image imagewidth (px) 97 2.57k | filename stringlengths 31 31 | smiles stringlengths 5 367 | question stringclasses 3
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US20220013730A1-20220113-C00183 | CSc1ncc(Br)c(N)n1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 1, 1, 0, 1, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20220013730A1-20220113-C00183 | CSc1ncc(Br)c(N)n1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 3.080, 283.396, 9.138, 5.647, 1.528, 3.156, 0.886, 2.007, 0.441, 0.968, 5.372, 3.205, 1.604, 0.200, 2 | Group:Topology | |
US20220013730A1-20220113-C00183 | CSc1ncc(Br)c(N)n1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 4, 1, 2, 3, 5, 51.800, 74.492 | Group:Polarity | |
US20210005821A1-20210107-C00276 | Clc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1c3c(c4oc5ccccc5c4c1-2)-c1ccc(Br)cc1C3(c1ccccc1)c1ccccc1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 11, 9, 8, 1, 2, 2, 0, 0, 0, 0 | Group:Rings | |
US20210005821A1-20210107-C00276 | Clc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1c3c(c4oc5ccccc5c4c1-2)-c1ccc(Br)cc1C3(c1ccccc1)c1ccccc1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.503, 2816.382, 35.313, 26.129, 14.146, 15.498, 11.710, 12.438, 9.879, 10.412, 30.910, 11.413, 3.976, 0.040, 4 | Group:Topology | |
US20210005821A1-20210107-C00276 | Clc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1c3c(c4oc5ccccc5c4c1-2)-c1ccc(Br)cc1C3(c1ccccc1)c1ccccc1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 1, 0, 0, 1, 3, 13.140, 320.821 | Group:Polarity | |
US20180250283A1-20180906-C00024 | O=C1C(Br)CCN1Cc1ccc(Cl)c(F)c1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 2, 1, 1, 0, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20180250283A1-20180906-C00024 | O=C1C(Br)CCN1Cc1ccc(Cl)c(F)c1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.096, 426.446, 11.707, 7.575, 3.764, 5.277, 2.590, 3.746, 1.716, 2.328, 11.863, 4.716, 2.380, 0.364, 2 | Group:Topology | |
US20180250283A1-20180906-C00024 | O=C1C(Br)CCN1Cc1ccc(Cl)c(F)c1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 1, 0, 0, 2, 5, 20.310, 106.508 | Group:Polarity | |
US20190022102A1-20190124-C00319 | Cc1ccccc1C(=O)OCCC(C)(C)CO | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 1, 1, 1, 0, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20190022102A1-20190124-C00319 | Cc1ccccc1C(=O)OCCC(C)(C)CO | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.489, 382.809, 12.889, 7.960, 5.023, 5.023, 2.805, 2.805, 1.379, 1.379, 13.714, 5.824, 4.191, 0.500, 5 | Group:Topology | |
US20190022102A1-20190124-C00319 | Cc1ccccc1C(=O)OCCC(C)(C)CO | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 3, 1, 1, 3, 3, 46.530, 102.420 | Group:Polarity | |
US20180140577A1-20180524-C00013 | CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 1, 0, 0, 0, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20180140577A1-20180524-C00013 | CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.832, 348.415, 13.215, 7.809, 5.061, 5.061, 3.492, 3.492, 1.847, 1.847, 13.674, 4.855, 2.650, 0.750, 4 | Group:Topology | |
US20180140577A1-20180524-C00013 | CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 3, 1, 1, 5, 5, 74.680, 100.786 | Group:Polarity | |
US20190016726A1-20190117-C01226 | CSc1ccc2c(c1)CCC(C1c3ccccc3-c3cncn31)C2O | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 5, 3, 2, 1, 2, 1, 1, 0, 0, 0 | Group:Rings | |
US20190016726A1-20190117-C01226 | CSc1ccc2c(c1)CCC(C1c3ccccc3-c3cncn31)C2O | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.584, 948.574, 16.966, 12.275, 6.930, 7.810, 5.748, 6.473, 4.565, 5.029, 15.233, 5.750, 2.207, 0.286, 2 | Group:Topology | |
US20190016726A1-20190117-C01226 | CSc1ccc2c(c1)CCC(C1c3ccccc3-c3cncn31)C2O | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 4, 1, 1, 3, 4, 38.050, 151.280 | Group:Polarity | |
US20210130293A1-20210506-C00843 | COC1CCC(N)CC1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 1, 0, 0, 0, 1, 1, 0, 1, 1, 0 | Group:Rings | |
US20210130293A1-20210506-C00843 | COC1CCC(N)CC1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.180, 76.985, 6.690, 4.326, 2.772, 2.772, 2.052, 2.052, 1.324, 1.324, 7.032, 3.180, 1.954, 1.000, 1 | Group:Topology | |
US20210130293A1-20210506-C00843 | COC1CCC(N)CC1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 2, 1, 2, 2, 2, 35.250, 56.377 | Group:Polarity | |
US20200290970A1-20200917-C00043 | O=C(Nc1ccccc1)c1c[nH]c2cc(O)cc(O)c2c1=O | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 3, 3, 2, 1, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20200290970A1-20200917-C00043 | O=C(Nc1ccccc1)c1c[nH]c2cc(O)cc(O)c2c1=O | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.066, 916.572, 15.690, 10.559, 4.739, 4.739, 3.222, 3.222, 2.203, 2.203, 13.692, 5.249, 2.374, 0.000, 2 | Group:Topology | |
US20200290970A1-20200917-C00043 | O=C(Nc1ccccc1)c1c[nH]c2cc(O)cc(O)c2c1=O | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 4, 4, 4, 6, 6, 102.420, 124.216 | Group:Polarity | |
US20200339580A1-20201029-C00006 | CCS(=O)(=O)N1[C@@H]2CCC[C@H]1C[C@H](N(C)c1nc(COC(=O)OC(C)C)c(F)c(Nc3cc(C)[nH]n3)n1)C2 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 2, 0, 2, 2, 0, 2, 2, 0, 2 | Group:Rings | |
US20200339580A1-20201029-C00006 | CCS(=O)(=O)N1[C@@H]2CCC[C@H]1C[C@H](N(C)c1nc(COC(=O)OC(C)C)c(F)c(Nc3cc(C)[nH]n3)n1)C2 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.610, 1240.779, 27.612, 17.978, 10.105, 12.267, 6.951, 8.919, 5.166, 6.756, 28.019, 11.396, 6.171, 0.667, 9 | Group:Topology | |
US20200339580A1-20201029-C00006 | CCS(=O)(=O)N1[C@@H]2CCC[C@H]1C[C@H](N(C)c1nc(COC(=O)OC(C)C)c(F)c(Nc3cc(C)[nH]n3)n1)C2 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 10, 2, 2, 12, 14, 142.640, 221.902 | Group:Polarity | |
US20220079964A1-20220317-C00029 | OC[C@H]1OC(O)[C@@H](O)C1O | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 1, 0, 0, 0, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20220079964A1-20220317-C00029 | OC[C@H]1OC(O)[C@@H](O)C1O | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 3.110, 220.215, 10.492, 5.688, 1.785, 1.785, 1.138, 1.138, 0.618, 0.618, 4.632, 2.811, 1.138, 1.000, 1 | Group:Topology | |
US20220079964A1-20220317-C00029 | OC[C@H]1OC(O)[C@@H](O)C1O | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 5, 4, 4, 5, 5, 90.150, 61.699 | Group:Polarity | |
US20190135733A1-20190509-C00197 | O=C(O)C[C@H](NC(=O)C1CCCCN(C(=O)c2ccccc2)C1)C(=O)COc1c(F)c(F)cc(F)c1F | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 3, 2, 2, 0, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20190135733A1-20190509-C00197 | O=C(O)C[C@H](NC(=O)C1CCCCN(C(=O)c2ccccc2)C1)C(=O)COc1c(F)c(F)cc(F)c1F | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.693, 1151.267, 27.112, 17.578, 8.521, 8.521, 5.864, 5.864, 3.935, 3.935, 27.625, 12.328, 7.050, 0.360, 9 | Group:Topology | |
US20190135733A1-20190509-C00197 | O=C(O)C[C@H](NC(=O)C1CCCCN(C(=O)c2ccccc2)C1)C(=O)COc1c(F)c(F)cc(F)c1F | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 5, 2, 2, 8, 12, 113.010, 208.753 | Group:Polarity | |
US20180037570A1-20180208-C00100 | C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 2, 1, 1, 2, 1, 1, 2, 1, 1 | Group:Rings | |
US20180037570A1-20180208-C00100 | C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.658, 883.200, 18.259, 12.580, 7.858, 7.858, 5.750, 5.750, 4.266, 4.266, 16.988, 6.695, 3.058, 0.476, 3 | Group:Topology | |
US20180037570A1-20180208-C00100 | C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)[C@@H](N)C2CC2)C1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 4, 1, 2, 5, 5, 83.010, 153.354 | Group:Polarity | |
US20130053370A1-20130228-C00087 | Cc1ccc(N)cc1NC(=O)c1csc2c(NC3CC3)ncnc12 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 3, 1, 2, 1, 1, 0, 1, 1, 0 | Group:Rings | |
US20130053370A1-20130228-C00087 | Cc1ccc(N)cc1NC(=O)c1csc2c(NC3CC3)ncnc12 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.655, 931.876, 16.681, 11.614, 5.996, 6.876, 4.026, 5.002, 2.500, 3.452, 14.893, 5.755, 2.781, 0.235, 4 | Group:Topology | |
US20130053370A1-20130228-C00087 | Cc1ccc(N)cc1NC(=O)c1csc2c(NC3CC3)ncnc12 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 6, 3, 4, 6, 7, 92.930, 142.670 | Group:Polarity | |
US20210024464A1-20210128-C00311 | Cc1cc(F)c2[nH]cc(-c3ccc4ccccc4n3)c2c1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 4, 2, 2, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20210024464A1-20210128-C00311 | Cc1cc(F)c2[nH]cc(-c3ccc4ccccc4n3)c2c1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.995, 969.452, 14.397, 10.220, 5.261, 5.261, 3.760, 3.760, 2.751, 2.751, 12.091, 4.416, 1.895, 0.056, 1 | Group:Topology | |
US20210024464A1-20210128-C00311 | Cc1cc(F)c2[nH]cc(-c3ccc4ccccc4n3)c2c1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 1, 1, 1, 2, 3, 28.680, 120.811 | Group:Polarity | |
US20190386225A1-20191219-C00196 | Cc1ccc2c(c1)oc1c3ccccc3ccc21 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 4, 3, 1, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20190386225A1-20191219-C00196 | Cc1ccc2c(c1)oc1c3ccccc3ccc21 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.289, 883.933, 12.113, 8.826, 4.765, 4.765, 3.519, 3.519, 2.612, 2.612, 9.720, 3.359, 1.216, 0.059, 0 | Group:Topology | |
US20190386225A1-20191219-C00196 | Cc1ccc2c(c1)oc1c3ccccc3ccc21 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 1, 0, 0, 1, 1, 13.140, 104.636 | Group:Polarity | |
US20210190720A1-20210624-C00003 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 3, 1, 1, 0, 2, 0, 2, 2, 0, 2 | Group:Rings | |
US20210190720A1-20210624-C00003 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.080, 2106.174, 52.457, 32.855, 17.208, 19.760, 11.089, 13.537, 7.189, 9.467, 55.446, 27.747, 18.699, 0.605, 17 | Group:Topology | |
US20210190720A1-20210624-C00003 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 15, 12, 16, 24, 26, 399.530, 408.513 | Group:Polarity | |
US20210053937A1-20210225-C00028 | CC(C)C1CCC(N2CCC(n3c(CN4CCCC4)cc4ccccc43)CC2)CC1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 5, 2, 1, 1, 3, 1, 2, 3, 1, 2 | Group:Rings | |
US20210053937A1-20210225-C00028 | CC(C)C1CCC(N2CCC(n3c(CN4CCCC4)cc4ccccc43)CC2)CC1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.275, 815.746, 20.501, 14.687, 10.628, 10.628, 8.477, 8.477, 6.598, 6.598, 20.575, 9.042, 4.206, 0.704, 5 | Group:Topology | |
US20210053937A1-20210225-C00028 | CC(C)C1CCC(N2CCC(n3c(CN4CCCC4)cc4ccccc43)CC2)CC1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 3, 0, 0, 3, 3, 11.410, 182.968 | Group:Polarity | |
US20220260464A1-20220818-C00043 | OCCCCN1C=C/C(=C(/Cl)c2sc3ccccc3[n+]2CCCCO)c2ccccc21 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 3, 2, 1, 1, 0, 1, 0, 0, 0 | Group:Rings | |
US20220260464A1-20220818-C00043 | OCCCCN1C=C/C(=C(/Cl)c2sc3ccccc3[n+]2CCCCO)c2ccccc21 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.767, 1105.850, 21.631, 15.241, 7.642, 9.051, 5.554, 7.231, 3.984, 5.504, 22.030, 10.421, 4.700, 0.320, 9 | Group:Topology | |
US20220260464A1-20220818-C00043 | OCCCCN1C=C/C(=C(/Cl)c2sc3ccccc3[n+]2CCCCO)c2ccccc21 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 4, 2, 2, 4, 6, 47.580, 191.886 | Group:Polarity | |
US20200291034A1-20200917-C00259 | CC(Oc1ccc(C(F)(F)F)n2nc(N)nc12)C(F)(F)F | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 2, 2, 0, 2, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20200291034A1-20200917-C00259 | CC(Oc1ccc(C(F)(F)F)n2nc(N)nc12)C(F)(F)F | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.531, 661.837, 16.000, 9.498, 4.088, 4.088, 2.520, 2.520, 1.519, 1.519, 15.194, 4.670, 2.952, 0.400, 2 | Group:Topology | |
US20200291034A1-20200917-C00259 | CC(Oc1ccc(C(F)(F)F)n2nc(N)nc12)C(F)(F)F | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 5, 1, 2, 5, 11, 65.440, 112.864 | Group:Polarity | |
US20190135775A9-20190509-C00034 | c1ccc(-n2cccc2P(C2CCCCC2)C2CCCCC2)cc1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 2, 1, 1, 2, 2, 0, 2, 2, 0 | Group:Rings | |
US20190135775A9-20190509-C00034 | c1ccc(-n2cccc2P(C2CCCCC2)C2CCCCC2)cc1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.691, 602.429, 16.192, 11.933, 7.563, 10.296, 5.962, 9.462, 4.780, 8.657, 16.401, 7.874, 3.472, 0.545, 4 | Group:Topology | |
US20190135775A9-20190509-C00034 | c1ccc(-n2cccc2P(C2CCCCC2)C2CCCCC2)cc1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 1, 0, 0, 1, 2, 4.930, 147.775 | Group:Polarity | |
US20190031641A1-20190131-C00245 | Oc1nc(-c2cc(-c3ccon3)n(Cc3cncnc3)n2)ncc1F | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 4, 0, 4, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20190031641A1-20190131-C00245 | Oc1nc(-c2cc(-c3ccon3)n(Cc3cncnc3)n2)ncc1F | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.788, 1002.164, 17.225, 12.204, 5.069, 5.069, 3.381, 3.381, 2.264, 2.264, 14.874, 6.074, 2.918, 0.067, 4 | Group:Topology | |
US20190031641A1-20190131-C00245 | Oc1nc(-c2cc(-c3ccon3)n(Cc3cncnc3)n2)ncc1F | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 9, 1, 1, 9, 10, 115.640, 139.379 | Group:Polarity | |
US20190092779A1-20190328-C00571 | O=C(O)CC1CCN(CCOc2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 5, 3, 1, 2, 2, 0, 2, 2, 0, 2 | Group:Rings | |
US20190092779A1-20190328-C00571 | O=C(O)CC1CCN(CCOc2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.213, 1280.821, 26.321, 18.547, 10.114, 10.114, 7.358, 7.358, 5.219, 5.219, 25.900, 12.209, 6.576, 0.519, 9 | Group:Topology | |
US20190092779A1-20190328-C00571 | O=C(O)CC1CCN(CCOc2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 9, 3, 3, 11, 11, 136.570, 220.780 | Group:Polarity | |
US20190144455A1-20190516-C00604 | CCNc1ncc2c(n1)N(C)CCN(c1cccc(CO[C@H](CCN(C)C(=O)OC(C)(C)C)c3ccccc3)c1)C2=O | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 3, 2, 1, 1, 0, 1, 0, 0, 0 | Group:Rings | |
US20190144455A1-20190516-C00604 | CCNc1ncc2c(n1)N(C)CCN(c1cccc(CO[C@H](CCN(C)C(=O)OC(C)(C)C)c3ccccc3)c1)C2=O | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.474, 1360.612, 30.277, 20.052, 11.410, 11.410, 6.876, 6.876, 4.674, 4.674, 30.771, 13.655, 7.970, 0.438, 10 | Group:Topology | |
US20190144455A1-20190516-C00604 | CCNc1ncc2c(n1)N(C)CCN(c1cccc(CO[C@H](CCN(C)C(=O)OC(C)(C)C)c3ccccc3)c1)C2=O | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 8, 1, 1, 10, 10, 100.130, 248.198 | Group:Polarity | |
US20200277308A1-20200903-C00062 | COC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)ccnc3N2C1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 6, 2, 0, 2, 4, 0, 4, 3, 0, 3 | Group:Rings | |
US20200277308A1-20200903-C00062 | COC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)ccnc3N2C1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.121, 1047.998, 23.993, 17.060, 10.342, 11.405, 8.204, 9.165, 6.100, 6.908, 23.270, 9.385, 4.239, 0.640, 5 | Group:Topology | |
US20200277308A1-20200903-C00062 | COC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)ccnc3N2C1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 10, 1, 2, 9, 10, 98.860, 210.286 | Group:Polarity | |
US20180044332A1-20180215-C00083 | CCc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)NC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 6, 4, 3, 1, 2, 1, 1, 2, 1, 1 | Group:Rings | |
US20180044332A1-20180215-C00083 | CCc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)NC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.079, 1737.806, 31.009, 21.091, 10.423, 11.366, 7.411, 8.335, 5.190, 6.041, 29.423, 11.794, 6.322, 0.258, 7 | Group:Topology | |
US20180044332A1-20180215-C00083 | CCc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)NC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 7, 1, 1, 9, 13, 101.710, 254.694 | Group:Polarity | |
US20210139432A1-20210513-C00034 | CC#Cc1cc(OC)c(C2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)c(OC)c1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 3, 1, 1, 0, 2, 1, 1, 2, 1, 1 | Group:Rings | |
US20210139432A1-20210513-C00034 | CC#Cc1cc(OC)c(C2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)c(OC)c1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.919, 854.574, 21.181, 13.836, 7.895, 7.895, 6.114, 6.114, 4.597, 4.597, 20.912, 8.281, 4.001, 0.522, 3 | Group:Topology | |
US20210139432A1-20210513-C00034 | CC#Cc1cc(OC)c(C2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)c(OC)c1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 5, 0, 0, 6, 6, 72.910, 171.094 | Group:Polarity | |
US20210277003A1-20210909-C00371 | Cc1ccnc(C)c1N | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 1, 1, 0, 1, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20210277003A1-20210909-C00371 | Cc1ccnc(C)c1N | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 3.248, 197.906, 6.853, 4.215, 2.127, 2.127, 1.407, 1.407, 0.706, 0.706, 6.076, 2.052, 1.015, 0.286, 0 | Group:Topology | |
US20210277003A1-20210909-C00371 | Cc1ccnc(C)c1N | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 2, 1, 2, 2, 2, 38.910, 54.721 | Group:Polarity | |
US20190030034A1-20190131-C00224 | CC(C)(CNC(=O)OC(C)(C)C)Nc1nc(Cl)ncc1Br | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 1, 1, 0, 1, 0, 0, 0, 0, 0, 0 | Group:Rings | |
US20190030034A1-20190131-C00224 | CC(C)(CNC(=O)OC(C)(C)C)Nc1nc(Cl)ncc1Br | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 2.613, 517.383, 16.259, 9.484, 6.200, 7.392, 2.245, 3.007, 1.405, 1.829, 17.970, 6.787, 6.948, 0.615, 4 | Group:Topology | |
US20190030034A1-20190131-C00224 | CC(C)(CNC(=O)OC(C)(C)C)Nc1nc(Cl)ncc1Br | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 5, 2, 2, 6, 8, 76.140, 137.701 | Group:Polarity | |
US20200157096A1-20200521-C00289 | CCn1c(CN2CCCC2=O)nc2c(N)nc3cc(-c4cccs4)ccc3c21 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 5, 4, 1, 3, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20200157096A1-20200521-C00289 | CCn1c(CN2CCCC2=O)nc2c(N)nc3cc(-c4cccs4)ccc3c21 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.690, 1194.928, 19.250, 13.652, 7.095, 8.042, 5.409, 6.328, 4.057, 4.781, 17.188, 6.596, 2.654, 0.286, 4 | Group:Topology | |
US20200157096A1-20200521-C00289 | CCn1c(CN2CCCC2=O)nc2c(N)nc3cc(-c4cccs4)ccc3c21 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 6, 1, 2, 6, 7, 77.040, 166.161 | Group:Polarity | |
US20220177458A1-20220609-C00132 | Nc1ncc(-c2ccc(C3CCOCC3)c(C=O)c2)cc1-c1ccncc1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 3, 1, 2, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20220177458A1-20220609-C00132 | Nc1ncc(-c2ccc(C3CCOCC3)c(C=O)c2)cc1-c1ccncc1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.752, 1001.919, 19.510, 13.631, 6.683, 6.683, 5.068, 5.068, 3.585, 3.585, 16.148, 7.678, 3.593, 0.227, 4 | Group:Topology | |
US20220177458A1-20220609-C00132 | Nc1ncc(-c2ccc(C3CCOCC3)c(C=O)c2)cc1-c1ccncc1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 5, 1, 2, 5, 5, 78.100, 159.189 | Group:Polarity | |
US20210101928A1-20210408-C00126 | CC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(COC)CC[C@@H]43)[C@@H]1CC[C@@H]2C(C)=O | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 0, 0, 0, 4, 4, 0, 4, 4, 0 | Group:Rings | |
US20210101928A1-20210408-C00126 | CC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(COC)CC[C@@H]43)[C@@H]1CC[C@@H]2C(C)=O | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.810, 782.311, 23.140, 14.238, 9.064, 9.064, 7.886, 7.886, 6.744, 6.744, 13.714, 6.882, 2.798, 0.957, 4 | Group:Topology | |
US20210101928A1-20210408-C00126 | CC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(COC)CC[C@@H]43)[C@@H]1CC[C@@H]2C(C)=O | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 3, 1, 1, 3, 3, 46.530, 165.839 | Group:Polarity | |
US20200299237A1-20200924-C00043 | CS(=O)(=O)c1ccc(NC(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 3, 3, 0, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20200299237A1-20200924-C00043 | CS(=O)(=O)c1ccc(NC(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.486, 1606.127, 27.665, 17.841, 9.014, 13.014, 6.120, 8.404, 4.281, 5.823, 27.270, 10.539, 6.025, 0.231, 6 | Group:Topology | |
US20200299237A1-20200924-C00043 | CS(=O)(=O)c1ccc(NC(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 6, 2, 2, 9, 12, 129.720, 220.058 | Group:Polarity | |
US20190359609A1-20191128-C00167 | CC(=O)Nc1ncc(CN2CCC[C@H](c3cc4ncccc4[nH]3)C2)s1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 4, 3, 0, 3, 1, 0, 1, 1, 0, 1 | Group:Rings | |
US20190359609A1-20191128-C00167 | CC(=O)Nc1ncc(CN2CCC[C@H](c3cc4ncccc4[nH]3)C2)s1 | Answer the following 15 topology questions for this molecule: Balaban J index, Bertz complexity index, Chi0 connectivity index, Chi1 connectivity index, Chi2n connectivity index, Chi2v connectivity index, Chi3n connectivity index, Chi3v connectivity index, Chi4n connectivity index, Chi4v connectivity index, Kappa1 shap... | 1.434, 853.364, 17.225, 12.170, 6.548, 7.663, 4.571, 5.469, 3.459, 4.360, 16.231, 6.934, 3.721, 0.389, 4 | Group:Topology | |
US20190359609A1-20191128-C00167 | CC(=O)Nc1ncc(CN2CCC[C@H](c3cc4ncccc4[nH]3)C2)s1 | Answer the following 7 polarity questions for this molecule: number of hydrogen bond acceptors, number of hydrogen bond donors, number of NH or OH groups, number of nitrogen and oxygen atoms, number of heteroatoms, topological polar surface area, Labute accessible surface area. Provide exactly 7 numerical values separa... | 5, 2, 2, 6, 7, 73.910, 149.844 | Group:Polarity | |
US20180222891A1-20180809-C00643 | O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1 | Answer the following 10 rings questions for this molecule: ring count, number of aromatic rings, number of aromatic carbocycles, number of aromatic heterocycles, number of aliphatic rings, number of aliphatic carbocycles, number of aliphatic heterocycles, number of saturated rings, number of saturated carbocycles, numb... | 7, 5, 2, 3, 2, 0, 2, 2, 0, 2 | Group:Rings |
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