PC-Compounds ::= { { id { id cid 68867 }, 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 }, element { o, 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, 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 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 23, 28, 7, 7, 10, 12, 13, 11, 21, 48, 25, 27, 55, 56, 10, 16, 17, 30, 31, 32, 14, 15, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 46, 47, 20, 49, 50, 22, 23, 24, 26, 25, 51, 27, 27, 52, 29, 53, 54, 57, 58, 59 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 16, bottom 17, below 30, parity any, 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 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 66592, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -595, 10, -3 }, { -2095, 10, -3 }, { -3595, 10, -3 }, { -5095, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { -4095, 10, -3 }, { -5095, 10, -3 }, { 3905, 10, -3 }, { 3405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 3405, 10, -3 }, { 4905, 10, -3 }, { 3905, 10, -3 }, { 5405, 10, -3 }, { 4905, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { -2595, 10, -3 }, { -2095, 10, -3 }, { 4215, 10, -3 }, { 39876, 10, -4 }, { 32973, 10, -4 }, { 95, 10, -3 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 17973, 10, -4 }, { 24876, 10, -4 }, { 10127, 10, -4 }, { 3224, 10, -4 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 293, 10, -2 }, { 293, 10, -2 }, { 54876, 10, -4 }, { 47973, 10, -4 }, { 33224, 10, -4 }, { 40127, 10, -4 }, { -905, 10, -3 }, { 6025, 10, -3 }, { 5215, 10, -3 }, { -2285, 10, -3 }, { -3905, 10, -3 }, { -307, 10, -2 }, { -307, 10, -2 }, { -5405, 10, -3 }, { -5405, 10, -3 }, { -15581, 10, -4 }, { -1785, 10, -3 }, { -26319, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 22, 22, 23, 24, 25, 26 }, aid2 { 10, 23, 24, 26, 25, 27, 27 } } } } } }, 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 { 586, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C40 80000000000000010000001E00140000000D2CE1980632C683D044008902255253008208002422 002888810E7CCA0C663684F59B863968E6F69988E987BCD9219E08400042000800201080008400 100040000000000000'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 "4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)-4-piperidyl]-2-eth oxy-5-nitro-benzamide" }, { 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-amino-N-[1-(1-cyclohex-3-enylmethyl)-4-piperidinyl]-2-et hoxy-5-nitrobenzamide" }, { 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 "4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4- yl]-2-ethoxy-5-nitrobenzamide" }, { 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 "4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-e thoxy-5-nitrobenzamide" }, { 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 "4-azanyl-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2- ethoxy-5-nitro-benzamide" }, { 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 "4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)-4-piperidyl]-2-eth oxy-5-nitro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17( 20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14, 22H2,1H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZDLBNXXKDMLZMF-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 { 36, 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 "402.22670545" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 113, 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 "402.22670545" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }