PC-Compounds ::= { { id { id cid 56572869 }, 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 }, element { s, 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, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 4, 5, 16, 19, 24, 26, 17, 10, 10, 11, 12, 15, 13, 14, 17, 25, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 41, 18, 21, 23, 42, 43, 44, 22, 28, 29, 45, 25, 46, 24, 47, 48, 27, 49, 50, 51, 26, 27, 52, 53, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, single, double, 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, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 97942, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 2866, 10, -3 }, { 85991, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 71962, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -4, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 45, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { 0, 10, 0 }, { -25, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -5, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 }, { 362, 10, -2 }, { 331, 10, -2 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 88, 10, -2 }, { 2525, 10, -3 }, { 2525, 10, -3 }, { 169, 10, -2 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 21, 23, 25, 26 }, aid2 { 21, 23, 25, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 652, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38006000000000000000000000000000000000003C40 00000000000000010000001E04040000000D08C5D804B2C18310400A890225525370C20000240A 1028881D0864CA086032A09591942108608600A8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-isopentylsulfanyl-3-nitro-phenyl)-[4-(2-methylsulfonyle thyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(3-methylbutylthio)-3-nitrophenyl]-[4-(2-methylsulfonyl ethyl)-1-piperazinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(2-methylsulf onylethyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(2-methylsulf onylethyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-[4-(2-methylsul fonylethyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(isoamylthio)-3-nitro-phenyl]-[4-(2-mesylethyl)piperazi no]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H29N3O5S2/c1-15(2)6-12-28-18-5-4-16(14-17(18)2 2(24)25)19(23)21-9-7-20(8-10-21)11-13-29(3,26)27/h4-5,14-15H,6-13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MQACAFABGYNMQV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "443.15486338" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H29N3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCS(=O)(=O)C)[N+](=O) [O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCS(=O)(=O)C)[N+](=O) [O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 137, 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 "443.15486338" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }