PC-Compound ::= { id { id cid 60193607 }, 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 }, element { br, s, o, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 3, 6, 15, 19, 65, 26, 10, 12, 23, 24, 26, 16, 18, 27, 28, 31, 11, 14, 35, 13, 16, 13, 36, 37, 17, 19, 38, 39, 20, 21, 22, 25, 18, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 28, 52, 53, 27, 54, 55, 29, 30, 56, 57, 58, 59, 32, 60, 33, 61, 62, 63, 64, 34, 34, 66, 67 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 15, bottom 6, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 14, bottom 11, below 35, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 63301, 10, -4 }, { 79939, 10, -4 }, { 84939, 10, -4 }, { 80102, 10, -4 }, { 2, 10, 0 }, { 69939, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 84939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 89939, 10, -4 }, { 936, 10, -2 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 70228, 10, -4 }, { 61593, 10, -4 }, { 69477, 10, -4 }, { 67004, 10, -4 }, { 61072, 10, -4 }, { 45981, 10, -4 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 8457, 10, -3 }, { 93039, 10, -4 }, { 95309, 10, -4 }, { 967, 10, -2 }, { 98969, 10, -4 }, { 905, 10, -2 }, { 73179, 10, -4 }, { 7091, 10, -3 }, { 79379, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 86168, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 } }, y { { 45, 10, -1 }, { 5, 10, -1 }, { 1366, 10, -3 }, { 3412, 10, -3 }, { 0, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { 13047, 10, -4 }, { 1, 10, 0 }, { -3047, 10, -4 }, { 0, 10, 0 }, { 22553, 10, -4 }, { -366, 10, -3 }, { 15, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 24615, 10, -4 }, { -1232, 10, -3 }, { 134, 10, -3 }, { -866, 10, -3 }, { -2, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -45, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { 14009, 10, -4 }, { -8716, 10, -4 }, { -614, 10, -3 }, { 28749, 10, -4 }, { 23426, 10, -4 }, { -112, 10, -2 }, { 18418, 10, -4 }, { 23741, 10, -4 }, { -1542, 10, -3 }, { -1769, 10, -3 }, { -9221, 10, -4 }, { -403, 10, -3 }, { 444, 10, -3 }, { 6709, 10, -4 }, { -3291, 10, -4 }, { -1176, 10, -3 }, { -1403, 10, -3 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { 269, 10, -2 }, { 269, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { 35398, 10, -4 }, { 431, 10, -2 }, { 512, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 8, 8, 10, 11, 11, 13, 17, 25, 25, 29, 30, 32, 33 }, aid2 { 6, 16, 18, 14, 13, 16, 17, 18, 29, 30, 32, 33, 34, 34 } } } } } }, 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 { 742, 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 7 }, { 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 6 }, { 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 '00000371F07BB0004010000000000000000000000001600000003C5880 00000000005801C000001E0440480001AC28E1DE06328093081202A80325725440C28020270224 089821B864F80870F2C0D5B1946108668600C8CB9798D9F38E8000001000000000000000200000 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 "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydr oxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)metha none" }, { 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 "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydr oxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)metha none" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydr oxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)metha none" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydr oxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)metha none" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydr oxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazino)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/C25H33BrN4O3S/c1-25(2,3)34(33)30-16-18-15-20(24(32) 29-11-9-28(4)10-12-29)27-23(22(18)21(30)8-13-31)17-6-5-7-19(26)14-17/h5-7,14-1 5,21,31H,8-13,16H2,1-4H3/t21-,34-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "LJRCCVDJIPBGAB-TXRXYBTHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 25, 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 { 548145674, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H33BrN4O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54952352, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)N4CC N(CC4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br)C (=O)N4CCN(CC4)C" }, { 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 { 962, 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 { 548145674, 10, -6 } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }