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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
77,019 | 2.31612 | 1.20025 | 0.94619 | 4.1667 | 82.03 | -0.2675 | 0.0271 | 0.2947 | 1,294.57 | 0.145885 | -364.785215 | -364.775627 | -364.774682 | -364.820141 | 34.733 | CC1C(CC#C)C1C#N | C#CCC1C(C)C1C#N | false | CCCC1C(C)C1CC | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
117,264 | 2.73954 | 1.01412 | 0.80308 | 2.6622 | 80.53 | -0.2401 | -0.0129 | 0.2272 | 1,493.8043 | 0.18066 | -424.219622 | -424.209565 | -424.208621 | -424.256469 | 35.014 | COCC(=O)C1CCC1 | COCC(=O)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
1,099 | 3.17463 | 2.2915 | 1.90776 | 2.5974 | 67.15 | -0.2367 | -0.0077 | 0.229 | 809.0495 | 0.168115 | -310.952875 | -310.943784 | -310.94284 | -310.985913 | 32.977 | CC(=O)C(C)(C)C | CC(=O)C(C)(C)C | true | CC(C)C(C)(C)C | 100.161 | 30.136 | 1.6215 | 1 | 0 | |
70,186 | 3.37532 | 1.3279 | 1.12758 | 2.492 | 74.97 | -0.2288 | -0.0211 | 0.2077 | 1,123.901 | 0.15869 | -423.035973 | -423.027691 | -423.026747 | -423.068731 | 32.267 | CC12CC1CC(=O)CO2 | CC12CC1CC(=O)CO2 | true | CC1CCC2(C)CC2C1 | O=C1COC2CC2C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
85,829 | 2.42159 | 1.25324 | 1.09613 | 1.5087 | 82.88 | -0.2135 | 0.0324 | 0.2458 | 1,237.7599 | 0.167217 | -403.087949 | -403.077772 | -403.076828 | -403.12248 | 37.831 | CC1N(C)CC1(O)C#C | C#CC1(O)CN(C)C1C | false | CCC1(C)CC(C)C1C | C1CNC1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
98,681 | 3.33558 | 0.91121 | 0.8654 | 3.4678 | 74.2 | -0.2618 | -0.0275 | 0.2343 | 1,407.8212 | 0.155977 | -460.167481 | -460.157613 | -460.156669 | -460.202327 | 36.367 | CC1(O)CC1C(=O)CO | CC1(O)CC1C(=O)CO | true | CCC(C)C1CC1(C)C | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
31,339 | 3.98866 | 1.21548 | 0.95185 | 3.3276 | 82.1 | -0.1701 | 0.0453 | 0.2154 | 1,237.5012 | 0.150178 | -398.120657 | -398.112399 | -398.111455 | -398.154148 | 30.237 | CNC1=C2CCN2C=N1 | CNc1ncn2c1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 123.159 | 35.4777 | 0.4809 | 3 | 1 |
51,643 | 3.79205 | 1.0162 | 0.99973 | 5.019 | 74.06 | -0.2555 | 0.0247 | 0.2802 | 1,255.8726 | 0.148059 | -439.072167 | -439.06405 | -439.063106 | -439.106032 | 30 | N=COC1CC2OC2C1 | N=COC1CC2OC2C1 | true | CCCC1CC2CC2C1 | C1CC2OC2C1 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
79,960 | 2.51337 | 1.57849 | 1.3648 | 1.2122 | 86.96 | -0.2191 | 0.0097 | 0.2289 | 1,091.6044 | 0.193812 | -367.192561 | -367.183614 | -367.18267 | -367.225195 | 35.682 | CN1C2C=CC(C)(C)C12 | CN1C2C=CC(C)(C)C21 | false | CC1C2CCC(C)(C)C12 | C1=CC2NC2C1 | 123.199 | 38.26 | 1.265 | 1 | 0 |
93,254 | 2.73837 | 1.33091 | 0.96021 | 3.0556 | 76.14 | -0.2283 | -0.0268 | 0.2015 | 1,240.1056 | 0.171649 | -440.305561 | -440.296892 | -440.295948 | -440.338649 | 33.341 | CN1CCC(=O)C(O)C1 | CN1CCC(=O)C(O)C1 | true | CC1CCC(C)C(C)C1 | O=C1CCNCC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
120,958 | 4.43199 | 0.76587 | 0.71532 | 0.2777 | 92.52 | -0.2573 | 0.0812 | 0.3385 | 1,717.6698 | 0.230465 | -352.365505 | -352.356091 | -352.355146 | -352.400219 | 36.342 | CCCC1CC2CC2C1 | CCCC1CC2CC2C1 | true | CCCC1CC2CC2C1 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
49,695 | 3.15071 | 1.31409 | 1.13646 | 2.3621 | 72.68 | -0.2721 | -0.0661 | 0.206 | 1,070.227 | 0.112319 | -416.773789 | -416.765861 | -416.764917 | -416.806562 | 28.845 | O=CC1N2CCC12C#N | N#CC12CCN1C2C=O | false | CCC1C2CCC12CC | C1CN2CC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
61,963 | 2.86101 | 0.7545 | 0.62108 | 5.518 | 79.6 | -0.2737 | 0.0108 | 0.2845 | 1,745.898 | 0.157469 | -419.228601 | -419.21834 | -419.217396 | -419.26523 | 35.362 | CC(CCC#N)OC=N | CC(CCC#N)OC=N | true | CCCCC(C)CCC | 126.159 | 34.1777 | 1.30235 | 3 | 1 | |
95,373 | 2.62851 | 1.57939 | 1.13996 | 1.8705 | 76.6 | -0.2415 | 0.0707 | 0.3123 | 1,123.3516 | 0.185246 | -424.238379 | -424.230356 | -424.229412 | -424.271122 | 31.182 | CC1COC2COCC12 | CC1COC2COCC12 | true | CC1CCC2CCCC12 | C1CC2COCC2O1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
35,183 | 3.37624 | 1.19401 | 1.09225 | 2.4492 | 83.4 | -0.2226 | 0.0523 | 0.2749 | 1,165.4932 | 0.147081 | -364.711997 | -364.703937 | -364.702993 | -364.744535 | 31.876 | C#CC1CC11CC2NC12 | C#CC1CC12CC1NC12 | false | CCC1CC12CC1CC12 | C1CC12CC1NC12 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
30,557 | 6.29404 | 0.76458 | 0.70241 | 1.834 | 81.37 | -0.2006 | 0.0148 | 0.2154 | 1,594.7669 | 0.13614 | -418.031849 | -418.023215 | -418.022271 | -418.065957 | 31.389 | CN=COC1=CC=CN1 | CN=COc1ccc[nH]1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 124.143 | 35.8367 | 1.0516 | 2 | 1 |
3,113 | 6.05924 | 2.17619 | 1.88376 | 1.6551 | 64.85 | -0.2335 | 0.0191 | 0.2526 | 696.3935 | 0.113408 | -287.358011 | -287.351719 | -287.350774 | -287.387818 | 24.239 | C#CC12CN1CC2 | C#CC12CCN1C2 | false | CCC12CCC1C2 | C1CN2CC12 | 93.129 | 27.754 | 0.0777 | 1 | 0 |
97,777 | 2.77855 | 0.81448 | 0.69094 | 0.6419 | 92.3 | -0.2292 | 0.0347 | 0.2639 | 1,700.4338 | 0.156796 | -348.687375 | -348.677265 | -348.676321 | -348.724828 | 36.231 | CCC#CC1CC1C#C | C#CC1CC1C#CCC | false | CCCCC1CC1CC | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
18,227 | 4.43449 | 1.5524 | 1.30622 | 3.1452 | 64.67 | -0.2473 | -0.0238 | 0.2235 | 928.0424 | 0.131021 | -383.74372 | -383.736714 | -383.73577 | -383.775442 | 26.008 | O=CC1CCC2OC12 | O=CC1CCC2OC12 | true | CCC1CCC2CC12 | C1CC2OC2C1 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
25,015 | 4.30847 | 1.08269 | 0.9184 | 3.6032 | 70.36 | -0.1994 | 0.0078 | 0.2072 | 1,219.5528 | 0.113379 | -453.939312 | -453.931705 | -453.930761 | -453.971857 | 28.579 | N=C1NC(=CO1)C1CO1 | N=c1[nH]c(C2CO2)co1 | false | CC1CCC(C2CC2)C1 | N=c1[nH]c(C2CO2)co1 | 126.115 | 27.6064 | 0.15847 | 3 | 2 |
51,358 | 3.60466 | 1.18131 | 1.05379 | 3.5483 | 77.28 | -0.218 | 0.0201 | 0.2381 | 1,177.7658 | 0.14754 | -401.858913 | -401.850947 | -401.850002 | -401.892525 | 30.253 | N=COC1C2C3CC3C12 | N=COC1C2C3CC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1CC21 | 123.155 | 32.2337 | 0.87437 | 2 | 1 |
39,554 | 2.81115 | 2.2364 | 1.74291 | 1.95 | 71.17 | -0.2309 | -0.009 | 0.2219 | 818.6992 | 0.128248 | -400.748436 | -400.742477 | -400.741533 | -400.778459 | 25.083 | O1C=NC2C3C=CC1C23 | C1=CC2C3N=COC1C23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3N=COC1C23 | 121.139 | 33.273 | 0.5979 | 2 | 0 |
5,036 | 3.48521 | 2.30499 | 1.39942 | 3.7931 | 71.19 | -0.2114 | -0.0337 | 0.1777 | 847.4273 | 0.121153 | -362.73548 | -362.728605 | -362.727661 | -362.766598 | 25.822 | CN1C=CC=CC1=O | Cn1ccccc1=O | false | CC1CCCCC1C | O=c1cccc[nH]1 | 109.128 | 31.683 | 0.3853 | 2 | 0 |
83,217 | 2.65222 | 1.52327 | 1.28509 | 3.6466 | 74.71 | -0.2665 | 0.0358 | 0.3023 | 1,038.0864 | 0.149788 | -401.961138 | -401.953185 | -401.952241 | -401.993642 | 30.655 | OC1C2CCC(C#N)C12 | N#CC1CCC2C(O)C12 | false | CCC1CCC2C(C)C12 | C1CC2CC2C1 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
77,823 | 2.41195 | 1.60614 | 1.37812 | 4.1879 | 76.97 | -0.2469 | 0.0327 | 0.2796 | 1,053.2588 | 0.159522 | -419.210266 | -419.201689 | -419.200745 | -419.243143 | 32.578 | CC1N2C(=N)OCC12C | CC1N2C(=N)OCC12C | true | CC1CCC2(C)C(C)C12 | N=C1OCC2CN12 | 126.159 | 33.3847 | 0.41417 | 2 | 1 |
78,501 | 2.46319 | 1.61582 | 1.28631 | 0.9522 | 75.34 | -0.2222 | 0.0666 | 0.2888 | 1,074.8967 | 0.157617 | -422.963749 | -422.955158 | -422.954214 | -422.996355 | 33.443 | CC1C2C3(C)OC1C23O | CC1C2OC3(C)C1C23O | false | CC1C2CC3(C)C1C23C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
117,214 | 3.77473 | 0.80265 | 0.72135 | 1.8735 | 77.31 | -0.2435 | 0.0128 | 0.2563 | 1,608.9303 | 0.168655 | -440.283662 | -440.273359 | -440.272415 | -440.320065 | 36.071 | CC1CN1C(=O)CCO | CC1CN1C(=O)CCO | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
99,039 | 4.8168 | 0.77439 | 0.67553 | 0.4787 | 79.52 | -0.2395 | 0.0028 | 0.2423 | 1,674.8156 | 0.156692 | -456.39498 | -456.383967 | -456.383023 | -456.434668 | 36.398 | COC(=O)NC(C)=NC | CN=C(C)NC(=O)OC | false | CCC(C)CC(C)CC | 130.147 | 34.5737 | 0.3906 | 3 | 1 | |
64,917 | 2.25562 | 1.46789 | 1.04765 | 3.1306 | 75.58 | -0.2722 | -0.05 | 0.2223 | 1,161.917 | 0.133095 | -418.012021 | -418.002349 | -418.001404 | -418.046549 | 34.354 | CC1(NC1(C)C#N)C=O | CC1(C#N)NC1(C)C=O | false | CCC1(C)CC1(C)CC | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
119,773 | 3.7666 | 0.82693 | 0.71453 | 0.9552 | 84.39 | -0.2391 | 0.0329 | 0.272 | 1,679.0545 | 0.193888 | -404.387095 | -404.377102 | -404.376158 | -404.423341 | 35.629 | CCCC1=NC(C)CO1 | CCCC1=NC(C)CO1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
77,764 | 2.86419 | 1.51717 | 1.15122 | 4.1975 | 73.28 | -0.2474 | 0.0037 | 0.2511 | 1,077.7044 | 0.134749 | -421.764393 | -421.756582 | -421.755637 | -421.79649 | 30.32 | CC1C2C(=O)C1C21CO1 | CC1C2C(=O)C1C21CO1 | true | CC1C2C(C)C1C21CC1 | O=C1C2CC1C21CO1 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
80,503 | 2.18137 | 1.48166 | 1.23408 | 5.7058 | 77.89 | -0.2444 | -0.0009 | 0.2435 | 1,113.3826 | 0.14822 | -398.088276 | -398.079463 | -398.078519 | -398.121456 | 33.208 | CC1N2CC(N)C12C#N | CC1N2CC(N)C12C#N | true | CCC12C(C)CC1C2C | C1CN2CC12 | 123.159 | 32.4874 | -0.70622 | 3 | 1 |
107,312 | 2.77058 | 1.43091 | 1.13637 | 1.9425 | 68.89 | -0.222 | 0.0474 | 0.2694 | 1,099.2603 | 0.136823 | -455.143662 | -455.135453 | -455.134509 | -455.176348 | 31.682 | NC1=NC2CC2(CO)O1 | NC1=NC2CC2(CO)O1 | true | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 128.131 | 30.9292 | -1.1653 | 4 | 2 |
121,096 | 4.74091 | 0.83938 | 0.77327 | 0.7335 | 77.38 | -0.2354 | 0.0272 | 0.2625 | 1,529.5962 | 0.170341 | -440.298138 | -440.28844 | -440.287496 | -440.333885 | 33.818 | COCC1COC(C)=N1 | COCC1COC(C)=N1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
131,518 | 3.06594 | 1.60398 | 1.15844 | 3.2442 | 67.58 | -0.256 | -0.045 | 0.2111 | 1,009.9672 | 0.113241 | -453.91986 | -453.912285 | -453.911341 | -453.952172 | 27.992 | OC1CCC2=C1ON=N2 | OC1CCc2nnoc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2C1 | 126.115 | 27.5788 | 0.0492 | 4 | 1 |
86,368 | 2.31012 | 1.19348 | 0.93836 | 2.588 | 77.15 | -0.2525 | 0.0219 | 0.2744 | 1,321.0304 | 0.169648 | -440.302162 | -440.292325 | -440.291381 | -440.338452 | 35.039 | CC1OC(C)C1NC=O | CC1OC(C)C1NC=O | true | CCCC1C(C)CC1C | C1COC1 | 129.159 | 32.9967 | -0.0918 | 2 | 1 |
109,440 | 2.15622 | 1.43234 | 1.07461 | 2.1219 | 72.47 | -0.226 | -0.0262 | 0.1998 | 1,198.9364 | 0.155322 | -460.156619 | -460.146705 | -460.145761 | -460.191294 | 36.151 | COC1C(=O)CC1(C)O | COC1C(=O)CC1(C)O | true | CCC1C(C)CC1(C)C | O=C1CCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
995 | 3.88827 | 3.17034 | 1.78537 | 2.0775 | 67.42 | -0.191 | 0.0511 | 0.2421 | 718.2272 | 0.137574 | -288.682324 | -288.675088 | -288.674144 | -288.713769 | 26.091 | CN1C=CC=C1C | Cc1cccn1C | false | CC1CCCC1C | c1cc[nH]c1 | 95.145 | 30.15 | 1.33352 | 1 | 0 |
110,466 | 3.99811 | 1.42495 | 1.28346 | 1.0997 | 73.59 | -0.2263 | 0.0687 | 0.2949 | 1,023.6585 | 0.14891 | -401.869756 | -401.862634 | -401.861689 | -401.901558 | 28.054 | COC1C2C3C2N2C3C12 | COC1C2C3C2N2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2N2C1C32 | 123.155 | 30.98 | -0.304 | 2 | 0 |
102,119 | 1.99096 | 1.30438 | 0.92854 | 3.737 | 84.49 | -0.2352 | 0.0285 | 0.2637 | 1,366.6369 | 0.194548 | -404.365578 | -404.355999 | -404.355055 | -404.400522 | 35.285 | CCN(C=O)C1CCC1 | CCN(C=O)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
125,668 | 2.95245 | 1.26379 | 0.9574 | 1.9017 | 82.49 | -0.2152 | 0.028 | 0.2432 | 1,256.2817 | 0.160806 | -382.087056 | -382.078424 | -382.07748 | -382.122001 | 32.059 | CC1=NNC=C1C1CC1 | Cc1n[nH]cc1C1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1C1CC1 | 122.171 | 35.2997 | 1.59552 | 1 | 1 |
132,409 | 3.67602 | 1.11469 | 0.85533 | 2.0926 | 74.6 | -0.2597 | -0.0697 | 0.19 | 1,220.6884 | 0.101457 | -444.733109 | -444.726015 | -444.725071 | -444.764935 | 26.816 | FC1=CC(C=O)=CC=C1 | O=Cc1cccc(F)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 124.114 | 31.7875 | 1.6382 | 1 | 0 |
9,975 | 3.16361 | 1.42406 | 1.02538 | 2.4279 | 70.44 | -0.2545 | -0.0362 | 0.2182 | 1,084.1762 | 0.102797 | -345.338875 | -345.329999 | -345.329055 | -345.372986 | 30.903 | O=CC(CC#C)C#C | C#CCC(C#C)C=O | false | CCCC(CC)CC | 106.124 | 31.837 | 0.458 | 1 | 0 | |
101,305 | 2.34253 | 1.04036 | 0.88208 | 2.7046 | 80.62 | -0.2435 | -0.0203 | 0.2233 | 1,430.4259 | 0.180129 | -424.225374 | -424.215144 | -424.2142 | -424.261257 | 36.969 | CCC(O)C1CC1C=O | CCC(O)C1CC1C=O | true | CCC(C)C1CC1CC | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
131,027 | 2.82646 | 1.67801 | 1.05292 | 4.5194 | 69.75 | -0.262 | -0.096 | 0.166 | 1,032.0246 | 0.090388 | -452.792816 | -452.785729 | -452.784785 | -452.824748 | 25.946 | O=CN1N=CC=CC1=O | O=Cn1ncccc1=O | false | CCC1CCCCC1C | O=c1cccn[nH]1 | 124.099 | 30.6455 | -0.7184 | 4 | 0 |
19,238 | 3.17562 | 2.08243 | 1.60549 | 3.4758 | 68.42 | -0.2297 | 0.012 | 0.2417 | 836.0193 | 0.13085 | -342.744996 | -342.737615 | -342.736671 | -342.776511 | 27.569 | CN1C2CC2C1C#N | CN1C(C#N)C2CC21 | false | CCC1C(C)C2CC12 | C1NC2CC12 | 108.144 | 29.059 | 0.21248 | 2 | 0 |
63,495 | 3.01917 | 1.14265 | 0.98208 | 4.0057 | 77.04 | -0.2377 | 0.0328 | 0.2705 | 1,269.487 | 0.168023 | -440.300926 | -440.290713 | -440.289769 | -440.335672 | 37.806 | CC1(O)CC1(C)NC=O | CC1(O)CC1(C)NC=O | true | CCCC1(C)CC1(C)C | C1CC1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
20,304 | 4.1415 | 1.79512 | 1.65042 | 1.1861 | 67.15 | -0.2264 | 0.0853 | 0.3117 | 842.392 | 0.143271 | -363.778876 | -363.771986 | -363.771041 | -363.810132 | 26.327 | C1OC1C1C2CCN12 | C1OC1C1C2CCN21 | false | C1CC1C1C2CCC21 | C1OC1C1C2CCN21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
44,157 | 2.99655 | 1.13042 | 0.96602 | 3.286 | 78.4 | -0.243 | -0.0143 | 0.2287 | 1,242.3803 | 0.134461 | -384.642889 | -384.634535 | -384.63359 | -384.676565 | 31.609 | O=C1CC2C(CC#C)C12 | C#CCC1C2CC(=O)C12 | false | CCCC1C2CC(C)C12 | O=C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
102,081 | 2.04622 | 1.40071 | 0.88878 | 3.817 | 73.61 | -0.239 | -0.0378 | 0.2013 | 1,310.4465 | 0.154259 | -460.165547 | -460.154877 | -460.153933 | -460.201901 | 36.301 | COC(C=O)C(C)C=O | COC(C=O)C(C)C=O | true | CCC(C)C(CC)CC | 130.143 | 32.089 | 0.0353 | 3 | 0 | |
2,989 | 5.21453 | 1.86628 | 1.48246 | 3.8044 | 62.16 | -0.2393 | 0.0279 | 0.2672 | 829.085 | 0.136585 | -325.784331 | -325.776816 | -325.775871 | -325.816093 | 26.632 | CN(C=O)C1CC1 | CN(C=O)C1CC1 | true | CCC(C)C1CC1 | C1CC1 | 99.133 | 26.849 | 0.237 | 1 | 0 |
117,208 | 3.51381 | 0.90193 | 0.77127 | 3.5656 | 81.13 | -0.241 | -0.0084 | 0.2326 | 1,545.7161 | 0.179416 | -424.219821 | -424.209523 | -424.208579 | -424.256033 | 36.824 | COCC(=O)C1(C)CC1 | COCC(=O)C1(C)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
94,169 | 2.45885 | 1.4132 | 1.17404 | 3.04 | 74.92 | -0.239 | 0.0365 | 0.2755 | 1,150.0267 | 0.169641 | -440.317003 | -440.307147 | -440.306202 | -440.352128 | 36.894 | CC1CCC1(O)C(N)=O | CC1CCC1(O)C(N)=O | true | CC(C)C1(C)CCC1C | C1CCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
118,783 | 2.99492 | 0.96513 | 0.8301 | 1.4979 | 87.46 | -0.232 | 0.0767 | 0.3087 | 1,528.962 | 0.214246 | -405.522204 | -405.510857 | -405.509912 | -405.558635 | 41.012 | COCC1(C)NC1(C)C | COCC1(C)NC1(C)C | true | CCCC1(C)CC1(C)C | C1CN1 | 129.203 | 37.4957 | 0.7733 | 2 | 1 |
5,140 | 5.67215 | 1.31536 | 1.20006 | 4.157 | 64.16 | -0.2378 | -0.0033 | 0.2345 | 969.2512 | 0.09684 | -361.504106 | -361.497329 | -361.496385 | -361.535985 | 24.298 | N#CCC1=CC=CO1 | N#CCc1ccco1 | false | CCCC1CCCC1 | c1ccoc1 | 107.112 | 28.025 | 1.34568 | 2 | 0 |
60,478 | 5.51955 | 0.50325 | 0.47805 | 4.8377 | 84.94 | -0.2621 | 0.0368 | 0.2989 | 2,283.6099 | 0.191541 | -404.36952 | -404.358396 | -404.357452 | -404.407432 | 38.493 | CC(C)OCCCC#N | CC(C)OCCCC#N | true | CCCCCCC(C)C | 127.187 | 35.935 | 1.71518 | 2 | 0 | |
35,467 | 3.30923 | 1.53944 | 1.4395 | 4.5558 | 72.05 | -0.265 | -0.0119 | 0.2531 | 940.8449 | 0.126856 | -400.754443 | -400.747735 | -400.74679 | -400.785547 | 26.885 | N#CC1OC2CC1C=C2 | N#CC1OC2C=CC1C2 | false | CCC1CC2CCC1C2 | C1=CC2CC1CO2 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
8,400 | 3.59141 | 1.72959 | 1.47955 | 1.7024 | 74.84 | -0.2311 | 0.0847 | 0.3158 | 952.1084 | 0.176203 | -348.94791 | -348.939823 | -348.938878 | -348.980186 | 31.311 | CC(C)C12CC(C1)O2 | CC(C)C12CC(C1)O2 | true | CC(C)C12CC(C1)C2 | C1C2CC1O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
122,766 | 5.51429 | 0.55716 | 0.51247 | 3.7555 | 75.65 | -0.2692 | -0.088 | 0.1811 | 2,073.8791 | 0.144258 | -439.099721 | -439.089295 | -439.088351 | -439.136944 | 34.76 | CCOCCC(=O)C#N | CCOCCC(=O)C#N | true | CCCCCC(C)CC | 127.143 | 31.73 | 0.50568 | 3 | 0 | |
43,668 | 5.62126 | 0.68995 | 0.66586 | 2.9449 | 83.81 | -0.239 | -0.0159 | 0.2231 | 1,712.427 | 0.181413 | -387.088425 | -387.079326 | -387.078382 | -387.123514 | 34.034 | O=C1CC(CC2CC2)C1 | O=C1CC(CC2CC2)C1 | true | CC1CC(CC2CC2)C1 | O=C1CC(CC2CC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
118,202 | 4.12085 | 0.64534 | 0.6124 | 3.3781 | 84.01 | -0.2445 | -0.01 | 0.2345 | 1,923.0834 | 0.201493 | -425.445083 | -425.433485 | -425.432541 | -425.483154 | 39.978 | COCC(C)CC(C)=O | COCC(C)CC(C)=O | true | CCCC(C)CC(C)C | 130.187 | 36.338 | 1.248 | 2 | 0 | |
115,282 | 3.42734 | 1.01011 | 0.96467 | 1.0399 | 81.95 | -0.2435 | 0.0817 | 0.3252 | 1,397.6015 | 0.203924 | -425.450582 | -425.440425 | -425.43948 | -425.485941 | 37.755 | CCC1OCC(C)(C)O1 | CCC1OCC(C)(C)O1 | true | CCC1CCC(C)(C)C1 | C1COCO1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
65,625 | 3.20692 | 1.27148 | 1.16171 | 3.0399 | 79.52 | -0.2652 | 0.0256 | 0.2908 | 1,128.9388 | 0.160833 | -382.052959 | -382.044595 | -382.043651 | -382.086003 | 32.244 | NC1(CC2CCC12)C#N | N#CC1(N)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 122.171 | 33.3624 | 0.63738 | 2 | 1 |
88,344 | 4.0699 | 0.92986 | 0.8392 | 5.5414 | 74.86 | -0.2406 | -0.0236 | 0.217 | 1,375.4601 | 0.135822 | -455.154727 | -455.145897 | -455.144953 | -455.189029 | 32.302 | OC1CC1C(=O)NC=N | N=CNC(=O)C1CC1O | false | CCCC(C)C1CC1C | C1CC1 | 128.131 | 31.0402 | -0.90953 | 3 | 3 |
13,383 | 6.40596 | 1.0386 | 0.91398 | 1.2233 | 65.68 | -0.2416 | 0.0306 | 0.2722 | 1,237.5436 | 0.142608 | -401.014065 | -401.005673 | -401.004729 | -401.048245 | 28.734 | OCCC1=NCCO1 | OCCC1=NCCO1 | true | CCCC1CCCC1 | C1=NCCO1 | 115.132 | 29.9568 | -0.2025 | 3 | 1 |
35,024 | 2.89359 | 1.3404 | 1.09744 | 2.3941 | 68.75 | -0.2904 | -0.0261 | 0.2643 | 1,063.7361 | 0.089514 | -415.580303 | -415.5728 | -415.571856 | -415.612654 | 27.179 | N#CC1C2OCC12C#N | N#CC1C2OCC12C#N | true | CCC1C2CCC12CC | C1OC2CC12 | 120.111 | 26.889 | 0.04856 | 3 | 0 |
9,060 | 5.19086 | 0.90016 | 0.80039 | 2.5292 | 62.89 | -0.3203 | -0.0074 | 0.3129 | 1,312.9358 | 0.106337 | -378.743142 | -378.734626 | -378.733682 | -378.776918 | 29.143 | OC(CCC#N)C#N | N#CCCC(O)C#N | false | CCCCC(C)CC | 110.116 | 26.4668 | 0.17466 | 3 | 1 | |
28,675 | 3.51573 | 1.02538 | 0.8691 | 4.1924 | 77.18 | -0.2253 | 0.0012 | 0.2265 | 1,326.8706 | 0.124291 | -400.803252 | -400.794757 | -400.793813 | -400.837417 | 30.337 | CC1=CC=C(CC#N)O1 | Cc1ccc(CC#N)o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 121.139 | 32.762 | 1.6541 | 2 | 0 |
69,727 | 3.69989 | 1.62227 | 1.42073 | 1.8514 | 73.94 | -0.2273 | 0.0728 | 0.3001 | 949.5331 | 0.148539 | -401.851413 | -401.84463 | -401.843685 | -401.882179 | 28.313 | CC12CN1C1C3OC1C23 | CC12CN1C1C3OC1C32 | false | CC12CC1C1C3CC1C32 | C1C2C3C4OC3C4N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
132,297 | 2.0118 | 1.79556 | 0.94908 | 6.2815 | 66.32 | -0.2225 | -0.0316 | 0.1908 | 1,109.7154 | 0.088815 | -497.917999 | -497.910469 | -497.909525 | -497.949958 | 28.755 | NC1=CC(=O)OC(F)=C1 | Nc1cc(F)oc(=O)c1 | false | CC1CC(C)CC(C)C1 | O=c1cccco1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
96,392 | 2.03359 | 1.64894 | 1.1792 | 4.5113 | 78.62 | -0.2655 | 0.0348 | 0.3003 | 1,136.4379 | 0.172548 | -403.179571 | -403.170988 | -403.170043 | -403.212594 | 32.735 | CC1CCOCC1C#N | CC1CCOCC1C#N | true | CCC1CCCCC1C | C1CCOCC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
29,355 | 2.05343 | 1.90006 | 0.98864 | 3.6589 | 72.29 | -0.1956 | 0.0005 | 0.1961 | 1,104.3534 | 0.102304 | -432.910077 | -432.901708 | -432.900764 | -432.94279 | 31.298 | NC1=COC(N)=C1C#N | N#Cc1c(N)coc1N | false | CCC1C(C)CCC1C | c1ccoc1 | 123.115 | 32.2478 | 0.31568 | 4 | 2 |
19,022 | 4.59307 | 1.73961 | 1.73046 | 2.6747 | 68.1 | -0.2187 | 0.0633 | 0.282 | 838.075 | 0.142752 | -363.77012 | -363.763525 | -363.762581 | -363.800521 | 26.278 | CN1C2C1C1OCC21 | CN1C2C3COC3C21 | false | CC1C2C3CCC3C12 | C1OC2C1C1NC12 | 111.144 | 28.569 | -0.3024 | 2 | 0 |
115,499 | 4.54337 | 0.72082 | 0.65617 | 0.0893 | 96.45 | -0.2938 | 0.0813 | 0.375 | 1,864.5939 | 0.253066 | -353.589705 | -353.579112 | -353.578168 | -353.626027 | 39.592 | CCC1CCC(CC)C1 | CCC1CCC(CC)C1 | true | CCC1CCC(CC)C1 | C1CCCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
58,546 | 2.31374 | 1.42067 | 1.19067 | 2.2174 | 72.18 | -0.2472 | -0.026 | 0.2212 | 1,140.3167 | 0.155307 | -460.160858 | -460.150834 | -460.149889 | -460.195685 | 36.203 | CC(O)C1(C)OCC1=O | CC(O)C1(C)OCC1=O | true | CC(C)C1(C)CCC1C | O=C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
70,420 | 2.75742 | 1.43777 | 1.24495 | 1.9998 | 81.75 | -0.2416 | 0.0743 | 0.3159 | 1,112.9989 | 0.182498 | -387.041814 | -387.033316 | -387.032372 | -387.07506 | 32.811 | CC12CC1CC21COC1 | CC12CC1CC21COC1 | true | CC12CC1CC21CCC1 | C1C2CC3(COC3)C12 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
72,424 | 2.82005 | 1.58299 | 1.32546 | 3.7282 | 74.55 | -0.2274 | -0.0183 | 0.2091 | 1,026.2738 | 0.160302 | -423.058928 | -423.051273 | -423.050329 | -423.090691 | 30.718 | CC12COC(C1)C(=O)C2 | CC12COC(C1)C(=O)C2 | true | CC1CC2(C)CCC1C2 | O=C1CC2COC1C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
56,272 | 5.5816 | 0.62858 | 0.59999 | 2.9531 | 73.11 | -0.2484 | 0.0559 | 0.3043 | 1,826.9863 | 0.15902 | -456.360164 | -456.350313 | -456.349369 | -456.396354 | 34.969 | NC(=O)NCCC1CO1 | NC(=O)NCCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 130.147 | 31.9431 | -0.5564 | 2 | 2 |
108,410 | 2.24413 | 1.31937 | 0.97079 | 11.9434 | 82.17 | -0.1718 | -0.0027 | 0.1691 | 1,248.7683 | 0.146047 | -438.941668 | -438.932617 | -438.931673 | -438.976004 | 32.576 | C[NH2+]C12COC1[C-]2C=O | C[NH2+]C12COC1[C-]2C=O | true | CCC1C2CCC12CC | [CH-]1C2COC12 | 127.143 | 29.6274 | -1.89581 | 2 | 1 |
67,377 | 2.49361 | 1.70808 | 1.62458 | 1.2025 | 78.88 | -0.2258 | 0.0214 | 0.2473 | 962.9233 | 0.161315 | -385.868291 | -385.860949 | -385.860005 | -385.899558 | 30.323 | OC12C3CC1C=CCC23 | OC12C3C=CCC1C2C3 | false | CC12C3CCCC1C2C3 | C1=CC2CC3C(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
84,882 | 2.1523 | 1.69903 | 1.22465 | 0.1219 | 90.54 | -0.2362 | 0.0317 | 0.268 | 1,152.5937 | 0.207455 | -351.16668 | -351.158095 | -351.157151 | -351.199309 | 34.791 | CC1C=CCCC11CC1 | CC1C=CCCC12CC2 | false | CC1CCCCC12CC2 | C1=CCC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
112,579 | 3.40222 | 0.9671 | 0.9167 | 3.7428 | 72.76 | -0.2721 | 0.0025 | 0.2746 | 1,328.3429 | 0.146128 | -439.080143 | -439.070817 | -439.069873 | -439.114793 | 33.844 | CC1(CC(CO)O1)C#N | CC1(C#N)CC(CO)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
22,855 | 2.20016 | 1.72764 | 0.97938 | 2.6931 | 78.87 | -0.2331 | -0.0682 | 0.1649 | 1,156.3556 | 0.123132 | -437.880871 | -437.872381 | -437.871437 | -437.914024 | 31.441 | CC1=CCC(=O)C1=NO | CC1=CCC(=O)C1=NO | true | CCC1C(C)CCC1C | N=C1C=CCC1=O | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
115,507 | 4.52111 | 0.77925 | 0.71619 | 2.9577 | 81.92 | -0.2442 | 0.0756 | 0.3198 | 1,654.795 | 0.206252 | -425.437661 | -425.427837 | -425.426893 | -425.473202 | 36.284 | CCC1COC(CO)C1 | CCC1COC(CO)C1 | true | CCC1CCC(CC)C1 | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
63,288 | 1.90399 | 1.65064 | 1.10829 | 5.3076 | 77.11 | -0.2651 | -0.0421 | 0.2229 | 1,153.6111 | 0.145241 | -401.979766 | -401.970523 | -401.969579 | -402.013778 | 34.193 | CC1(C)CC(=O)C1C#N | CC1(C)CC(=O)C1C#N | true | CCC1C(C)CC1(C)C | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
123,909 | 3.51031 | 1.5787 | 1.13002 | 3.53 | 74.22 | -0.1893 | 0.0355 | 0.2248 | 1,037.1106 | 0.141765 | -414.196001 | -414.189023 | -414.188079 | -414.227214 | 28.071 | C1CNC2=C(NN=C2)N1 | c1n[nH]c2c1NCCN2 | false | C1CCC2CCCC2C1 | c1n[nH]c2c1NCCN2 | 124.147 | 35.5671 | 0.2471 | 3 | 3 |
42,349 | 3.60585 | 1.15546 | 0.93338 | 3.2393 | 78.23 | -0.2352 | 0.0386 | 0.2739 | 1,276.5756 | 0.160175 | -419.196752 | -419.187976 | -419.187032 | -419.231286 | 31.214 | O=C(N1CC1)N1CCC1 | O=C(N1CCC1)N1CC1 | false | CC(C1CCC1)C1CC1 | O=C(N1CCC1)N1CC1 | 126.159 | 33.159 | 0.1277 | 1 | 0 |
47,921 | 2.00668 | 1.70134 | 1.18493 | 1.8101 | 78.44 | -0.2374 | -0.0153 | 0.222 | 1,134.3623 | 0.184298 | -424.250096 | -424.241669 | -424.240725 | -424.282999 | 32.803 | O=C1CCCCOCC1 | O=C1CCCCOCC1 | true | CC1CCCCCCC1 | O=C1CCCCOCC1 | 128.171 | 34.294 | 1.1461 | 2 | 0 |
55,745 | 4.12799 | 1.10818 | 1.01508 | 2.4424 | 72.87 | -0.2468 | 0.0072 | 0.254 | 1,218.2721 | 0.147107 | -439.045231 | -439.036859 | -439.035915 | -439.079232 | 30.741 | CC(=O)OC12CN(C1)C2 | CC(=O)OC12CN(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CN1C2 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
106,017 | 3.287 | 1.62352 | 1.43601 | 1.3223 | 65.92 | -0.2515 | 0.0493 | 0.3008 | 926.9805 | 0.125263 | -437.778294 | -437.771519 | -437.770575 | -437.809708 | 26.811 | OCC12C3OC1C1C3N21 | OCC12C3OC1C1C3N12 | false | CCC12C3CC1C1C3C12 | O1C2C3C1C1C2N31 | 125.127 | 27.8928 | -1.4351 | 3 | 1 |
128,673 | 5.02834 | 1.10546 | 0.91143 | 1.2506 | 74.62 | -0.2107 | -0.0742 | 0.1365 | 1,221.621 | 0.114209 | -450.12251 | -450.114648 | -450.113704 | -450.155188 | 28.973 | COC1=NNC(=N)C=N1 | COc1ncc(=N)[nH]n1 | false | CCC1CCC(C)CC1 | N=c1cncn[nH]1 | 126.119 | 28.7894 | -0.70723 | 4 | 2 |
84,218 | 2.9307 | 1.53711 | 1.30024 | 2.1603 | 82.89 | -0.2129 | -0.035 | 0.1779 | 1,044.8695 | 0.158911 | -385.788679 | -385.78082 | -385.779876 | -385.820525 | 31.809 | CC12CC3=CC(O)C1C23 | CC12CC3=CC(O)C1C32 | false | CC1CC2CC3(C)C1C23 | C1=C2CC3C(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
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 |
24,011 | 1.95545 | 1.91921 | 0.96858 | 5.9008 | 69.17 | -0.2826 | -0.0583 | 0.2243 | 1,078.5114 | 0.067641 | -414.459534 | -414.452498 | -414.451554 | -414.491533 | 25.172 | N#CC1=COC=C1C#N | N#Cc1cocc1C#N | false | CCC1CCCC1CC | c1ccoc1 | 118.095 | 28.138 | 1.02296 | 3 | 0 |
39,688 | 4.07565 | 0.9989 | 0.86693 | 2.8786 | 78.1 | -0.2402 | 0.075 | 0.3152 | 1,369.2048 | 0.184113 | -424.208696 | -424.200044 | -424.1991 | -424.244481 | 31.205 | C1OCC1C1CCCO1 | C1COC(C2COC2)C1 | false | C1CCC(C2CCC2)C1 | C1COC(C2COC2)C1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
131,739 | 2.64347 | 1.5219 | 0.97158 | 3.0643 | 77.68 | -0.205 | -0.0192 | 0.1858 | 1,151.4513 | 0.126125 | -434.064512 | -434.056395 | -434.055451 | -434.097369 | 30.418 | OCC1=NNC=CC1=N | N=c1cc[nH]nc1CO | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 125.131 | 30.3652 | -0.61853 | 3 | 3 |
48,343 | 2.28888 | 1.503 | 1.0673 | 1.6507 | 60.68 | -0.3032 | -0.0894 | 0.2138 | 1,067.9603 | 0.075196 | -472.651283 | -472.643266 | -472.642321 | -472.684741 | 27.792 | O=CC1(CC(=O)O1)C#N | N#CC1(C=O)CC(=O)O1 | false | CCC1(CC)CC(C)C1 | O=C1CCO1 | 125.083 | 25.117 | -0.60542 | 4 | 0 |
111,895 | 2.7773 | 1.32957 | 1.00146 | 1.9553 | 77.59 | -0.2309 | 0.0136 | 0.2445 | 1,226.5818 | 0.160149 | -419.206862 | -419.198341 | -419.197397 | -419.239957 | 32.735 | CCC1N=C(N)C2OC12 | CCC1N=C(N)C2OC12 | true | CCC1CC(C)C2CC12 | C1=NCC2OC12 | 126.159 | 34.3624 | -0.0968 | 3 | 1 |
90,721 | 4.18705 | 1.13334 | 1.03435 | 2.4137 | 79.12 | -0.2192 | 0.0671 | 0.2864 | 1,220.6785 | 0.170715 | -403.08274 | -403.074577 | -403.073633 | -403.115617 | 31.835 | CC1CC2N1CC21CO1 | CC1CC2N1CC21CO1 | true | CC1CC2C1CC21CC1 | C1CN2CC3(CO3)C12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
59,432 | 3.19032 | 1.03398 | 0.90981 | 1.2396 | 79.26 | -0.2534 | 0.0663 | 0.3197 | 1,380.5367 | 0.180488 | -424.198476 | -424.188816 | -424.187872 | -424.233553 | 35.849 | CC(O)C1OC11CCC1 | CC(O)C1OC12CCC2 | false | CC(C)C1CC12CCC2 | C1CC2(C1)CO2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
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