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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,793 | 2.65039 | 1.36697 | 1.07783 | 3.4814 | 79.56 | -0.2366 | -0.0153 | 0.2213 | 1,193.4358 | 0.17046 | -403.13181 | -403.122846 | -403.121901 | -403.165967 | 33.483 | CC1NC1C1CCC1=O | CC1NC1C1CCC1=O | true | CC1CCC1C1CC1C | O=C1CCC1C1CN1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
129,786 | 3.67606 | 1.67782 | 1.15293 | 3.3078 | 63.75 | -0.2166 | -0.026 | 0.1906 | 943.9774 | 0.080016 | -468.790559 | -468.784146 | -468.783202 | -468.821224 | 24.896 | NC1=C2N=COC2=NO1 | Nc1onc2ocnc12 | false | CC1CCC2CCCC12 | c1nc2conc2o1 | 125.087 | 28.4824 | 0.398 | 5 | 1 |
83,416 | 2.78291 | 1.39864 | 1.14028 | 3.9097 | 65.45 | -0.2508 | -0.0003 | 0.2505 | 1,075.5517 | 0.12523 | -475.010133 | -475.002193 | -475.001249 | -475.042751 | 29.984 | OC1C2C[NH2+]C12C([O-])=O | O=C([O-])C12[NH2+]CC1C2O | false | CC(C)C12CCC1C2C | C1[NH2+]C2CC12 | 129.115 | 24.0272 | -3.9572 | 3 | 2 |
45,976 | 3.0221 | 1.53174 | 1.18752 | 3.3629 | 62.52 | -0.2656 | -0.0504 | 0.2152 | 993.8683 | 0.10196 | -473.841047 | -473.833865 | -473.832921 | -473.873056 | 26.776 | O=C1COC(=O)C2NC12 | O=C1COC(=O)C2NC12 | true | CC1CCC(C)C2CC12 | O=C1COC(=O)C2NC12 | 127.099 | 26.6777 | -1.5473 | 4 | 1 |
38 | 36.49282 | 4.31175 | 4.04493 | 1.7341 | 28.53 | -0.2537 | -0.0341 | 0.2196 | 303.8129 | 0.060508 | -228.992613 | -228.987769 | -228.986825 | -229.019918 | 14.78 | OCC=O | O=CCO | false | CCCC | 60.052 | 13.1498 | -0.8224 | 2 | 1 | |
1,012 | 9.26235 | 2.03346 | 1.6674 | 4.7027 | 56.92 | -0.2523 | -0.0466 | 0.2057 | 670.0093 | 0.068754 | -322.216227 | -322.210914 | -322.20997 | -322.245374 | 19.154 | N#CC1=CC=CO1 | N#Cc1ccco1 | false | CCC1CCCC1 | c1ccoc1 | 93.085 | 23.423 | 1.15128 | 2 | 0 |
26,575 | 2.35507 | 1.82981 | 1.04287 | 1.2482 | 80.68 | -0.2267 | -0.0436 | 0.1831 | 1,117.5635 | 0.136056 | -418.058035 | -418.049427 | -418.048483 | -418.091601 | 31.408 | CC1=C(C)C(=N)OC=N1 | Cc1ncoc(=N)c1C | false | CC1CCCC(C)C1C | N=c1ccnco1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
47,458 | 3.292 | 1.1399 | 0.90707 | 1.7209 | 71.77 | -0.2627 | 0.0087 | 0.2714 | 1,244.3592 | 0.123615 | -437.860558 | -437.852037 | -437.851093 | -437.894558 | 30.697 | N=C1OCOC1CC#C | C#CCC1OCOC1=N | false | CCCC1CCCC1C | N=C1COCO1 | 125.127 | 32.0017 | 0.35987 | 3 | 1 |
60,378 | 3.2709 | 0.73624 | 0.66523 | 1.3646 | 89.54 | -0.252 | 0.0729 | 0.3249 | 1,823.368 | 0.226582 | -389.487153 | -389.476158 | -389.475214 | -389.523729 | 41.223 | CC(C)CCC1(O)CC1 | CC(C)CCC1(O)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
128,360 | 7.01502 | 0.88529 | 0.7908 | 4.3542 | 68.96 | -0.2427 | -0.0911 | 0.1516 | 1,367.8424 | 0.100573 | -470.007292 | -469.998912 | -469.997968 | -470.040874 | 28.76 | CNC1=NOC(C=O)=N1 | CNc1noc(C=O)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 127.103 | 29.2322 | -0.0762 | 5 | 1 |
12,529 | 2.86789 | 2.10194 | 1.4919 | 1.9357 | 74.19 | -0.2376 | 0.0136 | 0.2512 | 899.1973 | 0.155363 | -347.806212 | -347.798579 | -347.797635 | -347.83853 | 29.143 | OC1CC=CCC=C1 | OC1C=CCC=CC1 | false | CC1CCCCCC1 | C1=CCCC=CC1 | 110.156 | 33.5208 | 1.2535 | 1 | 1 |
73,720 | 2.59535 | 1.85906 | 1.38244 | 1.4302 | 81.64 | -0.2321 | 0.0927 | 0.3248 | 1,017.013 | 0.185007 | -387.068545 | -387.061036 | -387.060092 | -387.099873 | 31.148 | CC12COCC3CC1C23 | CC12COCC3CC1C32 | false | CC12CCCC3CC1C32 | C1OCC2C3CC1C23 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
107,600 | 2.69881 | 1.58933 | 1.15245 | 4.8675 | 71.98 | -0.2514 | 0.0204 | 0.2718 | 1,072.0005 | 0.149853 | -439.118543 | -439.110551 | -439.109607 | -439.150987 | 30.844 | OCC12CC1CNC2=O | O=C1NCC2CC12CO | false | CCC12CC1CCC2C | O=C1NCC2CC12 | 127.143 | 30.6355 | -0.8852 | 2 | 2 |
82,207 | 2.44984 | 1.79468 | 1.33832 | 2.5155 | 81.49 | -0.2186 | 0.0677 | 0.2863 | 1,051.0202 | 0.18401 | -383.228985 | -383.220742 | -383.219798 | -383.261134 | 33.251 | CC1C2NC2C2NC12C | CC1C2NC2C2NC12C | true | CC1C2CC2C2CC12C | C1C2NC2C2NC12 | 124.187 | 35.2044 | -0.293 | 2 | 2 |
109,067 | 4.07586 | 1.22672 | 1.11276 | 2.5849 | 72.99 | -0.2216 | 0.0079 | 0.2295 | 1,106.7214 | 0.136088 | -421.768543 | -421.761068 | -421.760124 | -421.800774 | 29.124 | OCC1=CC2OC3C2C13 | OCC1=CC2OC3C1C23 | false | CCC1CC2CC3C1C23 | C1=CC2C3OC1C23 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
63,736 | 2.76498 | 1.29376 | 1.16827 | 2.7614 | 73.97 | -0.2282 | -0.0364 | 0.1919 | 1,141.0358 | 0.145375 | -439.059374 | -439.050156 | -439.049212 | -439.093723 | 34.032 | CC1(O)CC2(CN2)C1=O | CC1(O)CC2(CN2)C1=O | true | CC1C(C)(C)CC12CC2 | O=C1CCC12CN2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
5,173 | 5.9793 | 1.46401 | 1.17606 | 2.8904 | 63.98 | -0.2061 | -0.0074 | 0.1987 | 937.4761 | 0.096818 | -398.650032 | -398.643327 | -398.642383 | -398.68135 | 24.502 | O=CNC1=CC=CO1 | O=CNc1ccco1 | false | CCCC1CCCC1 | c1ccoc1 | 111.1 | 28.3947 | 0.8479 | 2 | 1 |
57,997 | 3.88541 | 0.84887 | 0.7059 | 3.8587 | 72.16 | -0.2554 | 0.0056 | 0.2609 | 1,541.2445 | 0.133976 | -455.188708 | -455.178342 | -455.177398 | -455.22647 | 33.935 | CN(C)C(=O)OCC#N | CN(C)C(=O)OCC#N | true | CCCCC(C)C(C)C | 128.131 | 30.648 | 0.20818 | 3 | 0 | |
45,135 | 2.60194 | 1.67264 | 1.1885 | 4.4001 | 74.91 | -0.2431 | -0.0506 | 0.1925 | 1,041.7703 | 0.136996 | -421.83262 | -421.825006 | -421.824061 | -421.865224 | 28.888 | O=C1CC2OC2CC=C1 | O=C1C=CCC2OC2C1 | false | CC1CCCC2CC2C1 | O=C1C=CCC2OC2C1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
11,943 | 3.28386 | 1.80108 | 1.45412 | 2.9483 | 67.27 | -0.2558 | -0.0381 | 0.2177 | 903.1545 | 0.128384 | -383.722902 | -383.715142 | -383.714197 | -383.754882 | 28.602 | CC12CCC1(O2)C=O | CC12CCC1(C=O)O2 | false | CCC12CCC1(C)C2 | C1CC2OC12 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
105,757 | 2.32422 | 1.38187 | 1.1525 | 3.4547 | 75.58 | -0.2543 | 0.028 | 0.2823 | 1,160.9478 | 0.160441 | -419.208943 | -419.199935 | -419.198991 | -419.243503 | 32.89 | CNC1(CCOC1)C#N | CNC1(C#N)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
129,425 | 2.73772 | 1.56259 | 1.00312 | 1.5796 | 72.06 | -0.2035 | -0.0278 | 0.1757 | 1,102.0012 | 0.115548 | -450.178921 | -450.170862 | -450.169917 | -450.211384 | 30.776 | NC(=O)C1=C(N)C=NN1 | NC(=O)c1[nH]ncc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.119 | 31.518 | -0.9092 | 3 | 3 |
22,072 | 2.26961 | 1.34964 | 1.0705 | 1.128 | 78.64 | -0.2484 | -0.0029 | 0.2454 | 1,225.4614 | 0.167985 | -440.236257 | -440.226237 | -440.225293 | -440.270726 | 37.559 | CC1(C)CC(O)C1=NO | CC1(C)CC(O)C1=NO | true | CCC1C(C)CC1(C)C | N=C1CCC1 | 129.159 | 33.6263 | 0.6074 | 3 | 2 |
38,531 | 3.34125 | 1.65079 | 1.33317 | 2.0801 | 77.27 | -0.2277 | 0.0183 | 0.246 | 981.0897 | 0.150744 | -401.926863 | -401.920067 | -401.919123 | -401.958025 | 27.531 | C1OC2C3NC3CC2=C1 | C1=C2CC3NC3C2OC1 | false | C1CC2CC3CC3C2C1 | C1=C2CC3NC3C2OC1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
105,702 | 3.0001 | 0.90509 | 0.78793 | 2.9429 | 73.54 | -0.2478 | 0.0314 | 0.2792 | 1,467.0218 | 0.15899 | -456.334296 | -456.324522 | -456.323578 | -456.370422 | 34.569 | OCC1(CNC=O)CN1 | O=CNCC1(CO)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 130.147 | 31.8862 | -1.9333 | 3 | 3 |
14,585 | 18.96454 | 0.58553 | 0.57198 | 3.3286 | 76.37 | -0.268 | -0.0633 | 0.2047 | 1,793.8614 | 0.103858 | -345.348794 | -345.339723 | -345.338779 | -345.384162 | 29.978 | O=CC#CCCC#C | C#CCCC#CC=O | false | CCCCCCCC | 106.124 | 31.907 | 0.6021 | 1 | 0 | |
90,968 | 3.65253 | 1.38184 | 1.29866 | 1.3715 | 82.78 | -0.2479 | 0.0893 | 0.3372 | 1,080.8734 | 0.184482 | -387.0289 | -387.021449 | -387.020505 | -387.060664 | 30.878 | CC1CC23CC(C2)C3O1 | CC1CC23CC(C2)C3O1 | true | CC1CC2C3CC2(C1)C3 | C1CC23CC(C2)C3O1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
14,308 | 3.48132 | 1.5957 | 1.56481 | 1.3177 | 73.8 | -0.2467 | 0.0723 | 0.319 | 952.033 | 0.178447 | -349.003454 | -348.99568 | -348.994736 | -349.035333 | 30.652 | CC1CC2C(O)C2C1 | CC1CC2C(O)C2C1 | true | CC1CC2C(C)C2C1 | C1CC2CC2C1 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
59,911 | 4.3105 | 0.719 | 0.6845 | 2.4584 | 77.17 | -0.2639 | 0.0064 | 0.2703 | 1,710.0015 | 0.157489 | -456.399001 | -456.388635 | -456.387691 | -456.435906 | 35.974 | CC(C)NC(=O)OC=N | CC(C)NC(=O)OC=N | true | CCCC(C)CC(C)C | 130.147 | 33.5364 | 0.72807 | 3 | 2 | |
57,915 | 3.16463 | 1.07239 | 0.89069 | 4.6929 | 77.24 | -0.2456 | 0.0184 | 0.264 | 1,354.5744 | 0.170355 | -440.303608 | -440.293969 | -440.293025 | -440.338846 | 34.445 | CC(O)C(=O)N1CCC1 | CC(O)C(=O)N1CCC1 | true | CC(C)C(C)C1CCC1 | C1CNC1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
130,612 | 3.72795 | 1.30903 | 0.96883 | 2.787 | 63.03 | -0.294 | -0.1179 | 0.1761 | 1,065.4804 | 0.053917 | -467.58984 | -467.582901 | -467.581957 | -467.621957 | 24.27 | O=C1C=NOC(=N1)C#N | N#Cc1nc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cnocn1 | 123.071 | 25.283 | -0.69852 | 5 | 0 |
16,756 | 5.6931 | 1.54193 | 1.33201 | 1.6073 | 65.62 | -0.2141 | 0.0564 | 0.2705 | 930.7007 | 0.131969 | -379.914959 | -379.907771 | -379.906826 | -379.946293 | 27.11 | COC1=NC2CC2N1 | COC1=NC2CC2N1 | true | CCC1CC2CC2C1 | C1=NC2CC2N1 | 112.132 | 29.7727 | -0.2671 | 3 | 1 |
10,167 | 3.72418 | 1.36317 | 1.05921 | 1.2058 | 65.25 | -0.2541 | -0.0384 | 0.2157 | 1,073.1092 | 0.130988 | -417.082444 | -417.074285 | -417.073341 | -417.115397 | 29.074 | OCCN(C=N)C=O | N=CN(C=O)CCO | false | CCCC(CC)CC | 116.12 | 28.6395 | -0.95583 | 3 | 2 | |
2,148 | 3.43018 | 2.83269 | 1.81503 | 0.1293 | 71.81 | -0.2345 | 0.0292 | 0.2637 | 772.1444 | 0.172517 | -273.803873 | -273.79658 | -273.795636 | -273.834701 | 28.207 | CC1CC=CC1C | CC1C=CCC1C | false | CC1CCCC1C | C1=CCCC1 | 96.173 | 32.085 | 2.2185 | 0 | 0 |
90,177 | 3.42949 | 1.44208 | 1.37231 | 1.8117 | 73.74 | -0.2206 | 0.0612 | 0.2818 | 1,006.4755 | 0.160577 | -422.976425 | -422.968998 | -422.968054 | -423.007788 | 30.531 | OC1CC23CC2(C1)OC3 | OC1CC23COC2(C1)C3 | false | CC1CC23CCC2(C1)C3 | C1CC23COC2(C1)C3 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
115,647 | 2.38163 | 1.38329 | 1.05255 | 1.0112 | 86.41 | -0.2436 | 0.0859 | 0.3295 | 1,267.833 | 0.205587 | -388.262151 | -388.252858 | -388.251913 | -388.296405 | 35.214 | COC1CCC11CCC1 | COC1CCC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
28,490 | 3.18652 | 1.39941 | 0.98132 | 3.2775 | 81.03 | -0.2081 | -0.0091 | 0.1989 | 1,178.8712 | 0.138377 | -414.262402 | -414.253919 | -414.252974 | -414.295543 | 32.139 | CC1=NC=C(N)C(N)=N1 | Cc1ncc(N)c(N)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 124.147 | 35.5938 | -0.05058 | 4 | 2 |
53,505 | 4.06341 | 0.64935 | 0.60366 | 0.0922 | 95.39 | -0.2388 | 0.0635 | 0.3023 | 1,950.3485 | 0.203602 | -351.128535 | -351.117552 | -351.116608 | -351.166161 | 39.07 | CC#CCC(C)C1CC1 | CC#CCC(C)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
40,797 | 3.97461 | 1.0704 | 0.89544 | 2.4909 | 80.05 | -0.2434 | 0.0301 | 0.2735 | 1,319.4903 | 0.172978 | -403.152711 | -403.144564 | -403.14362 | -403.185919 | 31.167 | C1CC1C1CCN=CO1 | C1=NCCC(C2CC2)O1 | false | C1CCC(C2CC2)CC1 | C1=NCCC(C2CC2)O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
92,916 | 2.60208 | 1.37904 | 1.09483 | 2.3967 | 78.29 | -0.2492 | 0.0183 | 0.2675 | 1,159.3208 | 0.147683 | -401.932603 | -401.924082 | -401.923138 | -401.965752 | 32.34 | CC1CC(N=CO1)C#C | C#CC1CC(C)OC=N1 | false | CCC1CCCC(C)C1 | C1=NCCCO1 | 123.155 | 36.277 | 0.8253 | 2 | 0 |
100,028 | 3.02741 | 1.07885 | 1.00147 | 3.9822 | 74.18 | -0.2517 | 0.0588 | 0.3105 | 1,280.6011 | 0.180645 | -461.338059 | -461.328142 | -461.327198 | -461.372194 | 38.404 | CC(O)(CO)C1CC1O | CC(O)(CO)C1CC1O | true | CCC(C)(C)C1CC1C | C1CC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
