4.2675 2.9132 3.1672 2.9132 6.0945 1.4643 1.4643 2.8024 5.1486 0.1886 -1.8999 -2.9596 2.7371 1.2371 1.7371 1.7371 0.1956 1.2302 3.2371 2.7371 -0.3322 1.2024 -0.3251 3.2717 -1.4172 1.7162 -1.4099 2.7579 -1.9597 0.8177 2.1677 1.1288 1.8155 3.0471 3.712 3.712 0.5824 -0.0048 3.8917 -1.7251 1.4042 3.0699 -2.5198 -3.2717 6 5 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 7 8 8 11 12 13 14 15 16 17 18 21 22 11 13 12 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 364 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A30000000000000000000000000000000000000003C6881000000000000B14000001E00100800000D2CE19806300682C006008002204200008208002020000888800E8C880F272286B11B877829E5D01599B807F0F0FF0EA1000108001840004200021000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-[1]benzopyrano[3,4-c]isoquinoline-2,3-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (6<I>a</I><I>S</I>,12<I>b</I><I>R</I>)-6<I>a</I>,7,8,12<I>b</I>-tetrahydro-6<I>H</I>-chromeno[3,4-c]isoquinoline-2,3-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromen[3,4-c]isoquinoline-2,3-diol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15NO3/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDUNOUQOKOYLCH-MLGOLLRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C2C(C3=CC=CC=C3CN2)C4=CC(=C(C=C4O1)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1[C@@H]2[C@H](C3=CC=CC=C3CN2)C4=CC(=C(C=C4O1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.10519334 20 2 2 0 0 0 0 0 1 -1