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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
971 | 3.69328 | 3.43506 | 1.79975 | 2.7987 | 56.22 | -0.1912 | 0.0328 | 0.224 | 667.3045 | 0.103236 | -340.681309 | -340.674722 | -340.673778 | -340.711601 | 24.024 | CC1=C(O)N=CN1 | Cc1[nH]cnc1O | false | CC1CCCC1C | c1c[nH]cn1 | 98.105 | 24.9895 | 0.42372 | 2 | 2 |
40,453 | 4.18744 | 1.2122 | 1.06644 | 3.2768 | 67.94 | -0.2587 | 0.071 | 0.3297 | 1,124.7862 | 0.135955 | -458.914111 | -458.906515 | -458.905571 | -458.946643 | 28.494 | C1OC1C12COCC1O2 | C1OC1C12COCC1O2 | true | C1CC2CC2(C2CC2)C1 | C1OC1C12COCC1O2 | 128.127 | 28.163 | -0.447 | 3 | 0 |
30,401 | 4.06576 | 1.19789 | 0.93099 | 4.8014 | 76.08 | -0.2257 | -0.0294 | 0.1963 | 1,206.1924 | 0.113496 | -450.161089 | -450.152873 | -450.151929 | -450.194181 | 29.988 | CN=C1N=COC(N)=N1 | CN=c1ncoc(N)n1 | false | CCC1CCCC(C)C1 | N=c1ncocn1 | 126.119 | 30.1974 | -0.8177 | 5 | 1 |
34,949 | 3.57066 | 1.57773 | 1.36654 | 4.9805 | 75.58 | -0.2494 | 0.0209 | 0.2703 | 952.9894 | 0.139299 | -380.82032 | -380.813869 | -380.812925 | -380.851042 | 26.556 | N#CC1C2CC3C2CN13 | N#CC1C2CC3C2CN13 | true | CCC1C2CC3C1CC23 | C1C2CN3CC2C13 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
109,756 | 2.77235 | 1.12928 | 1.08377 | 5.5128 | 69.22 | -0.2483 | 0.0045 | 0.2528 | 1,202.1157 | 0.147596 | -476.236062 | -476.226837 | -476.225893 | -476.270262 | 34.328 | NC(=O)C1C(O)C1CO | NC(=O)C1C(O)C1CO | true | CCC1C(C)C1C(C)C | C1CC1 | 131.131 | 29.267 | -1.9291 | 3 | 3 |
65,680 | 4.14551 | 1.01168 | 0.95189 | 3.3229 | 69.22 | -0.2509 | -0.0018 | 0.2491 | 1,243.4913 | 0.133811 | -458.930411 | -458.921957 | -458.921013 | -458.963669 | 31.069 | CC1(OC=O)C2COC12 | CC1(OC=O)C2COC21 | false | CCCC1(C)C2CCC21 | C1OC2CC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
123,168 | 7.53249 | 0.42937 | 0.42114 | 1.0264 | 91.47 | -0.2495 | 0.0909 | 0.3404 | 2,659.7069 | 0.227557 | -389.472166 | -389.461105 | -389.46016 | -389.509896 | 39.037 | COCCCCC1CC1 | COCCCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
40,786 | 3.78175 | 1.19155 | 1.00982 | 1.8183 | 75.75 | -0.2347 | 0.0759 | 0.3106 | 1,202.4362 | 0.16171 | -419.149604 | -419.141865 | -419.140921 | -419.1824 | 29.766 | C1NC1C1OCC2NC12 | C1OC(C2CN2)C2NC12 | false | C1CC1C1CCC2CC21 | C1OC(C2CN2)C2NC12 | 126.159 | 32.2424 | -1.3026 | 3 | 2 |
51,716 | 4.37709 | 0.90676 | 0.84488 | 1.7536 | 70.41 | -0.2504 | 0.0169 | 0.2673 | 1,342.7758 | 0.137685 | -455.216578 | -455.208089 | -455.207145 | -455.251648 | 30.55 | O=CNC1CNC(=O)C1 | O=CNC1CNC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCN1 | 128.131 | 30.6144 | -1.3791 | 2 | 2 |
12,279 | 2.98799 | 1.59371 | 1.31207 | 1.923 | 63.54 | -0.2525 | 0.0452 | 0.2977 | 996.6159 | 0.152615 | -422.051372 | -422.042668 | -422.041724 | -422.084879 | 31.693 | CC1OC(CO)C1O | CC1OC(CO)C1O | true | CCC1CC(C)C1C | C1COC1 | 118.132 | 27.4276 | -0.8731 | 3 | 2 |
92,062 | 2.85211 | 1.58546 | 1.11408 | 3.3603 | 72.69 | -0.2309 | 0.0239 | 0.2548 | 1,089.79 | 0.14848 | -439.106173 | -439.098119 | -439.097175 | -439.138783 | 31.122 | CC1OC2CC2NC1=O | CC1OC2CC2NC1=O | true | CC1CC2CC2CC1C | O=C1COC2CC2N1 | 127.143 | 30.8827 | -0.3378 | 2 | 1 |
76,986 | 2.76777 | 1.36307 | 1.14535 | 2.6714 | 83.14 | -0.2346 | -0.0187 | 0.2159 | 1,169.5892 | 0.180759 | -387.078988 | -387.069551 | -387.068607 | -387.113116 | 35.236 | CC1C(C=O)C2CC12C | CC1C(C=O)C2CC12C | true | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
115,174 | 2.55217 | 1.37412 | 1.05056 | 5.0374 | 71.84 | -0.261 | 0.0165 | 0.2775 | 1,194.4987 | 0.158551 | -460.202235 | -460.193089 | -460.192145 | -460.23647 | 32.927 | COC1COC(=O)C1C | COC1COC(=O)C1C | true | CCC1CCC(C)C1C | O=C1CCCO1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
17,635 | 2.92197 | 1.51595 | 1.18704 | 2.5557 | 75.33 | -0.2361 | -0.0075 | 0.2286 | 1,098.534 | 0.174814 | -349.018237 | -349.008857 | -349.007913 | -349.052947 | 33.718 | CC(C1CC1)C(C)=O | CC(=O)C(C)C1CC1 | false | CC(C)C(C)C1CC1 | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
132,482 | 3.26707 | 1.4263 | 0.99285 | 1.5403 | 62.29 | -0.2283 | -0.0484 | 0.1799 | 1,049.7688 | 0.077436 | -513.934842 | -513.927749 | -513.926805 | -513.966565 | 26.664 | OC1=CN=C(F)OC1=N | N=c1oc(F)ncc1O | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
115,539 | 2.5656 | 1.09194 | 1.0246 | 3.1318 | 79.84 | -0.2659 | 0.0227 | 0.2886 | 1,309.6443 | 0.169667 | -403.15372 | -403.143989 | -403.143045 | -403.188485 | 35.243 | CCC1OCC1(C)C#N | CCC1OCC1(C)C#N | true | CCC1CCC1(C)CC | C1COC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
28,656 | 5.95295 | 1.03992 | 0.88545 | 1.1199 | 85 | -0.2189 | -0.035 | 0.1839 | 1,226.6087 | 0.102514 | -395.76786 | -395.760118 | -395.759173 | -395.799933 | 29.457 | NC1=NC=C(C=N1)C#C | C#Cc1cnc(N)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 119.127 | 34.3794 | 0.0401 | 3 | 1 |
91,408 | 2.54565 | 1.66287 | 1.23468 | 2.9661 | 81.58 | -0.2315 | -0.0052 | 0.2263 | 1,090.0712 | 0.184667 | -387.118025 | -387.110039 | -387.109095 | -387.150418 | 31.907 | CC1CC2CC(C2)C1=O | CC1CC2CC(C2)C1=O | true | CC1CC2CC(C2)C1C | O=C1CCC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
77,464 | 1.8832 | 1.43252 | 1.33196 | 0.2296 | 93.75 | -0.2307 | 0.0812 | 0.3119 | 1,247.6056 | 0.227232 | -352.346647 | -352.336121 | -352.335177 | -352.381003 | 40.294 | CC1C2(C)CC(C)C12C | CC1CC2(C)C(C)C12C | false | CC1CC2(C)C(C)C12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
60,504 | 3.23698 | 1.00218 | 0.87464 | 2.1026 | 70.15 | -0.2826 | -0.0925 | 0.19 | 1,310.7966 | 0.121719 | -437.87939 | -437.870051 | -437.869107 | -437.914784 | 32.128 | CC(C1CO1)C(=O)C#N | CC(C(=O)C#N)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
117,758 | 2.50776 | 0.96297 | 0.84149 | 3.4712 | 79.02 | -0.2573 | 0.0298 | 0.2871 | 1,479.3476 | 0.18068 | -420.411792 | -420.40071 | -420.399766 | -420.448024 | 39.53 | CCC(N)(CCO)C#N | CCC(N)(C#N)CCO | false | CCCC(C)(CC)CC | 128.175 | 34.5252 | -0.00012 | 3 | 2 | |
90,362 | 2.32263 | 1.5406 | 1.31549 | 2.9839 | 80.3 | -0.255 | 0.0293 | 0.2843 | 1,103.1184 | 0.170447 | -403.150457 | -403.141709 | -403.140765 | -403.18359 | 33.664 | CC1CC2C(=N)OC12C | CC1CC2C(=N)OC12C | true | CC1CC2(C)C(C)CC12 | N=C1OC2CCC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
50,498 | 4.50509 | 0.85332 | 0.76142 | 2.0282 | 74.64 | -0.2578 | -0.0384 | 0.2194 | 1,423.2889 | 0.137137 | -418.025693 | -418.017185 | -418.01624 | -418.060308 | 30.415 | O=CC1CNC(C1)C#N | N#CC1CC(C=O)CN1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
5,548 | 3.37305 | 1.97345 | 1.3133 | 2.8232 | 60.78 | -0.1917 | 0.0139 | 0.2055 | 897.3822 | 0.107735 | -415.86885 | -415.861167 | -415.860223 | -415.901185 | 27.161 | COC1=C(N)N=CO1 | COc1ocnc1N | false | CCC1CCCC1C | c1cocn1 | 114.104 | 27.4674 | 0.2654 | 4 | 1 |
128,912 | 7.02849 | 0.74147 | 0.69393 | 6.6718 | 71.22 | -0.2758 | -0.0055 | 0.2703 | 1,517.3854 | 0.115296 | -413.035021 | -413.02706 | -413.026116 | -413.069026 | 27.878 | N#CCCC1=NNC=N1 | N#CCCc1nc[nH]n1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 122.131 | 30.3167 | 0.26088 | 3 | 1 |
76,622 | 2.4576 | 1.52548 | 1.22742 | 3.0327 | 70.74 | -0.2368 | 0.0702 | 0.307 | 1,086.1693 | 0.157754 | -460.118897 | -460.1101 | -460.109156 | -460.152186 | 34.107 | CC1(CO1)C1C(O)C1O | CC1(C2C(O)C2O)CO1 | false | CC1C(C)C1C1(C)CC1 | C1CC1C1CO1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
89,704 | 3.14247 | 1.2406 | 1.0769 | 2.8384 | 82.93 | -0.2453 | -0.0239 | 0.2214 | 1,201.9829 | 0.18345 | -387.098286 | -387.089984 | -387.08904 | -387.131143 | 32.582 | CC1CC2(CC1C2)C=O | CC1CC2(C=O)CC1C2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
122,263 | 2.83043 | 0.82932 | 0.70715 | 4.9601 | 73.25 | -0.2733 | 0.0036 | 0.2769 | 1,590.43 | 0.145526 | -439.066264 | -439.056446 | -439.055502 | -439.102121 | 34.231 | OCCCC1(CO1)C#N | N#CC1(CCCO)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 127.143 | 30.6158 | 0.05148 | 3 | 1 |
65,147 | 3.96762 | 1.01531 | 0.99485 | 2.9019 | 77.25 | -0.2555 | 0.0282 | 0.2836 | 1,268.2297 | 0.159382 | -419.184081 | -419.175415 | -419.174471 | -419.21796 | 32.694 | CC1(CN1)C1CC(=N)O1 | CC1(C2CC(=N)O2)CN1 | false | CC1CC(C2(C)CC2)C1 | N=C1CC(C2CN2)O1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
80,389 | 2.17915 | 1.58539 | 1.35407 | 0.8455 | 78.58 | -0.2455 | 0.0729 | 0.3184 | 1,101.4186 | 0.180005 | -424.199371 | -424.189654 | -424.18871 | -424.232796 | 37.831 | CC1C2CC(C)(O)C12O | CC1C2CC(C)(O)C12O | true | CC1C2CC(C)(C)C12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
47,462 | 2.78377 | 1.21985 | 0.96266 | 3.5113 | 78.39 | -0.2424 | 0.0252 | 0.2676 | 1,248.7053 | 0.148056 | -401.962408 | -401.953641 | -401.952697 | -401.996556 | 32.084 | O=C1CCCN1CC#C | C#CCN1CCCC1=O | false | CCCC1CCCC1C | O=C1CCCN1 | 123.155 | 34.647 | 0.242 | 1 | 0 |
1,432 | 7.74358 | 1.14878 | 1.01918 | 3.4237 | 68.17 | -0.2525 | -0.0431 | 0.2094 | 1,147.9697 | 0.121957 | -308.519863 | -308.511019 | -308.510074 | -308.55588 | 28.716 | CCC(=O)C#CC | CC#CC(=O)CC | false | CCCC(C)CC | 96.129 | 28.748 | 0.9888 | 1 | 0 | |
98,471 | 2.31724 | 1.2646 | 1.02426 | 2.0976 | 76.35 | -0.2441 | 0.0216 | 0.2657 | 1,285.7099 | 0.169225 | -440.306305 | -440.296095 | -440.295151 | -440.342027 | 36.131 | CCC1(CO1)C(=O)NC | CCC1(C(=O)NC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
24,347 | 3.35827 | 1.46324 | 1.06339 | 1.1959 | 80.61 | -0.2103 | 0.0223 | 0.2326 | 1,123.7011 | 0.16327 | -385.942982 | -385.935879 | -385.934935 | -385.974434 | 28.865 | C1CCC2=COC=C2C1 | c1occ2c1CCCC2 | false | C1CCC2CCCC2C1 | c1occ2c1CCCC2 | 122.167 | 35.35 | 2.1584 | 1 | 0 |
64,885 | 4.26738 | 0.89223 | 0.86397 | 2.6104 | 68.85 | -0.2539 | -0.0568 | 0.1971 | 1,328.9312 | 0.122391 | -475.033877 | -475.025073 | -475.024129 | -475.068477 | 31.042 | OC1(CN(C1)C=O)C=O | O=CN1CC(O)(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 129.115 | 28.6508 | -1.6116 | 3 | 1 |
128,343 | 2.75161 | 1.56389 | 1.0034 | 1.2631 | 81.02 | -0.1947 | -0.0322 | 0.1625 | 1,132.9878 | 0.126812 | -430.236873 | -430.228538 | -430.227593 | -430.270337 | 30.349 | CNC1=NNN=CC1=N | CNc1n[nH]ncc1=N | false | CCC1CCCCC1C | N=c1cn[nH]nc1 | 125.135 | 31.7841 | -0.67413 | 4 | 3 |
5,247 | 6.56802 | 1.06047 | 0.98302 | 2.3247 | 66.96 | -0.2177 | 0.0313 | 0.249 | 1,165.3907 | 0.132451 | -379.956679 | -379.948927 | -379.947983 | -379.989978 | 27.782 | OCCC1=NC=CN1 | OCCc1ncc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 112.132 | 29.3775 | -0.0555 | 2 | 2 |
42,616 | 2.66127 | 2.19927 | 1.48748 | 6.2321 | 61.69 | -0.2577 | -0.0347 | 0.223 | 838.3188 | 0.090754 | -452.750076 | -452.74375 | -452.742806 | -452.780842 | 24.873 | O=C1C2C3NC(=O)N1C23 | O=C1NC2C3C(=O)N1C23 | false | CC1CC2C3C(C)C1C23 | O=C1NC2C3C(=O)N1C23 | 124.099 | 26.4437 | -1.0812 | 2 | 1 |
98,224 | 3.21808 | 1.08206 | 0.82213 | 2.2758 | 74.11 | -0.2633 | -0.0064 | 0.2569 | 1,387.9197 | 0.158069 | -456.427598 | -456.417464 | -456.41652 | -456.463268 | 36.147 | CCC(=O)N(C)C(N)=O | CCC(=O)N(C)C(N)=O | true | CCC(C)C(C)C(C)C | 130.147 | 32.6444 | -0.0665 | 2 | 1 | |
7,068 | 2.10081 | 1.86531 | 1.04548 | 3.3572 | 72.25 | -0.2532 | 0.0281 | 0.2813 | 1,120.299 | 0.139226 | -363.830593 | -363.82133 | -363.820385 | -363.86507 | 32.622 | CC(CC#C)OC=N | C#CCC(C)OC=N | false | CCCC(C)CCC | 111.144 | 32.7807 | 1.02187 | 2 | 1 | |
21,764 | 2.39403 | 1.24458 | 0.81887 | 0.7387 | 57.25 | -0.2592 | -0.0798 | 0.1794 | 1,199.8234 | 0.033197 | -445.56185 | -445.553116 | -445.552172 | -445.600531 | 24.741 | O1N=NC2=C1ON=N2 | n1nc2nnoc2o1 | false | C1CC2CCCC2C1 | n1nc2nnoc2o1 | 112.048 | 19.66 | -0.3942 | 6 | 0 |
123,119 | 2.87098 | 0.8294 | 0.7066 | 3.3745 | 77.1 | -0.2306 | -0.0114 | 0.2192 | 1,650.3923 | 0.178469 | -461.357124 | -461.346123 | -461.345179 | -461.394863 | 37.481 | COCCOCC(C)=O | COCCOCC(C)=O | true | CCCCCCC(C)C | 132.159 | 33.376 | 0.2384 | 3 | 0 | |
99,348 | 7.48515 | 0.58146 | 0.54505 | 5.6768 | 71.44 | -0.2637 | 0.0279 | 0.2915 | 1,935.8547 | 0.134649 | -455.202302 | -455.191949 | -455.191005 | -455.240244 | 33.842 | CNC(=O)OCCC#N | CNC(=O)OCCC#N | true | CCCCCC(C)CC | 128.131 | 30.6377 | 0.25608 | 3 | 1 | |
81,062 | 2.51978 | 1.62014 | 1.18153 | 6.5874 | 69.19 | -0.2523 | 0.0078 | 0.26 | 1,047.2503 | 0.137764 | -455.097082 | -455.089239 | -455.088295 | -455.129595 | 30.306 | [NH3+]C1C2CC1(N2)C([O-])=O | [NH3+]C1C2CC1(C(=O)[O-])N2 | false | CC(C)C12CC(C1)C2C | C1C2CC1N2 | 128.131 | 25.9548 | -3.5389 | 3 | 2 |
94,317 | 2.45587 | 1.34678 | 1.06767 | 1.2068 | 86.34 | -0.2401 | 0.0709 | 0.3111 | 1,257.0516 | 0.203825 | -388.272714 | -388.262757 | -388.261813 | -388.307052 | 38.356 | CC1CCC11CC1(C)O | CC1CCC12CC2(C)O | false | CC1CCC12CC2(C)C | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
81,464 | 2.95424 | 1.5756 | 1.43265 | 1.9225 | 73.25 | -0.2531 | 0.0763 | 0.3294 | 982.8694 | 0.161506 | -422.999221 | -422.992086 | -422.991142 | -423.030266 | 29.676 | OC1C2CC1C1OC1C2 | OC1C2CC3OC3C1C2 | false | CC1C2CC3CC3C1C2 | C1C2CC1C1OC1C2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
24,147 | 5.15313 | 0.8974 | 0.79862 | 1.3938 | 76.5 | -0.2376 | 0.0087 | 0.2463 | 1,415.2704 | 0.149241 | -401.967361 | -401.959461 | -401.958517 | -402.000911 | 29.449 | C(C1CC1)C1=COC=N1 | c1nc(CC2CC2)co1 | false | C1CCC(CC2CC2)C1 | c1nc(CC2CC2)co1 | 123.155 | 32.931 | 1.6271 | 2 | 0 |
9,145 | 4.69943 | 0.7413 | 0.68581 | 0.0846 | 88.54 | -0.2386 | 0.0599 | 0.2985 | 1,767.8689 | 0.198128 | -313.061291 | -313.050647 | -313.049703 | -313.098145 | 37.182 | CCC#CC(C)CC | CCC#CC(C)CC | true | CCCCC(C)CC | 110.2 | 37.522 | 2.4459 | 0 | 0 | |
2,326 | 5.88358 | 1.42951 | 1.34108 | 3.195 | 57.96 | -0.2436 | -0.0163 | 0.2274 | 900.9011 | 0.123081 | -345.640072 | -345.632412 | -345.631468 | -345.672881 | 26.687 | OC1CC1CC=O | O=CCC1CC1O | false | CCCC1CC1C | C1CC1 | 100.117 | 24.7948 | -0.0438 | 2 | 1 |
107,759 | 3.4495 | 1.3486 | 1.30224 | 1.7954 | 83.4 | -0.2309 | 0.077 | 0.3079 | 1,103.55 | 0.197406 | -367.218741 | -367.21108 | -367.210136 | -367.250659 | 31.578 | CCC12CC3C(C1)N3C2 | CCC12CC3C(C1)N3C2 | true | CCC12CC3C(C1)C3C2 | C1C2CC3C1N3C2 | 123.199 | 36.24 | 1.243 | 1 | 0 |
114,079 | 3.30716 | 1.12926 | 1.01999 | 1.5236 | 85.39 | -0.2393 | 0.0892 | 0.3285 | 1,315.4022 | 0.206137 | -388.289567 | -388.280647 | -388.279702 | -388.322814 | 35.232 | CCC1CC2(C)CC1O2 | CCC1CC2(C)CC1O2 | true | CCC1CC2(C)CC1C2 | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
11,289 | 3.86262 | 1.43373 | 1.2709 | 1.835 | 73.12 | -0.2503 | 0.0414 | 0.2917 | 1,026.8203 | 0.153259 | -347.777624 | -347.769364 | -347.76842 | -347.81071 | 30.527 | CC1COC(C1)C#C | C#CC1CC(C)CO1 | false | CCC1CCC(C)C1 | C1CCOC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
4,988 | 3.40431 | 2.2483 | 1.35405 | 2.339 | 67.07 | -0.2064 | 0.0084 | 0.2148 | 845.2532 | 0.108805 | -382.610925 | -382.604211 | -382.603267 | -382.641387 | 26.49 | OC1=CC=CC=C1O | Oc1ccccc1O | false | CC1CCCCC1C | c1ccccc1 | 110.112 | 29.7716 | 1.0978 | 2 | 2 |
69,041 | 3.07709 | 1.36776 | 1.11054 | 1.7221 | 68.6 | -0.2586 | -0.066 | 0.1926 | 1,074.8695 | 0.109013 | -457.751046 | -457.74252 | -457.741576 | -457.784441 | 30.606 | CC12OC1(CC2=O)C=O | CC12OC1(C=O)CC2=O | false | CCC12CC(C)C1(C)C2 | O=C1CC2OC12 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
18,122 | 4.45957 | 1.97034 | 1.46887 | 1.8697 | 66.37 | -0.2394 | 0.003 | 0.2424 | 835.4536 | 0.132638 | -383.730092 | -383.723647 | -383.722703 | -383.760811 | 24.519 | C1OC2COCC2=C1 | C1=C2COCC2OC1 | false | C1CC2CCCC2C1 | C1=C2COCC2OC1 | 112.128 | 28.642 | 0.3418 | 2 | 0 |
4,703 | 6.89695 | 1.34935 | 1.12856 | 4.0721 | 61.29 | -0.2351 | -0.0276 | 0.2075 | 938.1631 | 0.0747 | -393.640069 | -393.633629 | -393.632685 | -393.670711 | 23.63 | OC1=NC=C(N1)C#N | N#Cc1cnc(O)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 109.088 | 24.9675 | -0.01302 | 3 | 2 |
78,805 | 1.85739 | 1.82644 | 1.75148 | 1.4934 | 78.11 | -0.2452 | 0.0616 | 0.3068 | 1,007.6453 | 0.170348 | -403.098656 | -403.089908 | -403.088964 | -403.13135 | 33.842 | CC1C2C3C(O)C1(C)N23 | CC1C2C3C(O)C1(C)N23 | true | CC1C2C3C(C)C1(C)C23 | C1C2CC3C1N23 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
50,275 | 2.16488 | 1.51966 | 1.05002 | 3.1811 | 77.48 | -0.2279 | -0.0345 | 0.1933 | 1,143.4396 | 0.122374 | -400.667833 | -400.659381 | -400.658436 | -400.701386 | 31.528 | O=CC1NC2CC12C#C | C#CC12CC1NC2C=O | false | CCC1CC2CC12CC | C1NC2CC12 | 121.139 | 32.6587 | -0.451 | 2 | 1 |
91,396 | 2.42662 | 1.68515 | 1.49366 | 1.1227 | 75.2 | -0.2098 | -0.0086 | 0.2012 | 993.3078 | 0.161483 | -419.180112 | -419.172308 | -419.171364 | -419.212219 | 30.541 | CN1CC2NC(C1)C2=O | CN1CC2NC(C1)C2=O | true | CC1CC2CC(C1)C2C | O=C1C2CNCC1N2 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
22,395 | 6.2527 | 0.70105 | 0.65113 | 3.5388 | 77.46 | -0.2539 | -0.0076 | 0.2463 | 1,624.3081 | 0.134784 | -417.971146 | -417.962119 | -417.961175 | -418.006213 | 32.45 | ON=C1CC(CC#N)C1 | N#CCC1CC(=NO)C1 | false | CCCC1CC(CC)C1 | N=C1CCC1 | 124.143 | 32.1755 | 1.14028 | 3 | 1 |
75,198 | 2.49376 | 1.60421 | 1.1864 | 1.2679 | 84.46 | -0.2176 | 0.028 | 0.2455 | 1,136.6247 | 0.181056 | -387.099755 | -387.090417 | -387.089473 | -387.13296 | 36.268 | CC1=CCC2(C)CC12O | CC1=CCC2(C)CC12O | true | CC1CCC2(C)CC12C | C1=CC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
10,696 | 2.77449 | 1.56179 | 1.42019 | 2.8065 | 75.25 | -0.2459 | -0.021 | 0.2249 | 1,026.6079 | 0.175027 | -349.013648 | -349.004539 | -349.003595 | -349.047062 | 33.637 | CC(C)C1(CC1)C=O | CC(C)C1(C=O)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
55,562 | 5.22205 | 0.79088 | 0.69271 | 5.0777 | 68.16 | -0.2824 | -0.0404 | 0.242 | 1,536.5636 | 0.109906 | -453.996932 | -453.987418 | -453.986474 | -454.033041 | 32.12 | CC(=N)OC(=O)CC#N | CC(=N)OC(=O)CC#N | true | CCCC(C)CC(C)C | 126.115 | 29.7227 | 0.44045 | 4 | 1 | |
