index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4,683 | 6.2311 | 1.40939 | 1.1577 | 5.4941 | 66.25 | -0.2607 | -0.0606 | 0.2001 | 959.1552 | 0.084648 | -377.569792 | -377.562952 | -377.562008 | -377.601074 | 24.061 | CC1=CN=C(O1)C#N | Cc1cnc(C#N)o1 | false | CCC1CCC(C)C1 | c1cocn1 | 108.1 | 25.955 | 0.8547 | 3 | 0 |
106,128 | 2.81743 | 1.54599 | 1.37964 | 1.7712 | 78.6 | -0.2217 | 0.0025 | 0.2242 | 1,036.8938 | 0.15968 | -385.849797 | -385.842105 | -385.841161 | -385.882053 | 30.573 | CCC12C3OC1C=CC23 | CCC12C3C=CC1C2O3 | false | CCC12C3CCC1C2C3 | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
101,929 | 2.0205 | 1.38654 | 0.96664 | 2.746 | 75.85 | -0.231 | 0.031 | 0.262 | 1,292.4505 | 0.169416 | -440.29493 | -440.284796 | -440.283852 | -440.330576 | 36.394 | COC(C1CC1)C(N)=O | COC(C(N)=O)C1CC1 | false | CCC(C(C)C)C1CC1 | C1CC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
61,102 | 2.46364 | 1.23915 | 1.03164 | 4.2998 | 77.5 | -0.2676 | -0.0021 | 0.2656 | 1,189.3594 | 0.10906 | -379.593345 | -379.583479 | -379.582535 | -379.627967 | 35.593 | NC(CC#C)(C#C)C#N | C#CCC(N)(C#C)C#N | false | CCCC(C)(CC)CC | 118.139 | 34.8144 | -0.13602 | 2 | 1 | |
84,151 | 2.45557 | 1.53745 | 1.07012 | 2.5556 | 80.94 | -0.2346 | 0.025 | 0.2595 | 1,172.9748 | 0.172676 | -403.143609 | -403.135272 | -403.134328 | -403.176306 | 32.857 | CC1=CC(O)C2NC2C1 | CC1=CC(O)C2NC2C1 | true | CC1CC(C)C2CC2C1 | C1=CCC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
53,469 | 2.60823 | 0.87129 | 0.74686 | 3.2707 | 80.39 | -0.2495 | -0.0283 | 0.2212 | 1,589.0547 | 0.155169 | -423.024781 | -423.013873 | -423.012928 | -423.062628 | 37.502 | CC#CCC(=O)C(C)O | CC#CCC(=O)C(C)O | true | CCCCC(C)C(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
99,179 | 5.19807 | 0.76048 | 0.70035 | 2.968 | 72.15 | -0.2428 | 0.0093 | 0.2521 | 1,608.3579 | 0.157865 | -460.172303 | -460.162592 | -460.161648 | -460.209056 | 32.825 | COC(=O)CC1COC1 | COC(=O)CC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
61,479 | 2.69549 | 0.88937 | 0.82449 | 4.6908 | 73.38 | -0.3151 | -0.0023 | 0.3128 | 1,445.6793 | 0.13437 | -418.033592 | -418.023664 | -418.02272 | -418.069129 | 34.673 | CC(CC(O)C#N)C#N | CC(C#N)CC(O)C#N | false | CCC(C)CC(C)CC | 124.143 | 31.0138 | 0.42066 | 3 | 1 | |
23,457 | 3.17509 | 1.32792 | 1.02798 | 1.3325 | 84.24 | -0.2166 | -0.0263 | 0.1902 | 1,163.8341 | 0.149309 | -401.918378 | -401.910657 | -401.909713 | -401.950463 | 30.717 | ON=C1C=CCC2CC12 | ON=C1C=CCC2CC12 | true | CCC1CCCC2CC12 | N=C1C=CCC2CC12 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
56,539 | 2.82569 | 1.14597 | 0.87393 | 4.3332 | 66.51 | -0.2817 | -0.0485 | 0.2333 | 1,272.323 | 0.120875 | -475.041652 | -475.03177 | -475.030825 | -475.077095 | 34.577 | CC(=O)C(O)C(O)C#N | CC(=O)C(O)C(O)C#N | true | CCC(C)C(C)C(C)C | 129.115 | 28.3076 | -1.17922 | 4 | 2 | |
123,003 | 3.07028 | 0.90133 | 0.77179 | 1.0999 | 83.67 | -0.2403 | 0.091 | 0.3313 | 1,592.8825 | 0.202676 | -425.393766 | -425.383055 | -425.38211 | -425.430807 | 38.49 | COCCOC1(C)CC1 | COCCOC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
7,617 | 3.42758 | 1.63073 | 1.34901 | 5.3207 | 61.34 | -0.2456 | 0.0237 | 0.2693 | 935.0908 | 0.131897 | -417.075445 | -417.067558 | -417.066613 | -417.107426 | 30.03 | NC1(CC1[NH3+])C([O-])=O | NC1(C(=O)[O-])CC1[NH3+] | false | CC(C)C1(C)CC1C | C1CC1 | 116.12 | 23.2185 | -3.552 | 3 | 2 |
111,905 | 3.0549 | 1.10116 | 0.85857 | 2.6818 | 86.17 | -0.235 | -0.0151 | 0.2199 | 1,412.101 | 0.181185 | -387.138983 | -387.129409 | -387.128465 | -387.173708 | 35.463 | CCC1C=C(C)CC1=O | CCC1C=C(C)CC1=O | true | CCC1CC(C)CC1C | O=C1CC=CC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
42,786 | 2.56258 | 1.7348 | 1.4694 | 3.7232 | 67.21 | -0.2613 | -0.0415 | 0.2198 | 928.6015 | 0.114628 | -453.937043 | -453.93002 | -453.929075 | -453.968758 | 26.843 | N=C1OCC2NC1C2=O | N=C1OCC2NC1C2=O | true | CC1CCC2CC1C2C | N=C1OCC2NC1C2=O | 126.115 | 29.3974 | -1.09663 | 4 | 2 |
124,171 | 6.87762 | 0.72643 | 0.66246 | 3.1155 | 85.96 | -0.241 | -0.0231 | 0.2179 | 1,684.03 | 0.12278 | -400.735616 | -400.726385 | -400.725441 | -400.773025 | 31.51 | CC#CC1=NOC(C)=C1 | CC#Cc1cc(C)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 121.139 | 33.792 | 1.35442 | 2 | 0 |
8,133 | 4.08264 | 1.70289 | 1.43384 | 2.4195 | 64.05 | -0.2415 | -0.019 | 0.2225 | 877.8602 | 0.130184 | -383.75686 | -383.749744 | -383.748799 | -383.788031 | 27.918 | OC12CC1CC(=O)C2 | O=C1CC2CC2(O)C1 | false | CC1CC2CC2(C)C1 | O=C1CC2CC2C1 | 112.128 | 27.2978 | 0.1003 | 2 | 1 |
68,853 | 2.4046 | 1.84651 | 1.41551 | 1.6706 | 78.06 | -0.2161 | 0.0753 | 0.2914 | 1,005.5873 | 0.171215 | -403.117921 | -403.109746 | -403.108802 | -403.149864 | 33.191 | CC12CC1(O)CC1CN21 | CC12CC1(O)CC1CN12 | false | CC12CC3CC3C1(C)C2 | C1C2CC2N2CC12 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
52,200 | 3.35987 | 0.76048 | 0.66743 | 3.6841 | 75.29 | -0.2603 | -0.0323 | 0.228 | 1,619.2299 | 0.134141 | -417.99192 | -417.982642 | -417.981698 | -418.027596 | 32.006 | O=CCCN1CC1C#N | N#CC1CN1CCC=O | false | CCCCC1CC1CC | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
28,607 | 5.35698 | 1.01339 | 0.90618 | 1.6627 | 72.84 | -0.1887 | 0.0466 | 0.2354 | 1,255.9044 | 0.125728 | -434.067018 | -434.059011 | -434.058067 | -434.100333 | 29.863 | OC1=CN=C(N1)N1CC1 | Oc1cnc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(N2CC2)n1 | 125.131 | 32.4655 | -0.0647 | 3 | 2 |
92,006 | 2.35115 | 1.59903 | 1.06028 | 3.6176 | 76.76 | -0.2125 | -0.0191 | 0.1934 | 1,145.6312 | 0.159384 | -419.181004 | -419.172446 | -419.171502 | -419.214786 | 31.664 | CN1CC2NC2C1C=O | CN1CC2NC2C1C=O | true | CCC1C(C)CC2CC21 | C1NCC2NC12 | 126.159 | 33.1937 | -1.1603 | 3 | 1 |
103,862 | 2.89336 | 0.98547 | 0.9123 | 1.0896 | 87.61 | -0.2403 | 0.0871 | 0.3274 | 1,454.753 | 0.203668 | -388.255547 | -388.245385 | -388.244441 | -388.290845 | 37.888 | COC1(C)CC1C1CC1 | COC1(C)CC1C1CC1 | true | CCC1(C)CC1C1CC1 | C1CC1C1CC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
53,721 | 3.50864 | 0.69235 | 0.64884 | 3.4922 | 80.4 | -0.2779 | -0.0971 | 0.1808 | 1,694.6241 | 0.084635 | -419.382896 | -419.373215 | -419.372271 | -419.419455 | 32.103 | CC(=O)C#CC(=O)C#C | C#CC(=O)C#CC(C)=O | false | CCC(C)CCC(C)C | 120.107 | 32.297 | -0.2189 | 2 | 0 | |
48,624 | 3.57015 | 1.40217 | 1.20452 | 2.8679 | 77.1 | -0.2185 | -0.0327 | 0.1858 | 1,048.6071 | 0.148743 | -401.922118 | -401.914671 | -401.913727 | -401.954117 | 29.372 | O=CC12CN(C1)CC=C2 | O=CC12C=CCN(C1)C2 | false | CCC12CCCC(C1)C2 | C1=CC2CN(C1)C2 | 123.155 | 34.077 | 0.0571 | 2 | 0 |
82,999 | 2.61481 | 1.72708 | 1.52097 | 1.1324 | 76.99 | -0.222 | 0.06 | 0.282 | 982.1722 | 0.173183 | -403.101715 | -403.094102 | -403.093158 | -403.133734 | 30.124 | CC1C2C3OCC3CN12 | CC1C2C3OCC3CN12 | true | CC1C2CC3CCC3C12 | C1OC2C1CN1CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
76,495 | 3.23304 | 1.00173 | 0.95647 | 3.0465 | 72.29 | -0.2312 | 0.0507 | 0.2819 | 1,298.2149 | 0.157628 | -460.115791 | -460.106648 | -460.105704 | -460.149612 | 34.928 | OC1C(O)C11CC(O)C1 | OC1CC2(C1)C(O)C2O | false | CC1CC2(C1)C(C)C2C | C1CC2(C1)CC2 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
60,073 | 2.35115 | 1.12798 | 0.96927 | 3.6695 | 79.72 | -0.2967 | 0.0034 | 0.3001 | 1,341.5102 | 0.168633 | -403.147567 | -403.137641 | -403.136697 | -403.182774 | 36.079 | CC(C)CC1(CO1)C#N | CC(C)CC1(C#N)CO1 | false | CCC1(CC(C)C)CC1 | C1CO1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
45,573 | 3.42941 | 1.51873 | 1.29821 | 4.9767 | 60.01 | -0.2892 | 0.0392 | 0.3284 | 962.2702 | 0.11527 | -494.967285 | -494.960623 | -494.959679 | -494.998971 | 25.147 | O=C1OC2CCOC2O1 | O=C1OC2CCOC2O1 | true | CC1CC2CCCC2C1 | O=C1OC2CCOC2O1 | 130.099 | 25.711 | 0.2682 | 4 | 0 |
58,134 | 1.90868 | 1.37996 | 1.32336 | 2.8382 | 77.95 | -0.2526 | -0.0412 | 0.2114 | 1,155.9226 | 0.153689 | -422.997102 | -422.986247 | -422.985302 | -423.032543 | 39.129 | CC(C)C(O)(C=O)C#C | C#CC(O)(C=O)C(C)C | false | CCC(C)(CC)C(C)C | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
2,577 | 2.91128 | 2.65812 | 1.76506 | 2.2564 | 63.32 | -0.246 | 0.0656 | 0.3116 | 793.4395 | 0.160118 | -326.950279 | -326.942327 | -326.941383 | -326.982336 | 29.25 | CCC1(CO)CN1 | CCC1(CO)CN1 | true | CCC1(CC)CC1 | C1CN1 | 101.149 | 28.1105 | -0.2693 | 2 | 2 |
46,485 | 4.15833 | 1.21943 | 1.04433 | 3.7116 | 79.59 | -0.2481 | -0.0369 | 0.2111 | 1,140.7752 | 0.138166 | -417.997197 | -417.989724 | -417.98878 | -418.029236 | 29.201 | N=C1OCC2(CN2)C=C1 | N=C1C=CC2(CN2)CO1 | false | CC1CCC2(CC1)CC2 | N=C1C=CC2(CN2)CO1 | 124.143 | 33.5524 | -0.10793 | 3 | 2 |
26,083 | 3.32697 | 1.2038 | 0.99737 | 3.9242 | 79.18 | -0.2226 | 0.0253 | 0.2479 | 1,199.0906 | 0.136224 | -380.868082 | -380.859575 | -380.858631 | -380.901938 | 31.46 | CC(C#C)N1C=CN=C1 | C#CC(C)n1ccnc1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 120.155 | 35.771 | 1.0773 | 2 | 0 |
56,041 | 2.925 | 1.19256 | 1.10131 | 6.6033 | 74.42 | -0.2366 | 0.0363 | 0.2729 | 1,190.201 | 0.173636 | -440.33025 | -440.321944 | -440.321 | -440.364058 | 31.253 | [O-]C(=O)CC1CC[NH2+]C1 | O=C([O-])CC1CC[NH2+]C1 | false | CC(C)CC1CCCC1 | C1CC[NH2+]C1 | 129.159 | 29.3904 | -2.2903 | 2 | 1 |
99,113 | 3.76038 | 0.88821 | 0.86317 | 3.3623 | 80.73 | -0.238 | 0.0638 | 0.3017 | 1,479.2776 | 0.181435 | -420.435999 | -420.425592 | -420.424648 | -420.471731 | 37.721 | CNC(=O)NC1(C)CC1 | CNC(=O)NC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 128.175 | 35.2304 | 0.4679 | 1 | 2 |
57,233 | 3.09105 | 0.8234 | 0.74621 | 3.334 | 84.72 | -0.2691 | -0.0471 | 0.222 | 1,509.6544 | 0.097204 | -399.495979 | -399.486348 | -399.485404 | -399.530589 | 34.499 | CC(O)(C#N)C#CC#C | C#CC#CC(C)(O)C#N | false | CCCCC(C)(C)CC | 119.123 | 32.8458 | -0.10242 | 2 | 1 | |
105,272 | 2.58727 | 1.21289 | 1.04548 | 2.3742 | 78.32 | -0.2486 | 0.0649 | 0.3134 | 1,251.1108 | 0.182079 | -424.186831 | -424.17757 | -424.176625 | -424.220819 | 35.864 | OCC1(CC1O)C1CC1 | OCC1(C2CC2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
8,952 | 3.1547 | 1.21591 | 1.05544 | 2.2908 | 75.12 | -0.2519 | 0.077 | 0.3289 | 1,258.5222 | 0.19758 | -387.340032 | -387.329586 | -387.328642 | -387.375388 | 37.262 | CCC(O)C(C)OC | CCC(O)C(C)OC | true | CCC(C)C(C)CC | 118.176 | 32.7688 | 0.7922 | 2 | 1 | |
79,279 | 2.9456 | 1.64068 | 1.47622 | 2.4249 | 74.2 | -0.2135 | -0.0116 | 0.202 | 963.2925 | 0.150524 | -401.960256 | -401.953224 | -401.952279 | -401.991479 | 28.581 | CC1C2C3NC1C(=O)C23 | CC1C2NC3C(C2=O)C13 | false | CC1C2CC3C1C3C2C | O=C1C2CC3C(N2)C13 | 123.155 | 31.8627 | -0.2084 | 2 | 1 |
27,321 | 3.27109 | 1.40938 | 0.99104 | 5.897 | 67.87 | -0.2424 | -0.0403 | 0.202 | 1,117.4617 | 0.100298 | -473.871354 | -473.863337 | -473.862393 | -473.904243 | 29.256 | CC1=NC(=O)C(O)=CO1 | Cc1nc(=O)c(O)co1 | false | CC1CCC(C)C(C)C1 | O=c1ccocn1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
78,713 | 4.37771 | 1.15626 | 1.04222 | 0.9962 | 88.02 | -0.2301 | 0.0424 | 0.2725 | 1,198.6841 | 0.158838 | -348.677283 | -348.669267 | -348.668323 | -348.709344 | 32.327 | CC1C2C3C1CC23C#C | C#CC12CC3C(C)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1C23 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
109,628 | 2.13326 | 1.26568 | 1.01423 | 5.1957 | 74.96 | -0.2302 | 0.0236 | 0.2538 | 1,252.9243 | 0.146621 | -435.234762 | -435.224699 | -435.223755 | -435.269794 | 36.141 | CNC1C(O)C1(N)C#N | CNC1C(O)C1(N)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 127.147 | 31.3859 | -1.83002 | 4 | 3 |
107,433 | 2.70382 | 1.45912 | 1.3272 | 1.3202 | 80.97 | -0.2337 | 0.0778 | 0.3115 | 1,094.8847 | 0.18341 | -387.056852 | -387.048701 | -387.047757 | -387.089249 | 32.65 | COC12CC1CC1CC21 | COC12CC1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
46,151 | 4.67079 | 1.00152 | 0.85225 | 3.4065 | 75.17 | -0.2223 | 0.0221 | 0.2445 | 1,295.0787 | 0.137376 | -417.999956 | -417.991536 | -417.990592 | -418.033185 | 31.708 | O=C1CNC(CN1)C#C | C#CC1CNC(=O)CN1 | false | CCC1CCC(C)CC1 | O=C1CNCCN1 | 124.143 | 33.6334 | -1.2924 | 2 | 2 |
111,809 | 2.99524 | 1.42582 | 1.37328 | 2.015 | 70.24 | -0.2453 | 0.0824 | 0.3277 | 1,043.5929 | 0.160963 | -460.151641 | -460.143884 | -460.142939 | -460.184175 | 29.607 | COC1C2COC1OC2 | COC1C2COC1OC2 | true | CCC1C2CCC1CC2 | C1OC2CC1CO2 | 130.143 | 29.979 | 0.0041 | 3 | 0 |
115,533 | 2.65244 | 1.07217 | 1.02792 | 3.2484 | 83.32 | -0.2475 | 0.0252 | 0.2727 | 1,324.7861 | 0.182165 | -383.272367 | -383.262544 | -383.2616 | -383.306926 | 36.262 | CCC1CNC1(C)C#N | CCC1CNC1(C)C#N | true | CCC1CCC1(C)CC | C1CNC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
64,685 | 4.65491 | 0.85839 | 0.816 | 3.2504 | 83.74 | -0.2559 | 0.0158 | 0.2717 | 1,407.6557 | 0.145374 | -364.788753 | -364.779206 | -364.778262 | -364.823189 | 35.193 | CC1(CC#N)CC1C#C | C#CC1CC1(C)CC#N | false | CCCC1(C)CC1CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
27,290 | 3.09743 | 1.60744 | 1.08449 | 3.5201 | 75.71 | -0.1722 | 0.0511 | 0.2233 | 1,072.2975 | 0.139396 | -418.025144 | -418.017639 | -418.016695 | -418.056997 | 29.307 | OC1=C2NCCN2C=C1 | Oc1ccn2c1NCC2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCN2 | 124.143 | 34.5865 | 0.6192 | 3 | 2 |
75,865 | 3.14331 | 1.28689 | 0.96404 | 4.1218 | 76.03 | -0.2399 | -0.0587 | 0.1811 | 1,165.4806 | 0.12427 | -437.954982 | -437.94663 | -437.945686 | -437.988152 | 30.516 | CC1C(=O)NC=C1C=O | CC1C(=O)NC=C1C=O | true | CCC1CCC(C)C1C | O=C1CC=CN1 | 125.127 | 31.4537 | -0.1649 | 2 | 1 |
2,981 | 4.60662 | 1.97912 | 1.47201 | 1.4934 | 55.76 | -0.2633 | 0.0211 | 0.2845 | 791.7484 | 0.099181 | -344.380468 | -344.372977 | -344.372033 | -344.412267 | 26.277 | OC(C#C)C1CO1 | C#CC(O)C1CO1 | false | CCC(C)C1CC1 | C1CO1 | 98.101 | 24.5798 | -0.6207 | 2 | 1 |
1,317 | 3.31117 | 2.4551 | 2.0606 | 1.7334 | 66.82 | -0.2382 | 0.0794 | 0.3176 | 771.9296 | 0.169999 | -310.916474 | -310.908323 | -310.907379 | -310.948378 | 30.284 | CC1COC1(C)C | CC1COC1(C)C | true | CC1CCC1(C)C | C1COC1 | 100.161 | 29.195 | 1.4313 | 1 | 0 |
79,259 | 2.36074 | 1.97767 | 1.51914 | 1.2854 | 79.94 | -0.2536 | 0.0713 | 0.3249 | 979.0059 | 0.18487 | -387.105592 | -387.097941 | -387.096997 | -387.136943 | 32.197 | CC1C2C3CC1(O)CC23 | CC1C2C3CC1(O)CC32 | false | CC1C2C3CC1(C)CC32 | C1C2CC3C1C3C2 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
18,024 | 4.16498 | 1.52303 | 1.39549 | 2.619 | 66.93 | -0.2444 | 0.0622 | 0.3066 | 949.2332 | 0.154714 | -384.898742 | -384.891318 | -384.890374 | -384.930858 | 28.168 | OCC1OC2CCC12 | OCC1OC2CCC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
10,414 | 2.66313 | 1.99018 | 1.45181 | 3.402 | 68.5 | -0.2764 | 0.0167 | 0.2931 | 927.3444 | 0.14148 | -363.855539 | -363.847287 | -363.846343 | -363.888209 | 29.843 | COC1(CCC1)C#N | COC1(C#N)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 111.144 | 29.204 | 1.07908 | 2 | 0 |
55,959 | 3.80142 | 0.92911 | 0.90291 | 3.3352 | 77.55 | -0.2402 | 0.0214 | 0.2616 | 1,363.3656 | 0.161048 | -419.261648 | -419.252864 | -419.251919 | -419.296587 | 32.978 | NC(=O)NC1CC=CC1 | NC(=O)NC1CC=CC1 | true | CC(C)CC1CCCC1 | C1=CCCC1 | 126.159 | 34.8811 | 0.3733 | 1 | 2 |
9,508 | 2.98028 | 1.68275 | 1.47834 | 3.0906 | 68.24 | -0.2521 | -0.0287 | 0.2234 | 949.6621 | 0.151201 | -384.935361 | -384.926526 | -384.925582 | -384.969401 | 31.291 | CC1OCC1(C)C=O | CC1OCC1(C)C=O | true | CCC1(C)CCC1C | C1COC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
26,985 | 3.37732 | 1.29669 | 0.95436 | 3.5754 | 71.41 | -0.2065 | 0.025 | 0.2315 | 1,148.2178 | 0.114805 | -413.039884 | -413.031568 | -413.030624 | -413.073869 | 30.045 | NC1=C(CC#N)N=CN1 | N#CCc1nc[nH]c1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 122.131 | 32.3171 | 0.05798 | 3 | 2 |
34,113 | 3.4407 | 1.50253 | 1.40604 | 1.7843 | 82.24 | -0.2334 | 0.0304 | 0.2638 | 986.349 | 0.149447 | -364.725887 | -364.718988 | -364.718043 | -364.756844 | 29.033 | C#CC12CC3C(CN13)C2 | C#CC12CC3CN1C3C2 | false | CCC12CC3CC1C3C2 | C1C2CN3C1CC23 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
24,279 | 4.1359 | 1.70778 | 1.32818 | 4.7541 | 69.28 | -0.2054 | 0.0396 | 0.2451 | 913.6606 | 0.116073 | -416.815455 | -416.809329 | -416.808385 | -416.845901 | 24.892 | C1C2OC3=NC=CN3C12 | c1cn2c(n1)OC1CC12 | false | C1CC2CC3CC3C2C1 | c1cn2c(n1)OC1CC12 | 122.127 | 30.297 | 0.5889 | 3 | 0 |
27,353 | 2.01339 | 1.79536 | 0.9547 | 5.8291 | 72.04 | -0.2268 | -0.0253 | 0.2016 | 1,160.1665 | 0.112241 | -457.826648 | -457.818631 | -457.817687 | -457.859161 | 30.065 | CC1=CC(=O)C=C(O)O1 | Cc1cc(=O)cc(O)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocc1 | 126.111 | 31.3798 | 0.65382 | 3 | 1 |
62,620 | 2.24761 | 1.84536 | 1.60678 | 1.5667 | 80.85 | -0.2243 | 0.0814 | 0.3057 | 1,002.6913 | 0.1806 | -387.039193 | -387.03052 | -387.029576 | -387.071476 | 34.911 | CC1(C)C2C3OC1(C)C23 | CC1(C)C2C3OC1(C)C32 | false | CC1(C)C2C3CC1(C)C32 | C1C2OC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
87,001 | 4.8745 | 0.72157 | 0.68423 | 3.7978 | 78.05 | -0.2463 | 0.0326 | 0.279 | 1,673.3307 | 0.17043 | -440.302089 | -440.292504 | -440.29156 | -440.338323 | 34.035 | CC1CC(CNC=O)O1 | CC1CC(CNC=O)O1 | true | CCCCC1CC(C)C1 | C1COC1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
27,164 | 2.98775 | 1.39655 | 1.00462 | 1.6026 | 75.72 | -0.1879 | 0.0277 | 0.2156 | 1,149.9301 | 0.139252 | -414.192796 | -414.184691 | -414.183746 | -414.225704 | 30.669 | NC1=C(NC=N1)C1CN1 | Nc1nc[nH]c1C1CN1 | false | CC1CCCC1C1CC1 | c1ncc(C2CN2)[nH]1 | 124.147 | 33.7438 | -0.3638 | 3 | 3 |
81,473 | 3.51945 | 1.58176 | 1.50606 | 0.0597 | 73.43 | -0.2221 | 0.0555 | 0.2777 | 960.9082 | 0.161532 | -422.96215 | -422.955462 | -422.954518 | -422.992775 | 28.446 | CC1C2OC1C1CC2O1 | CC1C2OC1C1CC2O1 | true | CC1C2CC1C1CC2C1 | C1C2OC1C1CC2O1 | 126.155 | 31.103 | 0.561 | 2 | 0 |
133,457 | 3.48585 | 1.20976 | 1.06395 | 2.4656 | 57.21 | -0.229 | 0.0122 | 0.2412 | 1,072.4427 | 0.087544 | -547.153444 | -547.146072 | -547.145127 | -547.186527 | 27.185 | FC(F)(F)C1=CC=CN1 | FC(F)(F)c1ccc[nH]1 | false | CC(C)(C)C1CCCC1 | c1cc[nH]c1 | 135.088 | 25.7947 | 2.0335 | 0 | 1 |
103,236 | 2.47089 | 1.6555 | 1.23069 | 1.7754 | 81.15 | -0.2263 | 0.0558 | 0.2822 | 1,103.9243 | 0.180973 | -387.007378 | -386.998658 | -386.997714 | -387.04048 | 34.401 | CCC1(C)C2C3OC3C12 | CCC1(C)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
70,757 | 2.45837 | 1.55027 | 1.16993 | 1.4711 | 78.4 | -0.2352 | 0.0793 | 0.3144 | 1,122.744 | 0.183918 | -424.214737 | -424.206507 | -424.205563 | -424.246955 | 33.387 | OC12CC1CCOCC2 | OC12CCOCCC1C2 | false | CC12CCCCCC1C2 | C1CC2CC2CCO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
631 | 7.71528 | 2.80429 | 2.40124 | 3.5751 | 47.16 | -0.2521 | 0.0176 | 0.2697 | 541.7218 | 0.097486 | -302.557878 | -302.551643 | -302.550699 | -302.587728 | 21.626 | NC(=O)C1CN1 | NC(=O)C1CN1 | true | CC(C)C1CC1 | C1CN1 | 86.094 | 20.9851 | -1.5565 | 2 | 2 |
28,280 | 5.40964 | 1.2881 | 1.04244 | 4.0189 | 71.64 | -0.19 | 0.013 | 0.203 | 1,057.5589 | 0.104627 | -432.900319 | -432.893551 | -432.892607 | -432.931103 | 27.175 | NC1=NC2=COC=C2N1 | Nc1nc2cocc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2cocc2[nH]1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
12,723 | 3.1787 | 2.18428 | 1.60024 | 2.2842 | 65.06 | -0.2443 | -0.0243 | 0.22 | 824.6913 | 0.129954 | -383.731537 | -383.724221 | -383.723277 | -383.763134 | 27.82 | OC12CCC1CC2=O | O=C1CC2CCC12O | false | CC1CC2CCC12C | O=C1CC2CCC12 | 112.128 | 27.2978 | 0.1003 | 2 | 1 |
68,132 | 3.66319 | 1.19843 | 1.06725 | 0.8886 | 89.91 | -0.2508 | 0.0513 | 0.3021 | 1,211.5353 | 0.182828 | -349.92732 | -349.918871 | -349.917927 | -349.959652 | 34.473 | CC12CC(C1)(CC2)C#C | C#CC12CCC(C)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1CC2CC1C2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
107,561 | 2.08815 | 1.71973 | 1.2838 | 1.0093 | 84.08 | -0.2219 | 0.0253 | 0.2472 | 1,118.316 | 0.18182 | -387.085004 | -387.075954 | -387.075009 | -387.118314 | 34.616 | COC12CC1CC=C2C | COC12CC1CC=C2C | true | CCC12CC1CCC2C | C1=CC2CC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
58,296 | 3.24264 | 0.83637 | 0.70337 | 0.9934 | 93.66 | -0.2292 | 0.0858 | 0.315 | 1,719.806 | 0.238913 | -369.588817 | -369.577786 | -369.576842 | -369.625415 | 40.984 | CC(C)C(C)CN1CC1 | CC(C)C(C)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 127.231 | 40.442 | 1.5941 | 1 | 0 |
86,104 | 3.13244 | 1.22697 | 0.96796 | 2.2503 | 73.24 | -0.2413 | -0.0308 | 0.2105 | 1,229.4585 | 0.145792 | -439.123728 | -439.114465 | -439.11352 | -439.158857 | 32.708 | CC1OC(C)=NC1C=O | CC1=NC(C=O)C(C)O1 | false | CCC1CC(C)CC1C | C1=NCCO1 | 127.143 | 33.508 | 0.391 | 3 | 0 |
27,585 | 3.51393 | 1.20954 | 0.90051 | 3.1723 | 87.52 | -0.217 | -0.0363 | 0.1807 | 1,221.4211 | 0.114077 | -379.699011 | -379.691223 | -379.690279 | -379.73103 | 30.348 | NC1=CC(=CN=C1)C#C | C#Cc1cncc(N)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 118.139 | 36.5844 | 0.6451 | 2 | 1 |
50,909 | 2.30283 | 1.36893 | 0.96398 | 3.6895 | 70.73 | -0.2627 | -0.0041 | 0.2586 | 1,207.72 | 0.124428 | -434.039567 | -434.030806 | -434.029862 | -434.073987 | 30.839 | N=COC(C#N)C1CN1 | N#CC(OC=N)C1CN1 | false | CCCC(CC)C1CC1 | C1CN1 | 125.131 | 31.0604 | -0.52595 | 4 | 2 |
54,885 | 2.89165 | 1.57632 | 1.02261 | 4.9293 | 70.91 | -0.1992 | -0.025 | 0.1743 | 1,068.4957 | 0.103158 | -470.081061 | -470.073397 | -470.072453 | -470.113072 | 29.283 | NC(=[NH2+])[C-]1N=COC1=O | NC(=[NH2+])[c-]1ncoc1=O | false | CC(C)C1CCCC1C | O=c1[c-]nco1 | 127.103 | 28.5878 | -2.7819 | 3 | 2 |
122,380 | 4.1439 | 0.75212 | 0.73658 | 0.7469 | 87.07 | -0.2463 | 0.0861 | 0.3325 | 1,693.8149 | 0.205579 | -388.252082 | -388.242527 | -388.241583 | -388.28762 | 35.287 | CCOCC1C2CCC12 | CCOCC1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2CC12 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
80,221 | 2.20657 | 1.60439 | 1.18822 | 2.3188 | 72.39 | -0.2608 | -0.042 | 0.2188 | 1,076.1506 | 0.122662 | -437.868986 | -437.860594 | -437.85965 | -437.902121 | 30.625 | CC1C2OC(=N)C12C=O | CC1C2OC(=N)C12C=O | true | CCC12C(C)CC1C2C | N=C1OC2CC12 | 125.127 | 30.2607 | 0.19747 | 3 | 1 |
24,857 | 2.53558 | 1.84187 | 1.20586 | 3.909 | 68.71 | -0.2798 | -0.1076 | 0.1723 | 969.1956 | 0.090152 | -452.776582 | -452.769477 | -452.768532 | -452.808674 | 26.219 | N=C1OC(=O)C=CC=N1 | N=c1ncccc(=O)o1 | false | CC1CCCCC(C)C1 | N=c1ncccc(=O)o1 | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
87,493 | 2.95149 | 1.40764 | 1.14364 | 2.1155 | 72.47 | -0.2459 | 0.0519 | 0.2979 | 1,108.5387 | 0.146918 | -438.976138 | -438.968089 | -438.967145 | -439.008521 | 31.584 | CC1NC11C2OC1C2O | CC1NC12C1OC2C1O | false | CC1C2CC1C21CC1C | C1C2OC1C21CN1 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
125,407 | 2.98121 | 1.26627 | 0.97709 | 3.4277 | 70.56 | -0.2682 | -0.0241 | 0.2441 | 1,166.2637 | 0.112711 | -416.823475 | -416.815222 | -416.814278 | -416.857129 | 29.24 | CC1=CON=C1CC#N | Cc1conc1CC#N | false | CCCC1CCCC1C | c1cnoc1 | 122.127 | 30.557 | 1.0491 | 3 | 0 |
41,674 | 2.90112 | 1.97108 | 1.59889 | 1.8673 | 74.82 | -0.2219 | 0.0023 | 0.2243 | 887.6316 | 0.151378 | -401.921144 | -401.914628 | -401.913684 | -401.951862 | 26.89 | C1OCC2C=CC3C1N23 | C1=CC2C3COCC1N23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3COCC1N23 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
31,256 | 1.90379 | 1.69454 | 0.94033 | 1.6193 | 76.85 | -0.1828 | 0.0178 | 0.2006 | 1,238.2884 | 0.148156 | -439.095661 | -439.08663 | -439.085686 | -439.12984 | 32.933 | CNC1=C(CO)OC=C1 | CNc1ccoc1CO | false | CCC1CCCC1CC | c1ccoc1 | 127.143 | 34.1775 | 0.8136 | 3 | 2 |
27,016 | 2.88089 | 1.37715 | 0.93719 | 3.6741 | 77.01 | -0.2175 | -0.0289 | 0.1886 | 1,177.0251 | 0.099182 | -436.682335 | -436.674104 | -436.67316 | -436.715165 | 30.371 | CC1=C(OC(=N)O1)C#C | C#Cc1oc(=N)oc1C | false | CCC1CC(C)CC1C | N=c1occo1 | 123.111 | 29.5007 | 0.64179 | 3 | 1 |
14,677 | 4.28304 | 0.79955 | 0.70871 | 3.8478 | 68.65 | -0.262 | 0.0121 | 0.2741 | 1,535.2967 | 0.11654 | -399.745686 | -399.736331 | -399.735387 | -399.781933 | 30.501 | OCC#CCOC=N | N=COCC#CCO | false | CCCCCCCC | 113.116 | 29.5975 | -0.39423 | 3 | 2 | |
94,498 | 4.401 | 0.76638 | 0.69387 | 1.8962 | 88.98 | -0.2417 | -0.0227 | 0.219 | 1,585.9909 | 0.122875 | -400.659195 | -400.650159 | -400.649215 | -400.693551 | 33.087 | OC1CNC1C#CC#C | C#CC#CC1NCC1O | false | CCCCC1CCC1C | C1CNC1 | 121.139 | 34.4065 | -1.0443 | 2 | 2 |
75,513 | 2.57636 | 1.56042 | 1.05038 | 5.3754 | 83.3 | -0.2143 | -0.0422 | 0.1721 | 1,144.9432 | 0.149107 | -401.982828 | -401.974353 | -401.973409 | -402.015825 | 32 | CC1=CCNC=CC1=O | CC1=CCNC=CC1=O | true | CC1CCCCCC1C | O=C1C=CCNC=C1 | 123.155 | 35.9067 | 0.6187 | 2 | 1 |
11,825 | 3.09658 | 1.82386 | 1.45347 | 1.0771 | 71.48 | -0.237 | 0.0691 | 0.306 | 937.0555 | 0.165091 | -365.021433 | -365.013171 | -365.012227 | -365.053862 | 31.521 | CC1C(O)CC11CN1 | CC1C(O)CC12CN2 | false | CC1CC2(CC2)C1C | C1CC2(C1)CN2 | 113.16 | 30.5215 | -0.2709 | 2 | 2 |
49,349 | 2.37943 | 1.86062 | 1.0511 | 3.9131 | 57.04 | -0.2893 | -0.0632 | 0.2261 | 1,015.4423 | 0.077364 | -509.852071 | -509.84463 | -509.843686 | -509.884631 | 25.893 | O=CN1C(=O)COC1=O | O=CN1C(=O)COC1=O | true | CCC1C(C)CCC1C | O=C1COC(=O)N1 | 129.071 | 24.258 | -0.8784 | 4 | 0 |
107,749 | 2.79334 | 1.39989 | 1.24112 | 1.7296 | 82.1 | -0.2222 | 0.0795 | 0.3017 | 1,147.0141 | 0.181559 | -387.039556 | -387.030748 | -387.029804 | -387.072846 | 33.993 | CCC12CC3C(O1)C23C | CCC12CC3C(O1)C32C | false | CCC12CC3C(C1)C32C | C1C2OC3C1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
33,761 | 2.45211 | 1.65363 | 1.27245 | 4.5016 | 74.59 | -0.2598 | -0.0093 | 0.2505 | 1,021.5111 | 0.12378 | -400.663604 | -400.656093 | -400.655149 | -400.695549 | 29.205 | N#CC12CC(O1)C21CC1 | N#CC12CC(O1)C21CC1 | true | CCC12CC(C1)C21CC1 | C1C2OC1C21CC1 | 121.139 | 29.501 | 0.83148 | 2 | 0 |
66,290 | 2.06399 | 1.53366 | 1.30491 | 2.6729 | 75.71 | -0.2448 | -0.0438 | 0.2009 | 1,101.4795 | 0.157988 | -423.077056 | -423.068008 | -423.067064 | -423.111212 | 33.251 | CC1(CCCC1=O)C=O | CC1(C=O)CCCC1=O | false | CCC1(C)CCCC1C | O=C1CCCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
91,904 | 2.31949 | 1.52907 | 1.00901 | 1.86 | 84.76 | -0.2343 | 0.0092 | 0.2434 | 1,241.4625 | 0.182672 | -387.094874 | -387.086106 | -387.085162 | -387.128105 | 33.914 | CC1CC2OC2C(C)=C1 | CC1=CC(C)CC2OC12 | false | CC1CC(C)C2CC2C1 | C1=CC2OC2CC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
61,284 | 2.16816 | 1.08859 | 0.83257 | 4.1807 | 73.26 | -0.2561 | 0.0291 | 0.2853 | 1,405.7456 | 0.147101 | -435.328701 | -435.318633 | -435.317688 | -435.364866 | 35.82 | CC(CC#N)NC(N)=O | CC(CC#N)NC(N)=O | true | CCCC(C)CC(C)C | 127.147 | 32.4111 | -0.04312 | 2 | 2 | |
93,651 | 2.41099 | 1.43455 | 1.15545 | 2.6512 | 77.83 | -0.2462 | -0.0263 | 0.2199 | 1,169.1486 | 0.181432 | -424.268098 | -424.258642 | -424.257698 | -424.301937 | 36.195 | CC1(C)CCC(O)C1=O | CC1(C)CCC(O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
97,196 | 3.5154 | 1.11822 | 0.8733 | 4.5446 | 87.88 | -0.1981 | -0.0011 | 0.197 | 1,336.4484 | 0.16032 | -419.233766 | -419.224756 | -419.223812 | -419.267733 | 33.623 | CN=C1OCCC(N)=C1 | CN=C1C=C(N)CCO1 | false | CCC1CCCC(C)C1 | N=C1C=CCCO1 | 126.159 | 36.1984 | 0.2776 | 3 | 1 |
93,014 | 2.77447 | 1.31992 | 0.99795 | 1.184 | 85.62 | -0.2247 | 0.0261 | 0.2508 | 1,237.8815 | 0.183884 | -387.095734 | -387.08737 | -387.086426 | -387.128321 | 33.675 | OC1CC=CC2(CC2)C1 | OC1CC=CC2(CC2)C1 | true | CC1CCCC2(CC2)C1 | C1=CC2(CCC1)CC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
36,988 | 5.84377 | 0.66926 | 0.63071 | 2.4624 | 84.15 | -0.2435 | 0.0781 | 0.3216 | 1,822.1179 | 0.194595 | -404.298155 | -404.288909 | -404.287964 | -404.333591 | 33.939 | C(OC1CCC1)C1CN1 | C1CC(OCC2CN2)C1 | false | C1CC(CCC2CC2)C1 | C1CC(OCC2CN2)C1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
68,289 | 2.71192 | 1.45268 | 1.33591 | 1.9542 | 82.35 | -0.241 | 0.0762 | 0.3172 | 1,087.0728 | 0.18271 | -387.022663 | -387.014432 | -387.013488 | -387.05537 | 32.244 | CC12CC(C1)C21COC1 | CC12CC(C1)C21COC1 | true | CC12CC(C1)C21CCC1 | C1C2CC1C21COC1 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
47,141 | 3.03216 | 1.25098 | 0.94995 | 2.719 | 76.28 | -0.2415 | -0.0469 | 0.1946 | 1,222.9835 | 0.136056 | -421.843216 | -421.835159 | -421.834214 | -421.876678 | 29.464 | O=C1CCC=C1C1CO1 | O=C1CCC=C1C1CO1 | true | CC1CCCC1C1CC1 | O=C1CCC=C1C1CO1 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
100,141 | 3.01361 | 0.80533 | 0.75882 | 1.932 | 88.77 | -0.2487 | 0.0622 | 0.3109 | 1,642.4648 | 0.201205 | -388.256581 | -388.245109 | -388.244165 | -388.29346 | 41.722 | COC(C)(C)CCC#C | C#CCCC(C)(C)OC | false | CCCCC(C)(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 |
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