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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
95,209 | 2.4757 | 1.63082 | 1.17009 | 2.4354 | 77.09 | -0.2564 | 0.0734 | 0.3298 | 1,115.4761 | 0.183987 | -424.22913 | -424.220757 | -424.219813 | -424.261751 | 33.323 | CC1CCC2OC2C1O | CC1CCC2OC2C1O | true | CC1CCC2CC2C1C | C1CCC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
75,388 | 2.91892 | 1.28472 | 0.99157 | 1.9412 | 82.74 | -0.2259 | 0.0051 | 0.2311 | 1,262.4532 | 0.170571 | -403.163709 | -403.154517 | -403.153573 | -403.197653 | 34.122 | CC1=CCN=C(C)OC1 | CC1=CCN=C(C)OC1 | true | CC1CCCC(C)CC1 | C1=CCOC=NC1 | 125.171 | 37.685 | 1.3813 | 2 | 0 |
58,461 | 2.72196 | 0.98081 | 0.97623 | 1.469 | 88.71 | -0.2524 | 0.0695 | 0.3219 | 1,445.4853 | 0.226888 | -389.492508 | -389.481776 | -389.480831 | -389.527729 | 41.077 | CC(O)C1(C)CC(C)C1 | CC1CC(C)(C(C)O)C1 | false | CC1CC(C)(C(C)C)C1 | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
92,268 | 2.22568 | 1.56698 | 1.40992 | 0.1254 | 90.34 | -0.2338 | 0.0263 | 0.2602 | 1,122.3117 | 0.206533 | -351.17076 | -351.161989 | -351.161045 | -351.203616 | 35.07 | CC1CC2CC=CC12C | CC1CC2CC=CC12C | true | CC1CC2CCCC12C | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
78,434 | 3.24817 | 1.34198 | 1.30931 | 1.6025 | 78.89 | -0.2307 | 0.0235 | 0.2542 | 1,060.0404 | 0.160775 | -385.856003 | -385.848536 | -385.847592 | -385.887654 | 30.251 | OC1C2C1C1C=CCC21 | OC1C2C3C=CCC3C12 | false | CC1C2C3CCCC3C12 | C1=CC2C(C1)C1CC21 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
51,952 | 5.56115 | 0.6674 | 0.65418 | 3.7484 | 76.45 | -0.2503 | -0.0312 | 0.2191 | 1,714.7269 | 0.146085 | -439.113883 | -439.104364 | -439.10342 | -439.149998 | 33.223 | O=CCNC(=O)C1CC1 | O=CCNC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
58,629 | 2.0954 | 1.35144 | 1.1233 | 0.1217 | 91.76 | -0.2507 | 0.0868 | 0.3375 | 1,295.2814 | 0.228312 | -352.336389 | -352.326362 | -352.325418 | -352.370915 | 39.149 | CC(C)C1(CC1)C1CC1 | CC(C)C1(C2CC2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
116,578 | 4.86071 | 0.88699 | 0.82701 | 3.465 | 80.56 | -0.2273 | 0.0137 | 0.2411 | 1,455.8123 | 0.159365 | -419.1655 | -419.15684 | -419.155895 | -419.199742 | 31.823 | CCN=C1NC2COC12 | CCN=C1NC2COC12 | true | CCCC1CC2CCC12 | N=C1NC2COC12 | 126.159 | 34.6397 | -0.2246 | 2 | 1 |
121,657 | 6.12354 | 0.60747 | 0.5823 | 1.7901 | 78.14 | -0.2567 | -0.0255 | 0.2312 | 1,928.9569 | 0.169246 | -440.265168 | -440.255058 | -440.254114 | -440.301771 | 34.733 | COCCC(=O)C1CN1 | COCCC(=O)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
30,695 | 3.76716 | 1.04756 | 0.86854 | 2.4101 | 78.21 | -0.216 | 0.0366 | 0.2526 | 1,351.5749 | 0.159704 | -419.238056 | -419.228914 | -419.22797 | -419.272686 | 33.083 | COC(C)C1=CNC=N1 | COC(C)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 126.159 | 34.0117 | 1.1171 | 2 | 1 |
10,324 | 2.21246 | 1.8013 | 1.20581 | 2.1347 | 66.49 | -0.2314 | -0.0452 | 0.1861 | 1,048.6978 | 0.138813 | -401.014914 | -401.005536 | -401.004592 | -401.049698 | 32.073 | CNC(C=O)C(C)=O | CNC(C=O)C(C)=O | true | CCC(CC)C(C)C | 115.132 | 29.5927 | -0.6377 | 3 | 1 | |
97,220 | 2.5513 | 1.3869 | 0.9166 | 1.6981 | 79.85 | -0.2237 | 0.0086 | 0.2323 | 1,263.3951 | 0.148961 | -435.290353 | -435.281301 | -435.280357 | -435.325009 | 31.508 | CN=C1OCCN1C=N | CN=C1OCCN1C=N | true | CCC1CCCC1CC | N=C1NCCO1 | 127.147 | 34.8007 | -0.08853 | 3 | 1 |
86,537 | 3.03641 | 0.9621 | 0.91232 | 0.0322 | 95.7 | -0.2774 | 0.0736 | 0.351 | 1,512.8143 | 0.25048 | -353.562674 | -353.551878 | -353.550933 | -353.597669 | 42.111 | CC1CC(C1)C(C)(C)C | CC1CC(C(C)(C)C)C1 | false | CC1CC(C(C)(C)C)C1 | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
108,051 | 3.68047 | 1.34257 | 1.21013 | 0.6545 | 77.61 | -0.2213 | 0.0595 | 0.2808 | 1,088.8628 | 0.172542 | -403.089971 | -403.082151 | -403.081207 | -403.122296 | 30.947 | OCC12CC3CC(C1)N23 | OCC12CC3CC(C1)N32 | false | CCC12CC3CC(C1)C32 | C1C2CC3CC1N23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
60,115 | 3.71451 | 0.91798 | 0.81607 | 1.2016 | 84.11 | -0.2382 | 0.0283 | 0.2665 | 1,511.8279 | 0.194328 | -404.382006 | -404.372164 | -404.371219 | -404.418106 | 35.319 | CC(C)CC1=NCCO1 | CC(C)CC1=NCCO1 | true | CC(C)CC1CCCC1 | C1=NCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
102,250 | 1.83069 | 1.28897 | 0.88586 | 1.906 | 78.66 | -0.2693 | 0.0129 | 0.2821 | 1,395.9234 | 0.154965 | -423.03564 | -423.024906 | -423.023962 | -423.073027 | 37.183 | CCC(OC(C)=O)C#C | C#CC(CC)OC(C)=O | false | CCC(CC)CC(C)C | 126.155 | 34.678 | 0.9613 | 2 | 0 | |
129,071 | 3.09706 | 1.48368 | 1.00312 | 3.7506 | 84.33 | -0.2075 | -0.0479 | 0.1596 | 1,095.124 | 0.102576 | -395.702435 | -395.694862 | -395.693918 | -395.734526 | 28.925 | N=C1C=NNC=C1C#C | C#Cc1c[nH]ncc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
54,203 | 2.72981 | 1.53186 | 1.27287 | 4.544 | 64.61 | -0.2375 | 0.0181 | 0.2556 | 1,012.0895 | 0.122781 | -475.003687 | -474.995298 | -474.994354 | -475.036705 | 32.015 | NC(=O)C1(O)CC2OC12 | NC(=O)C1(O)CC2OC21 | false | CC(C)C1(C)CC2CC21 | C1CC2OC12 | 129.115 | 27.4222 | -1.6261 | 3 | 2 |
101,129 | 2.93469 | 1.11665 | 1.00722 | 2.7945 | 78.97 | -0.2277 | 0.074 | 0.3017 | 1,300.4045 | 0.180484 | -424.168718 | -424.159167 | -424.158223 | -424.203582 | 35.047 | COC(C)C12CC1OC2 | COC(C)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
39,307 | 2.71156 | 2.12963 | 1.82534 | 2.503 | 65.27 | -0.2408 | 0.073 | 0.3138 | 826.685 | 0.139691 | -458.942651 | -458.936613 | -458.935668 | -458.97292 | 25.146 | C1OC2OCC3OC2C13 | C1OC2OCC3C1OC23 | false | C1CC2CCC3C1CC23 | C1OC2OCC3C1OC23 | 128.127 | 27.843 | -0.2435 | 3 | 0 |
29,108 | 3.10496 | 1.46463 | 0.998 | 7.2195 | 64.82 | -0.222 | -0.0544 | 0.1675 | 1,080.7766 | 0.090065 | -489.937352 | -489.929675 | -489.928731 | -489.969667 | 28.656 | NC1=COC(=O)C(=O)N1 | Nc1coc(=O)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1[nH]ccoc1=O | 128.087 | 30.0111 | -1.0897 | 4 | 2 |
54,123 | 3.33475 | 1.29288 | 1.09424 | 5.3861 | 71.68 | -0.2448 | 0.0229 | 0.2677 | 1,128.009 | 0.148796 | -439.091395 | -439.083288 | -439.082344 | -439.124049 | 31.521 | [NH3+]C1(C2CCC12)C([O-])=O | [NH3+]C1(C(=O)[O-])C2CCC21 | false | CC(C)C1(C)C2CCC21 | C1CC2CC12 | 127.143 | 26.8401 | -2.2432 | 2 | 1 |
10,674 | 2.97898 | 2.05103 | 1.38841 | 5.6108 | 55.47 | -0.2762 | -0.0242 | 0.252 | 846.1578 | 0.083033 | -414.672028 | -414.664494 | -414.66355 | -414.704038 | 26.911 | NC(=O)C1(CO1)C#N | N#CC1(C(N)=O)CO1 | false | CCC1(C(C)C)CC1 | C1CO1 | 112.088 | 23.4904 | -1.23572 | 3 | 1 |
62,242 | 5.24919 | 0.53749 | 0.5038 | 3.2324 | 79.76 | -0.2495 | -0.0212 | 0.2283 | 2,081.2606 | 0.155062 | -422.996801 | -422.986106 | -422.985162 | -423.034031 | 37.04 | OC(CCCC=O)C#C | C#CC(O)CCCC=O | false | CCCCCC(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
2,561 | 3.72779 | 2.57228 | 1.72752 | 4.7105 | 56.13 | -0.3096 | -0.0172 | 0.2924 | 693.5702 | 0.078815 | -302.306944 | -302.300539 | -302.299595 | -302.337244 | 22.667 | N#CC1(CC1)C#N | N#CC1(C#N)CC1 | false | CCC1(CC)CC1 | C1CC1 | 92.101 | 22.893 | 0.81376 | 2 | 0 |
68,029 | 2.62684 | 1.75882 | 1.33126 | 2.6854 | 73.85 | -0.2528 | 0.0705 | 0.3233 | 1,008.8177 | 0.15901 | -422.982582 | -422.974877 | -422.973933 | -423.014017 | 31.96 | CC12CC(O)(C1)C1OC21 | CC12CC(O)(C1)C1OC12 | false | CC12CC(C)(C1)C1CC12 | C1C2CC1C1OC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
32,742 | 3.0752 | 1.06401 | 0.82723 | 1.1551 | 80.32 | -0.186 | 0.0301 | 0.2161 | 1,415.3775 | 0.160107 | -419.224377 | -419.215168 | -419.214224 | -419.258974 | 34.108 | CCNC1=C(N)C=CO1 | CCNc1occc1N | false | CCCC1CCCC1C | c1ccoc1 | 126.159 | 37.2841 | 1.2936 | 3 | 2 |
78,427 | 5.06198 | 1.21961 | 1.194 | 1.3091 | 78.57 | -0.2386 | 0.0826 | 0.3212 | 1,081.2868 | 0.161603 | -385.820128 | -385.813413 | -385.812469 | -385.850795 | 28.659 | OC1C2C1C1C3CC1C23 | OC1C2C3C4CC3C4C12 | false | CC1C2C3C4CC3C4C12 | C1C2C1C1C3CC1C23 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
31,188 | 1.99483 | 1.73475 | 0.94753 | 4.9504 | 66.56 | -0.2505 | -0.0547 | 0.1959 | 1,145.3587 | 0.100914 | -473.851572 | -473.843559 | -473.842614 | -473.884933 | 28.163 | OCC1=C(C=O)N=CO1 | O=Cc1ncoc1CO | false | CCC1CCCC1CC | c1cocn1 | 127.099 | 27.8133 | -0.0206 | 4 | 1 |
64,609 | 2.5792 | 1.58054 | 1.29211 | 4.771 | 64.81 | -0.2378 | -0.0482 | 0.1897 | 982.7418 | 0.099941 | -473.862327 | -473.854339 | -473.853394 | -473.895015 | 29.608 | OC1(C=O)C=CNC1=O | O=CC1(O)C=CNC1=O | false | CCC1(C)CCCC1C | O=C1CC=CN1 | 127.099 | 28.2965 | -1.4401 | 3 | 2 |
108,546 | 2.7683 | 1.65697 | 1.24765 | 1.4604 | 70.69 | -0.2395 | 0.0648 | 0.3043 | 1,015.9501 | 0.149328 | -439.005603 | -438.998196 | -438.997251 | -439.037525 | 29.268 | OCC12COC3C1NC23 | OCC12COC3C1NC32 | false | CCC12CCC3C1CC32 | C1OC2C3NC2C13 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
74,930 | 3.00115 | 1.72719 | 1.47964 | 1.6482 | 83.59 | -0.2112 | 0.0161 | 0.2273 | 983.9538 | 0.173642 | -365.969555 | -365.962527 | -365.961583 | -366.000532 | 29.574 | CC1=CC2CC3C1CN23 | CC1=CC2CC3C1CN23 | true | CC1CC2CC3C1CC23 | C1=CC2CC3C1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
41,795 | 2.2268 | 1.98387 | 1.44305 | 1.5868 | 82.48 | -0.2364 | 0.0312 | 0.2676 | 1,010.1002 | 0.186416 | -387.111213 | -387.10371 | -387.102766 | -387.143238 | 30.135 | C1OC2CC1CC=CC2 | C1=CCC2CC(C1)CO2 | false | C1CCC2CCC(C1)C2 | C1=CCC2CC(C1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
85,568 | 2.74321 | 1.41074 | 1.11417 | 1.8855 | 68.06 | -0.261 | -0.0384 | 0.2226 | 1,098.651 | 0.135381 | -459.022436 | -459.01398 | -459.013036 | -459.055959 | 30.934 | CC1CC(=O)COC1=O | CC1CC(=O)COC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCC(=O)OC1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
50,207 | 3.77511 | 1.26126 | 1.13532 | 3.0765 | 78.58 | -0.2429 | -0.019 | 0.2238 | 1,107.9367 | 0.161137 | -385.879377 | -385.872083 | -385.871138 | -385.91153 | 28.974 | O=CC1CC2C3CC1C23 | O=CC1CC2C3CC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3CC1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
119,146 | 2.92204 | 0.94603 | 0.81307 | 1.7919 | 81.56 | -0.259 | 0.0849 | 0.3439 | 1,540.8921 | 0.203507 | -425.413425 | -425.40284 | -425.401896 | -425.449378 | 39.165 | CCCC1(CO1)C(C)O | CCCC1(C(C)O)CO1 | false | CCCC1(C(C)C)CC1 | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
91,041 | 2.19555 | 1.77049 | 1.49632 | 2.5645 | 77.36 | -0.2202 | 0.0639 | 0.2841 | 1,016.8556 | 0.170752 | -403.071679 | -403.063428 | -403.062483 | -403.103792 | 33.142 | CC1CC2N3CC3C12O | CC1CC2N3CC3C12O | true | CC1CC2C3CC3C12C | C1CC2C1C1CN21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
23,169 | 2.10688 | 1.33538 | 0.88536 | 0.5416 | 80.54 | -0.2465 | -0.0026 | 0.2439 | 1,346.4503 | 0.168305 | -440.222273 | -440.212248 | -440.211304 | -440.257702 | 36.127 | COC1C(C)CC1=NO | COC1C(=NO)CC1C | false | CCC1CC(C)C1CC | N=C1CCC1 | 129.159 | 33.7995 | 0.8714 | 3 | 1 |
4,892 | 5.12986 | 1.52948 | 1.22051 | 3.1988 | 57.66 | -0.2134 | 0.03 | 0.2435 | 936.1362 | 0.094977 | -435.736379 | -435.729156 | -435.728212 | -435.768413 | 25.642 | COC1=COC(=N)O1 | COc1coc(=N)o1 | false | CCC1CCC(C)C1 | N=c1occo1 | 115.088 | 23.3807 | 0.36067 | 4 | 1 |
18,463 | 4.09196 | 1.65743 | 1.54719 | 4.6717 | 57.98 | -0.2678 | -0.0005 | 0.2672 | 855.2092 | 0.106059 | -419.650916 | -419.643767 | -419.642822 | -419.682806 | 25.625 | COC1C2OC(=O)C12 | COC1C2OC(=O)C12 | true | CCC1C2CC(C)C12 | O=C1OC2CC12 | 114.1 | 24.167 | -0.4434 | 3 | 0 |
77,932 | 2.50573 | 1.65436 | 1.14549 | 2.2557 | 71.97 | -0.2374 | 0.0674 | 0.3047 | 1,080.467 | 0.158141 | -460.098957 | -460.090398 | -460.089454 | -460.1312 | 34.703 | CC1(O)C2C(O)C1C2O | CC1(O)C2C(O)C1C2O | true | CC1C2C(C)C1C2(C)C | C1C2CC1C2 | 130.143 | 29.6174 | -1.2812 | 3 | 3 |
9,847 | 3.21598 | 1.28935 | 1.2378 | 1.4954 | 77.96 | -0.2581 | 0.0706 | 0.3287 | 1,153.9356 | 0.198444 | -350.199406 | -350.189677 | -350.188733 | -350.233476 | 36.385 | CCC(O)C1(C)CC1 | CCC(O)C1(C)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
27,420 | 2.56542 | 1.70582 | 1.17847 | 5.0507 | 80.65 | -0.2494 | -0.0833 | 0.1661 | 1,055.1525 | 0.125445 | -396.949476 | -396.941707 | -396.940762 | -396.981713 | 29.344 | CC1=NC(=N)N=CC=C1 | Cc1cccnc(=N)n1 | false | CC1CCCCC(C)C1 | N=c1nccccn1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
73,589 | 2.20776 | 2.06088 | 1.52685 | 2.3572 | 73.46 | -0.2316 | 0.0754 | 0.307 | 950.5373 | 0.160785 | -422.99101 | -422.983632 | -422.982688 | -423.022333 | 30.356 | OC12COCC1C1CC21 | OC12COCC1C1CC12 | false | CC12CCCC1C1CC12 | C1OCC2C1C1CC21 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
22,275 | 3.84593 | 0.87828 | 0.77829 | 2.9458 | 76.39 | -0.2398 | -0.0178 | 0.222 | 1,448.1766 | 0.144415 | -439.0575 | -439.047931 | -439.046987 | -439.093246 | 34.29 | CC(=NO)C1CC(=O)C1 | CC(=NO)C1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CCC1 | 127.143 | 32.6265 | 0.8156 | 3 | 1 |
71,541 | 2.61025 | 1.55646 | 1.45789 | 1.467 | 76.63 | -0.2361 | 0.023 | 0.2591 | 979.9265 | 0.123467 | -400.618985 | -400.611386 | -400.610442 | -400.650715 | 30.454 | OC12CC3C1NC23C#C | C#CC12NC3C1CC32O | false | CCC12CC3C1CC32C | C1C2C3NC2C13 | 121.139 | 31.5445 | -0.9052 | 2 | 2 |
67,288 | 2.99585 | 1.56926 | 1.30533 | 0.225 | 87.8 | -0.2528 | 0.0917 | 0.3445 | 1,071.7968 | 0.182571 | -349.867457 | -349.859595 | -349.858651 | -349.89926 | 32.259 | CC12C3CC1C3C21CC1 | CC12C3CC1C3C21CC1 | true | CC12C3CC1C3C21CC1 | C1C2C3C1C2C31CC1 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
73,407 | 2.64335 | 1.9603 | 1.50721 | 2.3325 | 73.27 | -0.2315 | 0.0499 | 0.2815 | 932.8588 | 0.161851 | -423.014612 | -423.00754 | -423.006596 | -423.045593 | 29.326 | OC12COC3C1CCC23 | OC12COC3C1CCC32 | false | CC12CCC3C1CCC32 | C1OC2C3CCC2C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
129,653 | 2.38857 | 1.92697 | 1.07181 | 7.5802 | 71 | -0.2089 | -0.0492 | 0.1597 | 1,026.8764 | 0.10277 | -466.179502 | -466.171551 | -466.170607 | -466.211705 | 30.057 | NC1=C(N)C(=O)N=NN1 | Nc1[nH]nnc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cc[nH]nn1 | 127.107 | 31.4775 | -1.6707 | 5 | 3 |
86,258 | 3.16526 | 1.15374 | 0.90139 | 4.2432 | 73.52 | -0.2568 | -0.0713 | 0.1855 | 1,250.0212 | 0.135167 | -458.979504 | -458.970844 | -458.9699 | -459.012979 | 32.074 | OC1CC(O)C(C=O)=C1 | O=CC1=CC(O)CC1O | false | CCC1CC(C)CC1C | C1=CCCC1 | 128.127 | 30.7776 | -0.7628 | 3 | 2 |
5,425 | 3.52045 | 1.88714 | 1.23803 | 4.9414 | 63.11 | -0.253 | -0.0509 | 0.2021 | 905.2027 | 0.095439 | -398.647007 | -398.639914 | -398.63897 | -398.678685 | 24.819 | CC1=C(C=O)N=CO1 | Cc1ocnc1C=O | false | CCC1CCCC1C | c1cocn1 | 111.1 | 26.6275 | 0.79552 | 3 | 0 |
53,023 | 4.10621 | 1.02403 | 0.91604 | 1.7847 | 88.04 | -0.2271 | 0.0295 | 0.2565 | 1,333.7632 | 0.14722 | -364.691238 | -364.682994 | -364.68205 | -364.725669 | 30.638 | CC#CC12CC3C1CN23 | CC#CC12CC3C1CN32 | false | CCCC12CC3C1CC32 | C1C2C3CN2C13 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
116,768 | 3.9266 | 0.61911 | 0.55956 | 2.8899 | 82.07 | -0.2436 | -0.0186 | 0.225 | 1,979.3914 | 0.166965 | -440.28908 | -440.278097 | -440.277152 | -440.327199 | 36.659 | COC=NCC(C)C=O | COC=NCC(C)C=O | true | CCCCCC(C)CC | 129.159 | 35.596 | 0.4961 | 3 | 0 | |
77,942 | 3.02819 | 1.34787 | 1.07268 | 1.5489 | 83.88 | -0.2493 | 0.0778 | 0.3271 | 1,193.024 | 0.182052 | -387.010938 | -387.002186 | -387.001241 | -387.043867 | 34.484 | CC1C2C(O)C1C21CC1 | CC1C2C(O)C1C21CC1 | true | CC1C2C(C)C1C21CC1 | C1C2CC1C21CC1 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
84,038 | 2.53703 | 1.50458 | 1.20497 | 2.3529 | 77.99 | -0.2306 | 0.0738 | 0.3044 | 1,119.5353 | 0.184748 | -424.212718 | -424.204646 | -424.203702 | -424.244983 | 32.541 | OC1C2CCCCOC12 | OC1C2CCCCOC12 | true | CC1C2CCCCCC12 | C1CCC2CC2OC1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
13,917 | 3.80986 | 1.77021 | 1.48056 | 2.4285 | 61.94 | -0.2589 | 0.0113 | 0.2702 | 858.9225 | 0.119549 | -399.766639 | -399.759651 | -399.758706 | -399.798324 | 25.336 | N=C1OCC11COC1 | N=C1OCC12COC2 | false | CC1CCC12CCC2 | N=C1OCC12COC2 | 113.116 | 26.9307 | 0.01047 | 3 | 1 |
28,475 | 3.07512 | 1.40296 | 0.97502 | 2.6691 | 78.41 | -0.2402 | -0.0309 | 0.2092 | 1,183.6637 | 0.13698 | -418.093104 | -418.08482 | -418.083876 | -418.125866 | 31.047 | CC1=CN=C(O)N=C1C | Cc1cnc(O)nc1C | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 124.143 | 33.1708 | 0.79904 | 3 | 1 |
72,240 | 2.61944 | 1.94247 | 1.3699 | 2.5127 | 70.4 | -0.2183 | 0.0548 | 0.2731 | 955.239 | 0.148564 | -439.031734 | -439.024228 | -439.023284 | -439.063007 | 30.878 | OC12CN3CCC1(O)C23 | OC12CCN3CC1(O)C32 | false | CC12CCC3CC1(C)C32 | C1CN2CC3C1C32 | 127.143 | 29.8776 | -1.4499 | 3 | 2 |
43,759 | 4.76632 | 1.08 | 1.00531 | 2.4705 | 71.61 | -0.2636 | 0.0139 | 0.2775 | 1,176.0672 | 0.123875 | -437.827668 | -437.820064 | -437.81912 | -437.860252 | 28.792 | N=C1OC2(CC12)C1CO1 | N=C1OC2(C3CO3)CC12 | false | CC1CC2(C3CC3)CC12 | N=C1OC2(C3CO3)CC12 | 125.127 | 29.3897 | 0.15137 | 3 | 1 |
75,345 | 2.81157 | 1.46632 | 1.16792 | 1.4365 | 87.96 | -0.2038 | -0.0152 | 0.1886 | 1,136.886 | 0.173003 | -366.001632 | -365.993542 | -365.992598 | -366.033997 | 32.061 | CC1=CCC2NC2C=C1 | CC1=CCC2NC2C=C1 | true | CC1CCC2CC2CC1 | C1=CCC2NC2C=C1 | 121.183 | 38.2257 | 1.233 | 1 | 1 |
35,429 | 3.20577 | 1.37398 | 1.31813 | 2.3196 | 73.98 | -0.2546 | 0.0301 | 0.2847 | 1,026.1272 | 0.150735 | -401.957133 | -401.949902 | -401.948958 | -401.98882 | 28.628 | N#CC1CC2CC(C1)O2 | N#CC1CC2CC(C1)O2 | true | CCC1CC2CC(C1)C2 | C1CC2CC(C1)O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
51,372 | 4.33332 | 1.08114 | 0.98615 | 5.4703 | 74.47 | -0.2269 | 0.037 | 0.2639 | 1,198.7898 | 0.137181 | -417.935965 | -417.928521 | -417.927577 | -417.968332 | 29.053 | O=CNC1C2C3NC3C12 | O=CNC1C2C3NC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 124.143 | 30.6794 | -1.299 | 2 | 2 |
99,454 | 3.2715 | 0.73024 | 0.61352 | 4.3218 | 74.61 | -0.2846 | -0.0824 | 0.2022 | 1,715.0323 | 0.097332 | -436.642252 | -436.632377 | -436.631433 | -436.678921 | 31.948 | COC(C#N)C#CC=O | COC(C#N)C#CC=O | true | CCCCC(CC)CC | 123.111 | 30.25 | -0.27272 | 3 | 0 | |
107,123 | 3.07842 | 1.20072 | 1.14651 | 1.3114 | 86.48 | -0.2124 | 0.0791 | 0.2915 | 1,239.5895 | 0.19305 | -367.141947 | -367.132849 | -367.131905 | -367.175402 | 35.664 | CCC12CC1C1(C)CN21 | CCC12CC1C1(C)CN12 | false | CCC12CC1C1(C)CC12 | C1C2C1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
128,444 | 4.71922 | 1.05395 | 0.86625 | 1.953 | 62.66 | -0.2917 | -0.0594 | 0.2323 | 1,237.8664 | 0.087913 | -489.885521 | -489.877449 | -489.876504 | -489.919074 | 27.506 | COC(=O)C1=CON=N1 | COC(=O)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.087 | 25.6375 | -0.1438 | 5 | 0 |
88,355 | 2.15599 | 1.3166 | 0.90107 | 1.715 | 79.95 | -0.2628 | 0.0312 | 0.2939 | 1,297.5229 | 0.131613 | -384.593934 | -384.584122 | -384.583178 | -384.629226 | 35.435 | CC1OC1C(C#C)C#C | C#CC(C#C)C1OC1C | false | CCC(CC)C1CC1C | C1CO1 | 120.151 | 35.491 | 0.6563 | 1 | 0 |
17,838 | 4.19301 | 1.76302 | 1.534 | 6.5074 | 60.71 | -0.2424 | 0.0231 | 0.2655 | 834.034 | 0.120897 | -399.785525 | -399.77906 | -399.778116 | -399.816312 | 24.894 | [O-]C(=O)C1C2C[NH2+]C12 | O=C([O-])C1C2C[NH2+]C21 | false | CC(C)C1C2CCC21 | C1[NH2+]C2CC12 | 113.116 | 22.5674 | -3.0721 | 2 | 1 |
69,977 | 2.48855 | 1.85576 | 1.36678 | 3.1624 | 74.3 | -0.2391 | 0.0562 | 0.2953 | 1,006.4218 | 0.157713 | -422.963344 | -422.955137 | -422.954192 | -422.995506 | 32.169 | CC12OC1C1OCC21C | CC12COC1C1OC12C | false | CC12CCC1C1CC12C | C1OC2C1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
58,583 | 2.3428 | 1.44799 | 1.21686 | 1.2291 | 80.58 | -0.2524 | 0.0774 | 0.3298 | 1,181.2786 | 0.204794 | -425.437509 | -425.427639 | -425.426694 | -425.471942 | 37.236 | CC(C)C1(C)COCO1 | CC(C)C1(C)COCO1 | true | CC(C)C1(C)CCCC1 | C1COCO1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
67,207 | 2.97029 | 1.5025 | 1.22585 | 4.5787 | 69.48 | -0.2426 | 0.0281 | 0.2707 | 1,003.5092 | 0.113716 | -416.739381 | -416.732193 | -416.731249 | -416.771013 | 28.084 | OC12C3NC1C(C#N)C23 | N#CC1C2NC3C1C23O | false | CCC1C2CC3C1C23C | C1C2NC3C1C23 | 122.127 | 28.2545 | -1.15892 | 3 | 2 |
56,306 | 6.95325 | 0.52603 | 0.49358 | 2.197 | 75.38 | -0.2642 | 0.0532 | 0.3174 | 2,111.6442 | 0.145347 | -439.09975 | -439.089369 | -439.088425 | -439.136831 | 36.102 | NC(=O)OCCCC#C | C#CCCCOC(N)=O | false | CCCCCCC(C)C | 127.143 | 33.6024 | 0.4951 | 2 | 1 | |
44,774 | 2.35313 | 2.11242 | 1.55731 | 2.8684 | 79.99 | -0.2318 | -0.0068 | 0.2249 | 934.638 | 0.161251 | -385.829245 | -385.822385 | -385.821441 | -385.860105 | 28.999 | O=C1CC2CC11CCC21 | O=C1CC2CC13CCC23 | false | CC1CC2CC13CCC23 | O=C1CC2CC13CCC23 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
36,807 | 8.0151 | 0.49568 | 0.48712 | 4.1877 | 81.99 | -0.2421 | 0.0214 | 0.2635 | 2,195.1972 | 0.170802 | -399.290425 | -399.280613 | -399.279669 | -399.326655 | 34.272 | N#CCNCCN1CC1 | N#CCNCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 125.175 | 34.9227 | -0.58482 | 3 | 1 |
20,378 | 6.52637 | 1.54263 | 1.38523 | 5.1546 | 59.94 | -0.3039 | -0.0448 | 0.2591 | 860.636 | 0.096762 | -390.892123 | -390.885831 | -390.884887 | -390.923536 | 22.462 | C1CC1N1N=NN=N1 | C1CC1n1nnnn1 | false | C1CCC(C2CC2)C1 | C1CC1n1nnnn1 | 111.108 | 23.883 | -0.597 | 5 | 0 |
104,295 | 2.75484 | 1.32711 | 1.16226 | 1.7701 | 80.75 | -0.2358 | 0.0673 | 0.3031 | 1,168.7266 | 0.195559 | -404.336213 | -404.327333 | -404.326389 | -404.369215 | 35.164 | CC1(CO)CCC2NC12 | CC1(CO)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
55,965 | 3.22236 | 1.14997 | 0.90232 | 5.1018 | 70.86 | -0.248 | 0.01 | 0.258 | 1,277.5423 | 0.135199 | -455.16724 | -455.158188 | -455.157243 | -455.201796 | 32.091 | CC(=N)OC1CNC1=O | CC(=N)OC1CNC1=O | true | CC(C)CC1CCC1C | O=C1CCN1 | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
109,802 | 2.88127 | 1.03875 | 0.91764 | 2.4756 | 79.41 | -0.2379 | 0.0573 | 0.2952 | 1,366.3622 | 0.182563 | -424.18366 | -424.174372 | -424.173428 | -424.218219 | 35.321 | OCC1C(O)C1C1CC1 | OCC1C(O)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
63,959 | 3.35451 | 1.16911 | 1.1201 | 0.417 | 92.89 | -0.2215 | 0.024 | 0.2455 | 1,253.271 | 0.206196 | -351.149752 | -351.140987 | -351.140043 | -351.182525 | 35.428 | CC1(C)CC2CCC2=C1 | CC1(C)C=C2CCC2C1 | false | CC1(C)CC2CCC2C1 | C1=C2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
41,607 | 4.30447 | 1.3229 | 1.18811 | 1.2169 | 69.53 | -0.224 | 0.0134 | 0.2374 | 1,026.5069 | 0.125823 | -437.84289 | -437.835976 | -437.835032 | -437.874524 | 26.55 | C1OC2C1C21COC=N1 | C1=NC2(CO1)C1COC12 | false | C1CCC2(C1)C1CCC12 | C1=NC2(CO1)C1COC12 | 125.127 | 30.405 | -0.1877 | 3 | 0 |
48,744 | 3.60287 | 1.3923 | 1.20748 | 3.769 | 66.51 | -0.253 | -0.0474 | 0.2055 | 1,013.7108 | 0.1116 | -457.690778 | -457.683651 | -457.682707 | -457.72258 | 26.949 | O=CC12OC1C1COC21 | O=CC12OC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1OC21 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
54,981 | 3.09768 | 1.06891 | 1.05812 | 2.4271 | 76.64 | -0.2458 | -0.0249 | 0.2209 | 1,258.8759 | 0.156898 | -423.018441 | -423.009313 | -423.008369 | -423.053035 | 33.284 | CC(=O)C1OC11CCC1 | CC(=O)C1OC12CCC2 | false | CC(C)C1CC12CCC2 | C1CC2(C1)CO2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
52,709 | 3.99985 | 0.64659 | 0.58671 | 0.0927 | 95.7 | -0.2383 | 0.0647 | 0.303 | 1,981.0113 | 0.203789 | -351.126125 | -351.115125 | -351.11418 | -351.164444 | 38.983 | CC#CC(C)CC1CC1 | CC#CC(C)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
40,261 | 2.86176 | 1.49576 | 1.14662 | 2.1659 | 80.5 | -0.2372 | 0.0214 | 0.2586 | 1,119.69 | 0.172403 | -403.143179 | -403.1351 | -403.134156 | -403.176028 | 31.634 | C1CC11CCCN=CO1 | C1=NCCCC2(CC2)O1 | false | C1CCCC2(CC1)CC2 | C1=NCCCC2(CC2)O1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
125,583 | 3.00752 | 1.44754 | 0.98915 | 3.9862 | 81.9 | -0.2179 | -0.064 | 0.1538 | 1,174.6417 | 0.136557 | -414.207049 | -414.198576 | -414.197631 | -414.240216 | 31.763 | CC1=NNC(=N)N=C1C | Cc1n[nH]c(=N)nc1C | false | CC1CCC(C)C(C)C1 | N=c1nccn[nH]1 | 124.147 | 31.7114 | -0.09899 | 3 | 2 |
77,442 | 2.35564 | 1.53687 | 1.23579 | 4.4914 | 69.24 | -0.2559 | 0.0064 | 0.2623 | 1,072.3104 | 0.133185 | -458.967101 | -458.957892 | -458.956948 | -459.000677 | 33.563 | CC12OC(=O)C1(C)C2O | CC12OC(=O)C1(C)C2O | true | CC1CC2(C)C(C)C12C | O=C1OC2CC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
78,835 | 2.94684 | 1.49446 | 1.28132 | 3.5883 | 75.2 | -0.2461 | -0.0279 | 0.2182 | 1,044.1981 | 0.147101 | -401.88392 | -401.876101 | -401.875157 | -401.916394 | 29.831 | CC1C2C3C1C(C=O)N23 | CC1C2C(C=O)N3C1C23 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 123.155 | 31.921 | -0.1138 | 2 | 0 |
73,690 | 2.27378 | 1.7402 | 1.35541 | 2.0804 | 76.48 | -0.2422 | 0.0746 | 0.3168 | 1,050.5218 | 0.185033 | -424.245552 | -424.237617 | -424.236673 | -424.277714 | 31.989 | OC12CCCC1COC2 | OC12CCCC1COC2 | true | CC12CCCC1CCC2 | C1CC2COCC2C1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
11,712 | 5.75875 | 1.3831 | 1.25536 | 4.4932 | 71.41 | -0.2316 | 0.0164 | 0.248 | 973.0062 | 0.130945 | -342.751214 | -342.7438 | -342.742856 | -342.78271 | 27.73 | CN1CC2(CC12)C#N | CN1CC2(C#N)CC12 | false | CCC12CC(C)C1C2 | C1NC2CC12 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
35,973 | 3.18642 | 1.19807 | 0.93117 | 4.4724 | 72.58 | -0.2784 | 0.0168 | 0.2952 | 1,229.2719 | 0.14924 | -439.090472 | -439.082205 | -439.081261 | -439.124019 | 30.462 | N#CC1CCCOCO1 | N#CC1CCCOCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
93,008 | 2.63744 | 1.50821 | 1.11675 | 1.6752 | 76.42 | -0.2285 | 0.0162 | 0.2447 | 1,113.2938 | 0.15946 | -423.018118 | -423.009785 | -423.008841 | -423.050429 | 33.35 | OC1CC=CC2(O)CC12 | OC1CC=CC2(O)CC12 | true | CC1CCCC2(C)CC12 | C1=CC2CC2CC1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
120,210 | 4.50803 | 0.9474 | 0.92887 | 0.9816 | 84.4 | -0.2236 | 0.0178 | 0.2414 | 1,378.3863 | 0.183012 | -387.051253 | -387.042857 | -387.041913 | -387.084801 | 32.524 | CCOC1C2CC1C=C2 | CCOC1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1C2 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
77,646 | 2.19758 | 1.46242 | 1.31693 | 4.6006 | 68.63 | -0.2378 | -0.0095 | 0.2283 | 1,044.8792 | 0.111738 | -453.891281 | -453.882614 | -453.88167 | -453.924548 | 31.569 | NC1C2(O)COC12C#N | N#CC12OCC1(O)C2N | false | CCC12CCC1(C)C2C | C1OC2CC12 | 126.115 | 27.2212 | -1.64902 | 4 | 2 |
76,830 | 2.35112 | 1.6069 | 1.30537 | 3.6945 | 78.31 | -0.241 | 0.0295 | 0.2705 | 1,076.3107 | 0.171384 | -403.163599 | -403.154928 | -403.153984 | -403.196763 | 33.305 | CC1C(C)C2C1NC2=O | CC1C(C)C2C(=O)NC12 | false | CC1CC2C(C)C(C)C12 | O=C1NC2CCC12 | 125.171 | 33.7487 | 0.3868 | 1 | 1 |
115,468 | 4.11453 | 0.86948 | 0.74523 | 3.3662 | 82.22 | -0.2499 | -0.0595 | 0.1904 | 1,508.8246 | 0.15837 | -423.042854 | -423.03373 | -423.032786 | -423.07746 | 32.61 | COC1CCC(C=O)=C1 | COC1C=C(C=O)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
108,232 | 2.1743 | 1.47204 | 1.14353 | 0.8203 | 79.27 | -0.2171 | 0.059 | 0.2761 | 1,201.7344 | 0.180267 | -424.187434 | -424.177589 | -424.176645 | -424.221839 | 36.626 | CCC12OCC1(C)C2O | CCC12OCC1(C)C2O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
133,432 | 3.16262 | 1.48294 | 1.00956 | 3.4324 | 56.76 | -0.2469 | -0.0821 | 0.1648 | 1,024.0651 | 0.066732 | -530.001305 | -529.994504 | -529.99356 | -530.032767 | 25.422 | OC1=NNC(=O)C(F)=N1 | O=c1[nH]nc(O)nc1F | false | CC1CCC(C)C(C)C1 | O=c1cncn[nH]1 | 131.066 | 24.2755 | -0.9904 | 4 | 2 |
8,001 | 3.18158 | 1.59941 | 1.17634 | 1.3893 | 77.67 | -0.236 | 0.0227 | 0.2588 | 1,082.9404 | 0.176551 | -349.028396 | -349.019632 | -349.018688 | -349.061493 | 32.928 | CC1CC(O)C(C)=C1 | CC1=CC(C)CC1O | false | CC1CC(C)C(C)C1 | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
21,790 | 5.803 | 1.26069 | 1.11684 | 2.2695 | 64.65 | -0.2438 | -0.0368 | 0.207 | 1,015.117 | 0.108434 | -378.750333 | -378.743117 | -378.742173 | -378.783579 | 25.118 | O=CCC1=CC=NN1 | O=CCc1ccn[nH]1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 110.116 | 28.3557 | 0.1511 | 2 | 1 |
4,249 | 4.04296 | 2.04281 | 1.3571 | 5.8264 | 59.61 | -0.2587 | -0.0464 | 0.2123 | 816.994 | 0.087354 | -410.91001 | -410.903731 | -410.902787 | -410.940656 | 23.443 | N=C1NC=NC(=O)N1 | N=c1[nH]cnc(=O)[nH]1 | false | CC1CCCC(C)C1 | N=c1[nH]cnc(=O)[nH]1 | 112.092 | 25.0631 | -1.42253 | 3 | 3 |
179 | 5.71908 | 2.66918 | 1.86162 | 1.9975 | 49.13 | -0.2502 | 0.0066 | 0.2567 | 639.6693 | 0.105605 | -323.58568 | -323.578268 | -323.577324 | -323.617025 | 25.106 | CC(CO)=NO | CC(CO)=NO | true | CCC(C)CC | 89.094 | 21.9813 | -0.1712 | 3 | 2 |
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