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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,354 | 2.1482 | 1.31574 | 0.89739 | 4.6693 | 78.53 | -0.2686 | 0.0155 | 0.2841 | 1,292.3502 | 0.13423 | -380.818601 | -380.809108 | -380.808164 | -380.853545 | 34.052 | CC1NC1C(C#C)C#N | C#CC(C#N)C1NC1C | false | CCC(CC)C1CC1C | C1CN1 | 120.155 | 34.3217 | 0.11968 | 2 | 1 |
54,111 | 2.98943 | 1.6637 | 1.21585 | 4.7939 | 65.2 | -0.2712 | 0.0026 | 0.2737 | 988.8804 | 0.125252 | -474.991812 | -474.984756 | -474.983812 | -475.023271 | 28.202 | OC1(C2CC1[NH2+]2)C([O-])=O | O=C([O-])C1(O)C2CC1[NH2+]2 | false | CC(C)C1(C)C2CC1C2 | C1C2CC1[NH2+]2 | 129.115 | 24.0752 | -3.8147 | 3 | 2 |
80,391 | 2.19604 | 1.60121 | 1.32648 | 2.0728 | 78.46 | -0.2252 | 0.0701 | 0.2953 | 1,110.3939 | 0.1795 | -424.189617 | -424.179885 | -424.178941 | -424.223082 | 37.57 | CC1C2OC(C)(C)C12O | CC1C2OC(C)(C)C12O | true | CC1C2CC(C)(C)C12C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
3,910 | 6.30167 | 3.0235 | 2.04319 | 3.1252 | 43.15 | -0.2947 | -0.1404 | 0.1543 | 541.8821 | 0.042699 | -391.391111 | -391.385777 | -391.384833 | -391.421267 | 17.906 | O=C1ON=NC=N1 | O=c1ncnno1 | false | CC1CCCCC1 | O=c1ncnno1 | 99.049 | 18.363 | -1.1752 | 5 | 0 |
64,791 | 4.68468 | 0.64343 | 0.62596 | 4.294 | 80.29 | -0.2658 | -0.0609 | 0.2049 | 1,770.4161 | 0.132316 | -421.785844 | -421.776008 | -421.775064 | -421.822606 | 33.627 | CC1(CC#CC=O)CO1 | CC1(CC#CC=O)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
3,324 | 6.01715 | 1.82011 | 1.64299 | 1.1774 | 63.61 | -0.2509 | 0.0791 | 0.33 | 796.4095 | 0.149039 | -309.679242 | -309.67232 | -309.671376 | -309.710085 | 26.134 | OCC1CC2CC12 | OCC1CC2CC12 | true | CCC1CC2CC12 | C1CC2CC12 | 98.145 | 26.7898 | 0.6347 | 1 | 1 |
122,005 | 2.38246 | 0.67915 | 0.5525 | 1.7348 | 87.26 | -0.2546 | 0.0736 | 0.3283 | 2,116.0195 | 0.22581 | -426.627636 | -426.615707 | -426.614763 | -426.666053 | 41.795 | CCCC(O)COCC | CCCC(O)COCC | true | CCCCC(C)CCC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
8,831 | 3.1237 | 1.55293 | 1.16617 | 2.8521 | 59.9 | -0.2692 | -0.0083 | 0.2609 | 1,016.0887 | 0.103959 | -419.662043 | -419.653132 | -419.652187 | -419.696179 | 30.471 | COC(=O)C(O)C#C | C#CC(O)C(=O)OC | false | CCC(C)C(C)CC | 114.1 | 26.8558 | -0.8465 | 3 | 1 | |
96,648 | 2.40619 | 1.40322 | 0.96745 | 5.5108 | 72.71 | -0.2523 | -0.0134 | 0.2389 | 1,206.5027 | 0.12267 | -434.052491 | -434.043191 | -434.042247 | -434.086834 | 33.32 | CN=C(N)C1(CO1)C#N | CN=C(N)C1(C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 125.131 | 31.8424 | -0.73402 | 3 | 1 |
23,942 | 9.36875 | 0.66663 | 0.62235 | 0.8938 | 94.21 | -0.2218 | -0.0369 | 0.185 | 1,657.1637 | 0.088942 | -382.266257 | -382.258524 | -382.257579 | -382.298984 | 28.654 | C#CC#CC1=COC=C1 | C#CC#Cc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 116.119 | 34.419 | 1.2643 | 1 | 0 |
54,951 | 3.14899 | 1.06585 | 0.95215 | 3.2456 | 71.61 | -0.2714 | -0.0565 | 0.215 | 1,261.9793 | 0.120516 | -437.895586 | -437.886069 | -437.885125 | -437.930349 | 33.313 | CC(=O)C1OC1(C)C#N | CC(=O)C1OC1(C)C#N | true | CCC1(C)CC1C(C)C | C1CO1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
2,146 | 3.85814 | 3.21877 | 1.84763 | 3.0757 | 55.92 | -0.2473 | -0.0559 | 0.1914 | 653.1331 | 0.102496 | -344.484341 | -344.478222 | -344.477278 | -344.514346 | 22.742 | OC1CC=CC1=O | O=C1C=CCC1O | false | CC1CCCC1C | O=C1C=CCC1 | 98.101 | 24.7708 | -0.1237 | 2 | 1 |
85,416 | 2.43487 | 1.38809 | 1.10481 | 3.0603 | 70.85 | -0.2415 | -0.0195 | 0.222 | 1,146.4008 | 0.157037 | -460.194935 | -460.185687 | -460.184742 | -460.228519 | 35.586 | CC1(O)CC(=O)CC1O | CC1(O)CC(=O)CC1O | true | CC1CC(C)C(C)(C)C1 | O=C1CCCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
113,826 | 4.0976 | 0.78918 | 0.72174 | 1.7287 | 84.4 | -0.2478 | 0.0712 | 0.3191 | 1,671.6896 | 0.192905 | -404.308424 | -404.298364 | -404.297419 | -404.344571 | 36.502 | CCC1OC1C1NC1C | CCC1OC1C1NC1C | true | CCC1CC1C1CC1C | C1NC1C1CO1 | 127.187 | 35.3377 | 0.5241 | 2 | 1 |
40,118 | 2.365 | 1.9813 | 1.3037 | 1.5395 | 76.62 | -0.2194 | 0.0217 | 0.2411 | 1,002.1404 | 0.148067 | -401.932235 | -401.924661 | -401.923717 | -401.964812 | 30.096 | C1CC11OC=NC11CC1 | C1=NC2(CC2)C2(CC2)O1 | false | C1CC2(CC2)C2(C1)CC2 | C1=NC2(CC2)C2(CC2)O1 | 123.155 | 33.507 | 1.1101 | 2 | 0 |
97,471 | 16.73278 | 0.37061 | 0.36505 | 0.1549 | 127.46 | -0.2187 | -0.0351 | 0.1836 | 2,962.0326 | 0.133619 | -347.507847 | -347.497224 | -347.49628 | -347.548229 | 35.397 | CCC#CC#CC#CC | CC#CC#CC#CCC | false | CCCCCCCCC | 116.163 | 39.293 | 1.4265 | 0 | 0 | |
44,811 | 2.74731 | 1.53019 | 1.20132 | 3.5988 | 73.03 | -0.2389 | -0.0007 | 0.2382 | 1,054.7425 | 0.137327 | -417.968105 | -417.960376 | -417.959432 | -418.000797 | 29.5 | O=C1NC2CC12C1CN1 | O=C1NC2CC12C1CN1 | true | CC1CC2CC12C1CC1 | O=C1NC2CC12C1CN1 | 124.143 | 30.7714 | -1.1533 | 2 | 2 |
14,341 | 4.67083 | 1.52862 | 1.29936 | 0.3556 | 82.22 | -0.2209 | 0.0246 | 0.2455 | 1,013.7484 | 0.178563 | -311.860093 | -311.85271 | -311.851765 | -311.891441 | 29.438 | CC1CC2CCC2=C1 | CC1C=C2CCC2C1 | false | CC1CC2CCC2C1 | C1=C2CCC2CC1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
85,155 | 2.08357 | 1.74782 | 1.02187 | 0.6596 | 76.12 | -0.2346 | -0.0035 | 0.2312 | 1,164.1681 | 0.148184 | -435.316776 | -435.307809 | -435.306865 | -435.350414 | 33.581 | CC1CC(=O)N1C(N)=N | CC1CC(=O)N1C(=N)N | false | CC(C)C1C(C)CC1C | O=C1CCN1 | 127.147 | 32.8391 | -0.49933 | 2 | 2 |
96,219 | 2.88524 | 1.38171 | 0.97186 | 6.4567 | 79.78 | -0.2159 | -0.0303 | 0.1856 | 1,179.344 | 0.149746 | -439.121448 | -439.113281 | -439.112336 | -439.154131 | 31.311 | OC1CCNC=C1C=O | O=CC1=CNCCC1O | false | CCC1CCCCC1C | C1=CNCCC1 | 127.143 | 32.7735 | -0.5766 | 3 | 2 |
68,217 | 3.61719 | 1.30196 | 1.2357 | 1.5662 | 82.46 | -0.2384 | 0.091 | 0.3294 | 1,126.2987 | 0.182984 | -387.065527 | -387.057543 | -387.056598 | -387.097507 | 32.704 | CC12CC(O1)C1(CC1)C2 | CC12CC(O1)C1(CC1)C2 | true | CC12CC(C1)C1(CC1)C2 | C1C2CC3(CC3)C1O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
130,345 | 2.97885 | 1.04051 | 0.93966 | 7.3722 | 71.22 | -0.2601 | -0.0988 | 0.1613 | 1,299.3308 | 0.110218 | -450.070438 | -450.06089 | -450.059946 | -450.107492 | 31.772 | [NH3+]C1COC2=C1N=N[N-]2 | [NH3+]C1COc2[n-]nnc21 | false | CC1CCC2CCCC12 | C1Cc2nn[n-]c2O1 | 126.119 | 26.4761 | -1.8908 | 3 | 1 |
14,435 | 4.34657 | 2.20714 | 1.89551 | 1.4544 | 68.87 | -0.2199 | 0.0035 | 0.2235 | 751.8428 | 0.131143 | -346.565027 | -346.558752 | -346.557808 | -346.594924 | 25.723 | CC12OC3C=CC1C23 | CC12OC3C=CC1C32 | false | CC12CC3CCC1C32 | C1=CC2C3OC1C23 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
86,441 | 1.77782 | 1.70935 | 0.92959 | 2.0484 | 80.09 | -0.2389 | -0.0138 | 0.2251 | 1,297.621 | 0.181733 | -424.2705 | -424.261309 | -424.260364 | -424.304276 | 34.955 | CC1CC(=O)CC(C)O1 | CC1CC(=O)CC(C)O1 | true | CC1CC(C)CC(C)C1 | O=C1CCOCC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
50,697 | 3.04579 | 1.26411 | 0.99277 | 1.6232 | 75.68 | -0.2441 | -0.0231 | 0.221 | 1,191.6153 | 0.160105 | -423.021421 | -423.013343 | -423.012399 | -423.054679 | 30.715 | O=CC1CCOC2CC12 | O=CC1CCOC2CC12 | true | CCC1CCCC2CC12 | C1COC2CC2C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
79,355 | 2.79252 | 1.79376 | 1.61535 | 1.8589 | 76.91 | -0.2041 | 0.0761 | 0.2802 | 945.982 | 0.174258 | -403.127144 | -403.120024 | -403.119079 | -403.158306 | 29.374 | CN1C2C3CC1COC23 | CN1C2COC3C(C2)C31 | false | CC1C2CCC3C(C2)C13 | C1OC2C3CC1NC32 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
47,112 | 2.58432 | 1.84275 | 1.29255 | 4.957 | 66.53 | -0.2508 | 0.0014 | 0.2522 | 979.7839 | 0.138867 | -459.0084 | -459.00118 | -459.000236 | -459.04115 | 27.09 | O=C1OCC2CCOC12 | O=C1OCC2CCOC12 | true | CC1CCC2CCCC12 | O=C1OCC2CCOC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
129,186 | 5.71852 | 1.04696 | 0.88494 | 1.4225 | 86.59 | -0.2147 | -0.0655 | 0.1492 | 1,226.0744 | 0.102225 | -395.707532 | -395.700032 | -395.699087 | -395.739517 | 28.861 | N=C1NN=C(C=C1)C#C | C#Cc1ccc(=N)[nH]n1 | false | CCC1CCC(C)CC1 | N=c1cccn[nH]1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
36,261 | 5.40104 | 1.0058 | 0.97691 | 4.6378 | 77.23 | -0.2387 | 0.0252 | 0.2639 | 1,218.6379 | 0.136653 | -380.776411 | -380.769146 | -380.768202 | -380.808678 | 28.101 | N#CCN1C2C3CC2C13 | N#CCN1C2C3CC2C31 | false | CCCC1C2C3CC2C13 | C1C2C3NC2C13 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
86,146 | 2.2629 | 1.62579 | 1.06147 | 3.7167 | 80.81 | -0.2202 | 0.0662 | 0.2864 | 1,202.9728 | 0.182995 | -420.466178 | -420.456359 | -420.455415 | -420.500778 | 35.288 | CC1CN(C)C(=O)N1C | CC1CN(C)C(=O)N1C | true | CC1CC(C)C(C)C1C | O=C1NCCN1 | 128.175 | 35.251 | 0.3721 | 1 | 0 |
45,233 | 3.18737 | 1.66132 | 1.47545 | 3.0702 | 78.13 | -0.2299 | -0.0133 | 0.2166 | 953.1767 | 0.163221 | -385.91254 | -385.906152 | -385.905208 | -385.943115 | 27.335 | O=C1CC2CC3CC2C13 | O=C1CC2CC3CC2C13 | true | CC1CC2CC3CC2C13 | O=C1CC2CC3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
100,773 | 2.32868 | 1.0566 | 0.77512 | 2.0154 | 81.79 | -0.2637 | 0.0737 | 0.3374 | 1,510.8897 | 0.203254 | -425.401295 | -425.390493 | -425.389549 | -425.43743 | 39.186 | CC(CO)C(C)C1CO1 | CC(CO)C(C)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
106,273 | 2.64574 | 1.2333 | 1.00155 | 1.309 | 87.1 | -0.2614 | 0.0765 | 0.3379 | 1,306.4867 | 0.204485 | -388.247574 | -388.237698 | -388.236754 | -388.281889 | 37.639 | CC1C2(C)CC1(CO)C2 | CC1C2(C)CC1(CO)C2 | true | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
57,174 | 2.15152 | 1.35875 | 1.28272 | 4.1028 | 66.18 | -0.247 | -0.086 | 0.161 | 1,097.3422 | 0.120976 | -475.072856 | -475.062925 | -475.06198 | -475.108315 | 34.375 | CC(C(N)=O)C(=O)C=O | CC(C(N)=O)C(=O)C=O | true | CCC(C)C(C)C(C)C | 129.115 | 29.4294 | -1.1242 | 3 | 1 | |
128,988 | 4.20718 | 1.77187 | 1.24679 | 2.5625 | 67.92 | -0.2624 | -0.0849 | 0.1775 | 881.6476 | 0.083572 | -427.878407 | -427.872965 | -427.872021 | -427.908267 | 21.237 | N1N=C2C=NC=NC2=N1 | c1ncc2n[nH]nc2n1 | false | C1CCC2CCCC2C1 | c1ncc2n[nH]nc2n1 | 121.103 | 29.4787 | -0.2521 | 4 | 1 |
28,975 | 3.04128 | 1.5463 | 1.02588 | 3.2978 | 87.11 | -0.2099 | -0.0364 | 0.1735 | 1,094.8881 | 0.114087 | -379.700478 | -379.692791 | -379.691847 | -379.73231 | 30.224 | NC1=CC=CN=C1C#C | C#Cc1ncccc1N | false | CCC1CCCCC1C | c1ccncc1 | 118.139 | 36.5844 | 0.6451 | 2 | 1 |
92,345 | 2.88912 | 1.52778 | 1.36088 | 2.0477 | 76.67 | -0.2484 | 0.0793 | 0.3277 | 1,059.3557 | 0.185699 | -424.255759 | -424.248215 | -424.247271 | -424.28739 | 30.935 | CC1CC2CCC(O2)O1 | CC1CC2CCC(O1)O2 | false | CC1CC2CCC(C1)C2 | C1CC2CCC(O1)O2 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
128,609 | 2.64432 | 1.35335 | 0.90035 | 6.2539 | 66.85 | -0.2529 | -0.0723 | 0.1805 | 1,206.891 | 0.099721 | -473.799169 | -473.791034 | -473.79009 | -473.832564 | 28.355 | COC1=CON=C1C=O | COc1conc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 127.099 | 28.4425 | 0.4957 | 4 | 0 |
106,270 | 3.03333 | 1.27385 | 1.09161 | 2.0401 | 68.77 | -0.2432 | 0.0002 | 0.2434 | 1,130.5116 | 0.134382 | -458.923024 | -458.914093 | -458.913149 | -458.957066 | 32.598 | OCC12CC(O)(C1)C2=O | O=C1C2(O)CC1(CO)C2 | false | CCC12CC(C)(C1)C2C | O=C1C2CC1C2 | 128.127 | 28.7096 | -0.9273 | 3 | 2 |
67,412 | 2.77358 | 1.56772 | 1.30096 | 5.5871 | 75.09 | -0.2379 | 0.0123 | 0.2502 | 1,003.5994 | 0.126387 | -396.869283 | -396.861852 | -396.860907 | -396.900975 | 29.302 | NC12C3CC1NC23C#N | N#CC12NC3CC1C32N | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 121.143 | 30.2931 | -1.04842 | 3 | 2 |
30,420 | 3.09952 | 1.44556 | 0.99182 | 1.0866 | 66.13 | -0.281 | -0.0656 | 0.2154 | 1,104.4254 | 0.088624 | -489.932555 | -489.924696 | -489.923752 | -489.966265 | 27.047 | CN=C1OC(=O)OC=N1 | CN=c1ncoc(=O)o1 | false | CCC1CCCC(C)C1 | N=c1ncoc(=O)o1 | 128.087 | 26.526 | -0.8417 | 5 | 0 |
125,616 | 4.59141 | 0.86848 | 0.79833 | 1.5198 | 72.47 | -0.2509 | -0.0376 | 0.2133 | 1,421.6452 | 0.124289 | -434.113259 | -434.104498 | -434.103553 | -434.148643 | 30.142 | CC1=NNC(CC=O)=N1 | Cc1n[nH]c(CC=O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 125.131 | 30.8877 | -0.14548 | 3 | 1 |
89,512 | 2.32413 | 1.675 | 1.26628 | 0.4602 | 76.91 | -0.2452 | 0.0566 | 0.3018 | 1,085.8232 | 0.182833 | -424.227701 | -424.219104 | -424.21816 | -424.260691 | 33.874 | CC12CC(O)C1CCO2 | CC12CC(O)C1CCO2 | true | CC1CC2(C)CCCC12 | C1CC2CCC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
115,642 | 2.62759 | 1.20181 | 0.97956 | 1.6855 | 85.44 | -0.2357 | 0.0753 | 0.311 | 1,339.7428 | 0.205717 | -388.272008 | -388.262705 | -388.261761 | -388.306635 | 35.166 | CCC1COC11CCC1 | CCC1COC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
102,659 | 2.84558 | 0.87535 | 0.74193 | 1.8438 | 82.34 | -0.2465 | 0.077 | 0.3235 | 1,610.9223 | 0.204288 | -425.39739 | -425.386781 | -425.385837 | -425.43398 | 38.195 | COC(CO)CC1CC1 | COC(CO)CC1CC1 | true | CCC(CC)CC1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
36,592 | 3.03491 | 0.92721 | 0.77328 | 3.911 | 70.51 | -0.3171 | -0.0153 | 0.3019 | 1,406.8747 | 0.11148 | -416.809107 | -416.800263 | -416.799318 | -416.843747 | 30.776 | N#CCCC1(CO1)C#N | N#CCCC1(C#N)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 122.127 | 29.143 | 0.58276 | 3 | 0 |
130,755 | 5.71594 | 1.06629 | 0.89865 | 3.6797 | 67.67 | -0.2963 | -0.1218 | 0.1745 | 1,149.1184 | 0.065923 | -451.55198 | -451.545012 | -451.544067 | -451.583808 | 25.233 | O=C1ON=C(C=C1)C#N | N#Cc1ccc(=O)on1 | false | CCC1CCC(C)CC1 | O=c1cccno1 | 122.083 | 27.488 | -0.09352 | 4 | 0 |
5,291 | 5.0064 | 1.59679 | 1.21969 | 2.347 | 60.55 | -0.2522 | -0.0488 | 0.2034 | 917.1143 | 0.095721 | -398.652265 | -398.645264 | -398.64432 | -398.68406 | 24.613 | CC(=O)C1=COC=N1 | CC(=O)c1cocn1 | false | CC(C)C1CCCC1 | c1cocn1 | 111.1 | 26.5075 | 0.8772 | 3 | 0 |
23,609 | 3.06435 | 1.05798 | 0.82583 | 1.1533 | 76.95 | -0.2467 | -0.002 | 0.2447 | 1,377.1934 | 0.146347 | -439.001273 | -438.99249 | -438.991546 | -439.035459 | 32.251 | ON=C1COC1C1CC1 | ON=C1COC1C1CC1 | true | CCC1CCC1C1CC1 | N=C1COC1C1CC1 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
29,497 | 3.43119 | 1.67059 | 1.12611 | 4.7778 | 70.08 | -0.1908 | 0.0108 | 0.2016 | 993.0839 | 0.104792 | -432.892914 | -432.886029 | -432.885085 | -432.92397 | 26.965 | NC1=COC2=C1NC=N2 | Nc1coc2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2occc2[nH]1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
27,060 | 3.29549 | 1.12429 | 0.86256 | 2.7565 | 75.37 | -0.2183 | 0.0049 | 0.2232 | 1,294.4124 | 0.123663 | -437.908898 | -437.900334 | -437.89939 | -437.943067 | 30.446 | CC1=C(OC=N)C=CO1 | Cc1occc1OC=N | false | CCCC1CCCC1C | c1ccoc1 | 125.127 | 32.8567 | 1.57389 | 3 | 1 |
50,564 | 3.15155 | 1.32599 | 1.17483 | 3.686 | 74.5 | -0.2379 | -0.0194 | 0.2185 | 1,101.4277 | 0.160864 | -423.02638 | -423.018641 | -423.017697 | -423.059345 | 29.704 | O=CC1CCC2CC1O2 | O=CC1CCC2CC1O2 | true | CCC1CCC2CC1C2 | C1CC2CC(C1)O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
133,194 | 3.11176 | 1.44658 | 0.99358 | 1.347 | 70.56 | -0.2274 | -0.0677 | 0.1597 | 1,107.641 | 0.101528 | -474.170382 | -474.162728 | -474.161784 | -474.202711 | 28.469 | CC1=NNC(=N)C(F)=N1 | Cc1n[nH]c(=N)c(F)n1 | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 128.11 | 26.9324 | -0.26831 | 3 | 2 |
96,021 | 2.77694 | 1.36598 | 0.99782 | 2.5097 | 74.75 | -0.2431 | 0.069 | 0.3121 | 1,202.4342 | 0.172245 | -440.245588 | -440.237161 | -440.236217 | -440.279416 | 31.998 | OC1COCC1N1CC1 | OC1COCC1N1CC1 | true | CC1CCCC1C1CC1 | C1CC(N2CC2)CO1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
7,733 | 3.46016 | 1.78082 | 1.22184 | 5.4693 | 74.04 | -0.2126 | -0.0229 | 0.1897 | 979.3372 | 0.143662 | -363.912539 | -363.904907 | -363.903963 | -363.944357 | 28.79 | CC1=CC(=O)CCN1 | CC1=CC(=O)CCN1 | true | CC1CCCC(C)C1 | O=C1C=CNCC1 | 111.144 | 31.3837 | 0.4526 | 2 | 1 |
75,705 | 2.2539 | 2.06685 | 1.19847 | 1.8315 | 66.79 | -0.2549 | -0.0533 | 0.2016 | 981.5362 | 0.112706 | -453.931328 | -453.923699 | -453.922755 | -453.963548 | 28.829 | OC1C(=O)C2CN2C1=N | N=C1C(O)C(=O)C2CN12 | false | CC1C(C)C2CC2C1C | N=C1CC(=O)C2CN12 | 126.115 | 29.2345 | -1.40853 | 3 | 2 |
5,964 | 3.1906 | 1.14138 | 1.04784 | 4.1225 | 79.01 | -0.3095 | 0.0443 | 0.3538 | 1,258.1635 | 0.186916 | -329.15972 | -329.149725 | -329.148781 | -329.194249 | 36.188 | CCCC(C)(C)C#N | CCCC(C)(C)C#N | true | CCCC(C)(C)CC | 111.188 | 34.302 | 2.33628 | 1 | 0 | |
48,235 | 2.83072 | 1.25656 | 0.91265 | 2.8708 | 74.17 | -0.2556 | -0.0743 | 0.1813 | 1,214.6717 | 0.112553 | -450.133122 | -450.124363 | -450.123419 | -450.167135 | 30.815 | N=CN(C=N)C(=N)C=O | N=CN(C=N)C(=N)C=O | true | CCC(C)C(CC)CC | 126.119 | 33.1971 | -0.32129 | 4 | 3 | |
132,589 | 3.0467 | 1.37476 | 0.95852 | 2.0737 | 75.14 | -0.2524 | -0.0464 | 0.206 | 1,167.3612 | 0.123594 | -442.101986 | -442.093853 | -442.092909 | -442.134778 | 30.071 | CC1=NC=C(F)N=C1C | Cc1ncc(F)nc1C | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
25,384 | 4.00318 | 1.21538 | 0.93232 | 1.489 | 70.35 | -0.2491 | -0.1142 | 0.1349 | 1,143.5204 | 0.091096 | -448.965549 | -448.958249 | -448.957305 | -448.99795 | 26.22 | N=C1NC(C=O)=NC=N1 | N=c1ncnc(C=O)[nH]1 | false | CCC1CCCC(C)C1 | N=c1ncnc[nH]1 | 124.103 | 27.6249 | -0.90333 | 4 | 2 |
96,071 | 2.62111 | 1.53998 | 1.11029 | 1.775 | 71.12 | -0.249 | 0.0611 | 0.3102 | 1,121.3389 | 0.158815 | -460.145774 | -460.137206 | -460.136262 | -460.178543 | 32.892 | CC12COCC(O)C1O2 | CC12COCC(O)C1O2 | true | CC1CCCC2(C)CC12 | C1CC2OC2CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
42,271 | 3.46624 | 1.24791 | 1.00433 | 4.0548 | 77.98 | -0.2381 | -0.0263 | 0.2117 | 1,162.1186 | 0.12345 | -400.694833 | -400.686644 | -400.6857 | -400.728176 | 30.331 | O=C(C#C)N1CC2CC12 | C#CC(=O)N1CC2CC21 | false | CCC(C)C1CC2CC21 | C1NC2CC12 | 121.139 | 32.441 | -0.1497 | 1 | 0 |
57,896 | 2.86188 | 1.00923 | 0.96 | 3.2991 | 80.51 | -0.2595 | -0.0257 | 0.2338 | 1,372.401 | 0.180457 | -424.243557 | -424.233535 | -424.232591 | -424.278803 | 37.033 | CC(O)C(=O)C1CC1C | CC(O)C(=O)C1CC1C | true | CC(C)C(C)C1CC1C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
98,726 | 2.86591 | 1.08371 | 0.90841 | 5.6939 | 71.18 | -0.2785 | -0.0478 | 0.2307 | 1,282.7158 | 0.122925 | -437.898999 | -437.890079 | -437.889135 | -437.933472 | 31.774 | OCC(=O)C1CC1C#N | N#CC1CC1C(=O)CO | false | CCC(C)C1CC1CC | C1CC1 | 125.127 | 29.3028 | -0.29252 | 3 | 1 |
91,693 | 2.36072 | 1.79266 | 1.39536 | 3.9788 | 72.17 | -0.2363 | 0.0242 | 0.2605 | 984.1685 | 0.149099 | -439.082826 | -439.075131 | -439.074187 | -439.114955 | 29.918 | OC1CC2CC1N2C=O | O=CN1C2CC(O)C1C2 | false | CCC1C2CC(C)C1C2 | C1CC2CC1N2 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
119,622 | 3.90544 | 0.96558 | 0.87869 | 0.7778 | 82.77 | -0.2285 | 0.0822 | 0.3107 | 1,425.5586 | 0.195041 | -404.324031 | -404.314998 | -404.314054 | -404.358224 | 33.94 | COCC12CN1CCC2 | COCC12CCCN1C2 | false | CCCC12CCCC1C2 | C1CC2CN2C1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
130,007 | 3.09952 | 1.41191 | 0.97023 | 6.2024 | 69.06 | -0.2312 | -0.0882 | 0.1431 | 1,078.9014 | 0.065872 | -484.8752 | -484.867574 | -484.86663 | -484.907596 | 27.142 | NC1=NC2=C(O1)N=NO2 | Nc1nc2onnc2o1 | false | CC1CC2CCCC2C1 | c1nc2onnc2o1 | 126.075 | 26.2774 | -0.207 | 6 | 1 |
76,118 | 2.95511 | 1.28609 | 1.08201 | 0.9495 | 88.58 | -0.2482 | 0.05 | 0.2983 | 1,212.2545 | 0.180631 | -349.903157 | -349.893677 | -349.892733 | -349.936829 | 36.531 | CC1C(C#C)C2CC12C | C#CC1C(C)C2(C)CC12 | false | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
85,832 | 2.39804 | 1.32148 | 1.14009 | 5.1674 | 79.65 | -0.2409 | 0.0278 | 0.2687 | 1,196.8312 | 0.170425 | -399.320688 | -399.310828 | -399.309884 | -399.355085 | 36.806 | CC1NC(C)(C#N)C1N | CC1NC(C)(C#N)C1N | true | CCC1(C)CC(C)C1C | C1CNC1 | 125.175 | 34.5911 | -0.41232 | 3 | 2 |
86,525 | 3.44214 | 1.01716 | 0.82447 | 4.0056 | 74.73 | -0.245 | -0.0246 | 0.2204 | 1,338.566 | 0.122239 | -437.851041 | -437.841764 | -437.84082 | -437.886732 | 32.441 | OC1CN(C1)C(=O)C#C | C#CC(=O)N1CC(O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 125.127 | 31.4198 | -1.1773 | 2 | 1 |
75,890 | 2.38857 | 1.56473 | 1.2017 | 2.6903 | 66.9 | -0.2457 | 0.0056 | 0.2513 | 1,071.2731 | 0.147373 | -476.260966 | -476.251888 | -476.250944 | -476.294379 | 34.087 | CC1(O)COC(=O)C1N | CC1(O)COC(=O)C1N | true | CC1CCC(C)(C)C1C | O=C1CCCO1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
27,168 | 3.01904 | 1.34536 | 0.98995 | 2.0055 | 74.15 | -0.1962 | 0.0089 | 0.2051 | 1,163.163 | 0.124974 | -437.879391 | -437.871321 | -437.870377 | -437.912578 | 29.966 | NC1=C(OC=C1)C1CO1 | Nc1ccoc1C1CO1 | false | CC1CCCC1C1CC1 | c1coc(C2CO2)c1 | 125.127 | 31.8134 | 0.9331 | 3 | 1 |
122,992 | 4.27755 | 0.60464 | 0.57873 | 0.9969 | 90.71 | -0.2428 | 0.0889 | 0.3318 | 2,083.363 | 0.226532 | -389.48163 | -389.470574 | -389.46963 | -389.518658 | 40.344 | CCCCOC1(C)CC1 | CCCCOC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
8,095 | 2.93009 | 2.13668 | 1.56472 | 2.9357 | 63.34 | -0.2517 | 0.0141 | 0.2658 | 845.8535 | 0.117839 | -399.769728 | -399.762315 | -399.761371 | -399.801086 | 28.215 | CC12OC(=N)C1C2O | CC12OC(=N)C1C2O | true | CC1CC2(C)C(C)C12 | N=C1OC2CC12 | 113.116 | 26.7135 | -0.25673 | 3 | 2 |
13,113 | 3.99469 | 1.26111 | 1.03101 | 2.7085 | 70.11 | -0.2313 | 0.024 | 0.2553 | 1,164.1058 | 0.154213 | -381.105799 | -381.09741 | -381.096465 | -381.13928 | 30.044 | CCNC1COC1=N | CCNC1COC1=N | true | CCCC1CCC1C | N=C1CCO1 | 114.148 | 31.1434 | -0.02803 | 3 | 2 |
55,856 | 2.99843 | 1.00157 | 0.96315 | 1.6943 | 79.96 | -0.2583 | 0.0161 | 0.2744 | 1,384.6423 | 0.178901 | -424.260908 | -424.250348 | -424.249404 | -424.297598 | 37.637 | CC(=O)OC1CC1(C)C | CC(=O)OC1CC1(C)C | true | CC(C)CC1CC1(C)C | C1CC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
130,658 | 3.32354 | 1.82288 | 1.18608 | 4.7246 | 62.15 | -0.2606 | -0.0691 | 0.1916 | 921.0962 | 0.079569 | -468.808257 | -468.802017 | -468.801073 | -468.839164 | 23.286 | O=C1COC2=CN=NN12 | O=C1COc2cnnn21 | false | CC1CCC2CCCC12 | O=C1COc2cnnn21 | 125.087 | 26.1435 | -0.6893 | 5 | 0 |
81,762 | 3.32614 | 1.2607 | 1.08269 | 3.1276 | 72.71 | -0.2387 | 0.0188 | 0.2575 | 1,112.8292 | 0.123043 | -437.798267 | -437.789706 | -437.788762 | -437.831579 | 32.547 | OC1C2NC2(C#C)C1O | C#CC12NC1C(O)C2O | false | CCC12CC1C(C)C2C | C1CC2NC12 | 125.127 | 30.5013 | -1.9344 | 3 | 3 |
101,027 | 2.79668 | 1.07113 | 0.85775 | 0.5752 | 74.36 | -0.2647 | 0.0683 | 0.333 | 1,401.1671 | 0.18082 | -461.339321 | -461.329332 | -461.328387 | -461.374246 | 37.26 | CCC(O)C1(CO)CO1 | CCC(O)C1(CO)CO1 | true | CCC(C)C1(CC)CC1 | C1CO1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
75,133 | 3.17045 | 1.31729 | 0.99257 | 4.2415 | 69.59 | -0.2611 | -0.0802 | 0.1809 | 1,123.0338 | 0.101983 | -432.91603 | -432.907931 | -432.906987 | -432.949117 | 29.473 | NC1=NCC(C#N)C1=O | N#CC1CN=C(N)C1=O | false | CCC1CCC(C)C1C | O=C1C=NCC1 | 123.115 | 30.5994 | -0.93392 | 4 | 1 |
87,522 | 3.00995 | 1.43609 | 1.26565 | 2.5026 | 78.27 | -0.238 | 0.0756 | 0.3136 | 1,088.021 | 0.172218 | -403.098081 | -403.090205 | -403.089261 | -403.130276 | 31.311 | CC1NC11C2CCC1O2 | CC1NC12C1CCC2O1 | false | CC1CC12C1CCC2C1 | C1CC2OC1C21CN1 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
126,223 | 3.06147 | 1.21211 | 0.91844 | 3.5975 | 76.48 | -0.2113 | 0.015 | 0.2263 | 1,284.5007 | 0.148257 | -435.266431 | -435.257053 | -435.256109 | -435.300847 | 34.319 | CCC1=C(N)C(N)=NO1 | CCc1onc(N)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 127.147 | 34.7058 | 0.4014 | 4 | 2 |
83,174 | 2.90956 | 1.37549 | 1.19555 | 3.8667 | 76.23 | -0.2165 | 0.0336 | 0.25 | 1,106.9179 | 0.161601 | -419.225038 | -419.216775 | -419.215831 | -419.257942 | 31.825 | CC1C2NCC(=O)NC12 | CC1C2NCC(=O)NC12 | true | CC1CCC2C(C)C2C1 | O=C1CNC2CC2N1 | 126.159 | 32.8854 | -0.9073 | 2 | 2 |
13,715 | 4.61265 | 0.84985 | 0.78008 | 1.2762 | 83.06 | -0.2197 | 0.0839 | 0.3036 | 1,564.0563 | 0.210933 | -330.303164 | -330.293379 | -330.292435 | -330.338153 | 35.532 | CCCCC1CN1C | CCCCC1CN1C | true | CCCCC1CC1C | C1CN1 | 113.204 | 35.943 | 1.4906 | 1 | 0 |
42,658 | 2.71001 | 2.00133 | 1.82536 | 2.8674 | 67.96 | -0.2229 | -0.0368 | 0.1861 | 823.674 | 0.115059 | -420.634643 | -420.628627 | -420.627683 | -420.664789 | 25.226 | O=C1C2C3OC1C=CC23 | O=C1C2C=CC3C(O2)C13 | false | CC1C2CCC3C(C2)C13 | O=C1C2C=CC3C(O2)C13 | 122.123 | 29.788 | 0.1387 | 2 | 0 |
429 | 5.28799 | 4.0728 | 2.50583 | 2.5208 | 43.41 | -0.2475 | 0.0204 | 0.2679 | 495.5449 | 0.08494 | -322.436757 | -322.430835 | -322.429891 | -322.46623 | 20.351 | OC1CNC1=O | O=C1NCC1O | false | CC1CCC1C | O=C1CCN1 | 87.078 | 19.0165 | -1.5229 | 2 | 2 |
123,073 | 7.78018 | 0.37214 | 0.35989 | 1.2406 | 92.75 | -0.2399 | 0.0641 | 0.3041 | 2,982.8184 | 0.202866 | -388.270947 | -388.258915 | -388.257971 | -388.311016 | 40.344 | CC#CCCCCCO | CC#CCCCCCO | true | CCCCCCCCC | 126.199 | 39.0038 | 1.5624 | 1 | 1 | |
33,216 | 5.34642 | 0.65843 | 0.63888 | 2.3018 | 78.38 | -0.2163 | 0.0333 | 0.2497 | 1,755.7207 | 0.16085 | -419.244477 | -419.235385 | -419.23444 | -419.279997 | 32.651 | OCCCC1=NC=CN1 | OCCCc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 126.159 | 33.9945 | 0.3346 | 2 | 2 |
101,575 | 2.64025 | 0.84979 | 0.74623 | 4.3446 | 80.15 | -0.2529 | 0.024 | 0.2769 | 1,639.4447 | 0.192028 | -441.527671 | -441.516573 | -441.515628 | -441.565528 | 39.175 | CCC(C)NC(=O)CO | CCC(C)NC(=O)CO | true | CCC(C)CC(C)CC | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
123,785 | 6.23826 | 0.88353 | 0.82452 | 1.6601 | 68.54 | -0.2517 | -0.0678 | 0.1839 | 1,342.6634 | 0.099517 | -469.909998 | -469.902467 | -469.901523 | -469.943072 | 27.149 | C1CC1N=C1ON=NO1 | C1CC1N=c1onno1 | false | C1CCC(CC2CC2)C1 | C1CC1N=c1onno1 | 127.103 | 25.149 | -0.2743 | 5 | 0 |
2,638 | 7.7899 | 1.14662 | 1.06053 | 3.3895 | 55.85 | -0.2518 | -0.0289 | 0.2229 | 1,036.641 | 0.112092 | -361.745554 | -361.737602 | -361.736658 | -361.779303 | 25.916 | O=CCCNC=O | O=CCCNC=O | true | CCCCCCC | 101.105 | 24.7477 | -0.6786 | 2 | 1 | |
121,281 | 4.04986 | 0.90849 | 0.81974 | 2.4233 | 71.52 | -0.2558 | 0.0824 | 0.3382 | 1,412.4685 | 0.159121 | -460.137115 | -460.128482 | -460.127538 | -460.171086 | 31.791 | OCCC1OCC2OC12 | OCCC1OCC2OC12 | true | CCCC1CCC2CC12 | C1OCC2OC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
122,812 | 2.96414 | 0.92158 | 0.78771 | 2.9429 | 76.86 | -0.2389 | -0.0357 | 0.2032 | 1,536.5374 | 0.180196 | -461.367252 | -461.356775 | -461.355831 | -461.404583 | 36.901 | CCC(=O)COCCO | CCC(=O)COCCO | true | CCCCCC(C)CC | 132.159 | 33.2028 | -0.0256 | 3 | 1 | |
15,573 | 3.48413 | 1.9073 | 1.26842 | 2.8247 | 69.28 | -0.2199 | -0.0659 | 0.1541 | 931.8041 | 0.131191 | -379.938689 | -379.930901 | -379.929956 | -379.971033 | 27.483 | CN1CCN=C1C=O | CN1CCN=C1C=O | true | CCC1CCCC1C | C1=NCCN1 | 112.132 | 30.996 | -0.4708 | 3 | 0 |
13,414 | 5.26886 | 1.12512 | 1.03338 | 0.8372 | 64.61 | -0.2567 | 0.0849 | 0.3416 | 1,172.424 | 0.15379 | -422.059112 | -422.050794 | -422.049849 | -422.092818 | 28.804 | COCC1COCO1 | COCC1COCO1 | true | CCCC1CCCC1 | C1COCO1 | 118.132 | 27.568 | 0.0057 | 3 | 0 |
122,764 | 6.02679 | 0.56014 | 0.51912 | 4.2339 | 76.2 | -0.2839 | -0.0865 | 0.1974 | 2,064.6052 | 0.144068 | -439.093434 | -439.082991 | -439.082047 | -439.130575 | 34.795 | CCCOCC(=O)C#N | CCCOCC(=O)C#N | true | CCCCCC(C)CC | 127.143 | 31.73 | 0.50568 | 3 | 0 | |
80,258 | 2.22983 | 2.0042 | 1.56131 | 2.9891 | 71.76 | -0.2229 | -0.0178 | 0.2051 | 921.2137 | 0.137588 | -421.849511 | -421.842376 | -421.841432 | -421.880761 | 28.992 | OC1C2CC(=O)C1C=C2 | O=C1CC2C=CC1C2O | false | CC1CC2CCC1C2C | O=C1CC2C=CC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
98,146 | 2.19372 | 1.34391 | 0.83926 | 6.8709 | 86.64 | -0.1925 | -0.0036 | 0.1889 | 1,320.2462 | 0.12264 | -396.92568 | -396.915402 | -396.914458 | -396.961058 | 36.292 | CNC(=[NH2+])[C-](C#C)C#N | C#C[C-](C#N)C(=[NH2+])NC | false | CCC(C)C(CC)CC | 121.143 | 33.6811 | -1.90533 | 1 | 2 | |
107,806 | 2.77729 | 1.68454 | 1.36375 | 3.2198 | 66.49 | -0.244 | 0.0586 | 0.3027 | 968.2637 | 0.13585 | -458.887928 | -458.880304 | -458.87936 | -458.919881 | 30.11 | OCC12OC3C(C13)C2O | OCC12OC3C(C1O)C32 | false | CCC12CC3C(C1C)C32 | C1C2OC3C1C23 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
117,366 | 3.09793 | 0.84218 | 0.73771 | 3.3551 | 81.58 | -0.2348 | 0.0404 | 0.2752 | 1,631.9333 | 0.182153 | -420.412059 | -420.402038 | -420.401093 | -420.448723 | 35.623 | CCNC(=O)CN1CC1 | CCNC(=O)CN1CC1 | true | CCCC(C)CC1CC1 | C1CN1 | 128.175 | 35.1237 | -0.5619 | 2 | 1 |
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