PC-Compounds ::= { { id { id cid 20638225 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { s, o, o, o, o, n, 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, 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, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 2, 3, 6, 23, 19, 30, 12, 16, 19, 17, 18, 54, 22, 30, 62, 35, 37, 69, 34, 77, 78, 12, 13, 14, 15, 44, 45, 16, 20, 17, 46, 47, 18, 48, 49, 21, 50, 51, 52, 53, 22, 24, 55, 25, 56, 26, 57, 27, 28, 25, 58, 59, 29, 60, 61, 31, 63, 32, 64, 33, 35, 34, 36, 65, 36, 66, 37, 40, 38, 39, 67, 68, 41, 70, 71, 72, 73, 74, 75, 42, 76, 43, 79, 43, 80, 81 }, order { double, double, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 12, bottom 16, below 19, parity any, type tetrahedral }, tetrahedral { center 22, above 8, top 19, bottom 26, below 57, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 72382, 10, -4 }, { 72034, 10, -4 }, { 72732, 10, -4 }, { 68816, 10, -4 }, { 75657, 10, -4 }, { 62389, 10, -4 }, { 57389, 10, -4 }, { 59381, 10, -4 }, { 26021, 10, -4 }, { 76069, 10, -4 }, { 57389, 10, -4 }, { 65479, 10, -4 }, { 49298, 10, -4 }, { 48728, 10, -4 }, { 66049, 10, -4 }, { 52389, 10, -4 }, { 48728, 10, -4 }, { 66049, 10, -4 }, { 62389, 10, -4 }, { 39144, 10, -4 }, { 45539, 10, -4 }, { 55961, 10, -4 }, { 82376, 10, -4 }, { 32115, 10, -4 }, { 35334, 10, -4 }, { 46113, 10, -4 }, { 87676, 10, -4 }, { 87071, 10, -4 }, { 39685, 10, -4 }, { 69229, 10, -4 }, { 9767, 10, -3 }, { 97065, 10, -4 }, { 42098, 10, -4 }, { 72649, 10, -4 }, { 29769, 10, -4 }, { 102364, 10, -4 }, { 33608, 10, -4 }, { 82046, 10, -4 }, { 63252, 10, -4 }, { 50919, 10, -4 }, { 3394, 10, -3 }, { 51251, 10, -4 }, { 42761, 10, -4 }, { 68579, 10, -4 }, { 71143, 10, -4 }, { 46608, 10, -4 }, { 42622, 10, -4 }, { 72155, 10, -4 }, { 68169, 10, -4 }, { 42622, 10, -4 }, { 46608, 10, -4 }, { 68169, 10, -4 }, { 72155, 10, -4 }, { 57389, 10, -4 }, { 37297, 10, -4 }, { 47523, 10, -4 }, { 62066, 10, -4 }, { 26056, 10, -4 }, { 31203, 10, -4 }, { 40744, 10, -4 }, { 48233, 10, -4 }, { 55396, 10, -4 }, { 84765, 10, -4 }, { 83786, 10, -4 }, { 100955, 10, -4 }, { 99976, 10, -4 }, { 26492, 10, -4 }, { 10856, 10, -3 }, { 2, 10, 0 }, { 79926, 10, -4 }, { 87872, 10, -4 }, { 84167, 10, -4 }, { 65373, 10, -4 }, { 57426, 10, -4 }, { 61132, 10, -4 }, { 56183, 10, -4 }, { 82175, 10, -4 }, { 72084, 10, -4 }, { 28676, 10, -4 }, { 5672, 10, -3 }, { 42967, 10, -4 } }, y { { -6163, 10, -4 }, { -16157, 10, -4 }, { 3831, 10, -4 }, { 11846, 10, -4 }, { 15319, 10, -4 }, { -5814, 10, -4 }, { -41203, 10, -4 }, { 21243, 10, -4 }, { 26275, 10, -4 }, { 41774, 10, -4 }, { -21203, 10, -4 }, { -15325, 10, -4 }, { -15325, 10, -4 }, { -26203, 10, -4 }, { -26203, 10, -4 }, { -5814, 10, -4 }, { -36203, 10, -4 }, { -36203, 10, -4 }, { 4186, 10, -4 }, { -17647, 10, -4 }, { 2033, 10, -4 }, { 11846, 10, -4 }, { -6512, 10, -4 }, { -996, 10, -3 }, { -54, 10, -4 }, { 10111, 10, -4 }, { 1968, 10, -4 }, { -15342, 10, -4 }, { 1777, 10, -3 }, { 2298, 10, -3 }, { 1619, 10, -4 }, { -15691, 10, -4 }, { 27414, 10, -4 }, { 32377, 10, -4 }, { 17068, 10, -4 }, { -721, 10, -3 }, { 32698, 10, -4 }, { 28956, 10, -4 }, { 35797, 10, -4 }, { 32124, 10, -4 }, { 42693, 10, -4 }, { 42118, 10, -4 }, { 47403, 10, -4 }, { -20694, 10, -4 }, { -12803, 10, -4 }, { -20377, 10, -4 }, { -27279, 10, -4 }, { -27279, 10, -4 }, { -20377, 10, -4 }, { -35126, 10, -4 }, { -42029, 10, -4 }, { -42029, 10, -4 }, { -35126, 10, -4 }, { -47403, 10, -4 }, { -23566, 10, -4 }, { 7907, 10, -4 }, { 12923, 10, -4 }, { -11273, 10, -4 }, { 457, 10, -3 }, { 7011, 10, -4 }, { 4285, 10, -4 }, { 25993, 10, -4 }, { 7443, 10, -4 }, { -206, 10, -2 }, { 6877, 10, -4 }, { -21165, 10, -4 }, { 11805, 10, -4 }, { -7427, 10, -4 }, { 27755, 10, -4 }, { 2313, 10, -3 }, { 26836, 10, -4 }, { 34782, 10, -4 }, { 41623, 10, -4 }, { 37917, 10, -4 }, { 29971, 10, -4 }, { 28847, 10, -4 }, { 4285, 10, -3 }, { 46523, 10, -4 }, { 45969, 10, -4 }, { 45038, 10, -4 }, { 53599, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 9, 9, 13, 13, 16, 20, 21, 22, 23, 23, 24, 27, 28, 29, 29, 31, 32, 33, 33, 37, 40, 41, 42 }, aid2 { 19, 35, 37, 16, 20, 21, 24, 25, 8, 27, 28, 25, 31, 32, 33, 35, 36, 36, 37, 40, 41, 42, 43, 43 } } } } } }, charge 1, 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 { 114, 10, 1 } }, { 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 6 }, { 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 4 }, { 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 '00000371F07FB800400000000000000000000000000162C000003C60 C100000000005801F400001E04104000000EA8C1DE043EC1F3C99002A80335775470C280303102 2008D9B9B864980860F2C091B1942008609600C8C8071889C08F80000000000200000000000000 040000000000000000'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 "2-amino-N-[(1R)-2-[1-(benzenesulfonyl)spiro[indolin-1-ium- 3,4 '-piperidine]-1-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide" }, { 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 "2-amino-N-[(2R)-1-[1-(benzenesulfonyl)-1-spiro[2H-indol-1- ium-3,4'-piperidine]yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide" }, { 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 "2-amino-N-[(2R)-1-[1-(benzenesulfonyl)spiro[ 2H-indol-1-ium-3,4'-piperidine]-1-yl]-3-(1H-indol-3-yl)-1-o xopropan-2-yl]-2-methylpropanamide" }, { 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 "2-amino-N-[(2R)-1-[1-(benzenesulfonyl)spiro[2H-indol-1-ium -3,4'-piperidine]-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide" }, { 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 "2-azanyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[1-(p henylsulfonyl)spiro[2H-indol-1-ium-3,4 '-piperidine]-1-yl]propan-2-yl]-2-methyl-propanamide" }, { 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 "2-amino-N-[(1R)-2-(1-besylspiro[indolin-1-ium-3,4 '-piperidine]-1-yl)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-methyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H37N5O4S/c1-32(2,34)31(40)37-28(20-23-21-36-27 -14-8-6-12-25(23)27)30(39)38(43(41,42)24-10-4-3-5-11-24)22-33(16-18-35-19-17-3 3)26-13-7-9-15-29(26)38/h3-15,21,28,35-36H,16-20,22,34H2,1-2H3/p+1/t28-,38?/m1 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OVHQYCKSCVLJCG-GOGSRFGOSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "600.26445088" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H38N5O4S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "600.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)[N+]3(CC4(CCNCC4)C5= CC=CC=C53)S(=O)(=O)C6=CC=CC=C6)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)[N+]3(CC4(CCNCC4 )C5=CC=CC=C53)S(=O)(=O)C6=CC=CC=C6)N" }, { 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 { 143, 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 "600.26445088" } }, count { heavy-atom 43, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }