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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,227 @@ | ||
| ,smiles,s1_calc,t1_calc,s1_expt,t1_expt,ref | ||
| 0,c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1,2.1866,0.9497,2.3,0.86,10.1038/nchem.694 | ||
| 1,O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O,2.6938,1.424,2.34,1.19,10.1021/acs.jpcc.8b05309 | ||
| 2,c1ccccc1,5.6744,4.3054,4.757,3.659,10.1201/9781420015195 | ||
| 3,Oc1ccccc1,5.3785,4.2062,4.384,3.545,10.1201/9781420015195 | ||
| 4,Nc1ccccc1,5.0457,4.0289,4.125,3.078,10.1201/9781420015195 | ||
| 5,c1ccc2ccccc2c1,4.63,3.0896,3.99,2.622,10.1201/9781420015195 | ||
| 6,c1ccc(-c2ccccc2)cc1,5.1749,3.7513,4.332,2.84,10.1201/9781420015195 | ||
| 7,O=C1c2ccccc2-c2ccccc21,3.1603,2.646,2.757,2.187,10.1201/9781420015195 | ||
| 8,O=C(c1ccccc1)c1ccccc1,3.6636,3.1034,3.275,2.975,10.1201/9781420015195 | ||
| 9,N#Cc1cccc2ccccc12,4.3369,2.8446,3.866,2.487,10.1201/9781420015195 | ||
| 10,c1ccc2cc3cc4ccccc4cc3cc2c1,2.7378,1.4214,2.633,1.275,10.1201/9781420015195 | ||
| 11,c1cc2c3c(cccc3c1)CC2,4.5566,3.0411,3.876,2.591,10.1201/9781420015195 | ||
| 12,CC(=O)c1ccccc1,3.8066,3.3037,3.42,3.213,10.1201/9781420015195 | ||
| 13,CC(=O)c1ccccc1N,3.9487,2.8443,3.151,2.446,10.1201/9781420015195 | ||
| 14,COc1ccc(C(C)=O)cc1,3.8984,3.3996,3.524,3.109,10.1201/9781420015195 | ||
| 15,C(#Cc1ccccc1)c1ccccc1,4.4044,2.9906,4.104,2.715,10.1201/9781420015195 | ||
| 16,c1ccc2c(c1)Cc1ccccc1N2,4.2168,3.4239,3.69,3.016,10.1201/9781420015195 | ||
| 17,c1ccc2nc3ccccc3cc2c1,3.594,2.2174,3.265,1.948,10.1201/9781420015195 | ||
| 18,Nc1c2ccccc2nc2ccccc12,3.4664,2.1153,2.902,2.0,10.1201/9781420015195 | ||
| 19,CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1,3.0853,2.1044,2.425,2.135,10.1201/9781420015195 | ||
| 20,Cc1cc2cc3cc(C)c(N)cc3nc2cc1N,3.2974,2.1971,2.601,2.28,10.1201/9781420015195 | ||
| 21,O=c1c2ccccc2[nH]c2ccccc12,3.6513,2.9031,3.151,2.529,10.1201/9781420015195 | ||
| 22,Cn1c2ccccc2c(=O)c2ccccc21,3.6075,2.8756,3.13,2.56,10.1201/9781420015195 | ||
| 23,O=c1c2ccccc2n(-c2ccccc2)c2ccccc12,3.6443,2.8926,3.161,2.529,10.1201/9781420015195 | ||
| 24,O=c1ccc2ccc3occc3c2o1,4.0475,3.0266,3.42,2.736,10.1201/9781420015195 | ||
| 25,CN(C)c1ccccc1,4.8013,3.8869,3.887,3.285,10.1201/9781420015195 | ||
| 26,c1ccc(Nc2ccccc2)cc1,4.4796,3.4968,3.856,3.12,10.1201/9781420015195 | ||
| 27,c1ccc2cc3ccccc3cc2c1,3.5297,2.0978,3.296,1.845,10.1201/9781420015195 | ||
| 28,Nc1cccc2cc3ccccc3cc12,3.1203,1.96,2.684,1.907,10.1201/9781420015195 | ||
| 29,Nc1ccc2cc3ccccc3cc2c1,3.2592,2.0239,2.736,1.907,10.1201/9781420015195 | ||
| 30,Nc1c2ccccc2cc2ccccc12,3.1593,1.8535,2.664,1.907,10.1201/9781420015195 | ||
| 31,Brc1c2ccccc2c(Br)c2ccccc12,3.2871,1.9208,3.057,1.741,10.1201/9781420015195 | ||
| 32,Clc1c2ccccc2c(Cl)c2ccccc12,3.3086,1.9126,3.089,1.752,10.1201/9781420015195 | ||
| 33,c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1,3.3299,1.9943,3.151,1.772,10.1201/9781420015195 | ||
| 34,Cc1c2ccccc2cc2ccccc12,3.4469,2.0285,3.213,1.793,10.1201/9781420015195 | ||
| 35,c1c2c(cc3c1CCCC3)CCCC2,5.1741,4.0245,4.291,3.337,10.1201/9781420015195 | ||
| 36,O=C1c2ccccc2C(=O)c2ccccc21,2.9686,2.5555,2.943,2.705,10.1201/9781420015195 | ||
| 37,c1ccc2cccc-2cc1,2.5345,2.0483,1.762,1.689,10.1201/9781420015195 | ||
| 38,c1ccc2nc3ccc4ccccc4c3cc2c1,3.5953,2.4669,3.057,2.166,10.1201/9781420015195 | ||
| 39,c1ccc2nc3c(ccc4ccccc43)cc2c1,3.5534,2.4428,3.234,2.208,10.1201/9781420015195 | ||
| 40,O=c1c2ccccc2[nH]c2cc3ccccc3cc12,3.2052,2.3805,2.539,2.0,10.1201/9781420015195 | ||
| 41,O=Cc1ccccc1,3.7516,3.2351,3.348,3.12,10.1201/9781420015195 | ||
| 42,c1ccc2cc3c(ccc4ccccc43)cc2c1,3.5851,2.3475,3.223,2.042,10.1201/9781420015195 | ||
| 43,Clc1ccccc1,5.4496,4.167,4.56,3.545,10.1201/9781420015195 | ||
| 44,Clc1ccc(Cl)cc1,5.21,3.9879,4.394,3.472,10.1201/9781420015195 | ||
| 45,N#Cc1ccc(C#N)cc1,5.0096,3.4469,4.301,3.047,10.1201/9781420015195 | ||
| 46,COc1ccc(OC)cc1,4.9729,3.7579,4.115,3.254,10.1201/9781420015195 | ||
| 47,Fc1ccccc1,5.5903,4.2946,4.654,3.659,10.1201/9781420015195 | ||
| 48,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.6349,3.6407,4.115,3.182,10.1201/9781420015195 | ||
| 49,COc1ccccc1,5.3524,4.159,4.529,3.503,10.1201/9781420015195 | ||
| 50,COc1ccc(C)cc1,5.2263,4.0749,4.312,3.379,10.1201/9781420015195 | ||
| 51,O=[N+]([O-])c1ccccc1,3.8969,3.3914,3.856,2.519,10.1201/9781420015195 | ||
| 52,Cc1ccc(C)c(C)c1C,5.3218,4.0984,4.415,3.431,10.1201/9781420015195 | ||
| 53,Clc1cc(Cl)cc(Cl)c1,5.0879,3.9487,4.426,3.431,10.1201/9781420015195 | ||
| 54,Cc1cc(C)cc(C)c1,5.3666,4.1299,4.498,3.472,10.1201/9781420015195 | ||
| 55,O=C(C(=O)c1ccccc1)c1ccccc1,3.0993,2.6534,2.56,2.311,10.1201/9781420015195 | ||
| 56,c1ccc2[nH]cnc2c1,5.2517,3.858,4.384,3.296,10.1201/9781420015195 | ||
| 57,c1ccc2c(c1)ccc1c3ccccc3[nH]c21,3.9631,2.9625,3.534,2.653,10.1201/9781420015195 | ||
| 58,c1ccc2cc3c(cc2c1)[nH]c1ccccc13,3.602,2.5687,3.068,2.259,10.1201/9781420015195 | ||
| 59,c1cc2ccc3cccc4[nH]c(c1)c2c34,4.0304,2.8289,3.285,2.384,10.1201/9781420015195 | ||
| 60,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,3.5392,2.6933,3.399,2.363,10.1201/9781420015195 | ||
| 61,c1cc2c3c(c1)ccc1ccc4cccc-2c4c13,3.2622,2.7529,2.923,2.342,10.1201/9781420015195 | ||
| 62,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,3.3892,2.4655,3.099,2.187,10.1201/9781420015195 | ||
| 63,c1ccc2c(c1)Cc1c-2ccc2ccccc12,4.0245,2.8105,3.379,2.498,10.1201/9781420015195 | ||
| 64,c1ccc2c(c1)Cc1cc3ccccc3cc1-2,4.1349,2.8391,3.379,2.487,10.1201/9781420015195 | ||
| 65,c1ccc2c(c1)Cc1ccc3ccccc3c1-2,4.0647,2.7228,3.441,2.394,10.1201/9781420015195 | ||
| 66,N#Cc1ccc(N)cc1,4.8856,3.503,4.104,3.089,10.1201/9781420015195 | ||
| 67,CCN(CC)c1ccc(C#N)cc1,4.6044,3.3484,3.783,2.985,10.1201/9781420015195 | ||
| 68,CN(C)c1ccc(C#N)cc1,4.7006,3.3852,3.814,2.985,10.1201/9781420015195 | ||
| 69,COc1ccc(C#N)cc1,5.1158,3.6705,4.374,3.265,10.1201/9781420015195 | ||
| 70,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,3.4561,2.3035,3.047,2.011,10.1201/9781420015195 | ||
| 71,c1ccc2c(c1)ccc1ccc3ccccc3c12,3.7116,2.7937,3.348,2.456,10.1201/9781420015195 | ||
| 72,c1ccc2c(c1)c1ncccc1c1cccnc21,4.0831,3.3131,3.648,2.943,10.1201/9781420015195 | ||
| 73,c1ccc2c(c1)ccc1nc3ccccc3nc12,3.22,2.4279,3.057,2.166,10.1201/9781420015195 | ||
| 74,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,3.7589,3.0228,3.057,2.643,10.1201/9781420015195 | ||
| 75,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,3.7423,3.1326,3.399,3.037,10.1201/9781420015195 | ||
| 76,Cc1ccc(C(=O)c2ccc(C)cc2)cc1,3.6873,3.1186,3.358,2.985,10.1201/9781420015195 | ||
| 77,Cc1ccc(C(=O)c2ccccc2)cc1,3.678,3.1131,3.348,2.975,10.1201/9781420015195 | ||
| 78,O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1,3.6302,3.0557,3.327,2.633,10.1201/9781420015195 | ||
| 79,Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C,3.4297,2.7104,2.923,2.405,10.1201/9781420015195 | ||
| 80,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C,3.0671,2.1768,2.477,2.166,10.1201/9781420015195 | ||
| 81,S=c1ccoc2ccccc12,2.2521,1.9101,2.073,1.969,10.1201/9781420015195 | ||
| 82,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,3.411,2.0686,3.057,1.814,10.1201/9781420015195 | ||
| 83,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,3.7264,2.646,3.389,2.291,10.1201/9781420015195 | ||
| 84,c1ccc2c(c1)ccc1ncccc12,4.1087,3.1624,3.607,2.715,10.1201/9781420015195 | ||
| 85,c1ccc2cc3ncccc3cc2c1,3.5047,2.1384,3.182,1.866,10.1201/9781420015195 | ||
| 86,c1ccc2c(c1)ccc1cccnc12,4.0796,3.1436,3.586,2.695,10.1201/9781420015195 | ||
| 87,O=C1C=CC(=O)C=C1,2.4835,2.0056,2.715,2.322,10.1201/9781420015195 | ||
| 88,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,2.72,1.9774,2.757,2.135,10.1201/9781420015195 | ||
| 89,c1ccc2c(c1)ccc1nccnc12,3.7157,3.0728,3.41,2.633,10.1201/9781420015195 | ||
| 90,c1ccc2sccc2c1,4.8827,3.4956,4.084,2.985,10.1201/9781420015195 | ||
| 91,c1ccc2[nH]nnc2c1,4.9395,3.6737,4.156,3.057,10.1201/9781420015195 | ||
| 92,c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,3.6879,2.4995,3.306,2.208,10.1201/9781420015195 | ||
| 93,c1ccc(-c2nc3ccccc3o2)cc1,4.4823,3.1001,3.845,2.715,10.1201/9781420015195 | ||
| 94,c1ccc2c(c1)cc(-c1cc3ccccc3c3ccccc13)c1ccccc12,4.0134,3.0474,3.524,2.664,10.1201/9781420015195 | ||
| 95,CSc1ccc(-c2ccccc2)cc1,4.6232,3.441,3.907,2.643,10.1201/9781420015195 | ||
| 96,CS(=O)c1ccc(-c2ccccc2)cc1,4.5479,3.6322,4.249,2.995,10.1201/9781420015195 | ||
| 97,CS(=O)(=O)c1ccc(-c2ccccc2)cc1,5.0288,3.6705,4.166,2.778,10.1201/9781420015195 | ||
| 98,COc1ccc(C2=CCC(OC)C=C2)cc1,4.2864,2.7376,3.97,2.736,10.1201/9781420015195 | ||
| 99,c1ccc2c(c1)[nH]c1ccccc12,4.2974,3.5124,3.596,3.047,10.1201/9781420015195 | ||
| 100,Cn1c2ccccc2c2ccccc21,4.192,3.4698,3.617,3.026,10.1201/9781420015195 | ||
| 101,Clc1ccc2[nH]c3ccccc3c2c1,4.1767,3.405,3.472,2.943,10.1201/9781420015195 | ||
| 102,Oc1ccc2c(c1)[nH]c1ccccc12,4.3932,3.387,3.565,2.943,10.1201/9781420015195 | ||
| 103,CC(=O)n1c2ccccc2c2ccccc21,4.4913,3.4358,3.793,2.985,10.1201/9781420015195 | ||
| 104,c1ccc2c(c1)ccc1c3ccccc3ccc21,3.8676,2.8273,3.441,2.477,10.1201/9781420015195 | ||
| 105,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,3.2993,2.7127,2.892,2.363,10.1201/9781420015195 | ||
| 106,O=c1ccc2ccccc2o1,4.4131,3.0332,3.627,2.705,10.1201/9781420015195 | ||
| 107,COc1cc(OC)c2ccc(=O)oc2c1,4.31,2.9147,3.513,2.622,10.1201/9781420015195 | ||
| 108,C1=CCCC=C1,5.2567,2.9157,4.249,2.27,10.1201/9781420015195 | ||
| 109,c1cc2c(s1)-c1sccc1C2,4.2724,2.5076,3.98,2.228,10.1201/9781420015195 | ||
| 110,c1ccc2ncnc-2cc1,3.446,2.8157,2.747,2.363,10.1201/9781420015195 | ||
| 111,C1CC2CC1N=N2,3.8294,2.703,3.7,2.684,10.1201/9781420015195 | ||
| 112,C1CC2CCC1N=N2,3.3913,2.2677,3.296,2.301,10.1201/9781420015195 | ||
| 113,c1cc2ccnc3c4cccc5ccnc(c(c1)c23)c54,3.1605,1.7911,2.798,1.503,10.1201/9781420015195 | ||
| 114,c1ccc2c(c1)ccc1nc3c(ccc4ccccc43)cc12,3.4829,2.619,3.151,2.332,10.1201/9781420015195 | ||
| 115,c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc12,3.5066,2.6901,3.14,2.311,10.1201/9781420015195 | ||
| 116,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,3.4919,2.5484,3.14,2.259,10.1201/9781420015195 | ||
| 117,c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12,3.4863,2.5775,3.14,2.291,10.1201/9781420015195 | ||
| 118,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54,3.1207,1.6474,2.892,1.461,10.1201/9781420015195 | ||
| 119,c1ccc2c(c1)oc1ccccc12,4.6591,3.521,4.125,2.975,10.1201/9781420015195 | ||
| 120,c1ccc2c(c1)sc1ccccc12,4.3105,3.5168,3.804,2.954,10.1201/9781420015195 | ||
| 121,c1cc2sc3ccsc3c2s1,4.5714,2.8677,3.69,2.539,10.1201/9781420015195 | ||
| 122,c1cc2[nH]c3ccsc3c2s1,4.7031,2.9293,3.71,2.581,10.1201/9781420015195 | ||
| 123,c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1,3.6888,2.5821,3.451,2.166,10.1201/9781420015195 | ||
| 124,c1ccc2nccnc2c1,3.5697,2.987,3.254,2.643,10.1201/9781420015195 | ||
| 125,S=c1cc(-c2ccccc2)oc2ccccc12,2.1203,1.8047,2.062,1.897,10.1201/9781420015195 | ||
| 126,c1ccc2c(c1)-c1cccc3cccc-2c13,3.4531,2.6226,3.057,2.291,10.1201/9781420015195 | ||
| 127,S=C1CC(c2ccccc2)Oc2ccccc21,2.2225,1.8182,2.778,1.969,10.1201/9781420015195 | ||
| 128,Oc1ccc2c(c1)C(=S)CC(c1ccccc1)O2,2.2285,1.8313,2.767,1.98,10.1201/9781420015195 | ||
| 129,c1ccc2c(c1)Cc1ccccc1-2,4.7775,3.4293,4.115,2.923,10.1201/9781420015195 | ||
| 130,Nc1cccc2c1C(=O)c1ccccc1-2,3.305,2.4207,2.736,2.094,10.1201/9781420015195 | ||
| 131,Nc1ccc2c(c1)-c1ccccc1C2=O,3.1876,2.4785,2.715,2.0,10.1201/9781420015195 | ||
| 132,C=O,4.2018,3.5027,3.493,3.14,10.1201/9781420015195 | ||
| 133,CC1=C(/C=C/C(C)=C/C=C/C=O)C(C)(C)CCC1,3.0518,1.6968,3.099,1.555,10.1201/9781420015195 | ||
| 134,c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c12,3.3148,2.6309,3.016,2.363,10.1201/9781420015195 | ||
| 135,O=C1CCc2ccccc21,3.703,3.2584,3.431,3.254,10.1201/9781420015195 | ||
| 136,O=C1Cc2ccccc2C1,4.2475,3.7021,3.804,3.576,10.1201/9781420015195 | ||
| 137,c1ccc2[nH]ncc2c1,5.0306,3.5276,4.104,2.943,10.1201/9781420015195 | ||
| 138,c1ccc2[nH]ccc2c1,5.1184,3.5791,4.301,3.12,10.1201/9781420015195 | ||
| 139,Cc1c[nH]c2ccccc12,4.968,3.535,4.28,2.954,10.1201/9781420015195 | ||
