PC-Compound ::= { id { id cid 60188978 }, atoms { aid { 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 12, 16, 48, 6, 9, 12, 7, 15, 18, 6, 7, 8, 28, 11, 29, 16, 30, 9, 31, 32, 33, 34, 12, 13, 14, 35, 15, 17, 14, 36, 37, 38, 39, 19, 40, 41, 20, 42, 43, 44, 45, 21, 46, 21, 22, 47, 23, 24, 25, 49, 50, 26, 51, 27, 52, 53, 27, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 11, bottom 5, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 16, bottom 5, below 30, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 45969, 10, -4 }, { 6918, 10, -3 }, { 42397, 10, -4 }, { 6918, 10, -3 }, { 51859, 10, -4 }, { 51859, 10, -4 }, { 60519, 10, -4 }, { 42397, 10, -4 }, { 36561, 10, -4 }, { 29505, 10, -4 }, { 60519, 10, -4 }, { 3929, 10, -3 }, { 22062, 10, -4 }, { 2, 10, 0 }, { 6918, 10, -3 }, { 60519, 10, -4 }, { 60359, 10, -4 }, { 7784, 10, -3 }, { 7828, 10, -3 }, { 69339, 10, -4 }, { 7836, 10, -3 }, { 69301, 10, -4 }, { 77942, 10, -4 }, { 60621, 10, -4 }, { 77903, 10, -4 }, { 60583, 10, -4 }, { 69224, 10, -4 }, { 5096, 10, -3 }, { 5096, 10, -3 }, { 65889, 10, -4 }, { 37023, 10, -4 }, { 44907, 10, -4 }, { 31952, 10, -4 }, { 31952, 10, -4 }, { 2984, 10, -3 }, { 25339, 10, -4 }, { 1631, 10, -3 }, { 13803, 10, -4 }, { 20873, 10, -4 }, { 54414, 10, -4 }, { 58399, 10, -4 }, { 54954, 10, -4 }, { 7474, 10, -3 }, { 83209, 10, -4 }, { 8094, 10, -3 }, { 83613, 10, -4 }, { 83741, 10, -4 }, { 6918, 10, -3 }, { 80084, 10, -4 }, { 84043, 10, -4 }, { 55264, 10, -4 }, { 84013, 10, -4 }, { 80001, 10, -4 }, { 5844, 10, -3 }, { 54481, 10, -4 }, { 7319, 10, -3 }, { 6522, 10, -3 } }, y { { 12749, 10, -4 }, { -37246, 10, -4 }, { -4199, 10, -4 }, { -17246, 10, -4 }, { -17246, 10, -4 }, { -7246, 10, -4 }, { -22246, 10, -4 }, { -20294, 10, -4 }, { -12246, 10, -4 }, { 7369, 10, -4 }, { -2246, 10, -4 }, { 5306, 10, -4 }, { 14047, 10, -4 }, { 4262, 10, -4 }, { -7246, 10, -4 }, { -32246, 10, -4 }, { 8169, 10, -4 }, { -22246, 10, -4 }, { -2178, 10, -4 }, { 13446, 10, -4 }, { 8238, 10, -4 }, { 23446, 10, -4 }, { 2848, 10, -3 }, { 28413, 10, -4 }, { 3848, 10, -3 }, { 38413, 10, -4 }, { 43446, 10, -4 }, { -25699, 10, -4 }, { 1206, 10, -4 }, { -25346, 10, -4 }, { -23386, 10, -4 }, { -25963, 10, -4 }, { -8099, 10, -4 }, { -16394, 10, -4 }, { 1178, 10, -4 }, { 1931, 10, -3 }, { 1636, 10, -3 }, { 4468, 10, -4 }, { -1876, 10, -4 }, { -3117, 10, -3 }, { -38072, 10, -4 }, { 11207, 10, -4 }, { -27616, 10, -4 }, { -25346, 10, -4 }, { -16877, 10, -4 }, { -534, 10, -3 }, { 11318, 10, -4 }, { -43446, 10, -4 }, { 22662, 10, -4 }, { 2958, 10, -3 }, { 25292, 10, -4 }, { 37426, 10, -4 }, { 44314, 10, -4 }, { 44231, 10, -4 }, { 37313, 10, -4 }, { 48211, 10, -4 }, { 4818, 10, -3 } }, style { annotation { wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 11, 11, 15, 17, 19, 20 }, aid2 { 28, 29, 16, 15, 17, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 614, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B30000000000000000000000018000001600000003C4080 000000000058B10000001E00000800000D28E1980632C083000200880225525000820000210200 0888010864880A3032C0D191846008648600D8C807B0D0F20E0800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-5-methyl -3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3aS,4R,9bR)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-5-methyl- 3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-5-methyl -3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-5-methyl -3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-5-methyl-4-methylol-3,3a,4 ,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H30N2O2/c1-24-20-10-9-17(15-5-3-2-4-6-15)13-19(2 0)22-18(21(24)14-26)11-12-25(22)23(27)16-7-8-16/h5,9-10,13,16,18,21-22,26H,2-4 ,6-8,11-12,14H2,1H3/t18-,21+,22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PQGCCZKYATWNIV-BVYCBKJFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 366230728, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H30N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3664965, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN1C(C2CCN(C2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5CC5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5CC5) CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 438, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 366230728, 10, -6 } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }