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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
62,497 | 2.10545 | 1.42154 | 1.17763 | 3.2348 | 78.19 | -0.232 | 0.0325 | 0.2645 | 1,155.399 | 0.156898 | -419.2092 | -419.199079 | -419.198135 | -419.243253 | 38.092 | CC1(N)C(C#N)C1(C)O | CC1(N)C(C#N)C1(C)O | true | CCC1C(C)(C)C1(C)C | C1CC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
118,354 | 2.38464 | 1.05191 | 0.79034 | 3.6546 | 84.23 | -0.2365 | 0.0293 | 0.2658 | 1,519.4313 | 0.193341 | -404.358887 | -404.348739 | -404.347794 | -404.395112 | 36.459 | CCCN(C=O)C1CC1 | CCCN(C=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
127,550 | 3.29238 | 1.46996 | 1.02274 | 2.4057 | 74.14 | -0.2425 | -0.0577 | 0.1848 | 1,098.4686 | 0.114634 | -450.170538 | -450.162543 | -450.161598 | -450.203829 | 28.937 | CN1N=CC(=N)NC1=O | Cn1ncc(=N)[nH]c1=O | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]c(=O)[nH]1 | 126.119 | 29.6834 | -1.41213 | 4 | 2 |
127,886 | 3.84486 | 1.20718 | 0.94595 | 4.4331 | 80.52 | -0.2293 | -0.0626 | 0.1667 | 1,229.8658 | 0.123846 | -430.223134 | -430.214523 | -430.213579 | -430.256744 | 30.842 | CN=C1N=NNC(C)=N1 | CN=c1nn[nH]c(C)n1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]nn1 | 125.135 | 30.4017 | -0.96138 | 4 | 1 |
15,585 | 2.81643 | 2.11535 | 1.45982 | 1.1988 | 66.11 | -0.254 | 0.0327 | 0.2867 | 887.269 | 0.129328 | -383.702954 | -383.694943 | -383.693999 | -383.735774 | 28.883 | CC1OCOC1C#C | C#CC1OCOC1C | false | CCC1CCCC1C | C1COCO1 | 112.128 | 29.12 | 0.381 | 2 | 0 |
109,223 | 4.68412 | 1.01814 | 0.91462 | 1.4928 | 77.68 | -0.2086 | 0.0616 | 0.2701 | 1,321.7985 | 0.160178 | -419.205723 | -419.197131 | -419.196187 | -419.239148 | 32.254 | COC1=NCC2(CC2)N1 | COC1=NCC2(CC2)N1 | true | CCC1CCC2(CC2)C1 | C1=NCC2(CC2)N1 | 126.159 | 34.4117 | 0.1246 | 3 | 1 |
81,482 | 3.11992 | 1.47609 | 1.39696 | 1.6491 | 80.66 | -0.2426 | 0.0837 | 0.3262 | 1,052.3172 | 0.184981 | -387.055684 | -387.04837 | -387.047425 | -387.086975 | 30.54 | CC1C2OC1C1CCC21 | CC1C2OC1C1CCC12 | false | CC1C2CC1C1CCC21 | C1C2OC1C1CCC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
98,281 | 2.61554 | 1.01124 | 0.84584 | 2.5095 | 76.09 | -0.2502 | -0.0305 | 0.2197 | 1,420.876 | 0.169126 | -440.270638 | -440.260666 | -440.259722 | -440.306519 | 35.698 | CC(C1CN1)C(=O)CO | CC(C(=O)CO)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 129.159 | 33.0475 | -0.8443 | 3 | 2 |
15,098 | 5.5157 | 0.96261 | 0.88056 | 0.6043 | 82.12 | -0.2418 | -0.0231 | 0.2188 | 1,279.335 | 0.117303 | -325.433615 | -325.425452 | -325.424508 | -325.466631 | 29.566 | C#CC#CCN1CC1 | C#CC#CCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 105.14 | 33.049 | -0.0614 | 1 | 0 |
50,787 | 7.25967 | 0.61328 | 0.5655 | 5.4962 | 88.83 | -0.2567 | -0.074 | 0.1827 | 1,799.3804 | 0.087402 | -415.572194 | -415.563113 | -415.562169 | -415.607272 | 31.384 | N=C(NC=O)C#CC#C | C#CC#CC(=N)NC=O | false | CCCCC(C)CCC | 120.111 | 33.5354 | -0.65373 | 2 | 2 | |
78,039 | 2.51265 | 1.42778 | 1.26491 | 3.1575 | 77.23 | -0.2407 | 0 | 0.2406 | 1,105.8263 | 0.157883 | -419.165577 | -419.156478 | -419.155534 | -419.198784 | 34.705 | CC1(C)C2C(O)C(=N)N12 | CC1(C)C2C(O)C(=N)N21 | false | CC1C(C)C2C1C2(C)C | N=C1CC2CN12 | 126.159 | 33.4395 | -0.19903 | 2 | 2 |
17,977 | 2.68718 | 2.43812 | 1.50568 | 0.7667 | 64.62 | -0.2421 | 0.0962 | 0.3382 | 868.0675 | 0.155712 | -422.057592 | -422.050379 | -422.049435 | -422.088869 | 27.599 | C1COCOCCO1 | C1COCOCCO1 | true | C1CCCCCCC1 | C1COCOCCO1 | 118.132 | 27.59 | 0.0073 | 3 | 0 |
126,929 | 5.34755 | 0.91476 | 0.78885 | 7.402 | 76.63 | -0.2406 | -0.0696 | 0.171 | 1,405.0068 | 0.124029 | -430.202559 | -430.194064 | -430.19312 | -430.236942 | 29.916 | CCNC1=CN=NN=N1 | CCNc1cnnnn1 | false | CCCC1CCCCC1 | c1cnnnn1 | 125.135 | 31.7857 | -0.3016 | 5 | 1 |
94,703 | 3.21446 | 1.23941 | 1.06172 | 0.5595 | 78 | -0.2239 | 0.0713 | 0.2953 | 1,207.9056 | 0.182834 | -424.216389 | -424.207688 | -424.206744 | -424.249193 | 34.536 | CC12CC1CC(O)CO2 | CC12CC1CC(O)CO2 | true | CC1CCC2(C)CC2C1 | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
104,576 | 2.28919 | 1.36331 | 1.07837 | 2.6994 | 75.32 | -0.2434 | -0.0158 | 0.2276 | 1,210.2492 | 0.169338 | -440.277097 | -440.267261 | -440.266317 | -440.312348 | 35.885 | CC(=O)CC1(CO)CN1 | CC(=O)CC1(CO)CN1 | true | CCC1(CC(C)C)CC1 | C1CN1 | 129.159 | 33.1175 | -0.7002 | 3 | 2 |
24,165 | 5.2596 | 0.96677 | 0.85774 | 0.9341 | 74.3 | -0.2083 | 0.0248 | 0.2331 | 1,327.0589 | 0.136319 | -421.820105 | -421.812375 | -421.811431 | -421.853136 | 29.42 | C1CC1OC1=COC=C1 | c1cc(OC2CC2)co1 | false | C1CCC(CC2CC2)C1 | c1cc(OC2CC2)co1 | 124.139 | 32.358 | 1.8208 | 2 | 0 |
86,859 | 3.01834 | 1.25268 | 1.03811 | 2.7072 | 66.81 | -0.2878 | -0.007 | 0.2809 | 1,129.652 | 0.113285 | -453.968406 | -453.960385 | -453.95944 | -454.001432 | 29.535 | OC1CC(OC1=N)C#N | N#CC1CC(O)C(=N)O1 | false | CCC1CC(C)C(C)C1 | N=C1CCCO1 | 126.115 | 28.8365 | -0.36295 | 4 | 2 |
12,808 | 3.45803 | 2.02315 | 1.53205 | 1.9938 | 72.6 | -0.2402 | 0.0075 | 0.2477 | 884.6036 | 0.154574 | -347.80652 | -347.799174 | -347.79823 | -347.83784 | 28.613 | CC12OC1CCC=C2 | CC12C=CCCC1O2 | false | CC12CCCCC1C2 | C1=CC2OC2CC1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
51,413 | 3.88256 | 1.0054 | 0.98042 | 2.9422 | 80.71 | -0.2363 | -0.0202 | 0.216 | 1,266.3647 | 0.159725 | -385.862487 | -385.854656 | -385.853712 | -385.895807 | 30.19 | O=CCC1C2C=CC1C2 | O=CCC1C2C=CC1C2 | true | CCCC1C2CCC1C2 | C1=CC2CC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
50,781 | 7.47747 | 0.48019 | 0.46747 | 2.8536 | 86.51 | -0.2453 | -0.0265 | 0.2188 | 2,297.9799 | 0.156749 | -385.858587 | -385.848551 | -385.847607 | -385.896614 | 34.53 | O=CCC#CCC1CC1 | O=CCC#CCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
98,766 | 3.26633 | 1.2089 | 0.98641 | 4.9692 | 72.64 | -0.2383 | 0.018 | 0.2563 | 1,222.804 | 0.147008 | -439.061277 | -439.052406 | -439.051462 | -439.095918 | 31.972 | CNC(=O)C1OC2CC12 | CNC(=O)C1OC2CC21 | false | CCC(C)C1CC2CC21 | C1OC2CC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
18,616 | 2.91091 | 1.96384 | 1.61297 | 0.2217 | 80.27 | -0.2154 | 0.0306 | 0.246 | 928.8955 | 0.177788 | -311.879618 | -311.871729 | -311.870785 | -311.911321 | 30.781 | CC1C2CC=C(C)C12 | CC1=CCC2C(C)C12 | false | CC1CCC2C(C)C12 | C1=CC2CC2C1 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
98,831 | 2.93547 | 1.09129 | 0.96355 | 3.4147 | 71.8 | -0.2511 | -0.0369 | 0.2142 | 1,290.0496 | 0.157152 | -460.1519 | -460.14236 | -460.141415 | -460.187306 | 33.882 | CC1COC1C(=O)CO | CC1COC1C(=O)CO | true | CCC(C)C1CCC1C | C1COC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
36,651 | 4.42766 | 0.78238 | 0.75413 | 2.0551 | 81.34 | -0.2378 | 0.0558 | 0.2936 | 1,542.1609 | 0.15809 | -385.806848 | -385.798032 | -385.797088 | -385.841365 | 32.851 | C#CCCC1C2COC12 | C#CCCC1C2COC12 | true | CCCCC1C2CCC12 | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
24,321 | 3.94645 | 1.67144 | 1.17415 | 3.3966 | 83.19 | -0.1922 | -0.0336 | 0.1586 | 974.295 | 0.117883 | -379.748128 | -379.742072 | -379.741128 | -379.778278 | 25.249 | N1C=C2C=CC=NC2=C1 | c1cnc2c[nH]cc2c1 | false | C1CCC2CCCC2C1 | c1cnc2c[nH]cc2c1 | 118.139 | 36.0937 | 1.5629 | 1 | 1 |
116,015 | 2.40691 | 1.25007 | 0.88466 | 0.7417 | 74.37 | -0.2474 | 0.0122 | 0.2596 | 1,327.6791 | 0.158115 | -460.153465 | -460.144019 | -460.143075 | -460.188288 | 33.566 | COC1OCC=C1CO | COC1OCC=C1CO | true | CCC1CCCC1CC | C1=CCOC1 | 130.143 | 31.9178 | -0.0922 | 3 | 1 |
17,185 | 4.06191 | 1.86584 | 1.59094 | 1.4437 | 60.7 | -0.2349 | 0.054 | 0.2889 | 815.8114 | 0.118424 | -399.667496 | -399.660655 | -399.659711 | -399.698666 | 25.879 | OCC12NC3C1OC23 | OCC12NC3C1OC32 | false | CCC12CC3C1CC32 | N1C2C3OC2C13 | 113.116 | 25.4015 | -1.5297 | 3 | 2 |
28,224 | 5.03386 | 1.30013 | 1.0503 | 1.2982 | 65.33 | -0.1904 | 0.0014 | 0.1918 | 1,079.2655 | 0.101304 | -473.810839 | -473.803409 | -473.802465 | -473.843029 | 26.774 | CC1=NC2=C(OCO2)O1 | Cc1nc2c(o1)OCO2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)OCO2 | 127.099 | 27.363 | 0.71172 | 4 | 0 |
75,773 | 2.67303 | 1.24721 | 1.09727 | 3.1634 | 75.61 | -0.2417 | -0.0217 | 0.22 | 1,164.4807 | 0.131742 | -421.798054 | -421.788524 | -421.787579 | -421.832297 | 35.252 | CC1C(=O)CC1(O)C#C | C#CC1(O)CC(=O)C1C | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
125,748 | 2.0843 | 1.6121 | 0.95424 | 1.9826 | 75.23 | -0.2435 | -0.0052 | 0.2383 | 1,226.9371 | 0.146345 | -439.093566 | -439.084097 | -439.083153 | -439.128234 | 33.654 | CC1=C(CO)C(C)=NO1 | Cc1noc(C)c1CO | false | CCC1C(C)CCC1C | c1cnoc1 | 127.143 | 31.8998 | 0.78374 | 3 | 1 |
92,088 | 2.55672 | 1.58741 | 1.24119 | 0.7889 | 78.12 | -0.2255 | 0.083 | 0.3085 | 1,105.0381 | 0.182059 | -424.206842 | -424.198085 | -424.197141 | -424.239918 | 34.151 | CC1OC2CC2OC1C | CC1OC2CC2OC1C | true | CC1CC2CC2CC1C | C1COC2CC2O1 | 128.171 | 33.287 | 0.9511 | 2 | 0 |
128,550 | 2.53989 | 1.50624 | 0.95121 | 3.0628 | 73.69 | -0.2366 | -0.0634 | 0.1732 | 1,149.5548 | 0.08733 | -452.674579 | -452.666473 | -452.665529 | -452.707813 | 28.733 | COC1=C(ON=N1)C#C | C#Cc1onnc1OC | false | CCC1CCCC1CC | c1conn1 | 124.099 | 28.785 | 0.0595 | 4 | 0 |
55,507 | 3.39055 | 0.94323 | 0.76969 | 3.7344 | 68.09 | -0.249 | -0.0996 | 0.1495 | 1,427.1727 | 0.121102 | -475.090781 | -475.08095 | -475.080006 | -475.127327 | 33.97 | CC(=O)C(=O)CC(N)=O | CC(=O)C(=O)CC(N)=O | true | CC(C)CC(C)C(C)C | 129.115 | 29.4994 | -0.9801 | 3 | 1 | |
109,082 | 4.15247 | 1.02142 | 0.9303 | 1.6724 | 85.1 | -0.2332 | 0.0231 | 0.2562 | 1,348.0145 | 0.183732 | -387.093032 | -387.084604 | -387.08366 | -387.126485 | 32.205 | CCC1=CC2COC2C1 | CCC1=CC2COC2C1 | true | CCC1CC2CCC2C1 | C1=CC2COC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
57,986 | 4.03099 | 0.70856 | 0.6244 | 2.2635 | 78.5 | -0.2614 | -0.0315 | 0.2299 | 1,751.1769 | 0.155208 | -423.016141 | -423.005676 | -423.004731 | -423.052676 | 37.258 | CC(O)C(=O)CCC#C | C#CCCC(=O)C(C)O | false | CCCCC(C)C(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
107,908 | 3.64515 | 1.24352 | 1.16938 | 3.3525 | 64.93 | -0.2346 | -0.009 | 0.2256 | 1,062.4511 | 0.111391 | -457.698493 | -457.690909 | -457.689965 | -457.731022 | 28.6 | OCC12OC3C1C2C3=O | O=C1C2OC3(CO)C1C23 | false | CCC12CC3C(C)C1C32 | O=C1C2OC3C1C23 | 126.111 | 26.6768 | -1.055 | 3 | 1 |
6,371 | 5.06976 | 0.98406 | 0.85959 | 3.408 | 72.26 | -0.2509 | -0.0221 | 0.2288 | 1,384.8064 | 0.174253 | -386.174569 | -386.164781 | -386.163837 | -386.209769 | 34.828 | CCC(=O)CC(C)O | CCC(=O)CC(C)O | true | CCC(C)CC(C)C | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
3,746 | 6.76738 | 2.20545 | 1.68098 | 2.3359 | 56.45 | -0.2132 | 0.028 | 0.2412 | 708.1475 | 0.103371 | -340.657975 | -340.651529 | -340.650585 | -340.688556 | 23.232 | CN1C=CC(O)=N1 | Cn1ccc(O)n1 | false | CC1CCC(C)C1 | c1cn[nH]c1 | 98.105 | 24.8728 | 0.1257 | 3 | 1 |
11,355 | 4.54025 | 1.19624 | 1.05613 | 2.1127 | 77.63 | -0.2395 | 0.0173 | 0.2568 | 1,183.8131 | 0.177353 | -349.024977 | -349.016277 | -349.015333 | -349.058682 | 32.105 | CCC1=CC(O)CC1 | CCC1=CC(O)CC1 | true | CCC1CCC(C)C1 | C1=CCCC1 | 112.172 | 33.6148 | 1.4775 | 1 | 1 |
93,260 | 2.15766 | 1.63449 | 1.1893 | 3.2461 | 77.93 | -0.2352 | -0.0148 | 0.2205 | 1,129.9644 | 0.181008 | -424.266885 | -424.257196 | -424.256252 | -424.300895 | 36.738 | CC1(C)C(O)CCC1=O | CC1(C)C(=O)CCC1O | false | CC1CCC(C)C1(C)C | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
70,655 | 2.4785 | 1.59459 | 1.18805 | 3.4346 | 72.18 | -0.2486 | 0.0214 | 0.2699 | 1,055.8534 | 0.137311 | -418.000611 | -417.992653 | -417.991709 | -418.032929 | 30.875 | OC12CC1CNC2C#N | N#CC1NCC2CC21O | false | CCC1CCC2CC12C | C1NCC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
65,111 | 3.17787 | 1.09766 | 0.99113 | 0.2067 | 92.1 | -0.2217 | 0.0326 | 0.2543 | 1,344.8342 | 0.206613 | -351.165996 | -351.156896 | -351.155951 | -351.199989 | 35.3 | CC1(CC1)C1=CCCC1 | CC1(C2=CCCC2)CC1 | false | CC1(C2CCCC2)CC1 | C1=C(C2CC2)CCC1 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
21,731 | 3.53787 | 1.91357 | 1.31326 | 5.1637 | 59.81 | -0.2359 | -0.0236 | 0.2123 | 885.8372 | 0.109339 | -411.996617 | -411.98946 | -411.988516 | -412.027953 | 26.778 | NCC1=NON=C1N | NCc1nonc1N | false | CCC1CCCC1C | c1cnon1 | 114.108 | 26.6018 | -0.8895 | 5 | 2 |
23,719 | 6.03645 | 1.56275 | 1.24138 | 1.9966 | 55.86 | -0.247 | -0.0592 | 0.1878 | 849.3959 | 0.073455 | -438.740947 | -438.73511 | -438.734166 | -438.770982 | 22.183 | OC1=NC=C(F)N=C1 | Oc1cnc(F)cn1 | false | CC1CCC(C)CC1 | c1cnccn1 | 114.079 | 23.6548 | 0.3213 | 3 | 1 |
43,461 | 2.85002 | 1.53221 | 1.08913 | 1.9189 | 66.9 | -0.2609 | -0.0475 | 0.2134 | 1,063.2515 | 0.111591 | -457.813677 | -457.806055 | -457.80511 | -457.846248 | 28.63 | O=C1CC(=O)C2(CC2)O1 | O=C1CC(=O)C2(CC2)O1 | true | CC1CC(C)C2(CC2)C1 | O=C1CC(=O)C2(CC2)O1 | 126.111 | 27.681 | 0.035 | 3 | 0 |
40,983 | 3.94054 | 1.57542 | 1.49931 | 0.3583 | 84.85 | -0.2184 | 0.0047 | 0.2231 | 951.3037 | 0.16118 | -348.633409 | -348.627067 | -348.626122 | -348.663551 | 28.038 | C1CC23C1C1C2C=CC31 | C1=CC2C3C1C21CCC31 | false | C1CC2C3C1C21CCC31 | C1=CC2C3C1C21CCC31 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
76,296 | 2.52567 | 1.63907 | 1.134 | 2.0818 | 64.16 | -0.2689 | -0.0239 | 0.245 | 1,034.6845 | 0.113744 | -491.123916 | -491.116025 | -491.115081 | -491.156328 | 30.047 | OC1C(O)C(=O)NC1=N | N=C1NC(=O)C(O)C1O | false | CC1CC(C)C(C)C1C | N=C1CCC(=O)N1 | 130.103 | 27.883 | -2.18473 | 4 | 4 |
120,660 | 2.95525 | 0.98706 | 0.85004 | 1.5354 | 80.06 | -0.2348 | 0.0751 | 0.3099 | 1,450.3378 | 0.180953 | -424.175292 | -424.165819 | -424.164875 | -424.210395 | 34.368 | CCOC1CC11COC1 | CCOC1CC12COC2 | false | CCCC1CC12CCC2 | C1CC12COC2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
43,630 | 5.3974 | 0.84481 | 0.77011 | 2.0066 | 72.76 | -0.2534 | 0.0305 | 0.2839 | 1,431.0695 | 0.148055 | -439.080433 | -439.071979 | -439.071035 | -439.115067 | 30.358 | O=C1CC(N1)C1COC1 | O=C1CC(C2COC2)N1 | false | CC1CC(C2CCC2)C1 | O=C1CC(C2COC2)N1 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
8,829 | 3.17209 | 1.48899 | 1.17602 | 1.7226 | 63.72 | -0.2483 | -0.0013 | 0.247 | 1,040.0346 | 0.116734 | -399.781914 | -399.772772 | -399.771827 | -399.816152 | 31.438 | COC(=O)C(N)C#C | C#CC(N)C(=O)OC | false | CCC(C)C(C)CC | 113.116 | 28.8244 | -0.8801 | 3 | 1 | |
107,023 | 2.83199 | 1.25275 | 1.04276 | 0.8744 | 85.63 | -0.2392 | 0.0793 | 0.3185 | 1,278.7228 | 0.203992 | -388.256499 | -388.246514 | -388.24557 | -388.290963 | 37.613 | COC12CC1C(C)C2C | COC12CC1C(C)C2C | true | CCC12CC1C(C)C2C | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
56,039 | 3.71932 | 0.99939 | 0.92092 | 3.2646 | 68.18 | -0.2485 | 0.0528 | 0.3013 | 1,300.8034 | 0.148432 | -476.2713 | -476.26243 | -476.261486 | -476.306415 | 31.84 | NC(=O)OC1CCOC1 | NC(=O)OC1CCOC1 | true | CC(C)CC1CCCC1 | C1CCOC1 | 131.131 | 29.8924 | -0.1294 | 3 | 1 |
92,170 | 2.62224 | 1.93086 | 1.34362 | 2.2415 | 78.16 | -0.1947 | 0.0844 | 0.2792 | 1,006.257 | 0.171397 | -403.093004 | -403.085213 | -403.084269 | -403.124742 | 31.562 | CN1CC2OC3C2C13C | CN1CC2OC3C2C31C | false | CC1CC2CC3C2C13C | C1NC2C3OC1C23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
132,540 | 3.07992 | 1.35008 | 0.94412 | 2.0014 | 72.56 | -0.2281 | -0.0234 | 0.2047 | 1,168.5094 | 0.112799 | -461.983114 | -461.975326 | -461.974382 | -462.015611 | 29.244 | CC1=CN=C(O)C(F)=C1 | Cc1cnc(O)c(F)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
42,378 | 8.56032 | 0.5908 | 0.55451 | 3.0199 | 83.38 | -0.2635 | -0.0976 | 0.1659 | 1,811.6792 | 0.074018 | -398.307119 | -398.297994 | -398.29705 | -398.342172 | 31.068 | O=C(CC#CC#C)C#N | C#CC#CCC(=O)C#N | false | CCCCCC(C)CC | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
22,246 | 3.38088 | 0.7546 | 0.71116 | 2.3482 | 76.35 | -0.2441 | 0.0066 | 0.2508 | 1,663.7851 | 0.167246 | -477.36815 | -477.357189 | -477.356245 | -477.405015 | 38.297 | COCC(O)C(C)=NO | COCC(O)C(C)=NO | true | CCCC(C)C(C)CC | 133.147 | 32.7783 | -0.1562 | 4 | 2 | |
12,876 | 2.72546 | 2.33592 | 1.81028 | 2.7453 | 64.91 | -0.2321 | 0.0023 | 0.2344 | 796.7003 | 0.130475 | -383.723966 | -383.716817 | -383.715873 | -383.754724 | 28.464 | OC1C2CC=CC12O | OC1C2CC=CC12O | true | CC1C2CCCC12C | C1=CC2CC2C1 | 112.128 | 28.2036 | -0.3319 | 2 | 2 |
83,350 | 2.13433 | 1.96154 | 1.56216 | 1.3624 | 81.27 | -0.2364 | 0.0223 | 0.2587 | 994.529 | 0.184058 | -387.102025 | -387.093917 | -387.092972 | -387.133828 | 33.404 | CC1C2CCC1(O)C=C2 | CC1C2C=CC1(O)CC2 | false | CC1C2CCC1(C)CC2 | C1=CC2CCC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
58,657 | 1.88815 | 1.52541 | 1.18449 | 4.6129 | 80.48 | -0.2481 | 0.0235 | 0.2716 | 1,186.0644 | 0.169612 | -399.30458 | -399.294431 | -399.293487 | -399.339247 | 37.127 | CC(N)C1(CN1C)C#N | CC(N)C1(C#N)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
128,251 | 3.14477 | 1.37184 | 0.971 | 6.5294 | 74.44 | -0.2349 | -0.0578 | 0.1771 | 1,157.6928 | 0.113934 | -446.282816 | -446.27444 | -446.273496 | -446.316369 | 29.953 | CNC1=NC(=N)N=NN1 | CNc1nc(=N)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]nn1 | 126.123 | 29.5791 | -1.27913 | 5 | 3 |
68,893 | 2.28023 | 1.75848 | 1.27629 | 1.2872 | 84.08 | -0.2278 | 0.0235 | 0.2514 | 1,085.6687 | 0.182773 | -387.094127 | -387.085406 | -387.084462 | -387.126785 | 34.823 | CC12CC1(O)CCC=C2 | CC12C=CCCC1(O)C2 | false | CC12CCCCC1(C)C2 | C1=CC2CC2CC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
94,746 | 3.75405 | 1.14757 | 1.00776 | 3.5043 | 80.98 | -0.2576 | 0.0182 | 0.2758 | 1,218.7239 | 0.161241 | -382.084566 | -382.076328 | -382.075383 | -382.117174 | 31.864 | CC1CCC2(NC12)C#N | CC1CCC2(C#N)NC12 | false | CCC12CCC(C)C1C2 | C1CC2NC2C1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
19,797 | 2.99224 | 2.73737 | 1.88796 | 3.261 | 62.56 | -0.2238 | 0.0592 | 0.283 | 739.4956 | 0.133409 | -379.860373 | -379.854111 | -379.853167 | -379.890454 | 25.59 | OC1C2NC2C2NC12 | OC1C2NC2C2NC12 | true | CC1C2CC2C2CC12 | C1C2NC2C2NC12 | 112.132 | 27.4302 | -1.9583 | 3 | 3 |
17,714 | 6.96667 | 1.52487 | 1.46264 | 2.7197 | 65.57 | -0.2236 | 0.0011 | 0.2247 | 861.1667 | 0.118629 | -362.574107 | -362.567679 | -362.566734 | -362.604449 | 25.101 | CN1C2C3C1C2C3=O | CN1C2C3C(=O)C2C31 | false | CC1C2C3C(C)C2C13 | O=C1C2C3NC2C13 | 109.128 | 27.326 | -0.5023 | 2 | 0 |
121,665 | 4.1346 | 0.73607 | 0.67282 | 3.5638 | 75.2 | -0.2485 | 0.0199 | 0.2685 | 1,677.0602 | 0.159924 | -456.344371 | -456.334803 | -456.333858 | -456.380222 | 34.005 | OCCNC(=O)C1CN1 | O=C(NCCO)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 130.147 | 31.8862 | -1.9333 | 3 | 3 |
18,703 | 3.30818 | 2.28935 | 1.56833 | 1.9667 | 68.07 | -0.244 | 0.0264 | 0.2704 | 835.2929 | 0.143934 | -363.861954 | -363.855039 | -363.854094 | -363.89296 | 26.939 | CC1N=COC2CC12 | CC1N=COC2CC12 | true | CC1CCCC2CC12 | C1=NCC2CC2O1 | 111.144 | 30.934 | 0.8219 | 2 | 0 |
106,755 | 2.12807 | 1.69139 | 1.13429 | 3.4355 | 73.7 | -0.233 | 0.0071 | 0.2401 | 1,128.5189 | 0.145841 | -439.069003 | -439.059883 | -439.058939 | -439.102902 | 33.394 | COC12CC1(C)NC2=O | COC12CC1(C)NC2=O | true | CCC12CC1(C)CC2C | O=C1NC2CC12 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
48,710 | 3.52141 | 1.32663 | 1.13627 | 3.0515 | 79.88 | -0.242 | -0.0134 | 0.2285 | 1,106.9318 | 0.160651 | -385.887992 | -385.880517 | -385.879573 | -385.919786 | 30.132 | O=CC12CC1C1CC1C2 | O=CC12CC3CC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2CC12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
20,269 | 4.4492 | 2.63176 | 2.39012 | 1.65 | 70.09 | -0.2224 | 0.0923 | 0.3147 | 664.7833 | 0.146446 | -326.660327 | -326.655309 | -326.654365 | -326.689007 | 22.267 | C1C2C3C1N1C2CC31 | C1C2C3C1N1C2CC31 | true | C1C2C3CC4C2C1C34 | C1C2C3C1N1C2CC31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
73,410 | 2.58625 | 2.28191 | 1.59512 | 1.617 | 80.29 | -0.228 | 0.0852 | 0.3131 | 913.5491 | 0.1735 | -365.969016 | -365.962123 | -365.961179 | -365.99974 | 29.26 | CC12CCC3C4C(C13)N24 | CC12CCC3C4C(C31)N42 | false | CC12CCC3C4C(C31)C42 | C1CC2C3C1C1C3N21 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
81,676 | 3.57645 | 1.31004 | 1.21566 | 2.7584 | 72.73 | -0.2468 | 0.022 | 0.2688 | 1,065.2745 | 0.1494 | -439.082999 | -439.075468 | -439.074524 | -439.11496 | 30.072 | OC1C2CC1OC(=N)C2 | N=C1CC2CC(O1)C2O | false | CC1CC2CC(C1)C2C | N=C1CC2CC(C2)O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
132,595 | 3.15773 | 1.29686 | 0.92008 | 2.4614 | 72.98 | -0.1933 | 0.006 | 0.1993 | 1,159.8006 | 0.113089 | -461.977432 | -461.969651 | -461.968707 | -462.009276 | 30.81 | NC1=CC(F)=CC=C1O | Nc1cc(F)ccc1O | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 127.118 | 32.4772 | 1.1135 | 2 | 2 |
2,914 | 5.20152 | 2.27975 | 1.97268 | 2.3665 | 49.95 | -0.254 | -0.0337 | 0.2202 | 658.9679 | 0.101662 | -381.585231 | -381.578743 | -381.577799 | -381.616587 | 21.841 | O=CC1COCO1 | O=CC1COCO1 | true | CCC1CCCC1 | C1COCO1 | 102.089 | 21.756 | -0.4418 | 3 | 0 |
35,635 | 3.27435 | 1.37813 | 1.07815 | 4.4654 | 77.42 | -0.2473 | -0.0042 | 0.2431 | 1,098.5338 | 0.138865 | -380.872652 | -380.86523 | -380.864286 | -380.904585 | 28.956 | N#CC1CC=CC2NC12 | N#CC1CC=CC2NC12 | true | CCC1CCCC2CC12 | C1=CC2NC2CC1 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
55,529 | 4.33162 | 0.89828 | 0.85421 | 3.3526 | 72.06 | -0.2638 | -0.0197 | 0.2441 | 1,390.3328 | 0.13488 | -455.154902 | -455.145718 | -455.144774 | -455.190193 | 32.12 | CC(=N)OC(=O)C1CN1 | CC(=N)OC(=O)C1CN1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 128.131 | 31.2834 | -0.50143 | 4 | 2 |
88,821 | 2.89204 | 1.10703 | 0.88415 | 1.5793 | 86.51 | -0.2379 | 0.0849 | 0.3228 | 1,412.3136 | 0.205201 | -388.264194 | -388.254412 | -388.253468 | -388.299615 | 36.203 | CC1CC1C1OCC1C | CC1CC1C1OCC1C | true | CC1CCC1C1CC1C | C1CC(C2CC2)O1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
2,484 | 4.74486 | 2.60119 | 2.39945 | 1.2978 | 63.27 | -0.2571 | 0.083 | 0.3401 | 645.9474 | 0.151089 | -309.706371 | -309.700467 | -309.699523 | -309.735674 | 24.118 | OC1CC2CC1C2 | OC1CC2CC1C2 | true | CC1CC2CC1C2 | C1CC2CC1C2 | 98.145 | 26.8378 | 0.7772 | 1 | 1 |
112,679 | 2.65023 | 1.33488 | 1.10536 | 2.3608 | 71.7 | -0.244 | -0.0237 | 0.2204 | 1,171.9661 | 0.157651 | -460.189622 | -460.18042 | -460.179476 | -460.224006 | 33.426 | COC1CC(=O)C(C)O1 | COC1CC(=O)C(C)O1 | true | CCC1CC(C)C(C)C1 | O=C1CCOC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
51,106 | 5.00935 | 0.963 | 0.91257 | 2.8679 | 72.17 | -0.2459 | -0.0185 | 0.2274 | 1,250.5302 | 0.12371 | -437.896253 | -437.888122 | -437.887178 | -437.929855 | 30.046 | O=CNC12CC1C(=O)C2 | O=CNC12CC(=O)C1C2 | false | CCCC12CC(C)C1C2 | O=C1CC2CC12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
126,344 | 2.84086 | 1.39479 | 1.00535 | 0.6941 | 79.74 | -0.2358 | -0.0549 | 0.1809 | 1,173.8946 | 0.136706 | -417.990763 | -417.98262 | -417.981675 | -418.023744 | 30.463 | CCC1=CON=CC1=N | CCc1concc1=N | false | CCC1CCCCC1C | N=c1cconc1 | 124.143 | 31.7357 | 0.71647 | 3 | 1 |
63,610 | 2.91161 | 1.0595 | 0.94423 | 4.1157 | 82.31 | -0.2514 | -0.0605 | 0.1908 | 1,318.7913 | 0.144374 | -401.906923 | -401.8972 | -401.896256 | -401.941608 | 35.622 | CC1(C)NC1C(=O)C#C | C#CC(=O)C1NC1(C)C | false | CCC(C)C1CC1(C)C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
75,518 | 2.5887 | 1.45257 | 1.11772 | 1.9142 | 82.85 | -0.2344 | 0.0129 | 0.2473 | 1,166.704 | 0.1718 | -403.14984 | -403.141286 | -403.140342 | -403.182825 | 32.793 | CC1=CCCN=COC1 | CC1=CCCN=COC1 | true | CC1CCCCCCC1 | C1=CCOC=NCC1 | 125.171 | 37.685 | 1.3813 | 2 | 0 |
18,696 | 3.36556 | 2.41675 | 1.56565 | 3.5854 | 57.21 | -0.2671 | -0.0037 | 0.2634 | 775.9912 | 0.108772 | -419.691648 | -419.685369 | -419.684425 | -419.722246 | 23.845 | O=C1OCOC2CC12 | O=C1OCOC2CC12 | true | CC1CCCC2CC12 | O=C1OCOC2CC12 | 114.1 | 23.939 | -0.0942 | 3 | 0 |
85,087 | 2.59069 | 1.34595 | 0.93357 | 4.1537 | 70.17 | -0.2649 | -0.0914 | 0.1735 | 1,203.951 | 0.111652 | -457.826668 | -457.818493 | -457.817549 | -457.859826 | 29.269 | CC1OC(=O)C(C=O)=C1 | CC1C=C(C=O)C(=O)O1 | false | CCC1CC(C)CC1C | O=C1C=CCO1 | 126.111 | 29.701 | 0.057 | 3 | 0 |
75,091 | 3.30811 | 1.46005 | 1.08049 | 4.2497 | 76.49 | -0.2118 | -0.0042 | 0.2076 | 1,099.7123 | 0.137504 | -418.033862 | -418.025955 | -418.025011 | -418.066387 | 30.17 | CC1=CNC(=O)N2CC12 | CC1=CNC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1NC=CC2CN12 | 124.143 | 32.7827 | 0.2976 | 1 | 1 |
106,823 | 2.44723 | 1.47677 | 1.10513 | 2.1087 | 71.43 | -0.2512 | 0.0663 | 0.3174 | 1,133.1023 | 0.158738 | -460.139416 | -460.130534 | -460.12959 | -460.17287 | 33.629 | OCC12CC1(O)COC2 | OCC12COCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1OCC2CC12 | 130.143 | 29.9046 | -0.8699 | 3 | 2 |
46,277 | 3.19128 | 1.48411 | 1.2436 | 5.2148 | 64.64 | -0.2635 | -0.0009 | 0.2625 | 994.2599 | 0.112554 | -457.736022 | -457.728872 | -457.727928 | -457.767981 | 26.879 | O=C1OCC11CC2OC12 | O=C1OCC12CC1OC12 | false | CC1CCC12CC1CC12 | O=C1OCC12CC1OC12 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
90,896 | 2.33822 | 1.97779 | 1.43309 | 1.519 | 80.72 | -0.2236 | 0.0831 | 0.3067 | 1,011.0568 | 0.18317 | -387.071622 | -387.063652 | -387.062707 | -387.103403 | 32.609 | CC1OC2C3CC1(C)C23 | CC1OC2C3CC1(C)C32 | false | CC1CC2C3CC1(C)C23 | C1OC2C3CC1C32 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
27,437 | 2.50576 | 1.65396 | 1.05607 | 6.3125 | 80.18 | -0.2263 | -0.0761 | 0.1502 | 1,084.9759 | 0.114305 | -416.845113 | -416.837499 | -416.836555 | -416.877162 | 29.291 | NC1=CC(=O)N=CC=C1 | Nc1cccnc(=O)c1 | false | CC1CCCCC(C)C1 | O=c1cccccn1 | 122.127 | 34.9194 | 0.024 | 3 | 1 |
20,609 | 3.58008 | 1.95665 | 1.27522 | 3.9577 | 65.82 | -0.2497 | -0.0451 | 0.2046 | 878.0609 | 0.081884 | -377.477636 | -377.470366 | -377.469422 | -377.509258 | 26.051 | CC1=C(N=NO1)C#C | C#Cc1nnoc1C | false | CCC1CCCC1C | c1conn1 | 108.1 | 26.97 | 0.35932 | 3 | 0 |
67,513 | 2.49062 | 1.51067 | 1.13897 | 2.5751 | 70.73 | -0.2351 | -0.0379 | 0.1972 | 1,070.6098 | 0.122436 | -437.781406 | -437.773485 | -437.77254 | -437.814122 | 30.22 | OC12C(C=O)C1N1CC21 | O=CC1C2N3CC3C12O | false | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
14,703 | 13.81155 | 0.51072 | 0.49862 | 0.0006 | 73.93 | -0.2447 | 0.0561 | 0.3008 | 2,127.1143 | 0.151482 | -384.902995 | -384.892738 | -384.891794 | -384.940988 | 34.019 | OCCC#CCCO | OCCC#CCCO | true | CCCCCCCC | 114.144 | 31.1816 | -0.2454 | 2 | 2 | |
85,697 | 2.19107 | 1.53024 | 1.14971 | 3.4169 | 69.16 | -0.2849 | -0.0082 | 0.2768 | 1,102.4964 | 0.122519 | -437.8523 | -437.843808 | -437.842864 | -437.885911 | 30.714 | CC1OC(C#N)C11CO1 | CC1OC(C#N)C12CO2 | false | CCC1CC(C)C12CC2 | C1OCC12CO2 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
28,354 | 3.21506 | 1.40501 | 0.98403 | 2.0823 | 79.57 | -0.194 | -0.0273 | 0.1667 | 1,156.1049 | 0.126257 | -434.150281 | -434.142091 | -434.141147 | -434.182699 | 31.268 | CC1=CN=C(N)C(=O)N1 | Cc1cnc(N)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
118,229 | 2.03972 | 1.02138 | 0.74898 | 0.9567 | 87.42 | -0.2394 | 0.0879 | 0.3272 | 1,661.5095 | 0.224692 | -426.620501 | -426.608512 | -426.607568 | -426.658685 | 42.226 | COCC(C)OC(C)C | COCC(C)OC(C)C | true | CCCC(C)CC(C)C | 132.203 | 37.559 | 1.4463 | 2 | 0 | |
57,095 | 2.53708 | 1.30273 | 1.11596 | 1.2334 | 76.03 | -0.2497 | 0.0476 | 0.2973 | 1,180.6484 | 0.15832 | -422.991023 | -422.981854 | -422.98091 | -423.025362 | 33.498 | CC(C#C)C1COCO1 | C#CC(C)C1COCO1 | false | CCC(C)C1CCCC1 | C1COCO1 | 126.155 | 33.689 | 0.6286 | 2 | 0 |
103,254 | 4.09292 | 1.03364 | 1.00257 | 3.7553 | 68.66 | -0.2758 | -0.0033 | 0.2726 | 1,208.8062 | 0.134256 | -458.95193 | -458.94322 | -458.942276 | -458.985397 | 32.14 | CC1(CO)C2OC(=O)C12 | CC1(CO)C2OC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1OC2CC12 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
77,609 | 2.10546 | 1.61964 | 1.28483 | 3.8573 | 78.29 | -0.2567 | 0.0164 | 0.273 | 1,079.3927 | 0.146852 | -401.940649 | -401.931726 | -401.930781 | -401.9739 | 33.409 | CC12CCC1(C#N)C2O | CC12CCC1(C#N)C2O | true | CCC12CCC1(C)C2C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
3,249 | 6.02706 | 2.29139 | 2.1072 | 1.5928 | 64.43 | -0.2255 | 0.08 | 0.3055 | 677.7337 | 0.137931 | -288.573089 | -288.567103 | -288.566159 | -288.602558 | 23.807 | C1C2N1CC21CC1 | C1C2N1CC21CC1 | true | C1C2CC3(CC3)C12 | C1C2N1CC21CC1 | 95.145 | 27.028 | 0.4644 | 1 | 0 |
106,302 | 3.20909 | 1.21565 | 1.12128 | 1.3992 | 85.41 | -0.2373 | 0.0862 | 0.3235 | 1,247.1381 | 0.205647 | -388.296652 | -388.287564 | -388.28662 | -388.329984 | 35.927 | CCC12CC(C)(CC1)O2 | CCC12CCC(C)(C1)O2 | false | CCC12CCC(C)(C1)C2 | C1CC2CC1O2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
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