125,952 | 2.89063 | 1.73144 | 1.14098 | 5.2195 | 77.23 | -0.2447 | 0.0119 | 0.2566 | 1,060.2951 | 0.151192 | -398.149405 | -398.142031 | -398.141087 | -398.181317 | 28.369 | CC1CCC2=CN=NN12 | CC1CCc2cnnn21 | false | CC1CCC2CCCC12 | c1nnn2c1CCC2 | 123.159 | 33.054 | 0.7853 | 3 | 0 |
126,587 | 5.43932 | 0.68205 | 0.65476 | 2.1808 | 77.87 | -0.2829 | -0.021 | 0.2619 | 1,753.6993 | 0.159713 | -419.224664 | -419.215636 | -419.214692 | -419.26041 | 31.62 | CCCCC1=NC=NO1 | CCCCc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 126.159 | 32.91 | 1.4122 | 3 | 0 |
17,668 | 3.85032 | 1.44823 | 1.26627 | 2.1258 | 71.28 | -0.2381 | 0.075 | 0.3131 | 1,020.7466 | 0.164707 | -365.013863 | -365.005321 | -365.004377 | -365.046694 | 32.256 | CC1(CC1O)C1CN1 | CC1(C2CN2)CC1O | false | CC1CC1(C)C1CC1 | C1CC1C1CN1 | 113.16 | 30.5215 | -0.2709 | 2 | 2 |
56,762 | 2.81369 | 1.2853 | 1.03862 | 3.7869 | 82.73 | -0.2633 | 0.0363 | 0.2996 | 1,215.8364 | 0.171212 | -366.006166 | -365.997307 | -365.996362 | -366.039921 | 33.436 | CC(C#N)C12CC1CC2 | CC(C#N)C12CCC1C2 | false | CCC(C)C12CCC1C2 | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
111,885 | 2.6673 | 1.29337 | 1.19532 | 1.7975 | 74.33 | -0.221 | 0.0583 | 0.2792 | 1,145.3007 | 0.172735 | -440.23977 | -440.231369 | -440.230425 | -440.272919 | 32.077 | OCC1C2COCCN12 | OCC1C2COCCN12 | true | CCC1C2CCCCC12 | C1CN2CC2CO1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
76,760 | 2.20336 | 1.53221 | 1.34605 | 2.0979 | 77.05 | -0.2448 | 0.0553 | 0.3001 | 1,095.2783 | 0.181316 | -424.196999 | -424.18766 | -424.186716 | -424.230572 | 36.066 | CC1C(O)C2CCC12O | CC1C(O)C2CCC12O | true | CC1C(C)C2(C)CCC12 | C1CC2CCC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
6,464 | 3.76395 | 1.36236 | 1.2427 | 4.0187 | 72.11 | -0.2439 | 0.0391 | 0.2831 | 1,063.229 | 0.164274 | -365.099941 | -365.091185 | -365.09024 | -365.13318 | 32.703 | CCC1(C)CC(=O)N1 | CCC1(C)CC(=O)N1 | true | CCC1(C)CC(C)C1 | O=C1CCN1 | 113.16 | 31.4557 | 0.675 | 1 | 1 |
61,970 | 2.8574 | 0.88129 | 0.73507 | 2.152 | 75.38 | -0.2649 | 0.0254 | 0.2904 | 1,553.4495 | 0.144076 | -439.051779 | -439.041265 | -439.040321 | -439.088523 | 36.692 | CC(=N)OCC(O)C#C | C#CC(O)COC(C)=N | false | CCC(C)CCC(C)C | 127.143 | 34.1925 | -0.00573 | 3 | 2 | |
42,510 | 3.5744 | 1.14324 | 0.97917 | 5.0454 | 73.2 | -0.2698 | -0.0579 | 0.2119 | 1,178.6357 | 0.1126 | -416.797303 | -416.789256 | -416.788312 | -416.830538 | 29.2 | O=C1C(CC11CN1)C#N | N#CC1CC2(CN2)C1=O | false | CCC1CC2(CC2)C1C | O=C1CCC12CN2 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
1,221 | 7.3163 | 1.32736 | 1.13923 | 2.8014 | 55.73 | -0.2515 | -0.0323 | 0.2192 | 979.7722 | 0.111338 | -361.762744 | -361.754629 | -361.753685 | -361.797253 | 26.522 | CC(=O)CNC=O | CC(=O)CNC=O | true | CCCCC(C)C | 101.105 | 24.7477 | -0.6786 | 2 | 1 | |
117,173 | 2.629 | 0.89274 | 0.69607 | 1.8395 | 80.66 | -0.2595 | 0.0337 | 0.2932 | 1,688.1626 | 0.19201 | -441.501924 | -441.490932 | -441.489988 | -441.53875 | 39.072 | CCOC(=N)C(O)CC | CCOC(=N)C(O)CC | true | CCCC(C)C(C)CC | 131.175 | 35.6505 | 0.77107 | 3 | 2 | |
96,320 | 2.2509 | 1.6185 | 0.99522 | 1.198 | 74.35 | -0.2255 | 0.0402 | 0.2658 | 1,194.3978 | 0.160614 | -456.360097 | -456.351425 | -456.350481 | -456.393277 | 33.173 | CC1COCOC(N)=N1 | CC1COCOC(N)=N1 | true | CC1CCCCC(C)C1 | C1=NCCOCO1 | 130.147 | 32.9884 | -0.3061 | 4 | 1 |
69,039 | 2.91566 | 1.39955 | 1.16478 | 1.9125 | 67.36 | -0.2759 | -0.0597 | 0.2163 | 1,054.4501 | 0.110189 | -457.774952 | -457.766605 | -457.765661 | -457.808118 | 30.022 | CC12CC1(OC2=O)C=O | CC12CC1(C=O)OC2=O | false | CCC12CC(C)C1(C)C2 | O=C1OC2CC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
69,639 | 3.88369 | 1.15983 | 1.1377 | 4.1807 | 75.59 | -0.2134 | -0.0352 | 0.1782 | 1,132.0726 | 0.134608 | -417.912682 | -417.904625 | -417.90368 | -417.945041 | 30.969 | CC12NC1C1(NC21)C=O | CC12NC1C1(C=O)NC21 | false | CCC12CC1C1(C)CC12 | N1C2C1C1NC21 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
63,787 | 3.41768 | 1.28364 | 1.22636 | 4.1157 | 77.49 | -0.2327 | 0.0207 | 0.2533 | 1,110.2704 | 0.15857 | -419.183046 | -419.174467 | -419.173523 | -419.215819 | 33.351 | CC1(C)OC2C1NC2=N | CC1(C)OC2C(=N)NC21 | false | CC1CC2C1CC2(C)C | N=C1NC2COC12 | 126.159 | 33.6024 | 0.11287 | 2 | 2 |
30,874 | 2.57889 | 1.29206 | 0.90896 | 1.8954 | 77.18 | -0.1622 | 0.061 | 0.2232 | 1,285.4478 | 0.147583 | -435.2712 | -435.261122 | -435.260177 | -435.306646 | 35.806 | COC1=C(N)C=C(N)N1 | COc1[nH]c(N)cc1N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 127.147 | 36.1695 | 0.1877 | 3 | 3 |
2,865 | 6.43407 | 1.28358 | 1.1769 | 2.6042 | 61.24 | -0.2571 | 0.0737 | 0.3308 | 1,006.2633 | 0.147351 | -346.821661 | -346.813376 | -346.812432 | -346.854519 | 29.163 | OCC1CC1CO | OCC1CC1CO | true | CCC1CC1CC | C1CC1 | 102.133 | 25.7686 | -0.3929 | 2 | 2 |
37,293 | 3.18258 | 1.76964 | 1.65451 | 2.5954 | 73.27 | -0.2227 | 0.0449 | 0.2676 | 889.9865 | 0.150107 | -401.826762 | -401.820373 | -401.819429 | -401.857215 | 26.904 | C1C2C3C4COC4C3N12 | C1OC2C1C1C3CN3C21 | false | C1CC2C1C1C3CC3C21 | C1OC2C1C1C3CN3C21 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
130,270 | 5.9301 | 0.74822 | 0.69966 | 2.2362 | 72.42 | -0.2279 | 0.0059 | 0.2338 | 1,577.9649 | 0.136235 | -455.138008 | -455.129012 | -455.128067 | -455.172578 | 32.459 | NC1=NOC(CCO)=C1 | Nc1cc(CCO)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 128.131 | 31.7052 | -0.2084 | 4 | 2 |
68,777 | 2.40123 | 1.45899 | 1.33121 | 2.6883 | 71.85 | -0.2213 | 0.0622 | 0.2835 | 1,076.6442 | 0.156123 | -460.12662 | -460.117162 | -460.116218 | -460.159852 | 36.78 | CC1(O)CC2(O)CC12O | CC1(O)CC2(O)CC12O | true | CC1(C)CC2(C)CC12C | C1CC2CC12 | 130.143 | 29.7574 | -0.993 | 3 | 3 |
115,813 | 3.74943 | 1.01809 | 0.90803 | 1.8034 | 78.03 | -0.2502 | 0.0758 | 0.326 | 1,328.4994 | 0.182895 | -424.219121 | -424.210143 | -424.209199 | -424.252498 | 34.992 | OCC1CCC2(O)CC12 | OCC1CCC2(O)CC12 | true | CCC1CCC2(C)CC12 | C1CC2CC2C1 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
22,787 | 2.2945 | 1.32108 | 0.907 | 0.8903 | 80.24 | -0.2407 | 0.0013 | 0.242 | 1,329.6883 | 0.168462 | -440.221718 | -440.21173 | -440.210786 | -440.256763 | 36.184 | COC1CC(C)C1=NO | COC1CC(C)C1=NO | true | CCC1CC(C)C1CC | N=C1CCC1 | 129.159 | 33.7995 | 0.8714 | 3 | 1 |
85,129 | 2.12016 | 1.67114 | 1.13643 | 2.7552 | 82.88 | -0.2316 | -0.0169 | 0.2147 | 1,165.1351 | 0.181804 | -387.095935 | -387.086944 | -387.086 | -387.129953 | 34.071 | CC1CC(=O)C11CCC1 | CC1CC(=O)C12CCC2 | false | CC1CC(C)C12CCC2 | O=C1CCC12CCC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
52,341 | 5.38056 | 0.54423 | 0.517 | 4.7734 | 77.89 | -0.2479 | -0.0292 | 0.2187 | 2,027.721 | 0.13348 | -455.169304 | -455.159425 | -455.158481 | -455.2062 | 32.913 | O=CCCN=CNC=O | O=CCCN=CNC=O | true | CCCCCCCCC | 128.131 | 33.2397 | -0.6503 | 3 | 1 | |
83,135 | 2.00454 | 1.80447 | 1.46324 | 4.2914 | 75.04 | -0.2595 | 0.0134 | 0.2729 | 1,035.4122 | 0.159544 | -423.071362 | -423.062795 | -423.061851 | -423.104182 | 32.392 | CC1C2COC(=O)C12C | CC1C2COC(=O)C12C | true | CC1CCC2C(C)C12C | O=C1OCC2CC12 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
102,295 | 1.77553 | 1.21297 | 0.85941 | 3.3223 | 80.05 | -0.2503 | 0.0196 | 0.2699 | 1,456.1922 | 0.18054 | -420.412336 | -420.401417 | -420.400473 | -420.449163 | 38.678 | CC(C)OC(CN)C#N | CC(C)OC(C#N)CN | false | CCC(CC)CC(C)C | 128.175 | 34.6764 | 0.26228 | 3 | 1 | |
12,501 | 3.51935 | 1.93049 | 1.3692 | 0.6512 | 83.82 | -0.207 | -0.0258 | 0.1812 | 936.0425 | 0.155454 | -310.697128 | -310.689844 | -310.6889 | -310.728224 | 28.644 | CC1=CC=CC=CC1 | CC1=CC=CC=CC1 | true | CC1CCCCCC1 | C1=CC=CCC=C1 | 106.168 | 36.654 | 2.4488 | 0 | 0 |
108,379 | 2.28039 | 1.36563 | 1.08216 | 1.0239 | 89.18 | -0.2378 | 0.0518 | 0.2896 | 1,241.3657 | 0.181437 | -349.902247 | -349.892975 | -349.892031 | -349.936129 | 35.626 | CCC12CCC1C2C#C | C#CC1C2CCC12CC | false | CCC1C2CCC12CC | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
39,938 | 2.865 | 1.57499 | 1.2176 | 1.7195 | 85.18 | -0.2248 | 0.0222 | 0.247 | 1,080.9768 | 0.173743 | -365.988227 | -365.980726 | -365.979781 | -366.020049 | 30.775 | C1NC11C=CCC2CC12 | C1=CC2(CN2)C2CC2C1 | false | C1CC2CC2C2(C1)CC2 | C1=CC2(CN2)C2CC2C1 | 121.183 | 36.0877 | 0.9244 | 1 | 1 |
6,654 | 7.44936 | 0.8144 | 0.74428 | 1.9138 | 67.88 | -0.2698 | 0.0129 | 0.2827 | 1,463.297 | 0.127102 | -383.747084 | -383.737654 | -383.73671 | -383.783093 | 31.591 | CC(=O)OCCC#C | C#CCCOC(C)=O | false | CCCCCC(C)C | 112.128 | 30.083 | 0.5728 | 2 | 0 | |
108,283 | 2.78191 | 1.40979 | 1.09232 | 3.6117 | 73.53 | -0.2589 | 0.0043 | 0.2632 | 1,147.7129 | 0.147118 | -439.059737 | -439.051387 | -439.050443 | -439.092943 | 31.214 | CCC12COC1C(=N)O2 | CCC12COC1C(=N)O2 | true | CCC12CCC1C(C)C2 | N=C1OC2COC12 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
79,493 | 2.32982 | 1.90335 | 1.24002 | 1.2996 | 76.58 | -0.2382 | 0.0146 | 0.2528 | 1,004.9103 | 0.123318 | -400.606284 | -400.59864 | -400.597696 | -400.638172 | 30.043 | OC1C2C3CN2C13C#C | C#CC12C(O)C3C1CN32 | false | CCC12C(C)C3C1CC32 | C1C2C3CN2C13 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
23,968 | 6.21332 | 0.89822 | 0.78477 | 2.2582 | 92.29 | -0.2062 | -0.009 | 0.1972 | 1,363.0758 | 0.100481 | -362.392513 | -362.384412 | -362.383468 | -362.424962 | 31.07 | C#CC1=CC(=CN1)C#C | C#Cc1c[nH]c(C#C)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 115.135 | 36.6627 | 0.9773 | 0 | 1 |
32,025 | 2.9756 | 1.40664 | 0.96105 | 7.5087 | 75.16 | -0.2232 | -0.0435 | 0.1796 | 1,160.7198 | 0.112811 | -454.009089 | -454.000647 | -453.999703 | -454.04313 | 29.821 | CNC1=CC=NC(=O)O1 | CNc1ccnc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
15,383 | 3.78534 | 1.08904 | 0.91924 | 1.661 | 74.86 | -0.2593 | 0.0213 | 0.2806 | 1,291.4356 | 0.151198 | -347.754057 | -347.745064 | -347.74412 | -347.788288 | 32.274 | CCCC1OC1C#C | C#CC1OC1CCC | false | CCCC1CC1CC | C1CO1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
33,072 | 4.2358 | 0.80276 | 0.70964 | 3.2608 | 87.19 | -0.2064 | 0.0386 | 0.245 | 1,673.6044 | 0.18297 | -383.332853 | -383.323043 | -383.322099 | -383.368547 | 35.321 | CCCC1=CNC(C)=N1 | CCCc1c[nH]c(C)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 124.187 | 37.3197 | 1.67062 | 1 | 1 |
113,497 | 3.46274 | 0.97088 | 0.87558 | 2.7784 | 82.01 | -0.2533 | 0.0274 | 0.2807 | 1,408.0215 | 0.170679 | -403.139886 | -403.130838 | -403.129894 | -403.174021 | 33.619 | CCC1CC11COC1=N | CCC1CC12COC2=N | false | CCC1CC12CCC2C | N=C1OCC12CC2 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
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