111,459 | 2.41843 | 1.54963 | 1.05812 | 1.032 | 85.22 | -0.2188 | 0.0197 | 0.2385 | 1,202.8192 | 0.182118 | -387.078996 | -387.069885 | -387.068941 | -387.11315 | 34.198 | COC1C2CC2C=C1C | COC1C(C)=CC2CC21 | false | CCC1C(C)CC2CC21 | C1=CC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
46,038 | 2.80128 | 1.42557 | 1.21483 | 3.6979 | 72.42 | -0.2565 | 0.0315 | 0.2879 | 1,082.1372 | 0.148896 | -439.085376 | -439.077472 | -439.076528 | -439.118387 | 29.774 | N=C1CCC(O1)C1CO1 | N=C1CCC(C2CO2)O1 | false | CC1CCC(C2CC2)C1 | N=C1CCC(C2CO2)O1 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
18,229 | 3.82897 | 1.82174 | 1.55385 | 2.6029 | 63.84 | -0.2386 | -0.0274 | 0.2112 | 841.6837 | 0.131102 | -383.731004 | -383.724021 | -383.723077 | -383.762677 | 25.999 | O=CC1COC2CC12 | O=CC1COC2CC12 | true | CCC1CCC2CC12 | C1CC2CC2O1 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
83,806 | 2.66599 | 1.84112 | 1.54748 | 3.7757 | 66.91 | -0.2299 | 0.0691 | 0.299 | 912.031 | 0.137324 | -458.916336 | -458.909317 | -458.908373 | -458.947438 | 28.476 | OC1C2OCC3OC3C12 | OC1C2OCC3OC3C12 | true | CC1C2CCC3CC3C12 | C1OC2CC2C2OC12 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
61,450 | 2.89063 | 1.02435 | 0.83403 | 4.7962 | 80.15 | -0.2279 | 0.0466 | 0.2745 | 1,420.79 | 0.182023 | -420.413977 | -420.404143 | -420.403199 | -420.449586 | 36.442 | CC(CC(N)=O)N1CC1 | CC(CC(N)=O)N1CC1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 128.175 | 34.8464 | -0.4341 | 2 | 1 |
127,657 | 3.63046 | 1.7772 | 1.20222 | 2.133 | 69.05 | -0.2373 | -0.012 | 0.2253 | 951.2586 | 0.10477 | -429.059139 | -429.052195 | -429.051251 | -429.092495 | 24.804 | CN1N=CN2N=CN=C12 | Cn1ncn2ncnc12 | false | CC1CCC2CCCC12 | c1nc2[nH]ncn2n1 | 123.119 | 29.753 | -0.5372 | 5 | 0 |
21,427 | 4.11621 | 2.1574 | 1.4155 | 2.8532 | 53.79 | -0.2932 | -0.1042 | 0.189 | 766.2826 | 0.061258 | -446.771668 | -446.765412 | -446.764468 | -446.803669 | 21.836 | N=C1OC(=O)NN=N1 | N=c1nn[nH]c(=O)o1 | false | CC1CCCC(C)C1 | N=c1nn[nH]c(=O)o1 | 114.064 | 20.7734 | -1.76263 | 5 | 2 |
55,627 | 2.32246 | 1.15665 | 0.9053 | 4.1658 | 65.84 | -0.2911 | -0.0195 | 0.2716 | 1,264.3241 | 0.086612 | -452.749741 | -452.740394 | -452.73945 | -452.785225 | 32.187 | NC(=O)OC(C#C)C#N | C#CC(C#N)OC(N)=O | false | CCC(CC)CC(C)C | 124.099 | 28.9024 | -0.39292 | 3 | 1 | |
65,355 | 3.23238 | 0.95735 | 0.9154 | 2.1033 | 79.88 | -0.2416 | 0.0307 | 0.2723 | 1,350.4694 | 0.145126 | -401.863584 | -401.854274 | -401.85333 | -401.898017 | 34.306 | CC1(NC1C1CO1)C#C | C#CC1(C)NC1C1CO1 | false | CCC1(C)CC1C1CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
123,993 | 4.62987 | 1.16185 | 0.9949 | 4.5302 | 74.3 | -0.2335 | -0.0668 | 0.1667 | 1,147.598 | 0.115298 | -412.966909 | -412.959857 | -412.958913 | -412.999043 | 26.121 | C1NC1C1=CN=NC=N1 | c1nncc(C2CN2)n1 | false | C1CCC(C2CC2)CC1 | c1nncc(C2CN2)n1 | 122.131 | 30.5707 | -0.4841 | 4 | 1 |
54,857 | 2.7462 | 1.60891 | 1.48231 | 3.7709 | 68.28 | -0.2449 | 0.0452 | 0.2902 | 960.1326 | 0.13789 | -455.157616 | -455.149899 | -455.148955 | -455.189814 | 29.651 | NC(=O)N1C2COCC12 | NC(=O)N1C2COCC21 | false | CC(C)C1C2CCCC21 | C1OCC2NC12 | 128.131 | 29.8174 | -0.8519 | 2 | 1 |
44,580 | 3.04891 | 1.6716 | 1.48746 | 4.4385 | 67.22 | -0.2462 | 0.0252 | 0.2714 | 915.4403 | 0.12661 | -437.896201 | -437.889496 | -437.888552 | -437.927349 | 26.679 | O=C1NC2C3OC3CC12 | O=C1NC2C1CC1OC12 | false | CC1CC2C1CC1CC12 | O=C1NC2C1CC1OC12 | 125.127 | 28.6987 | -0.7279 | 2 | 1 |
72,367 | 2.44374 | 1.736 | 1.47063 | 1.5785 | 72.73 | -0.2219 | -0.031 | 0.1909 | 967.2846 | 0.136192 | -418.028898 | -418.020885 | -418.019941 | -418.061518 | 30.413 | CC12NC=NC1CC2=O | CC12NC=NC1CC2=O | true | CC1CC2CCCC12C | O=C1CC2N=CNC12 | 124.143 | 33.4447 | -0.282 | 3 | 1 |
82,399 | 2.53734 | 1.61562 | 1.19592 | 3.6856 | 77.77 | -0.2284 | 0.0331 | 0.2616 | 1,089.8836 | 0.173565 | -403.181002 | -403.172769 | -403.171825 | -403.213837 | 32.233 | CC1C2CC2CNC1=O | CC1C(=O)NCC2CC21 | false | CC1CCC2CC2C1C | O=C1CC2CC2CN1 | 125.171 | 33.7707 | 0.3884 | 1 | 1 |
100,317 | 1.89113 | 1.5384 | 1.04619 | 1.8799 | 80.92 | -0.258 | 0.0684 | 0.3264 | 1,267.2749 | 0.204365 | -425.413734 | -425.403458 | -425.402514 | -425.448512 | 39.252 | CCC(O)(CO)C1CC1 | CCC(O)(CO)C1CC1 | true | CCC(C)(CC)C1CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
69,757 | 3.15304 | 1.5732 | 1.31943 | 3.7353 | 69.45 | -0.2596 | 0.0204 | 0.2801 | 988.5506 | 0.123666 | -437.831965 | -437.824604 | -437.82366 | -437.863635 | 28.719 | CC12OC1C1OC(=N)C21 | CC12OC1C1OC(=N)C12 | false | CC1CC2C3CC3(C)C12 | N=C1OC2C3OC3C12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
121,092 | 4.48525 | 0.74698 | 0.69454 | 1.659 | 90.18 | -0.2246 | 0.0244 | 0.2489 | 1,754.1473 | 0.204521 | -388.31172 | -388.301532 | -388.300588 | -388.347534 | 36.904 | CCCC1OCC(C)=C1 | CCCC1C=C(C)CO1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
85,799 | 2.54276 | 1.22073 | 1.19462 | 2.6151 | 77.39 | -0.2279 | 0.0129 | 0.2408 | 1,166.3719 | 0.134231 | -417.982174 | -417.972431 | -417.971487 | -418.016779 | 34.671 | CN1CC(N)(C#C)C1=O | C#CC1(N)CN(C)C1=O | false | CCC1(C)CC(C)C1C | O=C1CCN1 | 124.143 | 33.3884 | -1.2109 | 2 | 1 |
65,439 | 2.6128 | 1.16771 | 1.04242 | 6.5841 | 74.42 | -0.2649 | 0.0061 | 0.2709 | 1,207.4854 | 0.13498 | -418.035205 | -418.025841 | -418.024897 | -418.070024 | 33.237 | CC1(CC1NC=O)C#N | CC1(C#N)CC1NC=O | false | CCCC1CC1(C)CC | C1CC1 | 124.143 | 31.3247 | 0.03458 | 2 | 1 |
19,226 | 3.59596 | 1.97963 | 1.41947 | 5.4011 | 65.73 | -0.244 | -0.0184 | 0.2255 | 854.3125 | 0.107646 | -378.707803 | -378.700873 | -378.699929 | -378.739276 | 25.332 | N=CN1C2CC2C1=O | N=CN1C(=O)C2CC21 | false | CCC1C(C)C2CC12 | O=C1NC2CC12 | 110.116 | 27.5247 | -0.17583 | 2 | 1 |
80,430 | 2.50933 | 1.74688 | 1.30004 | 2.0086 | 69.85 | -0.2467 | 0.0576 | 0.3043 | 1,007.3635 | 0.160121 | -460.148398 | -460.140344 | -460.1394 | -460.180368 | 32.812 | OC1C2CC(O)(C2)C1O | OC1C2CC(O)(C2)C1O | true | CC1C2CC(C)(C2)C1C | C1CC2CC1C2 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
6,420 | 3.25821 | 1.22274 | 0.95047 | 2.9969 | 75.59 | -0.2442 | 0.0736 | 0.3179 | 1,299.6129 | 0.197725 | -387.342146 | -387.331912 | -387.330968 | -387.377341 | 36.946 | COC(C)CC(C)O | COC(C)CC(C)O | true | CCC(C)CC(C)C | 118.176 | 32.7688 | 0.7922 | 2 | 1 | |
48,245 | 2.62296 | 1.17881 | 0.85359 | 4.3434 | 73.67 | -0.2404 | -0.0419 | 0.1985 | 1,323.8213 | 0.144755 | -439.061205 | -439.051769 | -439.050825 | -439.097241 | 32.208 | O=CC(C=O)N1CCC1 | O=CC(C=O)N1CCC1 | true | CCC(CC)C1CCC1 | C1CNC1 | 127.143 | 32.106 | -0.5415 | 3 | 0 |
66,038 | 2.35181 | 1.37215 | 1.13689 | 3.6713 | 75.81 | -0.257 | 0.0031 | 0.2601 | 1,122.2118 | 0.12393 | -396.869557 | -396.86066 | -396.859715 | -396.903066 | 33.04 | NC1(CNC1C#C)C#N | C#CC1NCC1(N)C#N | false | CCC1CCC1(C)CC | C1CNC1 | 121.143 | 33.1551 | -1.18752 | 3 | 2 |
32,035 | 2.81967 | 1.47669 | 0.97513 | 3.0907 | 79.85 | -0.1959 | -0.031 | 0.1649 | 1,161.777 | 0.124628 | -437.916695 | -437.908597 | -437.907652 | -437.949726 | 29.981 | COC1=CC=CC(=N)O1 | COc1cccc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 125.127 | 31.1147 | 0.76767 | 3 | 1 |
67,030 | 2.19642 | 2.14486 | 1.64603 | 2.0729 | 72.41 | -0.2266 | 0.0026 | 0.2292 | 908.7962 | 0.134876 | -421.78261 | -421.774988 | -421.774044 | -421.814012 | 30.915 | CC12OC3C(C=C1)C23O | CC12C=CC3C(O1)C32O | false | CC12CCC3C(C1)C32C | C1=CC2C3OC1C23 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
129,283 | 3.45393 | 1.3733 | 0.98261 | 1.3632 | 80.16 | -0.2717 | -0.0913 | 0.1804 | 1,113.3718 | 0.101808 | -432.821833 | -432.814354 | -432.81341 | -432.855119 | 27.463 | N=C1ON=CC(=N)C=C1 | N=c1ccc(=N)onc1 | false | CC1CCCC(C)CC1 | N=c1ccc(=N)onc1 | 123.115 | 28.2124 | -0.36646 | 4 | 2 |
76,236 | 2.67436 | 1.34129 | 1.09777 | 0.2963 | 91.56 | -0.2253 | 0.0343 | 0.2596 | 1,243.4084 | 0.205686 | -351.167474 | -351.158208 | -351.157264 | -351.201124 | 36.243 | CC1C(C)=CCC11CC1 | CC1=CCC2(CC2)C1C | false | CC1CCC2(CC2)C1C | C1=CCC2(C1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
122,765 | 5.50805 | 0.5601 | 0.5149 | 1.8299 | 80.99 | -0.2557 | -0.0585 | 0.1973 | 2,098.4648 | 0.15488 | -422.999749 | -422.989014 | -422.98807 | -423.037182 | 36.558 | CCOCCC(=O)C#C | C#CC(=O)CCOCC | false | CCCCCC(C)CC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
105,582 | 1.88587 | 1.65405 | 1.2801 | 3.2414 | 75.11 | -0.244 | -0.0391 | 0.2049 | 1,087.1141 | 0.133376 | -421.792588 | -421.783422 | -421.782478 | -421.826637 | 33.805 | OCC1(CCC1=O)C#C | C#CC1(CO)CCC1=O | false | CCC1(CC)CCC1C | O=C1CCC1 | 124.139 | 32.5928 | -0.0388 | 2 | 1 |
