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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
17,822 | 3.94815 | 1.60461 | 1.37922 | 1.6129 | 68.02 | -0.2479 | 0.075 | 0.3229 | 958.9999 | 0.153285 | -384.900161 | -384.892162 | -384.891217 | -384.93318 | 28.865 | CC1OC1C1CCO1 | CC1OC1C1CCO1 | true | CC1CC1C1CCC1 | C1CC(C2CO2)O1 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
35,940 | 2.52242 | 1.55372 | 1.3253 | 2.6105 | 65.96 | -0.2675 | -0.0083 | 0.2593 | 992.1592 | 0.114191 | -453.946042 | -453.938364 | -453.93742 | -453.978651 | 27.895 | N#CC1CN=COCO1 | N#CC1CN=COCO1 | true | CCC1CCCCCC1 | C1=NCCOCO1 | 126.115 | 29.797 | -0.08882 | 4 | 0 |
59,396 | 2.86461 | 0.95751 | 0.94066 | 4.372 | 80.71 | -0.2909 | 0.0079 | 0.2988 | 1,397.8539 | 0.167867 | -403.155412 | -403.145114 | -403.14417 | -403.190732 | 37.1 | CC(C)C1OC1(C)C#N | CC(C)C1OC1(C)C#N | true | CCC1(C)CC1C(C)C | C1CO1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
51,330 | 4.05931 | 1.15512 | 1.06115 | 3.7448 | 75.25 | -0.2328 | -0.0191 | 0.2137 | 1,152.1538 | 0.147771 | -401.872531 | -401.864897 | -401.863953 | -401.90573 | 29.036 | O=CCC1C2C3CN1C23 | O=CCC1C2C3CN1C32 | false | CCCC1C2CC3C1C23 | C1C2C3CN1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
67,599 | 2.66687 | 1.86111 | 1.76521 | 1.3492 | 76.48 | -0.2342 | 0.0834 | 0.3176 | 901.733 | 0.162596 | -385.889713 | -385.883115 | -385.882171 | -385.920102 | 28.644 | OC12C3CC4C(CC13)C24 | OC12C3CC4C(CC31)C42 | false | CC12C3CC4C(CC31)C42 | C1C2C3CC4C1C4C23 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
108,106 | 3.36146 | 1.38683 | 1.35626 | 1.1057 | 80.92 | -0.2331 | 0.0899 | 0.323 | 1,071.3781 | 0.185043 | -387.09215 | -387.084576 | -387.083631 | -387.124034 | 30.885 | COC12CC3CC1C2C3 | COC12CC3CC1C2C3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1C3C2 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
117,656 | 2.52818 | 0.9003 | 0.81027 | 1.4141 | 92.15 | -0.2579 | 0.0699 | 0.3278 | 1,641.5366 | 0.249132 | -390.704812 | -390.692816 | -390.691872 | -390.741473 | 45.015 | CCCC(C)(C)C(C)O | CCCC(C)(C)C(C)O | true | CCCC(C)(C)C(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
119 | 20.50649 | 2.07478 | 1.95249 | 0.078 | 53.93 | -0.2401 | 0.0631 | 0.3033 | 652.4812 | 0.112761 | -195.196751 | -195.18988 | -195.188936 | -195.228146 | 22.115 | CCC#CC | CC#CCC | false | CCCCC | 68.119 | 23.741 | 1.4197 | 0 | 0 | |
128,016 | 2.72108 | 1.60542 | 1.01882 | 0.7747 | 68.82 | -0.2803 | -0.0689 | 0.2113 | 1,081.5411 | 0.085915 | -485.957745 | -485.949385 | -485.94844 | -485.992333 | 28.594 | CN=C1ON=NOC1=N | CN=c1onnoc1=N | false | CCC1CCCCC1C | N=c1onnoc1=N | 128.091 | 23.9057 | -1.32743 | 6 | 1 |
13,073 | 3.78901 | 1.2384 | 1.0371 | 2.1914 | 70.14 | -0.2405 | 0.0301 | 0.2706 | 1,161.3163 | 0.128189 | -383.683571 | -383.67451 | -383.673566 | -383.719233 | 30.368 | CC#CC1OCC1O | CC#CC1OCC1O | true | CCCC1CCC1C | C1COC1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
47,243 | 2.34892 | 1.68934 | 1.10102 | 2.7773 | 83.46 | -0.2151 | -0.0267 | 0.1883 | 1,105.021 | 0.150502 | -401.992425 | -401.984603 | -401.983659 | -402.024895 | 30.291 | O=C1CCC=CC=CN1 | O=C1CCC=CC=CN1 | true | CC1CCCCCCC1 | O=C1CCC=CC=CN1 | 123.155 | 35.6567 | 0.9663 | 1 | 1 |
89,573 | 4.21772 | 1.07261 | 1.00174 | 1.5707 | 85.03 | -0.2347 | 0.0163 | 0.251 | 1,287.1291 | 0.18307 | -387.098071 | -387.089598 | -387.088654 | -387.131552 | 32.843 | CC1CC2(CCC=C2)O1 | CC1CC2(C=CCC2)O1 | false | CC1CC2(CCCC2)C1 | C1=CC2(CC1)CCO2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
132,211 | 1.89508 | 1.82523 | 0.93162 | 4.9643 | 70.82 | -0.2052 | -0.0063 | 0.1988 | 1,138.8353 | 0.101361 | -478.000132 | -477.992546 | -477.991602 | -478.032103 | 29.304 | OC1=CC(=N)C=C(F)N1 | N=c1cc(O)[nH]c(F)c1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cc1 | 128.106 | 28.2702 | 0.33887 | 2 | 3 |
110,196 | 2.96363 | 1.1286 | 0.90738 | 2.6302 | 67.83 | -0.2696 | -0.0467 | 0.2228 | 1,252.5419 | 0.12292 | -475.016112 | -475.00741 | -475.006466 | -475.050336 | 30.761 | OCC1C(OC1=N)C=O | N=C1OC(C=O)C1CO | false | CCC1CC(C)C1CC | N=C1CCO1 | 129.115 | 29.2395 | -0.83013 | 4 | 2 |
126,624 | 3.15414 | 1.0762 | 0.85785 | 2.6524 | 78.35 | -0.2133 | 0.0411 | 0.2545 | 1,381.1794 | 0.159947 | -419.232911 | -419.223682 | -419.222737 | -419.268361 | 33.299 | CCCN1N=CC=C1O | CCCn1nccc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 34.1828 | 0.9987 | 3 | 1 |
107,329 | 2.6291 | 1.53011 | 1.19242 | 2.4649 | 78.91 | -0.232 | 0.0026 | 0.2346 | 1,112.2081 | 0.171717 | -403.132115 | -403.123567 | -403.122623 | -403.165075 | 33.387 | CCC12NC1C=CC2O | CCC12NC1C=CC2O | true | CCC12CC1CCC2C | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
14,391 | 4.04368 | 1.86338 | 1.57991 | 1.665 | 74.79 | -0.2166 | 0.0645 | 0.2812 | 884.0899 | 0.165248 | -327.829445 | -327.821944 | -327.820999 | -327.860581 | 30.08 | CC1(C)C2C3CN3C12 | CC1(C)C2C3CN3C21 | false | CC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
108,580 | 2.43089 | 1.33557 | 1.1637 | 1.5667 | 85.21 | -0.2418 | 0.0811 | 0.3229 | 1,229.4306 | 0.206262 | -388.292771 | -388.283427 | -388.282482 | -388.326597 | 35.67 | CCC12COCC1C2C | CCC12COCC1C2C | true | CCC12CCCC1C2C | C1OCC2CC12 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
4,774 | 5.84834 | 1.21695 | 1.08105 | 1.4957 | 72.19 | -0.1873 | 0.0318 | 0.219 | 1,120.7969 | 0.142881 | -363.893707 | -363.88558 | -363.884636 | -363.926441 | 30.085 | CCC1=CC(N)=CO1 | CCc1cc(N)co1 | false | CCC1CCC(C)C1 | c1ccoc1 | 111.144 | 32.4984 | 1.4242 | 2 | 1 |
7,295 | 3.73738 | 1.30869 | 1.09499 | 3.3925 | 71.91 | -0.2432 | 0.0256 | 0.2688 | 1,110.3775 | 0.139334 | -363.855986 | -363.846488 | -363.845544 | -363.890959 | 32.932 | CN(CC#C)C(C)=O | C#CCN(C)C(C)=O | false | CCCC(C)C(C)C | 111.144 | 32.144 | 0.0979 | 1 | 0 | |
50,717 | 2.78631 | 1.30031 | 0.9986 | 3.9901 | 82.14 | -0.2383 | 0.0068 | 0.2451 | 1,224.3845 | 0.173338 | -403.184184 | -403.175805 | -403.174861 | -403.217869 | 31.694 | O=CN1CCCC=CC1 | O=CN1CC=CCCC1 | false | CCC1CCCCCC1 | C1=CCNCCC1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
133,777 | 3.11992 | 0.99539 | 0.91929 | 2.8914 | 61.92 | -0.2683 | 0.0603 | 0.3286 | 1,306.0487 | 0.132034 | -549.496316 | -549.487278 | -549.486333 | -549.531296 | 32.458 | CCC1NC1C(F)(F)F | CCC1NC1C(F)(F)F | true | CCC1CC1C(C)(C)C | C1CN1 | 139.12 | 27.0577 | 1.2991 | 1 | 1 |
99,919 | 2.15326 | 1.35129 | 1.12919 | 3.8205 | 71.58 | -0.2573 | 0.022 | 0.2794 | 1,169.6688 | 0.147646 | -435.232238 | -435.222636 | -435.221692 | -435.266767 | 34.981 | NCC(N)(C#N)C1CO1 | N#CC(N)(CN)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 127.147 | 31.3258 | -1.43502 | 4 | 2 |
112,187 | 2.60004 | 1.23451 | 1.02914 | 2.2191 | 72.75 | -0.2409 | -0.0312 | 0.2097 | 1,234.2432 | 0.155014 | -460.157151 | -460.146919 | -460.145975 | -460.192646 | 36.353 | COC1CC(=O)C1(C)O | COC1CC(=O)C1(C)O | true | CCC1CC(C)C1(C)C | O=C1CCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
128,847 | 5.77143 | 0.6798 | 0.6515 | 3.1756 | 74.85 | -0.2588 | -0.0097 | 0.2491 | 1,714.6611 | 0.147285 | -439.069548 | -439.060653 | -439.059709 | -439.104723 | 31.073 | COCCC1=NOC=C1 | COCCc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.143 | 32.083 | 0.8635 | 3 | 0 |
42,389 | 4.97235 | 0.74822 | 0.7259 | 2.4246 | 84.34 | -0.2395 | -0.0069 | 0.2326 | 1,653.7813 | 0.181699 | -387.087743 | -387.078387 | -387.077442 | -387.123307 | 34.396 | O=C(CC1CC1)C1CC1 | O=C(CC1CC1)C1CC1 | true | CC(CC1CC1)C1CC1 | O=C(CC1CC1)C1CC1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
53,667 | 4.60879 | 0.55398 | 0.52044 | 1.8201 | 89.02 | -0.2418 | 0.0626 | 0.3045 | 2,167.3488 | 0.179495 | -387.055925 | -387.04497 | -387.044026 | -387.09488 | 37.448 | CC#CCCC1OC1C | CC#CCCC1OC1C | true | CCCCCC1CC1C | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
78,043 | 2.75055 | 1.24274 | 1.10417 | 3.3034 | 84.19 | -0.2329 | -0.0077 | 0.2252 | 1,237.0394 | 0.180616 | -387.09452 | -387.085066 | -387.084121 | -387.128147 | 36.048 | CC1C2C(C1=O)C2(C)C | CC1C(=O)C2C1C2(C)C | false | CC1C(C)C2C1C2(C)C | O=C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
94,694 | 2.94897 | 1.41291 | 1.27577 | 1.5851 | 84.49 | -0.2329 | 0.0799 | 0.3128 | 1,140.5864 | 0.207071 | -388.302447 | -388.293884 | -388.29294 | -388.334859 | 34.761 | CC1CCC2(C)CC1O2 | CC1CCC2(C)CC1O2 | true | CC1CCC2(C)CC1C2 | C1CC2CC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
92,862 | 2.90803 | 1.53544 | 1.16202 | 1.8589 | 76.67 | -0.2416 | 0.0069 | 0.2485 | 1,077.2865 | 0.161415 | -423.02978 | -423.022116 | -423.021172 | -423.061924 | 30.19 | OC1CC=C2COCC12 | OC1CC=C2COCC21 | false | CC1CCC2CCCC12 | C1=C2COCC2CC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
54,027 | 2.11228 | 1.29019 | 0.93508 | 1.8778 | 77.04 | -0.2489 | -0.0499 | 0.199 | 1,310.3276 | 0.155871 | -423.041178 | -423.03125 | -423.030306 | -423.077162 | 34.818 | CC(=O)C(C=O)C1CC1 | CC(=O)C(C=O)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
53,116 | 2.03067 | 1.2342 | 0.87369 | 1.811 | 87.62 | -0.2422 | 0.0464 | 0.2886 | 1,421.7138 | 0.180672 | -387.063926 | -387.053597 | -387.052653 | -387.100153 | 37.292 | CC#CC1C(C)CC1O | CC#CC1C(C)CC1O | true | CCCC1C(C)CC1C | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
130,537 | 3.89331 | 1.34102 | 0.99745 | 1.4009 | 79.86 | -0.2237 | -0.1104 | 0.1133 | 1,065.5592 | 0.076953 | -431.659322 | -431.651941 | -431.650997 | -431.69146 | 26.736 | O1N=NC=C2N=CC=C12 | c1cc2onncc-2n1 | false | C1CCC2CCCC2C1 | c1cc2onncc-2n1 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
107,633 | 2.09585 | 1.5813 | 1.23194 | 1.2299 | 84.78 | -0.2362 | 0.0825 | 0.3187 | 1,178.3193 | 0.206047 | -388.288122 | -388.278855 | -388.277911 | -388.321821 | 35.833 | COC12CC1CCC2C | COC12CC1CCC2C | true | CCC12CC1CCC2C | C1CC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
76,790 | 1.94279 | 1.87786 | 1.20258 | 2.0282 | 77.88 | -0.2535 | 0.0633 | 0.3168 | 1,122.9586 | 0.18094 | -424.198428 | -424.18897 | -424.188026 | -424.232205 | 35.99 | CC1C(C)C2(CO2)C1O | CC1C(C)C2(CO2)C1O | true | CC1C(C)C2(CC2)C1C | C1CC2(C1)CO2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
30,631 | 4.54025 | 0.97017 | 0.80338 | 3.6699 | 68.9 | -0.244 | -0.0414 | 0.2026 | 1,329.7407 | 0.112046 | -457.793056 | -457.78474 | -457.783796 | -457.82696 | 29.454 | OCC(=O)C1=COC=C1 | O=C(CO)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 126.111 | 30.1243 | 0.4546 | 3 | 1 |
103,675 | 4.07845 | 0.87543 | 0.83731 | 2.7932 | 78.7 | -0.2484 | 0.05 | 0.2984 | 1,414.4413 | 0.156934 | -422.977315 | -422.967799 | -422.966855 | -423.011469 | 36.223 | OCC1(O)CC(C1)C#C | C#CC1CC(O)(CO)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
79,125 | 4.027 | 1.35253 | 1.15238 | 3.1356 | 68.94 | -0.2245 | -0.0178 | 0.2068 | 1,033.9745 | 0.125251 | -437.831006 | -437.824102 | -437.823158 | -437.862193 | 27.609 | OC1C2C3C1N2CC3=O | O=C1CN2C3C(O)C2C13 | false | CC1CC2C3C(C)C2C13 | O=C1CN2C3CC2C13 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
121,240 | 2.60745 | 0.97066 | 0.78327 | 1.3759 | 84.13 | -0.2361 | 0.0794 | 0.3155 | 1,583.6095 | 0.203574 | -425.395851 | -425.385392 | -425.384448 | -425.432181 | 37.286 | CCOC1CCC1OC | CCOC1CCC1OC | true | CCCC1CCC1CC | C1CCC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
124,541 | 2.40089 | 1.30209 | 1.04061 | 2.0611 | 84.95 | -0.2281 | 0.0291 | 0.2572 | 1,277.4862 | 0.182894 | -383.310556 | -383.300753 | -383.299809 | -383.346474 | 35.784 | CC(C)C1=NNC=C1C | Cc1c[nH]nc1C(C)C | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 124.187 | 37.4137 | 1.84152 | 1 | 1 |
128,230 | 2.19618 | 1.5985 | 0.93325 | 6.3389 | 76.04 | -0.212 | -0.0235 | 0.1885 | 1,187.005 | 0.114884 | -413.01401 | -413.005748 | -413.004804 | -413.047173 | 29.934 | CNC1=CNN=C1C#N | CNc1c[nH]nc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 122.131 | 32.8494 | 0.32308 | 3 | 2 |
25,410 | 2.88506 | 1.56974 | 1.01661 | 4.2492 | 68.01 | -0.2601 | -0.119 | 0.1411 | 1,047.9845 | 0.077178 | -472.664475 | -472.657272 | -472.656328 | -472.696813 | 25.66 | O=CC1=NC=COC1=O | O=Cc1nccoc1=O | false | CCC1CCCCC1C | O=c1cncco1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
50,769 | 2.94006 | 1.21518 | 0.95198 | 3.95 | 72.81 | -0.2502 | -0.0254 | 0.2248 | 1,248.6439 | 0.159175 | -460.165269 | -460.156603 | -460.155658 | -460.199227 | 31.693 | O=CC1OCCCCO1 | O=CC1OCCCCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
28,521 | 3.17431 | 1.40293 | 0.97403 | 1.5545 | 73.63 | -0.1863 | -0.0063 | 0.1799 | 1,128.5115 | 0.114808 | -454.024527 | -454.016818 | -454.015874 | -454.056288 | 30.517 | NC1=CC=C(O)N=C1O | Nc1ccc(O)nc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 126.115 | 31.979 | 0.075 | 4 | 3 |
79,524 | 3.22259 | 1.55654 | 1.29349 | 2.4157 | 66.51 | -0.2309 | 0.0504 | 0.2813 | 977.9036 | 0.13685 | -458.890243 | -458.882999 | -458.882055 | -458.921966 | 28.871 | OC1C2C3OC2C3C1O | OC1C(O)C2C3OC2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3OC2C13 | 128.127 | 27.6546 | -1.2648 | 3 | 2 |
103,588 | 2.92946 | 1.30603 | 1.16774 | 3.9864 | 70.68 | -0.2701 | -0.0494 | 0.2207 | 1,118.7042 | 0.134327 | -459.007936 | -458.999287 | -458.998343 | -459.041262 | 31.977 | COC1(C)OC(=O)C=C1 | COC1(C)C=CC(=O)O1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCO1 | 128.127 | 30.646 | 0.462 | 3 | 0 |
46,916 | 3.30426 | 1.3986 | 1.0859 | 4.6281 | 72.32 | -0.2389 | 0.018 | 0.2569 | 1,102.6159 | 0.150093 | -439.092301 | -439.084724 | -439.08378 | -439.12453 | 29.689 | O=C1CNC2CC2CO1 | O=C1CNC2CC2CO1 | true | CC1CCC2CC2CC1 | O=C1CNC2CC2CO1 | 127.143 | 30.8567 | -0.4787 | 3 | 1 |
67,401 | 2.70566 | 1.52955 | 1.28103 | 4.5896 | 81.85 | -0.2581 | 0.0232 | 0.2813 | 1,052.4656 | 0.148741 | -364.790526 | -364.78272 | -364.781776 | -364.822644 | 30.377 | CC12C3CC1CC23C#N | CC12C3CC1C2(C#N)C3 | false | CCC12CC3CC1C32C | C1C2CC3C1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
69,447 | 2.83211 | 1.25734 | 1.19364 | 5.1838 | 75.25 | -0.2695 | 0.035 | 0.3045 | 1,118.6392 | 0.148844 | -401.962717 | -401.954639 | -401.953695 | -401.995235 | 31.503 | OC12CC1C(CC2)C#N | N#CC1CCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
15,184 | 8.30187 | 0.66821 | 0.65381 | 0.9898 | 80.16 | -0.2417 | 0.0913 | 0.333 | 1,805.219 | 0.198654 | -350.187981 | -350.178249 | -350.177305 | -350.223666 | 34.496 | CCCCOC1CC1 | CCCCOC1CC1 | true | CCCCCC1CC1 | C1CC1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
130,696 | 3.29546 | 1.81034 | 1.17709 | 5.6068 | 69.19 | -0.255 | -0.0186 | 0.2364 | 956.8107 | 0.104757 | -432.927753 | -432.920924 | -432.91998 | -432.959892 | 25.206 | O=C1NCC2=CC=NN12 | O=C1NCc2ccnn21 | false | CC1CCC2CCCC12 | O=C1NCc2ccnn21 | 123.115 | 29.8607 | -0.0456 | 3 | 1 |
53,766 | 5.21285 | 0.54304 | 0.51945 | 2.601 | 74.68 | -0.2573 | -0.028 | 0.2292 | 2,019.2748 | 0.111171 | -453.967412 | -453.957317 | -453.956373 | -454.005369 | 33.352 | NC(=O)C#CCNC=O | NC(=O)C#CCNC=O | true | CCCCCCC(C)C | 126.115 | 31.0371 | -1.7789 | 2 | 2 | |
46,791 | 2.78165 | 1.62453 | 1.27344 | 4.4256 | 74.63 | -0.2581 | 0.0085 | 0.2666 | 1,031.2807 | 0.16177 | -423.054308 | -423.046969 | -423.046025 | -423.086128 | 29.444 | O=C1CCC2CC(C2)O1 | O=C1CCC2CC(C2)O1 | true | CC1CCC2CC(C1)C2 | O=C1CCC2CC(C2)O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
124,744 | 2.48847 | 1.40071 | 0.95031 | 3.4229 | 77.54 | -0.2268 | 0.0237 | 0.2505 | 1,240.0188 | 0.159572 | -419.233421 | -419.224005 | -419.22306 | -419.268977 | 34.278 | CC(O)C1=C(C)NN=C1 | Cc1[nH]ncc1C(C)O | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.159 | 33.9585 | 0.77142 | 2 | 2 |
8,459 | 3.94353 | 1.77184 | 1.58523 | 0.6886 | 70.47 | -0.2257 | 0.0683 | 0.294 | 887.0205 | 0.167128 | -365.030785 | -365.0236 | -365.022656 | -365.061545 | 29.412 | CC1CC2(O)CN1C2 | CC1CC2(O)CN1C2 | true | CC1CC2(C)CC1C2 | C1CN2CC1C2 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
129,586 | 3.7558 | 1.29752 | 1.04922 | 2.0281 | 66.97 | -0.2661 | -0.0716 | 0.1945 | 1,096.8548 | 0.112747 | -450.05151 | -450.043808 | -450.042864 | -450.084897 | 28.592 | NC1(CC1)C1=NON=N1 | NC1(c2nnon2)CC1 | false | CC1(C2CCCC2)CC1 | C1CC1c1nnon1 | 126.119 | 27.1924 | -0.5876 | 5 | 1 |
77,304 | 3.40672 | 0.96319 | 0.81643 | 1.7227 | 67.6 | -0.2571 | -0.0317 | 0.2254 | 1,354.4838 | 0.121957 | -475.018984 | -475.009793 | -475.008849 | -475.054396 | 31.641 | OC1C(CC=O)OC1=N | N=C1OC(CC=O)C1O | false | CCCC1CC(C)C1C | N=C1CCO1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
121,396 | 4.08948 | 0.81766 | 0.71847 | 0.2443 | 83.08 | -0.2322 | 0.0921 | 0.3243 | 1,652.3501 | 0.206439 | -425.433217 | -425.423785 | -425.422841 | -425.467913 | 35.287 | CCCC1COCCO1 | CCCC1COCCO1 | true | CCCC1CCCCC1 | C1COCCO1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
128,062 | 4.56985 | 1.06498 | 0.8686 | 2.1754 | 69.48 | -0.2292 | -0.0503 | 0.1788 | 1,268.5854 | 0.113756 | -450.130554 | -450.122095 | -450.121151 | -450.164637 | 29.18 | CNC(=N)C1=NOC=N1 | CNC(=N)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.119 | 30.1864 | -0.38563 | 4 | 2 |
17,106 | 4.93291 | 1.42808 | 1.34315 | 1.5242 | 73.39 | -0.2109 | 0.0265 | 0.2374 | 975.4394 | 0.155054 | -347.763645 | -347.756437 | -347.755493 | -347.795266 | 27.93 | OCC1=CC2CC1C2 | OCC1=CC2CC1C2 | true | CCC1CC2CC1C2 | C1=CC2CC1C2 | 110.156 | 31.3828 | 0.9449 | 1 | 1 |
26,988 | 3.43656 | 1.30793 | 0.96854 | 3.0623 | 71.38 | -0.1941 | 0.0231 | 0.2172 | 1,137.7474 | 0.113611 | -416.858335 | -416.85017 | -416.849226 | -416.891639 | 30.353 | OC1=C(CC#N)C=CN1 | N#CCc1cc[nH]c1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 122.127 | 31.7745 | 0.78638 | 2 | 2 |
123,555 | 3.97069 | 1.54792 | 1.21985 | 3.5765 | 73.66 | -0.2324 | -0.0075 | 0.225 | 985.9469 | 0.127659 | -400.732375 | -400.726116 | -400.725172 | -400.762907 | 25.586 | C1C2CC3=C(C=NO3)C12 | c1noc2c1C1CC1C2 | false | C1CC2CC3CC3C2C1 | c1noc2c1C1CC1C2 | 121.139 | 31.055 | 1.3342 | 2 | 0 |
20,073 | 4.45108 | 1.58274 | 1.45337 | 2.5848 | 63.42 | -0.2458 | 0.0709 | 0.3167 | 903.9672 | 0.144277 | -400.961812 | -400.954616 | -400.953672 | -400.993965 | 26.289 | C1NC1C1COCO1 | C1OCC(C2CN2)O1 | false | C1CCC(C2CC2)C1 | C1OCC(C2CN2)O1 | 115.132 | 27.4827 | -0.6689 | 3 | 1 |
52,708 | 3.33154 | 0.64889 | 0.61367 | 3.1355 | 84.9 | -0.2442 | 0.0404 | 0.2846 | 1,932.0193 | 0.178515 | -424.201626 | -424.190009 | -424.189065 | -424.240108 | 40.395 | CC#CC(O)CC(C)O | CC#CC(O)CC(C)O | true | CCCC(C)CC(C)C | 128.171 | 35.7546 | 0.1415 | 2 | 2 | |
118,998 | 3.20409 | 0.86966 | 0.85932 | 1.4798 | 88.28 | -0.2445 | 0.0766 | 0.3211 | 1,553.1567 | 0.229054 | -389.507031 | -389.496757 | -389.495813 | -389.543142 | 38.171 | CCCC1(C)CCOC1 | CCCC1(C)CCOC1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
125,024 | 3.22802 | 1.34626 | 0.95691 | 3.1762 | 72.54 | -0.219 | -0.0677 | 0.1513 | 1,160.6767 | 0.112129 | -453.955363 | -453.946841 | -453.945897 | -453.988694 | 30.6 | CC1=C(N)C(C=O)=NO1 | Cc1onc(C=O)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 126.115 | 31.0399 | 0.37772 | 4 | 1 |
38,264 | 3.07037 | 1.78552 | 1.43436 | 0.3052 | 74.81 | -0.2351 | 0.098 | 0.3331 | 954.2039 | 0.162184 | -422.964083 | -422.95749 | -422.956546 | -422.994658 | 28.095 | C1C2CC11OCCOC21 | C1COC23CC(C2)C3O1 | false | C1CCC23CC(C2)C3C1 | C1COC23CC(C2)C3O1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
66,926 | 2.26054 | 1.97741 | 1.54832 | 1.986 | 66.54 | -0.2245 | 0.0576 | 0.2821 | 927.9765 | 0.133759 | -458.883481 | -458.875383 | -458.874439 | -458.915355 | 32.229 | CC1(O)C2OC3C2C13O | CC1(O)C2OC3C2C31O | false | CC1(C)C2CC3C2C31C | C1C2OC3C1C23 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
5,744 | 4.67824 | 1.82861 | 1.41306 | 2.2364 | 75.73 | -0.1943 | 0.0549 | 0.2493 | 895.5697 | 0.144192 | -326.735993 | -326.729042 | -326.728098 | -326.767288 | 26.81 | CC1CC2=CC=CN12 | CC1Cc2cccn21 | false | CC1CC2CCCC12 | c1cc2n(c1)CC2 | 107.156 | 32.847 | 1.6052 | 1 | 0 |
89,754 | 2.45585 | 1.53684 | 1.13776 | 1.2483 | 79.49 | -0.2391 | 0.0699 | 0.309 | 1,134.3003 | 0.170969 | -403.091166 | -403.082611 | -403.081667 | -403.12417 | 33.589 | OC1CC2(CC2)C11CN1 | OC1CC2(CC2)C12CN2 | false | CC1CC2(CC2)C12CC2 | C1CC12CCC21CN1 | 125.171 | 33.0245 | -0.1268 | 2 | 2 |
15,984 | 3.28768 | 1.49418 | 1.17636 | 0.1384 | 82.42 | -0.2597 | 0.09 | 0.3496 | 1,125.819 | 0.200251 | -313.052685 | -313.044058 | -313.043113 | -313.085816 | 33.003 | CCC1CCC11CC1 | CCC1CCC12CC2 | false | CCC1CCC12CC2 | C1CC2(C1)CC2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
89,620 | 3.70133 | 1.19072 | 0.99687 | 2.9274 | 73.34 | -0.2392 | 0.0192 | 0.2583 | 1,205.5963 | 0.146674 | -439.088119 | -439.079234 | -439.078289 | -439.121617 | 33.38 | CC1OC2(CC12)C(N)=O | CC1OC2(C(N)=O)CC12 | false | CC1CC2(C(C)C)CC12 | C1OC2CC12 | 127.143 | 30.5794 | -0.3509 | 2 | 1 |
35,078 | 4.07222 | 1.36849 | 1.29327 | 6.6629 | 71.61 | -0.2534 | -0.0818 | 0.1716 | 965.6798 | 0.10129 | -395.589652 | -395.583036 | -395.582092 | -395.620744 | 26.101 | N#CC1N=C2NC3C1C23 | N#CC1N=C2NC3C2C13 | false | CCC1CC2CC3C1C23 | C1N=C2NC3C1C23 | 119.127 | 30.7397 | -0.49152 | 3 | 1 |
79,140 | 2.36234 | 1.91703 | 1.45234 | 1.4432 | 80.79 | -0.222 | 0.0844 | 0.3064 | 1,012.0203 | 0.18389 | -387.064923 | -387.057123 | -387.056179 | -387.096623 | 32.004 | CC1C2C3OC(C)C1C23 | CC1OC2C3C(C)C1C23 | false | CC1CC2C3C(C)C1C23 | C1OC2C3CC1C32 | 124.183 | 33.969 | 1.2856 | 1 | 0 |
123,912 | 3.5748 | 1.59875 | 1.15317 | 6.2156 | 74.3 | -0.2044 | 0.0215 | 0.2259 | 1,025.2982 | 0.140571 | -414.19524 | -414.188131 | -414.187186 | -414.226905 | 27.539 | C1CNC2=CN=NN2C1 | c1nnn2c1NCCC2 | false | C1CCC2CCCC2C1 | c1nnn2c1NCCC2 | 124.147 | 33.1287 | 0.0937 | 4 | 1 |
129,483 | 4.62034 | 1.06001 | 0.93116 | 3.4262 | 64.01 | -0.2645 | -0.0419 | 0.2226 | 1,185.6511 | 0.102818 | -466.199914 | -466.192164 | -466.19122 | -466.233558 | 27.433 | NC(=O)CN1N=CN=N1 | NC(=O)Cn1ncnn1 | false | CC(C)CC1CCCC1 | c1nn[nH]n1 | 127.107 | 27.0114 | -1.8416 | 5 | 1 |
78,452 | 2.86612 | 1.59854 | 1.30035 | 1.5379 | 78.25 | -0.2142 | 0.0698 | 0.284 | 1,043.0805 | 0.172651 | -403.071664 | -403.063896 | -403.062952 | -403.103468 | 31.635 | CC1C2C3CC(C3O)N12 | CC1C2C3CC(C3O)N12 | true | CC1C2CC1C1C(C)C21 | C1C2CC1N1CC21 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
81,146 | 2.51286 | 1.62944 | 1.21767 | 3.0509 | 79.66 | -0.2476 | 0.0197 | 0.2673 | 1,070.7012 | 0.16171 | -382.057491 | -382.049609 | -382.048665 | -382.089651 | 30.985 | CC1N2CC1(CC2)C#N | CC1N2CCC1(C#N)C2 | false | CCC12CCC(C1)C2C | C1CN2CC1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
47,981 | 6.37284 | 0.63229 | 0.5829 | 4.5443 | 96.55 | -0.243 | -0.0736 | 0.1694 | 1,839.4222 | 0.135789 | -384.692564 | -384.683748 | -384.682804 | -384.72751 | 30.788 | O=CC#CC1=CCCC1 | O=CC#CC1=CCCC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 120.151 | 35.774 | 1.299 | 1 | 0 |
115,600 | 3.16809 | 0.98073 | 0.90396 | 2.3981 | 82.08 | -0.2428 | 0.0565 | 0.2993 | 1,452.2639 | 0.20331 | -425.41736 | -425.406731 | -425.405787 | -425.45313 | 38.837 | CCC1OCC1(O)CC | CCC1OCC1(O)CC | true | CCC1CCC1(C)CC | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
122,315 | 4.65745 | 0.7005 | 0.67251 | 2.5443 | 79.78 | -0.2295 | 0.0777 | 0.3072 | 1,721.5995 | 0.181458 | -424.17762 | -424.168129 | -424.167185 | -424.212885 | 34.725 | OCCCC12CC1CO2 | OCCCC12CC1CO2 | true | CCCCC12CCC1C2 | C1OC2CC12 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
24,600 | 4.9866 | 1.02295 | 0.9688 | 0.6745 | 70.78 | -0.2435 | -0.0066 | 0.2369 | 1,207.6071 | 0.126413 | -437.889368 | -437.882026 | -437.881082 | -437.922347 | 26.502 | C1OCC1C1=CN=CO1 | c1ncc(C2COC2)o1 | false | C1CCC(C2CCC2)C1 | c1ncc(C2COC2)o1 | 125.127 | 30.063 | 0.7884 | 3 | 0 |
127,163 | 4.29421 | 1.10173 | 0.88169 | 2.3474 | 72.66 | -0.2251 | -0.0456 | 0.1795 | 1,231.6518 | 0.112862 | -450.096739 | -450.088581 | -450.087637 | -450.130233 | 28.98 | CN(C=N)C1=CON=N1 | CN(C=N)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 126.119 | 31.4847 | 0.11287 | 4 | 1 |
35,227 | 3.12364 | 1.15606 | 0.98332 | 0.9525 | 89.49 | -0.2368 | 0.048 | 0.2848 | 1,282.1491 | 0.183028 | -349.929621 | -349.920893 | -349.919949 | -349.963624 | 34.167 | C#CC1CC11CCCC1 | C#CC1CC12CCCC2 | false | CCC1CC12CCCC2 | C1CCC2(C1)CC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
105,486 | 1.83528 | 1.63049 | 1.23542 | 2.0956 | 78.08 | -0.2317 | -0.0158 | 0.2159 | 1,172.8698 | 0.17972 | -424.236738 | -424.226552 | -424.225608 | -424.272845 | 36.386 | CCC1(CCO1)C(C)=O | CCC1(C(C)=O)CCO1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
51,109 | 4.38724 | 1.05516 | 0.98818 | 2.6503 | 74.44 | -0.2229 | 0.0198 | 0.2427 | 1,217.9912 | 0.135552 | -417.904307 | -417.896514 | -417.895569 | -417.937143 | 29.966 | N=COC12CC1C1NC21 | N=COC12CC1C1NC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
35,175 | 3.67572 | 1.26743 | 1.12204 | 3.441 | 78.25 | -0.2533 | 0.026 | 0.2793 | 1,099.4731 | 0.137233 | -380.78377 | -380.776435 | -380.77549 | -380.815696 | 28.71 | N#CC1CC11C2CN1C2 | N#CC1CC12C1CN2C1 | false | CCC1CC12C1CC2C1 | C1C2CN1C21CC1 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
29,348 | 2.04489 | 1.8724 | 0.97979 | 2.7357 | 78.71 | -0.1783 | 0.0217 | 0.2 | 1,129.0693 | 0.112321 | -416.808297 | -416.799355 | -416.798411 | -416.841372 | 33.778 | NC1=C(C#C)C(O)=CN1 | C#Cc1c(O)c[nH]c1N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 122.127 | 34.8049 | 0.2838 | 2 | 3 |
113,824 | 4.09072 | 0.80481 | 0.7296 | 3.0419 | 80.43 | -0.2494 | 0.0752 | 0.3246 | 1,616.6259 | 0.180695 | -424.187998 | -424.178195 | -424.17725 | -424.223563 | 36.02 | CCC1OC1C1CC1O | CCC1OC1C1CC1O | true | CCC1CC1C1CC1C | C1CC1C1CO1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
25,902 | 2.75568 | 1.55059 | 0.99432 | 4.8309 | 75.82 | -0.1849 | -0.0002 | 0.1848 | 1,122.7075 | 0.126723 | -434.118195 | -434.110244 | -434.1093 | -434.150484 | 31.378 | NC(=[NH2+])C1=CNC=C1[O-] | NC(=[NH2+])c1c[nH]cc1[O-] | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 125.131 | 30.4605 | -2.4473 | 1 | 3 |
84,719 | 2.6492 | 1.41857 | 1.16077 | 1.7969 | 87.83 | -0.2207 | -0.0371 | 0.1835 | 1,144.2981 | 0.160132 | -385.909132 | -385.900571 | -385.899626 | -385.942128 | 33 | CC1=CC=CC(O)C=C1 | CC1=CC=CC(O)C=C1 | true | CC1CCCC(C)CC1 | C1=CC=CCC=C1 | 122.167 | 38.0438 | 1.4196 | 1 | 1 |
8,038 | 3.40336 | 2.03175 | 1.57971 | 1.3422 | 67.59 | -0.2414 | 0.0627 | 0.3042 | 876.5899 | 0.152706 | -384.909667 | -384.901893 | -384.900949 | -384.941409 | 29.449 | CC1OC2(C)COC12 | CC1OC2(C)COC12 | true | CC1CC2(C)CCC12 | C1OC2COC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
13,518 | 3.00941 | 1.83101 | 1.54953 | 5.4656 | 64.35 | -0.2553 | 0.0175 | 0.2728 | 892.0431 | 0.143549 | -401.016892 | -401.009349 | -401.008405 | -401.048682 | 28.369 | CC1[NH2+]CC1C([O-])=O | CC1[NH2+]CC1C(=O)[O-] | false | CC(C)C1CCC1C | C1C[NH2+]C1 | 115.132 | 24.7514 | -2.682 | 2 | 1 |
70,577 | 2.51495 | 1.7106 | 1.36722 | 1.9803 | 81.59 | -0.2178 | 0.0716 | 0.2894 | 1,048.317 | 0.185178 | -383.229532 | -383.221727 | -383.220783 | -383.261219 | 32.128 | CC12NC1CCN1CC21 | CC12NC1CCN1CC12 | false | CC12CC1CCC1CC12 | C1CN2CC2C2NC12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
105,536 | 2.32052 | 1.49196 | 1.11232 | 1.6106 | 78.11 | -0.2494 | 0.0765 | 0.3259 | 1,183.1797 | 0.180978 | -424.177151 | -424.1678 | -424.166856 | -424.211876 | 34.555 | COC1(CCC1)C1CO1 | COC1(C2CO2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CO2)C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
37,665 | 3.78566 | 2.1011 | 2.07427 | 1.4498 | 67.5 | -0.2345 | 0.0729 | 0.3074 | 741.0188 | 0.128887 | -400.681418 | -400.676514 | -400.67557 | -400.710402 | 22.352 | O1C2C3C4C5C2C(C13)N45 | O1C2C3C1C1C2C2C3N12 | false | C1C2C3C1C1C2C2C3C12 | O1C2C3C1C1C2C2C3N12 | 121.139 | 28.844 | -0.5516 | 2 | 0 |
32,863 | 6.35219 | 0.83901 | 0.74868 | 2.1982 | 72.59 | -0.1894 | 0.0393 | 0.2288 | 1,505.0439 | 0.135997 | -455.172718 | -455.163752 | -455.162808 | -455.206988 | 32.385 | CCOC1=NC(N)=CO1 | CCOc1nc(N)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 32.0844 | 0.6555 | 4 | 1 |
64,670 | 3.04571 | 1.03683 | 0.92499 | 2.6434 | 81.33 | -0.2425 | -0.0216 | 0.2209 | 1,316.186 | 0.155676 | -385.8714 | -385.861945 | -385.861001 | -385.906051 | 35.674 | CC1(CC#C)CC(=O)C1 | C#CCC1(C)CC(=O)C1 | false | CCCC1(C)CC(C)C1 | O=C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
98,917 | 7.40474 | 0.52824 | 0.49816 | 4.7263 | 81.38 | -0.2619 | -0.0608 | 0.2012 | 2,128.3461 | 0.131359 | -421.82614 | -421.81548 | -421.814536 | -421.86513 | 34.699 | CCC(=O)CC#CC=O | CCC(=O)CC#CC=O | true | CCCCCC(C)CC | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
22,679 | 3.05695 | 1.00721 | 0.80402 | 1.3845 | 76.5 | -0.2414 | -0.0362 | 0.2051 | 1,382.4488 | 0.121098 | -437.78034 | -437.771023 | -437.770079 | -437.815556 | 33.233 | ON=C(CC1CO1)C#C | C#CC(CC1CO1)=NO | false | CCC(CC)CC1CC1 | C1CO1 | 125.127 | 32.4115 | 0.2387 | 3 | 1 |
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