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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
52,001 | 7.10463 | 0.58161 | 0.54868 | 4.713 | 70.03 | -0.2596 | -0.0413 | 0.2183 | 1,877.401 | 0.12126 | -475.078801 | -475.069023 | -475.068079 | -475.115767 | 32.242 | O=CCCC(=O)NC=O | O=CCCC(=O)NC=O | true | CCCCC(C)CCC | 129.115 | 29.5047 | -0.7619 | 3 | 1 | |
68,159 | 3.60146 | 1.42889 | 1.21852 | 3.1918 | 73.86 | -0.2401 | -0.0541 | 0.186 | 1,017.9758 | 0.136947 | -421.841516 | -421.834198 | -421.833254 | -421.872855 | 29.716 | OC12CC(C1)C(=O)C=C2 | O=C1C=CC2(O)CC1C2 | false | CC1CCC2(C)CC1C2 | O=C1C=CC2CC1C2 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
116,209 | 2.3361 | 1.39924 | 1.02255 | 1.4602 | 85.76 | -0.2401 | 0.0892 | 0.3292 | 1,282.1827 | 0.206258 | -388.290501 | -388.281282 | -388.280338 | -388.324931 | 35.258 | CCC1OCCC11CC1 | CCC1OCCC12CC2 | false | CCC1CCCC12CC2 | C1CC2(CC2)CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
114,241 | 4.07883 | 0.84252 | 0.78382 | 0.4782 | 84.31 | -0.2333 | 0.0786 | 0.3118 | 1,560.6624 | 0.192836 | -404.30549 | -404.295754 | -404.29481 | -404.340472 | 36.132 | COC1CC2(C1)NC2C | COC1CC2(C1)NC2C | true | CCC1CC2(C1)CC2C | C1CC2(C1)CN2 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
111,478 | 2.74745 | 1.52931 | 1.1056 | 1.1595 | 71.94 | -0.2234 | -0.0352 | 0.1882 | 1,110.1084 | 0.14721 | -439.062491 | -439.054147 | -439.053202 | -439.095966 | 30.944 | COC1C2CN2CC1=O | COC1C(=O)CN2CC12 | false | CCC1C(C)CC2CC21 | O=C1CC2CN2C1 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
47,295 | 3.63889 | 1.31145 | 1.01459 | 1.7279 | 63.53 | -0.2698 | -0.0068 | 0.263 | 1,098.5701 | 0.114955 | -491.120446 | -491.112822 | -491.111877 | -491.153173 | 28.022 | N=C1CNC(=O)OCO1 | N=C1CNC(=O)OCO1 | true | CC1CCCC(C)CC1 | N=C1CNC(=O)OCO1 | 130.103 | 28.1624 | -0.32243 | 4 | 2 |
83,041 | 2.30816 | 1.74248 | 1.38487 | 3.7963 | 74.68 | -0.2372 | -0.0552 | 0.182 | 991.0513 | 0.137073 | -421.841658 | -421.833995 | -421.833051 | -421.873697 | 29.897 | OC1C2CC=CC(=O)C12 | O=C1C=CCC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1C=CCC2CC12 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
89,777 | 2.40375 | 1.48488 | 1.06635 | 3.7048 | 76.26 | -0.2771 | 0.021 | 0.2981 | 1,148.2482 | 0.14741 | -401.936167 | -401.927613 | -401.926669 | -401.969523 | 32.438 | OC1CC2(CC2)C1C#N | N#CC1C(O)CC12CC2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CC2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
105,220 | 1.78112 | 1.46184 | 1.02924 | 1.498 | 85.34 | -0.2402 | 0.0636 | 0.3038 | 1,328.3623 | 0.215804 | -405.528103 | -405.517208 | -405.516264 | -405.563498 | 40.746 | CC(C)C1(CO)NC1C | CC(C)C1(CO)NC1C | true | CCC1(C(C)C)CC1C | C1CN1 | 129.203 | 37.2525 | 0.3652 | 2 | 2 |
76,390 | 2.10393 | 1.55678 | 1.33017 | 4.7138 | 65.76 | -0.2197 | 0.012 | 0.2317 | 1,049.4706 | 0.135536 | -492.28941 | -492.28034 | -492.279396 | -492.322563 | 35.011 | NC(=O)C1(N)C(O)C1O | NC(=O)C1(N)C(O)C1O | true | CC(C)C1(C)C(C)C1C | C1CC1 | 132.119 | 28.1264 | -3.0954 | 4 | 4 |
87,574 | 2.60981 | 1.44208 | 1.24609 | 0.5396 | 71.64 | -0.24 | 0.0728 | 0.3128 | 1,083.8324 | 0.146686 | -439.011769 | -439.003386 | -439.002442 | -439.044706 | 31.994 | CC1NC11C2OC2C1O | CC1NC12C(O)C1OC12 | false | CC1CC12C(C)C1CC12 | C1NC12CC1OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
5,094 | 3.35282 | 1.99153 | 1.26056 | 1.5544 | 64.58 | -0.1696 | 0.055 | 0.2246 | 909.9946 | 0.119738 | -395.99248 | -395.983965 | -395.98302 | -396.025034 | 31.312 | NC1=CNC(O)=C1N | Nc1c[nH]c(O)c1N | false | CC1CCC(C)C1C | c1cc[nH]c1 | 113.12 | 31.2823 | -0.1153 | 3 | 4 |
97,355 | 2.51723 | 0.96566 | 0.77686 | 4.7505 | 75.92 | -0.2636 | -0.0221 | 0.2415 | 1,459.0364 | 0.111366 | -412.994866 | -412.985267 | -412.984323 | -413.030775 | 32.535 | CN=CNC(C#N)C#N | CN=CNC(C#N)C#N | true | CCCCC(CC)CC | 122.131 | 32.5657 | -0.35014 | 3 | 1 | |
21,140 | 6.9875 | 1.33811 | 1.13895 | 2.1419 | 62.78 | -0.2396 | -0.004 | 0.2356 | 1,025.0018 | 0.105755 | -415.851934 | -415.84403 | -415.843086 | -415.885087 | 26.97 | CN=C1ON=C(C)O1 | CN=c1onc(C)o1 | false | CCC1CCC(C)C1 | N=c1ocno1 | 114.104 | 24.993 | 0.10652 | 4 | 0 |
64,514 | 3.52004 | 1.23233 | 1.12918 | 1.7173 | 75.08 | -0.2477 | 0.0641 | 0.3117 | 1,146.581 | 0.158762 | -422.964188 | -422.955925 | -422.954981 | -422.996958 | 32.014 | OC1(C2CO2)C2CCC12 | OC1(C2CO2)C2CCC21 | false | CC1(C2CC2)C2CCC21 | C1OC1C1C2CCC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
130,805 | 8.06715 | 0.65399 | 0.60495 | 3.9264 | 84.8 | -0.2477 | -0.0672 | 0.1805 | 1,682.61 | 0.090545 | -415.609233 | -415.60143 | -415.600486 | -415.642815 | 27.004 | O=CC#CC1=CNN=C1 | O=CC#Cc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 120.111 | 31.5297 | -0.0399 | 2 | 1 |
32,543 | 2.8476 | 1.43482 | 1.02715 | 2.7767 | 78.19 | -0.2351 | -0.0291 | 0.2059 | 1,155.7367 | 0.13777 | -418.044542 | -418.036489 | -418.035545 | -418.077445 | 30.065 | CCC1=COC=NC1=N | CCc1cocnc1=N | false | CCC1CCCCC1C | N=c1ccocn1 | 124.143 | 31.7357 | 0.71647 | 3 | 1 |
21,827 | 6.09721 | 1.50216 | 1.20523 | 2.8518 | 54.58 | -0.2537 | -0.0481 | 0.2057 | 884.78 | 0.072779 | -430.715723 | -430.709354 | -430.70841 | -430.74674 | 22.555 | O=CNC1=CON=N1 | O=CNc1conn1 | false | CCCC1CCCC1 | c1conn1 | 113.076 | 23.9847 | -0.3621 | 4 | 1 |
49,065 | 2.41361 | 1.61563 | 1.26559 | 2.701 | 75.15 | -0.2473 | -0.0299 | 0.2173 | 1,057.627 | 0.160099 | -423.030025 | -423.021994 | -423.021049 | -423.063318 | 30.231 | O=CC12CCC1COC2 | O=CC12CCC1COC2 | true | CCC12CCCC1CC2 | C1CC2COCC12 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
37,704 | 2.67749 | 2.2353 | 2.02058 | 1.4831 | 75.72 | -0.2394 | 0.0861 | 0.3255 | 824.7326 | 0.164601 | -385.887551 | -385.881853 | -385.880909 | -385.917137 | 25.796 | C1C2C3C4CC1OC2C34 | C1C2CC3C4C1C(O2)C34 | false | C1C2CC3C1C1C(C2)C31 | C1C2CC3C4C1C(O2)C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
133,599 | 2.74339 | 1.37922 | 1.12363 | 2.671 | 52.23 | -0.2808 | 0.0072 | 0.288 | 1,028.1201 | 0.085932 | -584.248475 | -584.240748 | -584.239804 | -584.281725 | 27.598 | FC(F)(F)C1COC1=N | N=C1OCC1C(F)(F)F | false | CC1CCC1C(C)(C)C | N=C1CCO1 | 139.076 | 23.2237 | 1.17237 | 2 | 1 |
93,875 | 2.18642 | 1.5814 | 1.13558 | 2.8417 | 77.83 | -0.267 | 0.0305 | 0.2975 | 1,143.3339 | 0.171388 | -403.176586 | -403.167413 | -403.166469 | -403.210827 | 34.002 | CC1COC(C)C1C#N | CC1COC(C)C1C#N | true | CCC1C(C)CCC1C | C1CCOC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
15,522 | 2.91969 | 1.79824 | 1.14936 | 3.7971 | 78.01 | -0.2411 | -0.0484 | 0.1927 | 1,039.5274 | 0.15374 | -347.846684 | -347.838562 | -347.837618 | -347.879249 | 29.615 | CC1=C(CCC1)C=O | CC1=C(C=O)CCC1 | false | CCC1CCCC1C | C1=CCCC1 | 110.156 | 32.615 | 1.6857 | 1 | 0 |
120,555 | 5.31251 | 0.61179 | 0.59565 | 1.6788 | 83.79 | -0.2461 | 0.0732 | 0.3193 | 1,954.4878 | 0.204307 | -425.408107 | -425.39769 | -425.396746 | -425.444538 | 37.612 | CCOC1CC(CO)C1 | CCOC1CC(CO)C1 | true | CCCC1CC(CC)C1 | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
87,195 | 3.53666 | 0.90066 | 0.85219 | 1.6093 | 83.69 | -0.223 | -0.0099 | 0.2131 | 1,492.7644 | 0.190142 | -404.345599 | -404.334771 | -404.333827 | -404.382325 | 38.778 | CN1CC1(C)CC(C)=O | CC(=O)CC1(C)CN1C | false | CC(C)CC1(C)CC1C | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
12,552 | 2.77682 | 2.06292 | 1.46347 | 0.9661 | 76.67 | -0.234 | 0.0216 | 0.2556 | 945.1832 | 0.178774 | -349.009645 | -349.001805 | -349.000861 | -349.041647 | 30.212 | CC1COCCC=C1 | CC1C=CCCOC1 | false | CC1CCCCCC1 | C1=CCCOCC1 | 112.172 | 33.74 | 1.599 | 1 | 0 |
15,005 | 4.14662 | 1.38671 | 1.1214 | 0.5822 | 71.59 | -0.2359 | 0.0864 | 0.3222 | 1,101.7657 | 0.178167 | -386.13904 | -386.130869 | -386.129925 | -386.171879 | 30.37 | COC1CCCOC1 | COC1CCCOC1 | true | CCC1CCCCC1 | C1CCOCC1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
16,727 | 4.07035 | 1.79732 | 1.76458 | 1.1021 | 61.57 | -0.2425 | 0.0278 | 0.2702 | 793.2089 | 0.106267 | -382.467867 | -382.461115 | -382.46017 | -382.498769 | 25.892 | C#CC1OC2CC2O1 | C#CC1OC2CC2O1 | true | CCC1CC2CC2C1 | C1OC2CC2O1 | 110.112 | 26.984 | 0.1334 | 2 | 0 |
106,178 | 3.08546 | 1.41998 | 1.36812 | 0.9885 | 74.24 | -0.2198 | 0.0815 | 0.3014 | 1,050.823 | 0.159985 | -422.977813 | -422.970039 | -422.969095 | -423.010098 | 30.226 | COC12C3CCC1OC23 | COC12C3CCC1C2O3 | false | CCC12C3CCC1C2C3 | C1CC2C3OC1C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
3,391 | 5.58865 | 1.95061 | 1.85729 | 2.032 | 56.23 | -0.2407 | 0.0659 | 0.3067 | 726.0892 | 0.125458 | -345.594203 | -345.587602 | -345.586658 | -345.625074 | 24.295 | OCC1C2COC12 | OCC1C2COC12 | true | CCC1C2CCC12 | C1OC2CC12 | 100.117 | 23.8058 | -0.3765 | 2 | 1 |
94,771 | 3.58903 | 1.16596 | 1.02178 | 3.1327 | 79.95 | -0.2418 | -0.0232 | 0.2186 | 1,223.8498 | 0.171222 | -403.153234 | -403.144747 | -403.143803 | -403.186188 | 32.687 | CC1CCC2(CN12)C=O | CC1CCC2(C=O)CN12 | false | CCC12CCC(C)C1C2 | C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
22,079 | 2.99447 | 0.98146 | 0.9295 | 1.0469 | 79.5 | -0.2305 | 0.0098 | 0.2403 | 1,364.5035 | 0.167065 | -440.236884 | -440.226383 | -440.225439 | -440.272765 | 38.412 | CC(=NO)C1CC1(C)O | CC(=NO)C1CC1(C)O | true | CCC(C)C1CC1(C)C | C1CC1 | 129.159 | 33.6263 | 0.6074 | 3 | 2 |
106,657 | 2.74732 | 1.29831 | 1.0468 | 0.5636 | 71.06 | -0.2445 | 0.0152 | 0.2596 | 1,166.1325 | 0.135562 | -455.103377 | -455.094541 | -455.093597 | -455.137108 | 32.99 | NC12CC1(CO)OC2=N | N=C1OC2(CO)CC12N | false | CCC12CC(C)C1(C)C2 | N=C1OC2CC12 | 128.131 | 30.1639 | -1.17383 | 4 | 3 |
115,116 | 3.05913 | 1.09765 | 0.85399 | 1.3097 | 86.66 | -0.2291 | 0.0241 | 0.2531 | 1,380.3869 | 0.183523 | -387.090359 | -387.081288 | -387.080344 | -387.124708 | 34.177 | OCC1CC=CCC=C1 | OCC1C=CCC=CC1 | false | CCC1CCCCCC1 | C1=CCCC=CC1 | 124.183 | 38.0898 | 1.5011 | 1 | 1 |
87,478 | 3.53511 | 1.2524 | 1.11295 | 1.6631 | 73.83 | -0.2444 | 0.0081 | 0.2525 | 1,103.8062 | 0.134816 | -421.757766 | -421.749739 | -421.748795 | -421.790368 | 30.749 | OC1CC11C2CC1C2=O | O=C1C2CC1C21CC1O | false | CC1C2CC1C21CC1C | O=C1C2CC1C21CC1 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
89,771 | 1.97498 | 1.68883 | 1.02534 | 4.3302 | 81.33 | -0.2358 | 0.0124 | 0.2482 | 1,200.9151 | 0.158874 | -382.04177 | -382.032946 | -382.032001 | -382.075315 | 32.923 | CN1CC2(CC2)C1C#N | CN1CC2(CC2)C1C#N | true | CCC1C(C)CC12CC2 | C1CC12CNC2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
87,888 | 3.55908 | 1.03033 | 0.94695 | 1.2917 | 85.44 | -0.2225 | 0.0377 | 0.2602 | 1,344.0969 | 0.181954 | -387.092889 | -387.083813 | -387.082869 | -387.126744 | 34.969 | CC1=CCC2(CC2O)C1 | CC1=CCC2(C1)CC2O | false | CC1CCC2(C1)CC2C | C1=CCC2(C1)CC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
44,013 | 4.76019 | 1.61142 | 1.40759 | 1.9079 | 70.25 | -0.2532 | 0.0038 | 0.2571 | 888.7724 | 0.114496 | -416.684828 | -416.678937 | -416.677992 | -416.714871 | 24.755 | N=C1OC23CN4C2C1C34 | N=C1OC23CN4C2C1C43 | false | CC1CC23CC4C2C1C43 | N=C1OC23CN4C2C1C43 | 122.127 | 29.3147 | -0.57113 | 3 | 1 |
446 | 7.91279 | 3.67077 | 2.62431 | 1.8361 | 43.66 | -0.272 | 0.0187 | 0.2907 | 475.1154 | 0.08643 | -322.434119 | -322.429025 | -322.428081 | -322.462711 | 17.785 | N=C1COCO1 | N=C1COCO1 | true | CC1CCCC1 | N=C1COCO1 | 87.078 | 19.6307 | -0.03203 | 3 | 1 |
91,189 | 3.70123 | 1.31678 | 1.11181 | 1.5636 | 83.02 | -0.2311 | 0.0156 | 0.2467 | 1,143.3427 | 0.16043 | -385.900372 | -385.892723 | -385.891778 | -385.932476 | 30.299 | CC1OC2C=CCC2=C1 | CC1C=C2CC=CC2O1 | false | CC1CC2CCCC2C1 | C1=CC2OCC=C2C1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
8,230 | 5.69446 | 1.0344 | 1.00221 | 3.6225 | 62.28 | -0.2496 | 0.0503 | 0.2999 | 1,170.8382 | 0.131172 | -417.071108 | -417.062913 | -417.061969 | -417.104857 | 29.078 | NC(=O)NC1COC1 | NC(=O)NC1COC1 | true | CC(C)CC1CCC1 | C1COC1 | 116.12 | 27.3261 | -0.9465 | 2 | 2 |
2,552 | 2.85748 | 2.15814 | 1.43085 | 2.0769 | 63.93 | -0.2497 | 0.0738 | 0.3234 | 922.4934 | 0.16985 | -348.045786 | -348.03679 | -348.035846 | -348.079296 | 31.52 | CCC(CO)OC | CCC(CO)OC | true | CCC(CC)CC | 104.149 | 28.1738 | 0.4037 | 2 | 1 | |
6,582 | 4.10219 | 1.83805 | 1.59612 | 1.3153 | 72.01 | -0.2262 | 0.0122 | 0.2384 | 864.6361 | 0.153439 | -347.774686 | -347.76737 | -347.766426 | -347.805412 | 29.967 | CC12CC(O)(C1)C=C2 | CC12C=CC(O)(C1)C2 | false | CC12CCC(C)(C1)C2 | C1=CC2CC1C2 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
47,209 | 2.70261 | 1.7778 | 1.18094 | 3.5374 | 72.31 | -0.2493 | -0.0057 | 0.2437 | 1,015.345 | 0.125942 | -437.900361 | -437.8929 | -437.891955 | -437.93267 | 28.29 | O=C1OCC=CC11CN1 | O=C1OCC=CC12CN2 | false | CC1CCCCC12CC2 | O=C1OCC=CC12CN2 | 125.127 | 30.8327 | -0.5586 | 3 | 1 |
109,818 | 2.05558 | 1.25619 | 0.89623 | 1.448 | 88.81 | -0.2168 | 0.0526 | 0.2694 | 1,394.0365 | 0.191376 | -367.150114 | -367.139543 | -367.138599 | -367.185881 | 38.796 | CCN1C(C)C1CC#C | C#CCC1C(C)N1CC | false | CCCC1C(C)C1CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
109,681 | 2.76069 | 0.95634 | 0.89866 | 1.8921 | 82.79 | -0.2409 | 0.0712 | 0.3121 | 1,464.217 | 0.203001 | -425.409348 | -425.398162 | -425.397218 | -425.445612 | 40.602 | CCC1C(O)C1(C)CO | CCC1C(O)C1(C)CO | true | CCC1C(C)C1(C)CC | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
116,651 | 2.61977 | 0.92336 | 0.8184 | 1.9524 | 76.84 | -0.2294 | 0.0191 | 0.2485 | 1,499.9725 | 0.156664 | -456.370482 | -456.359488 | -456.358544 | -456.408224 | 37.179 | COC=NC(C)C(N)=O | COC=NC(C)C(N)=O | true | CCCCC(C)C(C)C | 130.147 | 34.1574 | -0.4651 | 3 | 1 | |
98,980 | 4.04007 | 0.79226 | 0.67226 | 2.1178 | 76.06 | -0.255 | -0.0099 | 0.2451 | 1,659.463 | 0.158208 | -456.387306 | -456.377003 | -456.376059 | -456.424264 | 36.024 | CCC(=O)NC(=N)CO | CCC(=O)NC(=N)CO | true | CCC(C)CC(C)CC | 130.147 | 33.2462 | -0.51783 | 3 | 3 | |
55,597 | 5.06475 | 0.82734 | 0.71395 | 2.8745 | 68.74 | -0.2381 | -0.0282 | 0.2099 | 1,480.2289 | 0.112836 | -487.334152 | -487.324944 | -487.324 | -487.369281 | 32.448 | NC(=N)NC(=O)NC=O | N=C(N)NC(=O)NC=O | false | CCCC(C)CC(C)C | 130.107 | 29.6455 | -1.66453 | 3 | 4 | |
23,441 | 4.11571 | 1.19698 | 1.04758 | 1.7938 | 69.31 | -0.2519 | -0.0117 | 0.2402 | 1,105.946 | 0.113417 | -453.896946 | -453.889667 | -453.888723 | -453.929129 | 27.557 | ON=C1CC2OC=NC12 | ON=C1CC2OC=NC12 | true | CCC1CC2CCCC12 | N=C1CC2OC=NC12 | 126.115 | 30.9915 | 0.016 | 4 | 1 |
62 | 10.84211 | 4.27948 | 3.06837 | 5.1668 | 33.39 | -0.2533 | -0.0763 | 0.177 | 381.9882 | 0.054577 | -283.16874 | -283.163262 | -283.162318 | -283.197298 | 17.525 | NC(=O)C=O | NC(=O)C=O | true | CCC(C)C | 73.051 | 15.2584 | -1.3294 | 2 | 1 | |
15,755 | 2.73926 | 1.81313 | 1.28312 | 0.3451 | 59.43 | -0.2609 | -0.06 | 0.2009 | 931.0676 | 0.104671 | -419.671348 | -419.663391 | -419.662447 | -419.704695 | 27.125 | O=CCC(=O)C1CO1 | O=CCC(=O)C1CO1 | true | CCCC(C)C1CC1 | C1CO1 | 114.1 | 25.428 | -0.4567 | 3 | 0 |
106,185 | 3.15391 | 1.35687 | 1.32441 | 1.8819 | 77.26 | -0.2276 | 0.0767 | 0.3043 | 1,074.2294 | 0.173441 | -403.111868 | -403.10412 | -403.103176 | -403.144194 | 30.785 | OCC12C3CCC1CN23 | OCC12C3CCC1N2C3 | false | CCC12C3CCC1C2C3 | C1CC2C3C1CN23 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
46,677 | 2.96767 | 1.7588 | 1.35773 | 4.4856 | 72.24 | -0.2517 | 0.0054 | 0.2572 | 953.3446 | 0.138835 | -421.788333 | -421.781856 | -421.780911 | -421.819094 | 26.593 | O=C1OCC2C3CC12C3 | O=C1OCC2C3CC12C3 | true | CC1CCC2C3CC12C3 | O=C1OCC2C3CC12C3 | 124.139 | 29.606 | 0.5694 | 2 | 0 |
90,732 | 3.04701 | 1.35018 | 1.04038 | 1.4814 | 84.41 | -0.234 | 0.0219 | 0.2559 | 1,224.8743 | 0.182956 | -387.101624 | -387.093013 | -387.092069 | -387.134736 | 33.143 | CC1OC2C1CC=C2C | CC1=CCC2C(C)OC12 | false | CC1CC2C(C)CCC12 | C1=CC2OCC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
59,369 | 2.75551 | 1.29587 | 1.15094 | 2.4119 | 79.71 | -0.2441 | 0.002 | 0.2461 | 1,180.5104 | 0.182765 | -424.238472 | -424.229445 | -424.228501 | -424.271786 | 35.242 | CC(O)C1CC(O)C=C1 | CC(O)C1C=CC(O)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
51,078 | 3.36676 | 1.27132 | 1.0751 | 0.4343 | 70.47 | -0.2547 | 0.0014 | 0.2561 | 1,107.1465 | 0.124459 | -437.877403 | -437.869465 | -437.868521 | -437.910635 | 29.289 | O=CNC12CC(C1)C2=O | O=CNC12CC(C1)C2=O | true | CCCC12CC(C1)C2C | O=C1C2CC1C2 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
120,879 | 4.79885 | 0.82178 | 0.77755 | 1.2791 | 79.96 | -0.2409 | 0.0806 | 0.3215 | 1,541.6402 | 0.180775 | -424.187472 | -424.177972 | -424.177028 | -424.22213 | 35.545 | CCOC1CC2(O)CC12 | CCOC1CC2(O)CC12 | true | CCCC1CC2(C)CC12 | C1CC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
103,405 | 2.48794 | 1.52415 | 1.3247 | 3.0484 | 64.85 | -0.2346 | -0.03 | 0.2046 | 1,014.0742 | 0.123294 | -474.973606 | -474.96527 | -474.964326 | -475.006505 | 31.439 | OCC1(O)C2NC2C1=O | O=C1C2NC2C1(O)CO | false | CCC1(C)C(C)C2CC21 | O=C1CC2NC12 | 129.115 | 27.7543 | -2.3671 | 4 | 3 |
111,847 | 2.54886 | 1.50308 | 1.20386 | 2.6215 | 70.66 | -0.2438 | 0.0786 | 0.3225 | 1,099.0722 | 0.159057 | -460.134826 | -460.126216 | -460.125272 | -460.168051 | 32.496 | CC12OCOC1C2CO | CC12OCOC1C2CO | true | CCC1C2CCCC12C | C1OC2CC2O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
64,648 | 3.08755 | 1.2341 | 1.09959 | 0.636 | 88.19 | -0.2568 | 0.057 | 0.3138 | 1,202.4023 | 0.181965 | -349.865504 | -349.856774 | -349.85583 | -349.898892 | 34.634 | CC1(CC#C)C2CC1C2 | C#CCC1(C)C2CC1C2 | false | CCCC1(C)C2CC1C2 | C1C2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
125,116 | 3.34048 | 1.31359 | 0.94843 | 4.566 | 68.16 | -0.2416 | -0.0697 | 0.1719 | 1,142.6459 | 0.100249 | -470.017979 | -470.009775 | -470.008831 | -470.050893 | 29.201 | CC1=C(O)N=NN1C=O | Cc1c(O)nnn1C=O | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 127.103 | 28.5723 | -0.66958 | 5 | 1 |
52,005 | 6.35383 | 0.65881 | 0.62846 | 4.2794 | 62.57 | -0.2722 | -0.0439 | 0.2283 | 1,664.2518 | 0.097949 | -511.018407 | -511.009086 | -511.008142 | -511.055087 | 30.344 | O=CCOC(=O)NC=O | O=CCOC(=O)NC=O | true | CCCCC(C)CCC | 131.087 | 26.6117 | -0.9321 | 4 | 1 | |
91,920 | 2.43446 | 1.45808 | 1.02487 | 2.0171 | 77.51 | -0.2587 | 0.0777 | 0.3364 | 1,212.9035 | 0.183565 | -424.228933 | -424.220376 | -424.219431 | -424.261798 | 33.726 | CC1CC2OC2C(O)C1 | CC1CC(O)C2OC2C1 | false | CC1CC(C)C2CC2C1 | C1CCC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
29,231 | 3.18628 | 1.37234 | 0.95921 | 3.6504 | 69.05 | -0.1997 | -0.0258 | 0.1739 | 1,119.0598 | 0.101965 | -473.886481 | -473.878796 | -473.877852 | -473.918414 | 29.733 | OC1=CNC(=O)C=C1O | O=c1cc(O)c(O)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 127.099 | 30.3923 | -0.2139 | 3 | 3 |
3,482 | 6.08907 | 2.93488 | 2.76246 | 1.8266 | 59.46 | -0.2106 | 0.0715 | 0.2821 | 563.3954 | 0.113464 | -287.318502 | -287.312992 | -287.312048 | -287.347317 | 21.876 | CC12C3C4C3N1C24 | CC12C3C4C3N1C42 | false | CC12C3C4C3C1C42 | C12C3C1N1C2C31 | 93.129 | 24.8 | 0.0711 | 1 | 0 |
90,839 | 3.33218 | 1.81186 | 1.44662 | 1.6984 | 74.9 | -0.2296 | 0.0735 | 0.3031 | 930.9731 | 0.148852 | -401.824488 | -401.817794 | -401.81685 | -401.855225 | 27.812 | CC1OC2C3N4CC13C24 | CC1OC2C3N4CC13C24 | true | CC1CC2C3C4CC13C24 | C1OC2C3N4CC13C24 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
72,255 | 2.39964 | 1.81819 | 1.50956 | 1.9077 | 67.82 | -0.2141 | 0.0629 | 0.277 | 955.9021 | 0.135045 | -458.909921 | -458.902108 | -458.901164 | -458.941801 | 30.411 | CC12OC3COC1C23O | CC12OC3COC1C32O | false | CC12CC3CCC1C32C | C1OC2C3OC1C23 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
33,312 | 8.08515 | 0.6743 | 0.62729 | 5.4995 | 83.47 | -0.2686 | -0.0852 | 0.1834 | 1,651.942 | 0.090316 | -415.602325 | -415.594397 | -415.593453 | -415.636021 | 27.13 | N#CC#CC1=NCCO1 | N#CC#CC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 120.111 | 31.643 | -0.05792 | 3 | 0 |
1,806 | 3.94011 | 2.68091 | 1.84155 | 5.3705 | 53.21 | -0.2485 | 0.0216 | 0.2701 | 689.43 | 0.114014 | -361.736259 | -361.729402 | -361.728458 | -361.767103 | 25.51 | [NH3+]C1(CC1)C([O-])=O | [NH3+]C1(C(=O)[O-])CC1 | false | CC(C)C1(C)CC1 | C1CC1 | 101.105 | 19.8601 | -2.4892 | 2 | 1 |
101,350 | 2.44527 | 1.02804 | 0.89349 | 2.8004 | 79.06 | -0.2455 | 0.0657 | 0.3112 | 1,433.8504 | 0.192668 | -441.437181 | -441.426586 | -441.425642 | -441.473551 | 37.948 | COC(C)C1NC1CO | COC(C)C1NC1CO | true | CCC(C)C1CC1CC | C1CN1 | 131.175 | 34.2685 | -0.646 | 3 | 2 |
108,688 | 1.98126 | 1.36974 | 0.87635 | 3.8264 | 89.16 | -0.2406 | -0.0488 | 0.1918 | 1,375.9707 | 0.182482 | -387.13336 | -387.123928 | -387.122984 | -387.168188 | 34.391 | CCC1=C(CCC1)C=O | CCC1=C(C=O)CCC1 | false | CCC1CCCC1CC | C1=CCCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
10,372 | 2.52888 | 2.12623 | 1.41578 | 4.7892 | 66.13 | -0.3253 | -0.0113 | 0.314 | 885.895 | 0.107866 | -341.596246 | -341.588808 | -341.587864 | -341.628156 | 26.747 | N#CC1(CCC1)C#N | N#CC1(C#N)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 106.128 | 27.51 | 1.20386 | 2 | 0 |
69,971 | 2.46854 | 1.8698 | 1.379 | 2.9715 | 78.54 | -0.2217 | 0.0707 | 0.2924 | 1,018.8535 | 0.170434 | -403.081382 | -403.07312 | -403.072176 | -403.113491 | 32.959 | CC12NC1C1COC21C | CC12NC1C1COC12C | false | CC12CCC1C1CC12C | C1OC2C1C1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
35,895 | 3.11353 | 1.33586 | 1.04319 | 2.0546 | 80.67 | -0.2569 | 0.0532 | 0.31 | 1,168.8679 | 0.160182 | -385.856079 | -385.847993 | -385.847049 | -385.888644 | 31.755 | C#CC1CCCC2OC12 | C#CC1CCCC2OC12 | true | CCC1CCCC2CC12 | C1CCC2OC2C1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
57,355 | 2.32334 | 1.31907 | 1.24293 | 1.2991 | 87.72 | -0.2563 | 0.0636 | 0.3199 | 1,230.9997 | 0.226588 | -389.491528 | -389.480947 | -389.480003 | -389.525993 | 41.473 | CC(C)(O)C1(C)CCC1 | CC(C)(O)C1(C)CCC1 | true | CC(C)(C)C1(C)CCC1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
70,121 | 2.51056 | 1.56067 | 1.16333 | 3.1034 | 73.62 | -0.2448 | -0.0358 | 0.209 | 1,076.3213 | 0.134452 | -421.825692 | -421.817469 | -421.816525 | -421.858838 | 30.725 | CC12OC1C=CC2C=O | CC12OC1C=CC2C=O | true | CCC1CCC2CC12C | C1=CC2OC2C1 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
8,640 | 2.45697 | 1.81323 | 1.42533 | 5.0227 | 65.77 | -0.2665 | -0.0192 | 0.2473 | 943.4428 | 0.117318 | -358.844783 | -358.835863 | -358.834919 | -358.878055 | 31.255 | CNC(C)(C#N)C#N | CNC(C)(C#N)C#N | true | CCC(C)(CC)CC | 109.132 | 28.6907 | 0.01166 | 3 | 1 | |
133,036 | 4.71214 | 0.97146 | 0.86632 | 4.0485 | 73.17 | -0.2632 | -0.05 | 0.2132 | 1,306.8447 | 0.125287 | -442.101657 | -442.093839 | -442.092895 | -442.134966 | 28.544 | CCC1=CN=C(F)N=C1 | CCc1cnc(F)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 126.134 | 31.368 | 1.1781 | 2 | 0 |
25,109 | 3.17989 | 1.47646 | 1.09609 | 4.1961 | 70.44 | -0.2666 | -0.0878 | 0.1787 | 1,032.2113 | 0.089842 | -452.76057 | -452.753297 | -452.752353 | -452.79308 | 26.595 | N=C1OC=CC(=O)N=C1 | N=c1cnc(=O)cco1 | false | CC1CCCC(C)CC1 | N=c1cnc(=O)cco1 | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
84,315 | 3.27755 | 1.44019 | 1.10595 | 3.996 | 75.55 | -0.2459 | -0.0589 | 0.187 | 1,089.6588 | 0.136422 | -421.842446 | -421.834711 | -421.833767 | -421.874739 | 29.65 | CC1C=CC(=O)C2OC12 | CC1C=CC(=O)C2OC12 | true | CC1CCC(C)C2CC12 | O=C1C=CCC2OC12 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
109,892 | 2.37796 | 1.45622 | 1.0655 | 1.8937 | 82.82 | -0.2124 | 0.0751 | 0.2875 | 1,231.0772 | 0.19371 | -404.300518 | -404.291348 | -404.290404 | -404.33449 | 34.488 | CCC1C2OCC2N1C | CCC1C2OCC2N1C | true | CCC1C(C)C2CCC12 | C1OC2CNC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
113,154 | 2.28145 | 1.14351 | 0.98322 | 1.2658 | 76.24 | -0.2366 | -0.0156 | 0.221 | 1,320.0991 | 0.167708 | -440.274467 | -440.263912 | -440.262968 | -440.310544 | 37.473 | CC(=O)C1(C)NC1CO | CC(=O)C1(C)NC1CO | true | CCC1CC1(C)C(C)C | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
83,958 | 2.26352 | 1.68717 | 1.41772 | 2.4852 | 70.34 | -0.2408 | 0.0658 | 0.3066 | 1,009.5551 | 0.160591 | -460.137027 | -460.128972 | -460.128028 | -460.169088 | 31.804 | OC1C2COCC1C2O | OC1C2COCC1C2O | true | CC1C2CCCC1C2C | C1OCC2CC1C2 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
92,212 | 2.72906 | 1.94533 | 1.57904 | 1.8325 | 70.03 | -0.2134 | 0.0505 | 0.2639 | 900.9913 | 0.14985 | -439.028991 | -439.021998 | -439.021054 | -439.060717 | 28.053 | OC1CN2CC3OC1C23 | OC1CN2CC3OC1C32 | false | CC1CC2CC3CC1C23 | C1CN2CC3OC1C32 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
111,801 | 3.05042 | 1.35553 | 1.30434 | 1.3895 | 74.26 | -0.2427 | 0.0046 | 0.2473 | 1,061.6606 | 0.161374 | -423.011344 | -423.00372 | -423.002776 | -423.043495 | 30.336 | OCC1C2COC1C=C2 | OCC1C2C=CC1OC2 | false | CCC1C2CCC1CC2 | C1=CC2CC1CO2 | 126.155 | 32.9458 | 0.1797 | 2 | 1 |
41,600 | 4.14347 | 1.30674 | 1.18519 | 2.0444 | 75.4 | -0.2329 | 0.0243 | 0.2572 | 1,072.0638 | 0.149608 | -401.926469 | -401.91927 | -401.918325 | -401.958367 | 28.253 | C1CC2C1C21CN=CO1 | C1=NCC2(O1)C1CCC12 | false | C1CCC2(C1)C1CCC12 | C1=NCC2(O1)C1CCC12 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
9,937 | 3.05144 | 1.50547 | 1.41476 | 1.7578 | 79.29 | -0.22 | 0.0488 | 0.2687 | 1,023.756 | 0.161779 | -327.864144 | -327.854483 | -327.853538 | -327.897841 | 35.26 | CC1N(C)C1(C)C#C | C#CC1(C)C(C)N1C | false | CCC1(C)C(C)C1C | C1CN1 | 109.172 | 34.463 | 0.7122 | 1 | 0 |
87,425 | 3.82591 | 1.38251 | 1.23393 | 2.6758 | 75.56 | -0.2297 | 0.0758 | 0.3055 | 1,040.1714 | 0.148127 | -401.847704 | -401.840391 | -401.839447 | -401.879223 | 29.613 | OC1CC11C2C3C1CN23 | OC1CC12C1CN3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C(N13)C21CC1 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
120,002 | 2.46231 | 1.03907 | 0.79537 | 2.5019 | 76.51 | -0.2611 | 0.026 | 0.2871 | 1,456.5581 | 0.170106 | -440.285911 | -440.276162 | -440.275218 | -440.32111 | 35.205 | CC1OC(=N)C1CCO | CC1OC(=N)C1CCO | true | CCCC1C(C)CC1C | N=C1CCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
22,043 | 1.77919 | 1.46771 | 1.04515 | 0.3613 | 87.83 | -0.2402 | 0.0119 | 0.2522 | 1,326.5023 | 0.214226 | -405.518469 | -405.507274 | -405.50633 | -405.553816 | 42.45 | CCC(=NO)C(C)(C)C | CCC(=NO)C(C)(C)C | true | CCC(CC)C(C)(C)C | 129.203 | 38.9675 | 2.2727 | 2 | 1 | |
11,102 | 6.41955 | 1.13827 | 1.06415 | 1.4336 | 62.42 | -0.2411 | -0.0382 | 0.2029 | 1,066.2682 | 0.117547 | -399.788156 | -399.780334 | -399.779389 | -399.821419 | 26.975 | O=CC1CC(N1)C=O | O=CC1CC(C=O)N1 | false | CCC1CC(CC)C1 | C1CNC1 | 113.116 | 27.4567 | -0.8853 | 3 | 1 |
9,894 | 3.76938 | 1.55448 | 1.32984 | 2.5735 | 65.85 | -0.2325 | 0.0094 | 0.2419 | 960.698 | 0.141929 | -400.985038 | -400.977147 | -400.976203 | -401.017408 | 29.755 | OC1(COC=N)CC1 | N=COCC1(O)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 115.132 | 28.9195 | 0.13497 | 3 | 2 |
116,430 | 2.60236 | 1.45476 | 1.05641 | 3.6134 | 73.44 | -0.2378 | 0.0096 | 0.2475 | 1,157.6593 | 0.161743 | -456.341369 | -456.333022 | -456.332078 | -456.37457 | 31.773 | OCC1NCCOC1=N | N=C1OCCNC1CO | false | CCC1CCCCC1C | N=C1CNCCO1 | 130.147 | 32.5552 | -1.05563 | 4 | 3 |
41,675 | 2.87595 | 2.06624 | 1.62681 | 1.075 | 70.14 | -0.2479 | -0.0083 | 0.2396 | 856.979 | 0.140234 | -417.982542 | -417.976278 | -417.975334 | -418.012979 | 25.719 | C1OCC2N=CN3C1C23 | C1=NC2COCC3C2N13 | false | C1CC2CCC3C(C1)C23 | C1=NC2COCC3C2N13 | 124.143 | 32.514 | -0.5201 | 3 | 0 |
98,904 | 3.90759 | 0.95065 | 0.88298 | 3.3213 | 71.96 | -0.2478 | -0.0271 | 0.2206 | 1,363.4311 | 0.159109 | -460.178682 | -460.169695 | -460.168751 | -460.213808 | 32.293 | OCC(=O)C1CCCO1 | O=C(CO)C1CCCO1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
127,763 | 3.27674 | 1.54922 | 1.07821 | 4.3146 | 74.71 | -0.2293 | 0.0017 | 0.231 | 1,087.9034 | 0.139392 | -414.170849 | -414.163044 | -414.1621 | -414.20376 | 28.304 | CN1N=NC2=C1CNC2 | Cn1nnc2c1CNC2 | false | CC1CCC2CCCC12 | C1NCc2[nH]nnc21 | 124.147 | 31.5467 | -0.5817 | 4 | 1 |
123,857 | 3.37237 | 1.48897 | 1.07781 | 2.7218 | 80.78 | -0.2206 | 0.0291 | 0.2497 | 1,111.8586 | 0.164682 | -382.120342 | -382.113215 | -382.112271 | -382.151777 | 28.733 | C1CCC2=C(C1)NN=C2 | c1n[nH]c2c1CCCC2 | false | C1CCC2CCCC2C1 | c1n[nH]c2c1CCCC2 | 122.171 | 35.2297 | 1.2885 | 1 | 1 |
47,757 | 2.03509 | 1.79338 | 1.31888 | 3.1988 | 71.94 | -0.2658 | 0.0029 | 0.2688 | 1,023.97 | 0.124263 | -437.843476 | -437.835224 | -437.834279 | -437.876921 | 30.425 | N=C1OCCOC1C#C | C#CC1OCCOC1=N | false | CCC1CCCCC1C | N=C1COCCO1 | 125.127 | 32.2517 | 0.01227 | 3 | 1 |
102,857 | 3.45075 | 0.83539 | 0.71074 | 2.5973 | 78.74 | -0.2555 | -0.0285 | 0.227 | 1,549.2387 | 0.155584 | -422.996746 | -422.986309 | -422.985365 | -423.03306 | 36.786 | OCC(CC=O)CC#C | C#CCC(CO)CC=O | false | CCCC(CC)CCC | 126.155 | 34.7068 | 0.2072 | 2 | 1 |
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