PC-Compounds ::= { { id { id cid 60193936 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { s, o, o, o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 2, 3, 7, 22, 20, 54, 26, 37, 29, 38, 11, 12, 13, 15, 18, 16, 19, 46, 11, 12, 13, 14, 39, 40, 41, 42, 43, 44, 16, 17, 16, 20, 45, 19, 21, 24, 47, 48, 23, 49, 50, 25, 51, 27, 28, 26, 52, 29, 30, 26, 53, 31, 55, 32, 56, 33, 34, 57, 35, 58, 35, 59, 36, 60, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { double, 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, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 20, below 45, parity clockwise, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 74355, 10, -4 }, { 84355, 10, -4 }, { 64355, 10, -4 }, { 83015, 10, -4 }, { 2584, 10, -3 }, { 91675, 10, -4 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 56232, 10, -4 }, { 74355, 10, -4 }, { 67284, 10, -4 }, { 81426, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 74355, 10, -4 }, { 65695, 10, -4 }, { 56232, 10, -4 }, { 91675, 10, -4 }, { 50396, 10, -4 }, { 74355, 10, -4 }, { 52159, 10, -4 }, { 74355, 10, -4 }, { 40082, 10, -4 }, { 100336, 10, -4 }, { 41869, 10, -4 }, { 3579, 10, -3 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 100336, 10, -4 }, { 108996, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 108996, 10, -4 }, { 117656, 10, -4 }, { 74355, 10, -4 }, { 117656, 10, -4 }, { 2, 10, 0 }, { 91675, 10, -4 }, { 629, 10, -2 }, { 629, 10, -2 }, { 8581, 10, -3 }, { 8581, 10, -3 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 79724, 10, -4 }, { 54306, 10, -4 }, { 95661, 10, -4 }, { 8769, 10, -3 }, { 72234, 10, -4 }, { 68249, 10, -4 }, { 55857, 10, -4 }, { 36501, 10, -4 }, { 39364, 10, -4 }, { 83015, 10, -4 }, { 88384, 10, -4 }, { 60325, 10, -4 }, { 108996, 10, -4 }, { 88384, 10, -4 }, { 60325, 10, -4 }, { 108996, 10, -4 }, { 123026, 10, -4 }, { 74355, 10, -4 }, { 123026, 10, -4 }, { 25033, 10, -4 }, { 16379, 10, -4 }, { 14967, 10, -4 }, { 85475, 10, -4 }, { 91675, 10, -4 }, { 97875, 10, -4 } }, y { { -17671, 10, -4 }, { -17671, 10, -4 }, { -17671, 10, -4 }, { 41471, 10, -4 }, { 5135, 10, -4 }, { 6471, 10, -4 }, { -7671, 10, -4 }, { 21471, 10, -4 }, { 24518, 10, -4 }, { 6471, 10, -4 }, { -6, 10, -2 }, { -6, 10, -2 }, { 11471, 10, -4 }, { 11471, 10, -4 }, { 26471, 10, -4 }, { 21471, 10, -4 }, { 8424, 10, -4 }, { 26471, 10, -4 }, { 16471, 10, -4 }, { 36471, 10, -4 }, { -1096, 10, -4 }, { -27671, 10, -4 }, { 15556, 10, -4 }, { 21471, 10, -4 }, { -2249, 10, -4 }, { 6134, 10, -4 }, { -32671, 10, -4 }, { -32671, 10, -4 }, { 11471, 10, -4 }, { 26471, 10, -4 }, { -42671, 10, -4 }, { -42671, 10, -4 }, { 6471, 10, -4 }, { 21471, 10, -4 }, { -47671, 10, -4 }, { 11471, 10, -4 }, { 13253, 10, -4 }, { -3529, 10, -4 }, { 3784, 10, -4 }, { -4984, 10, -4 }, { -4984, 10, -4 }, { 3784, 10, -4 }, { 5645, 10, -4 }, { 12548, 10, -4 }, { 29571, 10, -4 }, { 30412, 10, -4 }, { 31221, 10, -4 }, { 31221, 10, -4 }, { 42297, 10, -4 }, { 35394, 10, -4 }, { -6073, 10, -4 }, { 20617, 10, -4 }, { -792, 10, -3 }, { 47671, 10, -4 }, { -29571, 10, -4 }, { -29571, 10, -4 }, { 32671, 10, -4 }, { -45771, 10, -4 }, { -45771, 10, -4 }, { 271, 10, -4 }, { 24571, 10, -4 }, { -53871, 10, -4 }, { 8371, 10, -4 }, { 16874, 10, -4 }, { 18286, 10, -4 }, { 9632, 10, -4 }, { -3529, 10, -4 }, { -9729, 10, -4 }, { -3529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 14, 14, 15, 17, 17, 19, 21, 22, 22, 23, 24, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 16, 19, 16, 17, 20, 19, 21, 23, 25, 27, 28, 26, 29, 30, 26, 31, 32, 33, 34, 35, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 916, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38004000000000000000000000005801600000003C60 C100000000005801F400001E04104800000E2CE1DE0632C7F3C99602A00324624470C288302122 200899383E6C980E76E2C4F19B94702866D019D8E80790D0F30FA0000002000A00004000000400 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-1 '-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H- pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-1 '-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1-spiro[3,9-dihydro- 1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-1'-(benzenesulfonyl)-7-methoxy-2-[(2-met hoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-az etidine]-1-yl]methanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-1 '-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H- pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1 '-(phenylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3 '-azetidine]-1-yl]methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-1 '-besyl-7-methoxy-2-o-anisyl-spiro[3,9-dihydro-1H-beta-carboline-4,3 '-azetidine]-1-yl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H31N3O5S/c1-36-21-12-13-23-24(14-21)30-28-25(1 6-33)31(15-20-8-6-7-11-26(20)37-2)17-29(27(23)28)18-32(19-29)38(34,35)22-9-4-3 -5-10-22/h3-14,25,30,33H,15-19H2,1-2H3/t25-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JVSIWPBYEWNBFM-RUZDIDTESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "533.19844227" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "533.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)S(=O)(=O)C5=CC=CC=C5 )CC6=CC=CC=C6OC)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)S(=O)(=O)C5=CC=C C=C5)CC6=CC=CC=C6OC)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "533.19844227" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }