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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16,169 | 3.92334 | 1.51316 | 1.31422 | 0.172 | 81.33 | -0.2526 | 0.0865 | 0.3391 | 1,051.9203 | 0.202259 | -313.084595 | -313.076585 | -313.075641 | -313.116644 | 31.691 | CCC12CC1CCC2 | CCC12CCCC1C2 | false | CCC12CCCC1C2 | C1CC2CC2C1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
108,744 | 2.70635 | 1.34445 | 0.90334 | 3.4866 | 78.99 | -0.218 | -0.0502 | 0.1678 | 1,232.8084 | 0.12548 | -434.134213 | -434.125444 | -434.124499 | -434.168268 | 31.518 | CNC1=CC(=O)NC1=N | CNC1=CC(=O)NC1=N | true | CCC1CC(C)CC1C | N=C1C=CC(=O)N1 | 125.131 | 33.0121 | -0.80323 | 3 | 3 |
71,299 | 2.54968 | 1.98054 | 1.43395 | 0.9172 | 77.18 | -0.2327 | 0.0815 | 0.3141 | 979.0272 | 0.173122 | -403.108374 | -403.100946 | -403.100002 | -403.139711 | 30.588 | CC12CN3C(CCO1)C23 | CC12CN3C(CCO1)C32 | false | CC12CCCC3C(C1)C32 | C1CC2C3C(CN23)O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
31,820 | 4.65069 | 1.00463 | 0.88903 | 2.1903 | 78.81 | -0.2417 | -0.0378 | 0.204 | 1,316.7495 | 0.137078 | -418.069077 | -418.060805 | -418.05986 | -418.102845 | 30.633 | CCC1=NC=C(O)C=N1 | CCc1ncc(O)cn1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 124.143 | 33.0748 | 0.7446 | 3 | 1 |
113,382 | 2.87831 | 0.91696 | 0.79389 | 3.1262 | 83.09 | -0.2449 | 0.0591 | 0.304 | 1,551.3611 | 0.204526 | -425.408825 | -425.398217 | -425.397273 | -425.444493 | 39.164 | CCC1CC1(CO)CO | CCC1CC1(CO)CO | true | CCC1CC1(CC)CC | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
51,846 | 3.09237 | 1.10616 | 0.88459 | 4.4558 | 70.1 | -0.2362 | -0.0317 | 0.2045 | 1,281.8186 | 0.136739 | -455.197892 | -455.189223 | -455.188279 | -455.232571 | 30.408 | O=CCN1CCNC1=O | O=CCN1CCNC1=O | true | CCCC1CCCC1C | O=C1NCCN1 | 128.131 | 31.0357 | -0.7895 | 2 | 1 |
89,713 | 2.72828 | 1.11845 | 1.09075 | 1.7388 | 85.99 | -0.2501 | 0.0757 | 0.3258 | 1,314.071 | 0.202972 | -388.283185 | -388.273127 | -388.272182 | -388.318023 | 38.207 | CC1CC2(C1)OC2(C)C | CC1CC2(C1)OC2(C)C | true | CC1CC2(C1)CC2(C)C | C1CC2(C1)CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
105,086 | 2.72529 | 1.2252 | 1.05469 | 1.5542 | 82.04 | -0.2216 | 0.0887 | 0.3103 | 1,270.3093 | 0.192656 | -404.296677 | -404.286957 | -404.286013 | -404.331159 | 36.465 | CCC1(CO1)C1CN1C | CCC1(C2CN2C)CO1 | false | CCC1(C2CC2C)CC1 | C1NC1C1CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
37,769 | 3.07492 | 2.28332 | 2.16832 | 0.3023 | 70.13 | -0.2069 | 0.003 | 0.2099 | 747.6262 | 0.12789 | -400.6751 | -400.669754 | -400.66881 | -400.704442 | 23.533 | O1C2C3C=CC4C1C2N34 | C1=CC2C3OC4C1N2C43 | false | C1CC2C3CC4C1C2C43 | C1=CC2C3OC4C1N2C43 | 121.139 | 31.004 | -0.2414 | 2 | 0 |
119,839 | 4.12377 | 0.74775 | 0.70064 | 2.0261 | 81.41 | -0.2378 | 0.0215 | 0.2592 | 1,650.7288 | 0.182234 | -424.233704 | -424.224081 | -424.223137 | -424.268859 | 35.556 | OCCC1=CCC(O)C1 | OCCC1=CCC(O)C1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 128.171 | 35.0266 | 0.4499 | 2 | 2 |
74,811 | 3.55405 | 1.21171 | 1.0399 | 1.824 | 85.15 | -0.2268 | 0.0089 | 0.2356 | 1,244.1838 | 0.182419 | -387.107187 | -387.098435 | -387.097491 | -387.139992 | 34.332 | CC1=CC2OC2(C)CC1 | CC1=CC2OC2(C)CC1 | true | CC1CCC2(C)CC2C1 | C1=CC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
126,207 | 2.47527 | 1.33744 | 0.91694 | 5.3227 | 71.63 | -0.2667 | -0.0634 | 0.2033 | 1,229.5228 | 0.110529 | -453.941291 | -453.932679 | -453.931734 | -453.975561 | 29.916 | CCC1=C(C=O)N=NO1 | CCc1onnc1C=O | false | CCC1CCCC1CC | c1conn1 | 126.115 | 29.0635 | 0.4445 | 4 | 0 |
55,326 | 2.01751 | 1.69174 | 1.0816 | 2.9322 | 77.9 | -0.245 | 0.0166 | 0.2617 | 1,141.6101 | 0.147094 | -401.940043 | -401.930993 | -401.930049 | -401.974593 | 33.978 | NC(=O)C1CCC1C#C | C#CC1CCC1C(N)=O | false | CCC1CCC1C(C)C | C1CCC1 | 123.155 | 34.2414 | 0.1311 | 1 | 1 |
133,146 | 2.34482 | 1.85837 | 1.04343 | 5.455 | 64.63 | -0.2689 | -0.082 | 0.1869 | 1,041.9557 | 0.087375 | -497.854366 | -497.846619 | -497.845674 | -497.887087 | 27.768 | CC1=C(F)C(=O)ON=C1 | Cc1cnoc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cccno1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
121,014 | 2.96707 | 1.10536 | 0.87679 | 2.7662 | 78.48 | -0.2366 | -0.0459 | 0.1908 | 1,338.6366 | 0.159006 | -423.050205 | -423.041199 | -423.040255 | -423.085155 | 32.224 | COCC1CC=CC1=O | COCC1CC=CC1=O | true | CCCC1CCCC1C | O=C1C=CCC1 | 126.155 | 34.13 | 0.778 | 2 | 0 |
131,098 | 3.35777 | 1.21412 | 0.94864 | 3.6505 | 68.27 | -0.2602 | -0.005 | 0.2552 | 1,168.1456 | 0.100734 | -432.815592 | -432.807385 | -432.806441 | -432.849294 | 29.676 | OC(C#C)C1=CNN=N1 | C#CC(O)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 123.115 | 30.1755 | -0.5287 | 3 | 2 |
24,950 | 5.06423 | 1.30389 | 1.04361 | 4.5801 | 69.6 | -0.1949 | -0.0232 | 0.1717 | 1,059.4189 | 0.102721 | -436.739329 | -436.732463 | -436.731518 | -436.770679 | 26.472 | O=C1NC2=C(CC=C2)O1 | O=c1[nH]c2c(o1)CC=C2 | false | CC1CC2CCCC2C1 | O=c1[nH]c2c(o1)CC=C2 | 123.111 | 32.0667 | 0.5372 | 2 | 1 |
128,977 | 3.96247 | 1.73829 | 1.20825 | 5.1213 | 81.32 | -0.2095 | -0.058 | 0.1515 | 938.092 | 0.106236 | -395.770519 | -395.764673 | -395.763729 | -395.800557 | 23.981 | N1C=CC2=CC=NC2=N1 | c1cc2cc[nH]nc-2n1 | false | C1CCC2CCCC2C1 | c1cc2cc[nH]nc-2n1 | 119.127 | 33.0047 | 0.9095 | 2 | 1 |
20,808 | 5.57682 | 1.20609 | 1.08396 | 2.3722 | 75.27 | -0.2273 | 0.031 | 0.2583 | 1,152.7472 | 0.15486 | -344.025059 | -344.01661 | -344.015665 | -344.058738 | 30.279 | CCC1=CC(C)=NN1 | CCc1cc(C)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 110.16 | 32.7027 | 1.28052 | 1 | 1 |
73,693 | 2.11729 | 1.96566 | 1.47273 | 3.8524 | 69.15 | -0.2536 | 0.067 | 0.3206 | 980.9725 | 0.161041 | -460.176141 | -460.168255 | -460.167311 | -460.210646 | 30.463 | OC12CCOC1OCC2 | OC12CCOC1OCC2 | true | CC12CCCC1CCC2 | C1CC2CCOC2O1 | 130.143 | 29.8758 | -0.1158 | 3 | 1 |
74,046 | 2.70584 | 1.57374 | 1.06747 | 2.2876 | 78.59 | -0.2331 | 0.009 | 0.2422 | 1,136.7316 | 0.160238 | -423.026688 | -423.018536 | -423.017592 | -423.059553 | 30.477 | CC1=C2COCC2OC1 | CC1=C2COCC2OC1 | true | CC1CCC2CCCC12 | C1=C2COCC2OC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
41,286 | 2.9075 | 2.08534 | 1.8398 | 2.7365 | 74.53 | -0.2336 | 0.0672 | 0.3008 | 838.7503 | 0.150939 | -401.848457 | -401.842452 | -401.841508 | -401.878321 | 26.491 | C1OC23CC4CC12NC34 | C1OC23CC4CC12NC43 | false | C1CC23CC4CC12CC43 | C1OC23CC4CC12NC43 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
128,588 | 2.49281 | 1.3777 | 0.89886 | 2.6149 | 77.93 | -0.1805 | 0.0369 | 0.2174 | 1,288.462 | 0.14795 | -435.268895 | -435.259401 | -435.258457 | -435.303425 | 33.898 | COC1=CN(C)N=C1N | COc1cn(C)nc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 34.1724 | 0.0109 | 4 | 1 |
35,390 | 4.27848 | 1.29684 | 1.17812 | 4.0611 | 68.28 | -0.2462 | 0.0152 | 0.2614 | 1,015.7042 | 0.114636 | -416.737935 | -416.731374 | -416.73043 | -416.769106 | 25.965 | N#CC1NC2C3OC2C13 | N#CC1NC2C3OC2C13 | true | CCC1CC2C3CC2C13 | C1NC2C3OC2C13 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
63,950 | 2.61519 | 1.64168 | 1.48607 | 1.4003 | 83.8 | -0.2332 | 0.0799 | 0.3131 | 1,050.4651 | 0.207728 | -388.317973 | -388.309777 | -388.308833 | -388.349912 | 34.141 | CC1(C)OC2CCC1C2 | CC1(C)OC2CCC1C2 | true | CC1(C)CC2CCC1C2 | C1CC2CC1CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
61,836 | 2.36062 | 1.06029 | 0.80979 | 2.6035 | 73.47 | -0.2766 | 0.004 | 0.2807 | 1,429.3594 | 0.155723 | -460.169736 | -460.159623 | -460.158679 | -460.206624 | 35.002 | CC(OC=O)C1OC1C | CC(OC=O)C1OC1C | true | CCCC(C)C1CC1C | C1CO1 | 130.143 | 30.946 | 0.3352 | 3 | 0 |
21,667 | 3.62844 | 1.90826 | 1.25208 | 4.105 | 59.94 | -0.2396 | -0.0569 | 0.1827 | 872.9721 | 0.085881 | -410.848984 | -410.842138 | -410.841194 | -410.880105 | 24.66 | NC1=NNN=C1C=O | Nc1n[nH]nc1C=O | false | CCC1CCCC1C | c1cn[nH]n1 | 112.092 | 26.1826 | -0.8006 | 4 | 2 |
47,272 | 2.19838 | 1.78581 | 1.04991 | 5.3191 | 66.44 | -0.2415 | -0.1166 | 0.125 | 1,082.9805 | 0.111745 | -457.804183 | -457.796132 | -457.795188 | -457.837766 | 29.097 | O=C1CCCC(=O)C1=O | O=C1CCCC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1CCCC(=O)C1=O | 126.111 | 28.872 | -0.1224 | 3 | 0 |
9,921 | 3.28792 | 1.48786 | 1.44531 | 2.26 | 67.9 | -0.2283 | 0.0367 | 0.265 | 950.4023 | 0.127134 | -383.67997 | -383.671008 | -383.670064 | -383.713071 | 32.982 | CC1(C#C)C(O)C1O | C#CC1(C)C(O)C1O | false | CCC1(C)C(C)C1C | C1CC1 | 112.128 | 28.9536 | -0.6387 | 2 | 2 |
3,549 | 5.89969 | 2.64602 | 2.35388 | 1.7997 | 63.12 | -0.234 | 0.0854 | 0.3195 | 630.6255 | 0.138423 | -288.571762 | -288.566041 | -288.565097 | -288.60084 | 22.937 | CC1C2C3C1CN23 | CC1C2CN3C1C23 | false | CC1C2CC3C1C23 | C1C2CN3C1C23 | 95.145 | 26.936 | 0.3187 | 1 | 0 |
43,139 | 2.54836 | 2.04006 | 1.66306 | 2.8218 | 64.65 | -0.2307 | -0.0223 | 0.2084 | 854.6411 | 0.113009 | -457.671795 | -457.665219 | -457.664275 | -457.702568 | 26.207 | O=C1C2COC11COC21 | O=C1C2COC13COC23 | false | CC1C2CCC13CCC23 | O=C1C2COC13COC23 | 126.111 | 26.92 | -0.6469 | 3 | 0 |
100,266 | 1.93364 | 1.27975 | 1.16231 | 1.3527 | 81.33 | -0.2379 | -0.0097 | 0.2281 | 1,278.4494 | 0.201912 | -425.448944 | -425.437389 | -425.436444 | -425.485949 | 41.468 | CCC(C)(CO)C(C)=O | CCC(C)(CO)C(C)=O | true | CCC(C)(CC)C(C)C | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
51,491 | 3.92901 | 1.06068 | 0.95509 | 3.7861 | 79.09 | -0.2345 | 0.0047 | 0.2392 | 1,249.8645 | 0.149282 | -401.968201 | -401.96025 | -401.959306 | -402.001814 | 30.15 | O=CNC1C=CC2CC12 | O=CNC1C=CC2CC21 | false | CCCC1CCC2CC12 | C1=CC2CC2C1 | 123.155 | 33.7247 | 0.3069 | 1 | 1 |
126,531 | 4.68556 | 0.88944 | 0.79987 | 2.7626 | 80.63 | -0.2345 | -0.0702 | 0.1643 | 1,457.6272 | 0.148677 | -398.148524 | -398.14005 | -398.139106 | -398.183257 | 30.314 | CCCC1=CN=CN=N1 | CCCc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 123.159 | 33.822 | 0.8241 | 3 | 0 |
125,265 | 6.90768 | 0.82545 | 0.7511 | 6.2307 | 70.59 | -0.248 | -0.0026 | 0.2454 | 1,445.2689 | 0.112588 | -453.992312 | -453.983783 | -453.982839 | -454.026668 | 29.573 | CC1=CC(OC=O)=NN1 | Cc1cc(OC=O)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.115 | 30.0167 | 0.25332 | 3 | 1 |
82,647 | 1.98944 | 1.76402 | 1.55523 | 0.9386 | 74.66 | -0.2135 | 0.0668 | 0.2803 | 1,023.6637 | 0.157491 | -422.959028 | -422.950341 | -422.949397 | -422.991728 | 33.504 | CC1C2OC3C2(C)C13O | CC1C2OC3C2(C)C13O | true | CC1C2CC3C1(C)C23C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
71,197 | 2.60021 | 1.74274 | 1.4123 | 3.8533 | 68.08 | -0.2444 | -0.0304 | 0.214 | 945.2625 | 0.123219 | -437.814473 | -437.806873 | -437.805929 | -437.846653 | 29.07 | OC12CC3C1N3C2C=O | O=CC1N2C3CC1(O)C32 | false | CCC1C2C3CC1(C)C32 | C1C2CN3C1C23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
300 | 5.24096 | 3.07084 | 2.60289 | 1.9707 | 49.85 | -0.2427 | 0.0794 | 0.3221 | 557.5787 | 0.117602 | -307.546144 | -307.539271 | -307.538327 | -307.575926 | 25.546 | CC1(O)CC1O | CC1(O)CC1O | true | CC1CC1(C)C | C1CC1 | 88.106 | 21.2476 | -0.498 | 2 | 2 |
44,947 | 2.65963 | 1.83887 | 1.61921 | 3.0434 | 68.2 | -0.2348 | 0.0264 | 0.2612 | 904.5261 | 0.14 | -455.156294 | -455.149604 | -455.148659 | -455.187177 | 27.205 | N=C1OC2CNCC1O2 | N=C1OC2CNCC1O2 | true | CC1CC2CCCC1C2 | N=C1OC2CNCC1O2 | 128.131 | 30.3424 | -0.69163 | 4 | 2 |
73,812 | 2.38764 | 1.57982 | 1.09378 | 1.4435 | 89.31 | -0.2134 | 0.0302 | 0.2436 | 1,207.0279 | 0.193524 | -367.218348 | -367.208885 | -367.207941 | -367.25185 | 36.42 | CC1=C(C)C2(C)NC2C1 | CC1=C(C)C2(C)NC2C1 | true | CC1CC2CC2(C)C1C | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
104,875 | 2.63382 | 1.32558 | 1.18649 | 2.9651 | 67.82 | -0.2496 | 0.005 | 0.2546 | 1,107.1426 | 0.148649 | -476.223906 | -476.2154 | -476.214456 | -476.257307 | 31.692 | OCC1(CO)COC=N1 | OCC1(CO)COC=N1 | true | CCC1(CC)CCCC1 | C1=NCCO1 | 131.131 | 31.3466 | -1.2317 | 4 | 2 |
106,143 | 2.51269 | 1.47932 | 1.18641 | 1.845 | 82.44 | -0.2203 | 0.0858 | 0.3061 | 1,165.3553 | 0.181706 | -387.038901 | -387.030096 | -387.029152 | -387.072289 | 33.868 | CCC12C3CC1OC23C | CCC12C3CC1C2(C)O3 | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
45,940 | 2.29739 | 2.01096 | 1.1702 | 2.2011 | 68.09 | -0.2538 | -0.0508 | 0.203 | 999.2633 | 0.113566 | -453.949471 | -453.941898 | -453.940954 | -453.981853 | 28.172 | N=C1OCC(=O)C11CN1 | N=C1OCC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | N=C1OCC(=O)C12CN2 | 126.115 | 29.4194 | -1.09503 | 4 | 2 |
8,679 | 2.64168 | 1.59213 | 1.28477 | 4.2867 | 74.98 | -0.2591 | 0.0326 | 0.2916 | 1,076.3656 | 0.175771 | -345.203647 | -345.193756 | -345.192812 | -345.237734 | 35.881 | CCC(N)(CC)C#N | CCC(N)(C#N)CC | false | CCC(C)(CC)CC | 112.176 | 33.1134 | 1.02748 | 2 | 1 | |
112,280 | 2.45484 | 1.24269 | 0.90884 | 2.6762 | 65.17 | -0.2602 | -0.0095 | 0.2506 | 1,274.5293 | 0.134268 | -496.101219 | -496.091935 | -496.090991 | -496.136062 | 32.348 | COC1C(CO)OC1=O | COC1C(=O)OC1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 132.115 | 27.7628 | -1.0809 | 4 | 1 |
42,022 | 3.11398 | 1.4607 | 1.06575 | 2.8173 | 78.1 | -0.2355 | 0.0877 | 0.3231 | 1,156.0255 | 0.186195 | -424.242148 | -424.234583 | -424.233639 | -424.274242 | 30.23 | C1CC2CCCOC2O1 | C1COC2OCCC2C1 | false | C1CCC2CCCC2C1 | C1COC2OCCC2C1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
127,360 | 3.52477 | 1.6695 | 1.14108 | 6.7404 | 69.96 | -0.2301 | -0.0341 | 0.196 | 989.7095 | 0.103634 | -432.857036 | -432.850226 | -432.849282 | -432.888504 | 25.448 | CN1C=NC2=NOC=C12 | Cn1cnc2nocc21 | false | CC1CCC2CCCC12 | c1nc2nocc2[nH]1 | 123.115 | 30.775 | 0.5613 | 4 | 0 |
112,924 | 3.54057 | 1.01064 | 0.82924 | 2.1581 | 84.36 | -0.2441 | 0.0267 | 0.2708 | 1,459.1892 | 0.19478 | -404.381537 | -404.372207 | -404.371263 | -404.415669 | 35.121 | CCC1CC(C)OC=N1 | CCC1CC(C)OC=N1 | true | CCC1CCCC(C)C1 | C1=NCCCO1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
50,884 | 6.35628 | 0.59731 | 0.54966 | 1.1278 | 79.99 | -0.26 | -0.021 | 0.2391 | 1,913.7893 | 0.134277 | -418.015612 | -418.005724 | -418.00478 | -418.052118 | 34.307 | N=CNC(=O)CCC#C | C#CCCC(=O)NC=N | false | CCCCC(C)CCC | 124.143 | 34.9934 | 0.12307 | 2 | 2 | |
128,257 | 7.06411 | 0.91094 | 0.81199 | 3.3947 | 74.71 | -0.2354 | -0.0279 | 0.2075 | 1,347.4467 | 0.100382 | -432.835122 | -432.82663 | -432.825686 | -432.868668 | 29.982 | CNC1=NC(=NO1)C#C | C#Cc1noc(NC)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 123.115 | 31.7797 | 0.0926 | 4 | 1 |
84,516 | 2.89662 | 1.73934 | 1.45462 | 2.4164 | 72.05 | -0.2268 | -0.0014 | 0.2254 | 939.1958 | 0.136527 | -421.760001 | -421.752696 | -421.751752 | -421.791389 | 29.251 | OC1C=CC23CC12OC3 | OC1C=CC23COC12C3 | false | CC1CCC23CCC12C3 | C1=CC23COC2(C1)C3 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
82,008 | 2.44813 | 1.47005 | 1.32382 | 4.5424 | 79.66 | -0.2278 | 0.0284 | 0.2562 | 1,081.8052 | 0.158251 | -382.035652 | -382.026756 | -382.025812 | -382.068691 | 33.844 | CN1C2CC2C1(C)C#N | CN1C2CC2C1(C)C#N | true | CCC1(C)C(C)C2CC21 | C1NC2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
111,072 | 3.69814 | 1.07471 | 1.06075 | 3.2837 | 80.71 | -0.2513 | 0.0342 | 0.2856 | 1,252.1602 | 0.172721 | -403.144651 | -403.136626 | -403.135682 | -403.177405 | 31.478 | CCC1C2CC1C(=N)O2 | CCC1C2CC1C(=N)O2 | true | CCC1C2CC(C)C1C2 | N=C1OC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
89,439 | 2.81389 | 1.61952 | 1.35898 | 2.4777 | 76.94 | -0.2189 | 0.0691 | 0.288 | 1,026.5719 | 0.171931 | -403.10978 | -403.101834 | -403.10089 | -403.141634 | 32.166 | CC1CC2(O)CN3C1C23 | CC1CC2(O)CN3C1C32 | false | CC1CC2(C)CC3C1C32 | C1CC2C3C1CN23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
62,300 | 3.40545 | 1.52516 | 1.2186 | 4.4216 | 77.11 | -0.2528 | 0.0136 | 0.2664 | 1,025.1851 | 0.136058 | -380.786363 | -380.778841 | -380.777897 | -380.818093 | 29.406 | CC1(C#N)C2C3CC2N13 | CC1(C#N)C2C3CC2N31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CN2C13 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
56,105 | 4.36334 | 0.75397 | 0.65823 | 3.1727 | 69.82 | -0.2643 | -0.1014 | 0.1629 | 1,604.1804 | 0.109663 | -453.996836 | -453.986888 | -453.985944 | -454.034645 | 32.68 | CC(=O)NCC(=O)C#N | CC(=O)NCC(=O)C#N | true | CCC(C)CCC(C)C | 126.115 | 29.3037 | -0.78482 | 3 | 1 | |
29,489 | 3.38845 | 1.68174 | 1.13181 | 2.4922 | 69.57 | -0.2154 | -0.0148 | 0.2007 | 1,003.1027 | 0.103088 | -436.715309 | -436.708512 | -436.707567 | -436.746604 | 25.736 | CC1=COC2=C1OC=N2 | Cc1coc2ncoc12 | false | CC1CCC2CCCC12 | c1nc2occc2o1 | 123.111 | 31.012 | 1.72922 | 3 | 0 |
110,116 | 1.79881 | 1.38639 | 0.9903 | 1.1463 | 82.48 | -0.2267 | 0.0291 | 0.2558 | 1,305.9594 | 0.168243 | -403.075334 | -403.065097 | -403.064152 | -403.110804 | 37.285 | CCN1C(CO)C1C#C | C#CC1C(CO)N1CC | false | CCC1C(CC)C1CC | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
74,360 | 3.91764 | 0.87679 | 0.7497 | 3.3921 | 74.55 | -0.2425 | -0.0199 | 0.2225 | 1,483.91 | 0.146475 | -439.120359 | -439.111118 | -439.110174 | -439.156078 | 31.887 | CC1=NC(CC=O)CO1 | CC1=NC(CC=O)CO1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
68,802 | 2.95448 | 1.26377 | 1.07611 | 3.4723 | 77.12 | -0.2635 | 0.0284 | 0.2919 | 1,166.488 | 0.14668 | -401.939843 | -401.930973 | -401.930029 | -401.973135 | 33.441 | CC12CC1(O)C(C2)C#N | CC12CC(C#N)C1(O)C2 | false | CCC1CC2(C)CC12C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
110,881 | 2.33926 | 1.39387 | 1.18419 | 2.1326 | 81.74 | -0.2144 | 0.0699 | 0.2843 | 1,189.3409 | 0.1951 | -404.327835 | -404.318835 | -404.317891 | -404.361551 | 34.749 | CCN1C2CC(O)CC12 | CCN1C2CC(O)CC21 | false | CCC1C2CC(C)CC12 | C1CC2NC2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
67,430 | 2.65572 | 1.50038 | 1.23227 | 3.3115 | 74.51 | -0.2397 | -0.023 | 0.2167 | 1,055.7638 | 0.13463 | -421.773305 | -421.765336 | -421.764392 | -421.805878 | 30.034 | CC12C3OC1CC23C=O | CC12C3CC1(C=O)C2O3 | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
1,990 | 6.61115 | 1.67245 | 1.42544 | 3.1767 | 53.99 | -0.2423 | 0.0284 | 0.2707 | 818.7639 | 0.113328 | -361.725394 | -361.718223 | -361.717279 | -361.757171 | 25.498 | NC(=O)CC1CO1 | NC(=O)CC1CO1 | true | CC(C)CC1CC1 | C1CO1 | 101.105 | 23.5514 | -0.7394 | 2 | 1 |
86,356 | 2.50527 | 1.22007 | 0.88586 | 1.2298 | 81.76 | -0.2221 | 0.0525 | 0.2747 | 1,327.7596 | 0.168789 | -403.085358 | -403.075612 | -403.074668 | -403.120114 | 36.217 | CN1CC(O)C1CC#C | C#CCC1C(O)CN1C | false | CCCC1C(C)CC1C | C1CNC1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
101,577 | 2.71558 | 0.86837 | 0.76467 | 2.1945 | 80.52 | -0.2471 | 0.0647 | 0.3118 | 1,632.6039 | 0.191954 | -441.540747 | -441.529408 | -441.528464 | -441.579123 | 39.116 | CCC(C)NC(=O)OC | CCC(C)NC(=O)OC | true | CCC(C)CC(C)CC | 131.175 | 35.2937 | 1.1409 | 2 | 1 | |
81,430 | 3.25722 | 1.42345 | 1.31277 | 1.5071 | 85.55 | -0.222 | 0.0958 | 0.3178 | 1,102.7423 | 0.195708 | -367.161843 | -367.153787 | -367.152843 | -367.193695 | 33.275 | CC1C2CC1C1(C)CN21 | CC1C2CC1C1(C)CN21 | true | CC1C2CC1C1(C)CC21 | C1C2CC1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
129,297 | 2.38486 | 1.95572 | 1.31099 | 3.9937 | 71.02 | -0.2737 | -0.1037 | 0.1699 | 938.1848 | 0.089307 | -448.866112 | -448.858725 | -448.857781 | -448.898855 | 26.771 | N=C1ON=CC=NC1=N | N=c1nccnoc1=N | false | CC1CCCCCC1C | N=c1nccnoc1=N | 124.103 | 26.0074 | -0.97146 | 5 | 2 |
57,831 | 3.12444 | 1.05064 | 0.88101 | 4.1223 | 71.19 | -0.2776 | -0.1313 | 0.1463 | 1,321.8961 | 0.120728 | -437.917798 | -437.907795 | -437.906851 | -437.95378 | 34.005 | CC(C)C(=O)C(=O)C#N | CC(C)C(=O)C(=O)C#N | true | CCC(C)C(C)C(C)C | 125.127 | 30.465 | 0.30418 | 3 | 0 | |
24,643 | 4.52552 | 1.13403 | 0.97648 | 2.8417 | 81.84 | -0.2465 | -0.0318 | 0.2147 | 1,203.6514 | 0.139156 | -380.914634 | -380.907412 | -380.906467 | -380.946811 | 27.676 | C1CC1C1=NC=NC=C1 | c1cc(C2CC2)ncn1 | false | C1CCC(C2CC2)CC1 | c1cc(C2CC2)ncn1 | 120.155 | 34.007 | 1.354 | 2 | 0 |
117,652 | 2.63499 | 0.91728 | 0.80493 | 0.4118 | 85.03 | -0.2572 | 0.0647 | 0.3219 | 1,574.6005 | 0.225433 | -426.628209 | -426.61633 | -426.615386 | -426.665048 | 43.846 | CC(C)C(C)(O)CCO | CC(C)C(C)(O)CCO | true | CCCC(C)(C)C(C)C | 132.203 | 37.1646 | 0.7758 | 2 | 2 | |
101,566 | 2.57565 | 0.90995 | 0.79528 | 2.1564 | 83.02 | -0.2365 | -0.0041 | 0.2324 | 1,604.2183 | 0.20175 | -425.448615 | -425.437055 | -425.436111 | -425.486824 | 40.055 | CCC(=O)CC(C)OC | CCC(=O)CC(C)OC | true | CCC(C)CC(C)CC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
65,486 | 2.9447 | 1.22214 | 1.01777 | 2.3516 | 76.33 | -0.2753 | 0.0297 | 0.305 | 1,202.0277 | 0.146438 | -401.935545 | -401.9269 | -401.925956 | -401.969053 | 32.59 | CC1(CC2(CO2)C1)C#N | CC1(C#N)CC2(CO2)C1 | false | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CO2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
102,344 | 1.78472 | 1.40287 | 1.33489 | 4.1391 | 70.06 | -0.2669 | -0.0248 | 0.2421 | 1,126.6311 | 0.122347 | -434.05607 | -434.046023 | -434.045078 | -434.090956 | 34.738 | COC(CN)(C#N)C#N | COC(C#N)(C#N)CN | false | CCC(CC)(CC)CC | 125.131 | 30.0204 | -0.62254 | 4 | 1 | |
85,709 | 2.3617 | 1.44596 | 1.03259 | 4.6324 | 79.05 | -0.2528 | 0.0129 | 0.2657 | 1,175.3135 | 0.134965 | -380.826776 | -380.817762 | -380.816817 | -380.860686 | 33.123 | CC1NC(C#C)C1C#N | C#CC1NC(C)C1C#N | false | CCC1CC(C)C1CC | C1CNC1 | 120.155 | 34.3217 | 0.11968 | 2 | 1 |
7,339 | 4.70589 | 1.04816 | 0.86735 | 1.8377 | 62.97 | -0.2416 | -0.0599 | 0.1817 | 1,261.3064 | 0.129211 | -417.075493 | -417.066334 | -417.06539 | -417.109859 | 32.199 | NC(=N)C(=O)CCO | N=C(N)C(=O)CCO | false | CCCC(C)C(C)C | 116.12 | 28.6239 | -1.12613 | 3 | 3 | |
28,201 | 4.62772 | 1.20692 | 0.97925 | 1.094 | 81.1 | -0.1741 | 0.0273 | 0.2015 | 1,210.3077 | 0.150104 | -401.972937 | -401.965129 | -401.964185 | -402.005246 | 29.811 | CC1=CC2=C(CCN2)O1 | Cc1cc2c(o1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2c(o1)CCN2 | 123.155 | 35.6387 | 1.55602 | 2 | 1 |
115,113 | 3.13114 | 1.20482 | 0.94663 | 2.1578 | 81.64 | -0.2354 | -0.0027 | 0.2328 | 1,290.1149 | 0.1714 | -403.153371 | -403.144458 | -403.143514 | -403.187518 | 33.021 | CCC1OC=NCC=C1 | CCC1C=CCN=CO1 | false | CCC1CCCCCC1 | C1=CCOC=NC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
121,212 | 2.33996 | 1.06389 | 0.79268 | 3.8477 | 80.56 | -0.2411 | -0.0145 | 0.2266 | 1,499.1732 | 0.18035 | -424.219441 | -424.209489 | -424.208545 | -424.2556 | 35.198 | CCOC1CCC1C=O | CCOC1CCC1C=O | true | CCCC1CCC1CC | C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
81,873 | 2.91165 | 1.52082 | 1.15518 | 4.6969 | 72.67 | -0.2365 | 0.0548 | 0.2913 | 1,097.5215 | 0.147303 | -439.125871 | -439.117338 | -439.116394 | -439.1589 | 31.861 | CN1C2CC2(C)OC1=O | CN1C(=O)OC2(C)CC12 | false | CC1CC2(C)CC2C1C | O=C1NC2CC2O1 | 127.143 | 31.054 | 0.5994 | 2 | 0 |
89,924 | 3.00984 | 1.34346 | 1.10902 | 4.8767 | 79.93 | -0.2312 | 0.0081 | 0.2394 | 1,148.5728 | 0.159989 | -382.043422 | -382.035031 | -382.034087 | -382.076647 | 31.961 | CC1CC2(CCN12)C#N | CC1CC2(C#N)CCN12 | false | CCC12CCC1C(C)C2 | C1CN2CCC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
69,983 | 2.7864 | 1.64607 | 1.54044 | 0.167 | 87.41 | -0.245 | 0.0864 | 0.3314 | 1,027.7215 | 0.209742 | -351.160955 | -351.153587 | -351.152643 | -351.192013 | 32.02 | CC12CC1C1CCC2C1 | CC12CC1C1CCC2C1 | true | CC12CC1C1CCC2C1 | C1CC2CC1C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
82,946 | 2.18354 | 1.78042 | 1.51478 | 2.3022 | 82.2 | -0.2005 | 0.0728 | 0.2734 | 1,036.431 | 0.183228 | -383.217965 | -383.20947 | -383.208526 | -383.250482 | 33.536 | CN1C2CC3NC3C12C | CN1C2CC3NC3C21C | false | CC1C2CC3CC3C12C | C1C2NC2C2NC12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
101,908 | 5.8027 | 0.5233 | 0.50599 | 2.3951 | 70.23 | -0.2707 | 0.0043 | 0.275 | 2,084.8612 | 0.156779 | -497.310935 | -497.30058 | -497.299635 | -497.348108 | 35.683 | OCC(O)CCOC=O | O=COCCC(O)CO | false | CCCCCC(C)CC | 134.131 | 29.7256 | -1.0973 | 4 | 2 | |
80,873 | 2.19954 | 1.96818 | 1.61543 | 2.0227 | 77.68 | -0.2371 | 0.0878 | 0.325 | 965.216 | 0.172583 | -403.098978 | -403.091433 | -403.090489 | -403.130284 | 31.668 | CC12CC(C3CN13)C2O | CC12CC(C3CN31)C2O | false | CC1C2CC1(C)C1CC21 | C1C2CC1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
50,410 | 2.20264 | 1.71817 | 1.09815 | 3.1642 | 75.01 | -0.2506 | -0.0255 | 0.2251 | 1,094.1259 | 0.135064 | -421.823053 | -421.814955 | -421.814011 | -421.856903 | 29.892 | O=CC1CC=CC11CO1 | O=CC1CC=CC12CO2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CO2 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
53,892 | 5.04947 | 0.72753 | 0.63845 | 18.2805 | 70.14 | -0.1725 | -0.0824 | 0.0901 | 1,627.8392 | 0.110167 | -491.080227 | -491.070736 | -491.069792 | -491.116561 | 32.509 | [O-]C(=O)C(=O)CNC=[NH2+] | [NH2+]=CNCC(=O)C(=O)[O-] | false | CCCCC(C)C(C)C | 130.103 | 26.0061 | -4.3176 | 3 | 2 | |
613 | 7.11842 | 2.52096 | 2.1016 | 4.3878 | 47.84 | -0.2437 | -0.0148 | 0.2289 | 586.8932 | 0.095101 | -306.355655 | -306.349478 | -306.348534 | -306.385395 | 21.753 | OC1CC1C=O | O=CC1CC1O | false | CCC1CC1C | C1CC1 | 86.09 | 20.1778 | -0.4339 | 2 | 1 |
104,910 | 2.09163 | 1.44564 | 1.01332 | 2.0039 | 86.13 | -0.2351 | 0.0553 | 0.2904 | 1,272.1561 | 0.178382 | -387.047623 | -387.037003 | -387.036059 | -387.082474 | 39.968 | CCC1(CC1(C)O)C#C | C#CC1(CC)CC1(C)O | false | CCC1(CC)CC1(C)C | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
35,826 | 2.53829 | 1.75166 | 1.30818 | 4.9857 | 67.14 | -0.2734 | 0.0112 | 0.2847 | 977.6124 | 0.126066 | -437.869466 | -437.862046 | -437.861101 | -437.902291 | 27.299 | N#CC1OCC2COC12 | N#CC1OCC2COC21 | false | CCC1CCC2CCC12 | C1OCC2OCC12 | 125.127 | 28.583 | -0.07622 | 3 | 0 |
51,615 | 5.05081 | 0.78814 | 0.75132 | 3.4974 | 77.32 | -0.2365 | -0.0227 | 0.2137 | 1,529.5365 | 0.157076 | -423.001293 | -422.992312 | -422.991368 | -423.036452 | 32.665 | O=CCC1CC2(CC2)O1 | O=CCC1CC2(CC2)O1 | true | CCCC1CC2(CC2)C1 | C1CC2(CC2)O1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
71,155 | 2.65502 | 1.83906 | 1.47345 | 2.5662 | 78.53 | -0.2341 | 0.0681 | 0.3022 | 969.104 | 0.160198 | -381.985492 | -381.977908 | -381.976963 | -382.017061 | 30.603 | CC12CC3C(N13)C21CN1 | CC12CC3C(N31)C21CN1 | false | CC12CC3C1C3C21CC1 | C1C2C3N2C1C31CN1 | 122.171 | 33.1707 | -0.4428 | 2 | 1 |
106,940 | 3.65201 | 1.12766 | 1.00707 | 1.9129 | 72.4 | -0.2392 | -0.0197 | 0.2195 | 1,195.8815 | 0.148344 | -439.08242 | -439.074058 | -439.073113 | -439.115767 | 31.639 | OCC12CC1C(=O)CN2 | O=C1CNC2(CO)CC12 | false | CCC12CCC(C)C1C2 | O=C1CNC2CC12 | 127.143 | 30.9335 | -1.0903 | 3 | 2 |
101,304 | 2.92548 | 0.98343 | 0.81297 | 2.9525 | 85.31 | -0.2381 | -0.0284 | 0.2097 | 1,475.7751 | 0.191553 | -404.332978 | -404.322711 | -404.321767 | -404.368465 | 37.431 | CCC(C)N1CC1C=O | CCC(C)N1CC1C=O | true | CCC(C)C1CC1CC | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
17,526 | 4.66042 | 1.76885 | 1.64786 | 2.2304 | 63.15 | -0.2351 | 0.062 | 0.2971 | 818.7967 | 0.130731 | -383.663924 | -383.657202 | -383.656258 | -383.694847 | 26.352 | OCC12CC3C(O1)C23 | OCC12CC3C(O1)C32 | false | CCC12CC3C(C1)C32 | C1C2OC3C1C23 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
96,235 | 2.26045 | 1.55844 | 1.14046 | 2.0567 | 82.93 | -0.2406 | 0.0131 | 0.2538 | 1,178.8401 | 0.195011 | -404.361868 | -404.352689 | -404.351745 | -404.395617 | 35.048 | CC1CCOC=NC1C | CC1CCOC=NC1C | true | CC1CCCCCC1C | C1=NCCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
3,827 | 10.19357 | 2.07678 | 1.72528 | 1.3668 | 43.86 | -0.3473 | -0.1177 | 0.2295 | 614.0591 | 0.031734 | -370.291993 | -370.286954 | -370.28601 | -370.320977 | 16.954 | N#CC1=NON=N1 | N#Cc1nnon1 | false | CCC1CCCC1 | c1nnon1 | 96.049 | 16.808 | -0.66372 | 5 | 0 |
21,726 | 5.05119 | 1.41704 | 1.14275 | 3.9703 | 59.45 | -0.2262 | 0.0286 | 0.2548 | 991.7151 | 0.109773 | -412.054483 | -412.047208 | -412.046264 | -412.086193 | 26.789 | [NH3+]CC1=N[N-]C(O)=N1 | [NH3+]Cc1n[n-]c(O)n1 | false | CCC1CCC(C)C1 | c1nc[n-]n1 | 114.108 | 23.6089 | -2.1187 | 3 | 2 |
36,639 | 3.34571 | 1.09485 | 0.96492 | 2.042 | 76.81 | -0.2272 | 0.0366 | 0.2638 | 1,249.3352 | 0.14675 | -401.819887 | -401.81153 | -401.810585 | -401.853721 | 31.844 | C#CCNC1C2CC1O2 | C#CCNC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
79,108 | 2.61177 | 2.06779 | 1.57954 | 3.7216 | 67.6 | -0.2257 | -0.0025 | 0.2232 | 876.2973 | 0.125559 | -437.865501 | -437.858621 | -437.857677 | -437.896682 | 27.104 | CN1C2C3OC(=O)C1C23 | CN1C2C(=O)OC3C2C31 | false | CC1CC2C3C(C)C1C23 | O=C1OC2C3NC1C32 | 125.127 | 28.709 | -0.7758 | 3 | 0 |
80,822 | 2.02244 | 1.80304 | 1.62339 | 4.1484 | 75.04 | -0.2285 | -0.0004 | 0.2281 | 990.9545 | 0.159174 | -423.042539 | -423.034188 | -423.033244 | -423.075005 | 32.618 | CC12CC(CC1=O)C2O | CC12CC(CC1=O)C2O | true | CC1CC2CC1(C)C2C | O=C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
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