| 140,CC(=O)/C=C/C1=C(C)CCCC1(C)C,3.6062,2.9569,3.057,2.384,10.1201/9781420015195 | ||
| 141,c1ccc2cnccc2c1,4.288,3.1043,3.876,2.633,10.1201/9781420015195 | ||
| 142,CC(=O)c1ccc2ccccc2c1,3.7152,2.8421,3.368,2.581,10.1201/9781420015195 | ||
| 143,Nc1cccc2ccccc12,4.0823,2.8012,3.358,2.373,10.1201/9781420015195 | ||
| 144,Nc1ccc2ccccc2c1,4.0887,2.9106,3.171,2.477,10.1201/9781420015195 | ||
| 145,Brc1cccc2ccccc12,4.5264,2.9865,3.866,2.56,10.1201/9781420015195 | ||
| 146,Brc1ccc2ccccc2c1,4.4663,3.0523,3.856,2.612,10.1201/9781420015195 | ||
| 147,Clc1cccc2ccccc12,4.5468,2.9842,3.887,2.57,10.1201/9781420015195 | ||
| 148,Clc1ccc2ccccc2c1,4.4837,3.0524,3.866,2.601,10.1201/9781420015195 | ||
| 149,N#Cc1ccc2ccccc2c1,4.3197,2.9492,3.762,2.57,10.1201/9781420015195 | ||
| 150,Oc1cccc2ccccc12,4.4914,3.003,3.845,2.539,10.1201/9781420015195 | ||
| 151,Oc1ccc2ccccc2c1,4.3291,2.9792,3.752,2.612,10.1201/9781420015195 | ||
| 152,COc1cccc2ccccc12,4.4906,3.0321,3.876,2.591,10.1201/9781420015195 | ||
| 153,Cc1cccc2ccccc12,4.5883,3.0467,3.907,2.633,10.1201/9781420015195 | ||
| 154,Cc1ccc2ccccc2c1,4.5465,3.0245,3.876,2.633,10.1201/9781420015195 | ||
| 155,CS(=O)c1cccc2ccccc12,4.0733,3.0058,3.856,2.601,10.1201/9781420015195 | ||
| 156,CSc1ccc2ccccc2c1,4.0866,3.0446,3.69,2.519,10.1201/9781420015195 | ||
| 157,CS(=O)c1ccc2ccccc2c1,4.2447,3.0717,3.949,2.643,10.1201/9781420015195 | ||
| 158,CS(=O)(=O)c1ccc2ccccc2c1,4.4844,3.0482,3.814,2.56,10.1201/9781420015195 | ||
| 159,c1ccc2c(c1)CCCC2,5.4176,4.1646,4.446,3.513,10.1201/9781420015195 | ||
| 160,CN1C(=O)c2ccc3ccccc3c2C1=O,3.4168,2.5058,3.161,2.259,10.1201/9781420015195 | ||
| 161,CN1C(=O)c2cccc3cccc(c23)C1=O,3.6907,2.5826,3.472,2.301,10.1201/9781420015195 | ||
| 162,CN1C(=O)c2cc3ccccc3cc2C1=O,3.9544,3.0024,3.379,2.519,10.1201/9781420015195 | ||
| 163,c1cnc2cccnc2c1,3.7047,3.2937,3.358,2.881,10.1201/9781420015195 | ||
| 164,C(/C=C/C=C/c1ccccc1)=C\C=C\c1ccccc1,3.239,1.6014,2.798,1.368,10.1201/9781420015195 | ||
| 165,c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1,3.2833,2.3065,3.213,2.405,10.1201/9781420015195 | ||
| 166,CC1=C(/C=C/C(C)=C/C=O)C(C)(C)CCC1,3.1738,2.3397,3.462,1.948,10.1201/9781420015195 | ||
| 167,c1ccc2c(c1)ccc1ccc3ccc4ccccc4c3c12,3.4523,2.7586,3.14,2.456,10.1201/9781420015195 | ||
| 168,CCC(=O)C(C)=O,2.85,2.2855,2.736,2.342,10.1201/9781420015195 | ||
| 169,c1ccc2c(c1)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c37)c64)-c1ccccc1-5,2.3397,1.4711,2.27,1.275,10.1201/9781420015195 | ||
| 170,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,3.1428,1.7753,2.85,1.534,10.1201/9781420015195 | ||
| 171,c1ccc2c(c1)ccc1ccccc12,4.1007,3.1251,3.586,2.695,10.1201/9781420015195 | ||
| 172,CS(=O)c1cc2ccccc2c2ccccc12,4.0217,3.053,3.69,2.995,10.1201/9781420015195 | ||
| 173,c1ccc2c(c1)cnc1ccccc12,4.1381,3.2103,3.545,2.736,10.1201/9781420015195 | ||
| 174,O=c1[nH]c2ccccc2c2ccccc12,4.2294,3.3043,3.648,2.964,10.1201/9781420015195 | ||
| 175,c1cnc2c(c1)ccc1cccnc12,4.0419,3.2138,3.659,2.736,10.1201/9781420015195 | ||
| 176,c1ccc2nc3ccccc3nc2c1,3.0608,2.2083,2.829,1.928,10.1201/9781420015195 | ||
| 177,c1ccc2c(c1)Nc1ccccc1O2,3.7723,3.0311,3.42,2.715,10.1201/9781420015195 | ||
| 178,c1ccc(N2c3ccccc3Oc3ccccc32)cc1,3.4272,3.0097,3.399,2.747,10.1201/9781420015195 | ||
| 179,c1ccc(Oc2ccccc2)cc1,4.9669,3.9924,4.415,3.513,10.1201/9781420015195 | ||
| 180,c1ccc2cnncc2c1,3.1842,2.8343,3.203,2.85,10.1201/9781420015195 | ||
| 181,CN1C(=O)c2ccccc2C1=O,3.8327,3.4497,3.814,3.078,10.1201/9781420015195 | ||
| 182,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21,3.6543,2.8294,3.296,2.487,10.1201/9781420015195 | ||
| 183,CCC(=O)c1ccccc1,3.8464,3.3525,3.482,3.234,10.1201/9781420015195 | ||
| 184,O=c1ccc2cc3ccoc3cc2o1,3.9615,3.0147,3.389,2.715,10.1201/9781420015195 | ||
| 185,COc1c2ccoc2cc2oc(=O)ccc12,3.822,2.9352,3.306,2.633,10.1201/9781420015195 | ||
| 186,COc1c2occc2cc2ccc(=O)oc12,3.6746,2.9137,3.203,2.715,10.1201/9781420015195 | ||
| 187,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,3.8449,2.9925,3.327,2.778,10.1201/9781420015195 | ||
| 188,c1cnccn1,4.114,3.3533,3.783,3.265,10.1201/9781420015195 | ||
| 189,c1cc2ccc3cccc4ccc(c1)c2c34,3.8658,2.4329,3.337,2.104,10.1201/9781420015195 | ||
| 190,c1ccnnc1,3.5616,2.7281,3.296,3.078,10.1201/9781420015195 | ||
| 191,c1cncnc1,4.3825,3.8277,3.731,3.503,10.1201/9781420015195 | ||
| 192,O=C(c1ccccn1)c1cccs1,3.2788,2.7352,3.203,2.705,10.1201/9781420015195 | ||
| 193,O=C(c1cccnc1)c1cccs1,3.4427,2.9183,3.358,2.715,10.1201/9781420015195 | ||
| 194,O=C(c1ccncc1)c1cccs1,3.448,2.8763,3.317,2.715,10.1201/9781420015195 | ||
| 195,O=C(c1ccsc1)c1ccccn1,3.3786,2.9167,3.254,3.016,10.1201/9781420015195 | ||
| 196,O=C(c1cccnc1)c1ccsc1,3.6661,3.1744,3.399,3.099,10.1201/9781420015195 | ||
| 197,O=C(c1ccncc1)c1ccsc1,3.6809,3.1395,3.389,3.099,10.1201/9781420015195 | ||
| 198,c1ccc2c(c1)[nH]c1cccnc12,4.2359,3.3724,3.659,3.057,10.1201/9781420015195 | ||
| 199,c1ccc2ncncc2c1,3.7523,3.2243,3.379,2.715,10.1201/9781420015195 | ||
| 200,c1ccc2ncccc2c1,4.2916,3.1936,3.97,2.674,10.1201/9781420015195 | ||
| 201,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,2.9578,1.5283,2.912,1.275,10.1201/9781420015195 | ||
| 202,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,3.5701,1.7594,3.327,1.451,10.1201/9781420015195 | ||
| 203,c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1,2.4492,1.2782,2.291,1.14,10.1201/9781420015195 | ||
| 204,C(=C/c1ccccc1)\c1ccccc1,4.2867,2.5933,3.71,2.135,10.1201/9781420015195 | ||
| 205,C=Cc1ccccc1,5.0475,3.3099,4.301,2.674,10.1201/9781420015195 | ||
| 206,C(=C/c1ccncc1)\c1ccccc1,4.1532,2.6249,3.679,2.135,10.1201/9781420015195 | ||
| 207,O=C1C=CC(=O)c2cc3cc4ccccc4cc3cc21,2.6127,1.9741,2.519,1.855,10.1201/9781420015195 | ||
| 208,S=C(c1ccccc1)c1ccccc1,2.071,1.6245,1.98,1.71,10.1201/9781420015195 | ||
| 209,CN(C)c1ccc(C(=S)c2ccc(N(C)C)cc2)cc1,2.1813,1.7486,2.125,1.824,10.1201/9781420015195 | ||
| 210,COc1ccc(C(=S)c2ccc(OC)cc2)cc1,2.1363,1.7015,2.042,1.824,10.1201/9781420015195 | ||
| 211,c1ccc2c(c1)c1ccccc1c1ccccc21,4.0837,3.2679,3.648,2.902,10.1201/9781420015195 | ||
| 212,c1ccc2c(c1)Cc1ccccc1O2,4.7349,3.8626,4.229,3.431,10.1201/9781420015195 | ||
| 213,O=c1c2ccccc2oc2ccccc12,3.6798,3.2772,3.358,3.213,10.1201/9781420015195 | ||
| 214,Cc1cccc(C)c1,5.4571,4.1831,4.55,3.513,10.1201/9781420015195 | ||
| 215,Cc1ccccc1C,5.5181,4.2004,4.54,3.555,10.1201/9781420015195 | ||
| 216,Cc1ccc(C)cc1,5.4427,4.1645,4.508,3.493,10.1201/9781420015195 | ||
| 217,C(#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12)c1ccccc1,2.7201,1.503,2.4,1.11,10.1021/jacs.8b07498 | ||
| 218,N#Cc1c2ccccc2c(C#N)c2ccccc12,3.0929,1.7318,2.99,1.54,10.1063/1.5114789 | ||
| 219,Fc1c(F)c(F)c2c(Cl)c3c(F)c(F)c(F)c(F)c3c(Cl)c2c1F,3.0403,1.6747,3.1,1.51,10.1063/1.5114789 | ||
| 220,c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1,1.7835,0.6081,1.48,0.44,10.1038/nchem.2665 | ||
| 221,c1ccc(-c2oc(-c3ccccc3)c3ccccc23)cc1,3.2161,1.7738,2.6,1.41,10.1021/jp907401t | ||
| 222,Cc1c2ccccc2c(C)c2ccccc12,3.3452,1.9339,3.1,1.82,10.1039/D2ME00004K | ||
| 223,c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1,3.3109,2.1536,3.24,1.95,10.1039/D2ME00004K | ||
| 224,c1ccc(-c2cnc(-c3ccccc3)o2)cc1,4.0705,2.6992,3.87,2.48,10.1039/c8cp00588e | ||
| 225,O=c1c(-c2ccccc2)c2c3ccccc3n3c(=O)c(-c4ccccc4)c4c5ccccc5n1c4c23,2.6601,1.3521,2.19,1.27,10.1063/1.5121863 |