PC-Compounds ::= { { id { id cid 70679123 }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177 }, element { o, o, o, o, o, o, o, n, n, n, n, n, n, n, 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, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 32, 33, 34, 35, 36, 37, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 50, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 104, 105, 106, 107 }, aid2 { 28, 29, 30, 31, 172, 173, 174, 175, 176, 177, 28, 36, 44, 29, 37, 45, 30, 38, 46, 31, 39, 47, 48, 100, 49, 101, 50, 102, 51, 103, 108, 109, 110, 111, 28, 32, 40, 29, 33, 41, 30, 34, 42, 31, 35, 43, 32, 36, 48, 33, 37, 49, 34, 38, 50, 35, 39, 51, 112, 113, 114, 115, 116, 117, 118, 119, 52, 56, 53, 57, 54, 58, 55, 59, 60, 64, 61, 65, 62, 66, 63, 67, 72, 73, 74, 75, 68, 108, 69, 109, 70, 110, 71, 111, 76, 120, 77, 121, 78, 122, 79, 123, 80, 124, 81, 125, 82, 126, 83, 127, 84, 128, 85, 129, 86, 130, 87, 131, 88, 132, 89, 133, 90, 134, 91, 135, 96, 136, 97, 137, 98, 138, 99, 139, 88, 140, 89, 141, 90, 142, 91, 143, 92, 144, 93, 145, 94, 146, 95, 147, 92, 148, 93, 149, 94, 150, 95, 151, 152, 153, 154, 155, 156, 157, 158, 159, 104, 160, 105, 161, 106, 162, 107, 163, 104, 164, 105, 165, 106, 166, 107, 167, 168, 169, 170, 171 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, triple, triple, triple, triple, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, double, single, double, single, double, single, double, double, double, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, 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, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177 }, conformers { { x { { 114906, 10, -4 }, { 214927, 10, -4 }, { 114906, 10, -4 }, { 114906, 10, -4 }, { 36108, 10, -4 }, { 66847, 10, -4 }, { 5369, 10, -4 }, { 132227, 10, -4 }, { 232247, 10, -4 }, { 132227, 10, -4 }, { 132227, 10, -4 }, { 149547, 10, -4 }, { 249568, 10, -4 }, { 149547, 10, -4 }, { 149547, 10, -4 }, { 132227, 10, -4 }, { 232247, 10, -4 }, { 132227, 10, -4 }, { 132227, 10, -4 }, { 123566, 10, -4 }, { 223587, 10, -4 }, { 123566, 10, -4 }, { 123566, 10, -4 }, { 140887, 10, -4 }, { 240908, 10, -4 }, { 140887, 10, -4 }, { 140887, 10, -4 }, { 123566, 10, -4 }, { 223587, 10, -4 }, { 123566, 10, -4 }, { 123566, 10, -4 }, { 132227, 10, -4 }, { 232247, 10, -4 }, { 132227, 10, -4 }, { 132227, 10, -4 }, { 140887, 10, -4 }, { 240908, 10, -4 }, { 140887, 10, -4 }, { 140887, 10, -4 }, { 114906, 10, -4 }, { 214927, 10, -4 }, { 114906, 10, -4 }, { 114906, 10, -4 }, { 132227, 10, -4 }, { 232247, 10, -4 }, { 132227, 10, -4 }, { 132227, 10, -4 }, { 149547, 10, -4 }, { 249568, 10, -4 }, { 149547, 10, -4 }, { 149547, 10, -4 }, { 114906, 10, -4 }, { 214927, 10, -4 }, { 114906, 10, -4 }, { 114906, 10, -4 }, { 106246, 10, -4 }, { 206266, 10, -4 }, { 106246, 10, -4 }, { 106246, 10, -4 }, { 140887, 10, -4 }, { 240908, 10, -4 }, { 123566, 10, -4 }, { 123566, 10, -4 }, { 123566, 10, -4 }, { 223587, 10, -4 }, { 140887, 10, -4 }, { 140887, 10, -4 }, { 106246, 10, -4 }, { 206266, 10, -4 }, { 106246, 10, -4 }, { 106246, 10, -4 }, { 158207, 10, -4 }, { 258228, 10, -4 }, { 158207, 10, -4 }, { 158207, 10, -4 }, { 97586, 10, -4 }, { 197606, 10, -4 }, { 97586, 10, -4 }, { 97586, 10, -4 }, { 140887, 10, -4 }, { 240908, 10, -4 }, { 123566, 10, -4 }, { 123566, 10, -4 }, { 123566, 10, -4 }, { 223587, 10, -4 }, { 140887, 10, -4 }, { 140887, 10, -4 }, { 97586, 10, -4 }, { 197606, 10, -4 }, { 97586, 10, -4 }, { 97586, 10, -4 }, { 132227, 10, -4 }, { 232247, 10, -4 }, { 132227, 10, -4 }, { 132227, 10, -4 }, { 166868, 10, -4 }, { 266888, 10, -4 }, { 166868, 10, -4 }, { 166868, 10, -4 }, { 158207, 10, -4 }, { 258228, 10, -4 }, { 158207, 10, -4 }, { 158207, 10, -4 }, { 166868, 10, -4 }, { 266888, 10, -4 }, { 166868, 10, -4 }, { 166868, 10, -4 }, { 123566, 10, -4 }, { 223587, 10, -4 }, { 123566, 10, -4 }, { 123566, 10, -4 }, { 132227, 10, -4 }, { 232247, 10, -4 }, { 132227, 10, -4 }, { 132227, 10, -4 }, { 146256, 10, -4 }, { 246277, 10, -4 }, { 146256, 10, -4 }, { 146256, 10, -4 }, { 106246, 10, -4 }, { 206266, 10, -4 }, { 106246, 10, -4 }, { 106246, 10, -4 }, { 146256, 10, -4 }, { 246277, 10, -4 }, { 118197, 10, -4 }, { 118197, 10, -4 }, { 118197, 10, -4 }, { 218218, 10, -4 }, { 146256, 10, -4 }, { 146256, 10, -4 }, { 106246, 10, -4 }, { 206266, 10, -4 }, { 106246, 10, -4 }, { 106246, 10, -4 }, { 158207, 10, -4 }, { 258228, 10, -4 }, { 158207, 10, -4 }, { 158207, 10, -4 }, { 92216, 10, -4 }, { 192237, 10, -4 }, { 92216, 10, -4 }, { 92216, 10, -4 }, { 146256, 10, -4 }, { 246277, 10, -4 }, { 118197, 10, -4 }, { 118197, 10, -4 }, { 118197, 10, -4 }, { 218218, 10, -4 }, { 146256, 10, -4 }, { 146256, 10, -4 }, { 92216, 10, -4 }, { 192237, 10, -4 }, { 92216, 10, -4 }, { 92216, 10, -4 }, { 132227, 10, -4 }, { 232247, 10, -4 }, { 132227, 10, -4 }, { 132227, 10, -4 }, { 172237, 10, -4 }, { 272258, 10, -4 }, { 172237, 10, -4 }, { 172237, 10, -4 }, { 158207, 10, -4 }, { 258228, 10, -4 }, { 158207, 10, -4 }, { 158207, 10, -4 }, { 172237, 10, -4 }, { 272258, 10, -4 }, { 172237, 10, -4 }, { 172237, 10, -4 }, { 41477, 10, -4 }, { 30739, 10, -4 }, { 72216, 10, -4 }, { 61477, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 } }, y { { 362, 10, -2 }, { 1336, 10, -2 }, { 1336, 10, -2 }, { 231, 10, -1 }, { 1336, 10, -2 }, { 1336, 10, -2 }, { 1336, 10, -2 }, { 362, 10, -2 }, { 1336, 10, -2 }, { 1336, 10, -2 }, { 231, 10, -1 }, { 662, 10, -2 }, { 1636, 10, -2 }, { 1636, 10, -2 }, { 261, 10, -1 }, { 762, 10, -2 }, { 1736, 10, -2 }, { 1736, 10, -2 }, { 271, 10, -1 }, { 512, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 246, 10, -1 }, { 512, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 246, 10, -1 }, { 412, 10, -2 }, { 1386, 10, -2 }, { 1386, 10, -2 }, { 236, 10, -1 }, { 562, 10, -2 }, { 1536, 10, -2 }, { 1536, 10, -2 }, { 251, 10, -1 }, { 412, 10, -2 }, { 1386, 10, -2 }, { 1386, 10, -2 }, { 236, 10, -1 }, { 562, 10, -2 }, { 1536, 10, -2 }, { 1536, 10, -2 }, { 251, 10, -1 }, { 262, 10, -2 }, { 1236, 10, -2 }, { 1236, 10, -2 }, { 221, 10, -1 }, { 562, 10, -2 }, { 1536, 10, -2 }, { 1536, 10, -2 }, { 251, 10, -1 }, { 662, 10, -2 }, { 1636, 10, -2 }, { 1636, 10, -2 }, { 261, 10, -1 }, { 512, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 246, 10, -1 }, { 212, 10, -2 }, { 1186, 10, -2 }, { 1186, 10, -2 }, { 216, 10, -1 }, { 212, 10, -2 }, { 1186, 10, -2 }, { 1186, 10, -2 }, { 216, 10, -1 }, { 712, 10, -2 }, { 1686, 10, -2 }, { 1686, 10, -2 }, { 266, 10, -1 }, { 512, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 246, 10, -1 }, { 562, 10, -2 }, { 1536, 10, -2 }, { 1536, 10, -2 }, { 251, 10, -1 }, { 112, 10, -2 }, { 1086, 10, -2 }, { 1086, 10, -2 }, { 206, 10, -1 }, { 112, 10, -2 }, { 1086, 10, -2 }, { 1086, 10, -2 }, { 206, 10, -1 }, { 662, 10, -2 }, { 1636, 10, -2 }, { 1636, 10, -2 }, { 261, 10, -1 }, { 62, 10, -2 }, { 1036, 10, -2 }, { 1036, 10, -2 }, { 201, 10, -1 }, { 562, 10, -2 }, { 1536, 10, -2 }, { 1536, 10, -2 }, { 251, 10, -1 }, { 712, 10, -2 }, { 1686, 10, -2 }, { 1686, 10, -2 }, { 266, 10, -1 }, { 662, 10, -2 }, { 1636, 10, -2 }, { 1636, 10, -2 }, { 261, 10, -1 }, { 712, 10, -2 }, { 1686, 10, -2 }, { 1686, 10, -2 }, { 266, 10, -1 }, { 624, 10, -2 }, { 1598, 10, -2 }, { 1598, 10, -2 }, { 2572, 10, -2 }, { 381, 10, -2 }, { 1355, 10, -2 }, { 1355, 10, -2 }, { 2329, 10, -2 }, { 45, 10, -1 }, { 1424, 10, -2 }, { 1424, 10, -2 }, { 2398, 10, -2 }, { 243, 10, -2 }, { 1217, 10, -2 }, { 1217, 10, -2 }, { 2191, 10, -2 }, { 243, 10, -2 }, { 1217, 10, -2 }, { 1217, 10, -2 }, { 2191, 10, -2 }, { 774, 10, -2 }, { 1748, 10, -2 }, { 1748, 10, -2 }, { 2722, 10, -2 }, { 45, 10, -1 }, { 1424, 10, -2 }, { 1424, 10, -2 }, { 2398, 10, -2 }, { 531, 10, -2 }, { 1505, 10, -2 }, { 1505, 10, -2 }, { 2479, 10, -2 }, { 81, 10, -2 }, { 1055, 10, -2 }, { 1055, 10, -2 }, { 2029, 10, -2 }, { 81, 10, -2 }, { 1055, 10, -2 }, { 1055, 10, -2 }, { 2029, 10, -2 }, { 693, 10, -2 }, { 1667, 10, -2 }, { 1667, 10, -2 }, { 2641, 10, -2 }, { 0, 10, 0 }, { 974, 10, -2 }, { 974, 10, -2 }, { 1948, 10, -2 }, { 531, 10, -2 }, { 1505, 10, -2 }, { 1505, 10, -2 }, { 2479, 10, -2 }, { 774, 10, -2 }, { 1748, 10, -2 }, { 1748, 10, -2 }, { 2722, 10, -2 }, { 693, 10, -2 }, { 1667, 10, -2 }, { 1667, 10, -2 }, { 2641, 10, -2 }, { 1367, 10, -2 }, { 1367, 10, -2 }, { 1367, 10, -2 }, { 1367, 10, -2 }, { 1367, 10, -2 }, { 1367, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 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, 82, 83, 84, 85, 86, 87, 96, 97, 98, 99, 100, 101, 102, 103 }, aid2 { 28, 36, 29, 37, 30, 38, 31, 39, 48, 100, 49, 101, 50, 102, 51, 103, 28, 32, 29, 33, 30, 34, 31, 35, 32, 36, 33, 37, 34, 38, 35, 39, 52, 56, 53, 57, 54, 58, 55, 59, 60, 64, 61, 65, 62, 66, 63, 67, 72, 73, 74, 75, 68, 69, 70, 71, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 96, 97, 98, 99, 88, 89, 90, 91, 92, 93, 94, 95, 92, 93, 94, 95, 104, 105, 106, 107, 104, 105, 106, 107 } } } } } }, 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 { 664, 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 15 }, { 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 3 }, { 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 12 }, { 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 '00000371F07FF8000000000000000000000000000000000000003C78 F1E3000000000001FE00001E00000800000C08C19E043CC093081000B80735775400A280203102 2008D8213864D808A0F2C09591842008608600C8C98F1888808E80000000001000000000000000 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 "2-[2-oxo-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile;tri hydrate" }, { 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 "2-[2-oxo-1-phenyl-5-(2-pyridinyl)-3-pyridinyl]benzonitrile ;trihydrate" }, { 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 "2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile; trihydrate" }, { 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 "2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile; trihydrate" }, { 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 "2-(2-oxidanylidene-1-phenyl-5-pyridin-2-yl-pyridin-3-yl)be nzenecarbonitrile;trihydrate" }, { 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 "2-[2-keto-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile;tr ihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14- 18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PDWMJDKMSASBNE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1450.51774249" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C92H66N12O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1451.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1= CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2= O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC= CC=N4.O.O.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1= CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2= O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC= CC=N4.O.O.O" }, { 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 { 231, 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 "1450.51774249" } }, count { heavy-atom 111, 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 7, tautomers -1 } } }