PC-Compounds ::= { { id { id cid 1399659 }, 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 }, element { br, 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, 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 } }, bonds { aid1 { 1, 2, 2, 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, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 5, 6, 9, 28, 17, 20, 10, 11, 14, 12, 13, 15, 16, 47, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 16, 17, 18, 45, 46, 20, 19, 22, 23, 21, 24, 21, 25, 29, 48, 30, 49, 26, 50, 27, 51, 27, 52, 53, 32, 33, 31, 54, 31, 55, 56, 34, 57, 35, 58, 36, 59, 36, 60 }, order { single, double, double, 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, double, single, single, single, single, single, single, double, single, double, 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, 59, 60 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 44641, 10, -4 }, { 64641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 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 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 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 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 } }, y { { -575, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 12847, 10, -4 }, { -7847, 10, -4 }, { 7708, 10, -4 }, { -2708, 10, -4 }, { -275, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 2751, 10, -4 }, { 2751, 10, -4 }, { 21423, 10, -4 }, { 28326, 10, -4 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 28577, 10, -4 }, { 21674, 10, -4 }, { -44, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 19046, 10, -4 }, { -14046, 10, -4 }, { 10829, 10, -4 }, { -5829, 10, -4 }, { 556, 10, -2 }, { 556, 10, -2 }, { 637, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 21, 22, 23, 24, 25, 26, 28, 28, 29, 30, 32, 33, 34, 35 }, aid2 { 22, 23, 21, 24, 25, 29, 30, 26, 27, 27, 32, 33, 31, 31, 34, 35, 36, 36 } } } } } }, 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 { 956, 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 7 }, { 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 '00000371E07B38004010000000000000000000000000000000003C60 C1020000000000815000001E0450400001AC0CC1D8043001834000028802A4524070C200102400 040888198804E8086032809531942108608000888BD71989808E80010000001000000002000000 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]-4-brom o-benzenesulfonamide" }, { 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 "4-bromo-N-[1,4-dioxo-3-[4-(phenylmethyl)-1-piperazinyl]-2- naphthalenyl]benzenesulfonamide" }, { 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]-4-bromobenzenesulfonamide" }, { 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]-4- bromobenzenesulfonamide" }, { 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]-4-bromanyl-benzenesulfonamide" }, { 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]-4-bromo-b enzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H24BrN3O4S/c28-20-10-12-21(13-11-20)36(34,35)2 9-24-25(27(33)23-9-5-4-8-22(23)26(24)32)31-16-14-30(15-17-31)18-19-6-2-1-3-7-1 9/h1-13,29H,14-18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AAFMPHWHUFNPNC-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 { 45, 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 "565.06709" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H24BrN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "566.5" }, { 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=C(C=C5)Br" }, { 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=C(C=C5)Br" }, { 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 { 952, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "565.06709" } }, count { heavy-atom 36, 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 } } }