PC-Compounds ::= { { id { id cid 24979335 }, 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 }, element { s, o, 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, 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 5, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 9, 21, 17, 11, 11, 12, 13, 16, 14, 15, 17, 18, 44, 27, 30, 31, 28, 14, 36, 37, 15, 38, 39, 32, 33, 34, 35, 19, 20, 18, 40, 41, 22, 42, 23, 43, 25, 26, 24, 45, 24, 46, 47, 28, 48, 29, 49, 28, 29, 50, 51, 52, 53, 54, 55, 56 }, order { double, double, 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, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 40611, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 } }, y { { -75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -475, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { -175, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { 4225, 10, -3 }, { 4225, 10, -3 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 263, 10, -2 }, { 506, 10, -2 }, { 56, 10, -2 }, { 344, 10, -2 }, { 587, 10, -2 }, { 506, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -356, 10, -2 }, { -57869, 10, -4 }, { -556, 10, -2 }, { -47131, 10, -4 }, { -47131, 10, -4 }, { -556, 10, -2 }, { -57869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 19, 20, 21, 21, 22, 23, 25, 26, 27, 27 }, aid2 { 19, 20, 22, 23, 25, 26, 24, 24, 28, 29, 28, 29 } } } } } }, 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 { 721, 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 8 }, { 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 1 }, { 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 6 }, { 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 '00000371E07BB8004000000000000000000000000000000000003C60 80000000000000014000001E04144000000808C1D00432C183504002890025525370C200102102 0028889888748A086022C0919194200C608680C8C8071000000000040000200000200008000040 000040000000000000'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-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1- yl)ethyl]benzenesulfonamide" }, { 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-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenyl-1-piperazin yl)ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiper azin-1-yl)ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1- yl)ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(dimethylamino)-3-nitro-N-[2-oxidanylidene-2-(4-phenylpi perazin-1-yl)ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(dimethylamino)-N-[2-keto-2-(4-phenylpiperazino)ethyl]-3 -nitro-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H25N5O5S/c1-22(2)18-9-8-17(14-19(18)25(27)28)3 1(29,30)21-15-20(26)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14,21H,10-13,15H 2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JBUZLDYSYQBABM-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.15764009" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H25N5O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=C(C=C(C=C1)S(=O)(=O)NCC(=O)N2CCN(CC2)C3=CC=CC=C3)[ 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 "CN(C)C1=C(C=C(C=C1)S(=O)(=O)NCC(=O)N2CCN(CC2)C3=CC=CC=C3)[ 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 { 127, 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 "447.15764009" } }, count { heavy-atom 31, 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 } } }