PC-Compounds ::= { { id { id cid 3796606 }, 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 }, element { s, s, 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, 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, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 5, 6, 9, 30, 30, 34, 17, 20, 10, 11, 14, 12, 13, 15, 16, 45, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 17, 18, 43, 44, 20, 19, 22, 23, 21, 24, 21, 25, 28, 46, 29, 47, 26, 48, 27, 49, 27, 50, 51, 31, 52, 31, 53, 32, 54, 33, 55, 34, 56, 57 }, order { double, double, single, single, single, single, double, double, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 62731, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 44641, 10, -4 }, { 64641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 46551, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 49272, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 40654, 10, -4 }, { 45997, 10, -4 }, { 63285, 10, -4 } }, y { { -24806, 10, -4 }, { -40684, 10, -4 }, { 15194, 10, -4 }, { -24806, 10, -4 }, { -24806, 10, -4 }, { -24806, 10, -4 }, { 5194, 10, -4 }, { 15194, 10, -4 }, { -14806, 10, -4 }, { 15194, 10, -4 }, { 194, 10, -4 }, { 20194, 10, -4 }, { 5194, 10, -4 }, { 194, 10, -4 }, { 20194, 10, -4 }, { -9806, 10, -4 }, { 5194, 10, -4 }, { 30194, 10, -4 }, { 194, 10, -4 }, { -14806, 10, -4 }, { -9806, 10, -4 }, { 35194, 10, -4 }, { 35194, 10, -4 }, { 5541, 10, -4 }, { -15152, 10, -4 }, { 402, 10, -4 }, { -10014, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { -34806, 10, -4 }, { 50194, 10, -4 }, { -40684, 10, -4 }, { -50194, 10, -4 }, { -50194, 10, -4 }, { 14118, 10, -4 }, { 2102, 10, -3 }, { -4555, 10, -4 }, { -4555, 10, -4 }, { 24944, 10, -4 }, { 24944, 10, -4 }, { 6271, 10, -4 }, { -632, 10, -4 }, { 21271, 10, -4 }, { 14368, 10, -4 }, { -11706, 10, -4 }, { 32094, 10, -4 }, { 32094, 10, -4 }, { 1174, 10, -3 }, { -21352, 10, -4 }, { 3523, 10, -4 }, { -13135, 10, -4 }, { 48294, 10, -4 }, { 48294, 10, -4 }, { 56394, 10, -4 }, { -38768, 10, -4 }, { -5521, 10, -3 }, { -5521, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 18, 18, 19, 19, 21, 22, 23, 24, 25, 26, 28, 29, 30, 32, 33 }, aid2 { 30, 34, 22, 23, 21, 24, 25, 28, 29, 26, 27, 27, 31, 31, 32, 33, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 915, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B38006000000000000000000000000001200000003C60 8100000000000081D000001E04104000000C0CC5D804B0018340000A8C02A4524070C301902408 104888198804C8086032A09531942108608000A889C71989808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]thiophe ne-2-sulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,4-dioxo-3-[4-(phenylmethyl)-1-piperazinyl]-2-naphthal enyl]-2-thiophenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2 -yl]thiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thi ophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,4-bis(oxidanylidene)-3-[4-(phenylmethyl)piperazin-1-y l]naphthalen-2-yl]thiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(4-benzylpiperazino)-1,4-diketo-2-naphthyl]thiophene- 2-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H23N3O4S2/c29-24-19-9-4-5-10-20(19)25(30)23(22 (24)26-34(31,32)21-11-6-16-33-21)28-14-12-27(13-15-28)17-18-7-2-1-3-8-18/h1-11 ,16,26H,12-15,17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FLKGIIDULITLQM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "493.11299857" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "493.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O) C5=CC=CS5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O) C5=CC=CS5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "493.11299857" } }, count { heavy-atom 34, 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 } } }