53,429 | 2.66733 | 1.07534 | 0.8989 | 2.2048 | 77.32 | -0.237 | -0.0275 | 0.2096 | 1,358.0394 | 0.134399 | -421.820087 | -421.81085 | -421.809905 | -421.856699 | 31.955 | CC#CC1OCCC1=O | CC#CC1OCCC1=O | true | CCCC1CCCC1C | O=C1CCOC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
46,596 | 2.75304 | 1.8493 | 1.45772 | 4.9686 | 67.86 | -0.2417 | 0.014 | 0.2557 | 917.214 | 0.126244 | -437.858275 | -437.851299 | -437.850355 | -437.889546 | 27.517 | O=C1NCC23CC12OC3 | O=C1NCC23COC12C3 | false | CC1CCC23CCC12C3 | O=C1NCC23COC12C3 | 125.127 | 28.7427 | -0.7247 | 2 | 1 |
43,291 | 2.41597 | 1.78009 | 1.48672 | 4.209 | 73.42 | -0.2514 | -0.0615 | 0.19 | 926.0642 | 0.100639 | -399.515662 | -399.508377 | -399.507433 | -399.547469 | 27.911 | O=C1C=CC2C(C#C)N12 | C#CC1C2C=CC(=O)N12 | false | CCC1C2CCC(C)C12 | O=C1C=CC2CN12 | 119.123 | 32.395 | -0.2312 | 1 | 0 |
61,110 | 2.43221 | 1.2636 | 1.02988 | 4.8326 | 73.76 | -0.2856 | -0.0115 | 0.2741 | 1,167.9309 | 0.096215 | -399.47347 | -399.463751 | -399.462807 | -399.508008 | 34.773 | OC(C#C)(C#C)CC#N | C#CC(O)(C#C)CC#N | false | CCCC(C)(CC)CC | 119.123 | 32.8458 | -0.10242 | 2 | 1 | |
115,546 | 2.45511 | 1.14082 | 1.05865 | 5.0884 | 76.68 | -0.2411 | 0.0081 | 0.2492 | 1,270.0868 | 0.157909 | -419.188626 | -419.178793 | -419.177849 | -419.22404 | 34.874 | CNC1COC1(C)C#N | CNC1COC1(C)C#N | true | CCC1CCC1(C)CC | C1COC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
85,698 | 2.56785 | 1.4055 | 1.06385 | 4.5475 | 80.9 | -0.2189 | 0.028 | 0.247 | 1,177.1957 | 0.158844 | -382.042252 | -382.033434 | -382.03249 | -382.075851 | 33.016 | CN1CC(C#N)C11CC1 | CN1CC(C#N)C12CC2 | false | CCC1CC(C)C12CC2 | C1CC2(CC2)N1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
9,720 | 2.65584 | 1.90137 | 1.58798 | 0.5855 | 79.44 | -0.2555 | 0.0579 | 0.3134 | 948.4715 | 0.177072 | -311.8587 | -311.850176 | -311.849231 | -311.891492 | 32.592 | CC1(CCCC1)C#C | C#CC1(C)CCCC1 | false | CCC1(C)CCCC1 | C1CCCC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
56,753 | 2.88619 | 1.31985 | 1.09226 | 3.5073 | 76.09 | -0.2917 | 0.0106 | 0.3023 | 1,137.7526 | 0.1482 | -401.905119 | -401.896887 | -401.895943 | -401.938351 | 31.213 | OC(C#N)C12CC(C1)C2 | N#CC(O)C12CC(C1)C2 | false | CCC(C)C12CC(C1)C2 | C1C2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
86,666 | 2.59046 | 1.19038 | 1.03492 | 2.5839 | 73.13 | -0.2442 | -0.0256 | 0.2185 | 1,217.8096 | 0.15562 | -460.158458 | -460.148456 | -460.147512 | -460.193483 | 36.438 | CC1(O)C(O)CC1C=O | CC1(O)C(O)CC1C=O | true | CCC1CC(C)C1(C)C | C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
122,846 | 4.35374 | 0.62658 | 0.56238 | 3.7062 | 79.1 | -0.2351 | 0.0695 | 0.3046 | 2,003.784 | 0.181065 | -457.570813 | -457.559524 | -457.55858 | -457.609276 | 37.981 | CNC(=O)NCCOC | CNC(=O)NCCOC | true | CCCCCC(C)CC | 132.163 | 34.3344 | -0.4382 | 2 | 2 | |
68,584 | 2.03931 | 1.80371 | 1.54177 | 1.2111 | 84.44 | -0.2488 | 0.0753 | 0.3241 | 1,058.2477 | 0.206187 | -388.287301 | -388.278278 | -388.277334 | -388.32003 | 36.559 | CC1(C)C2CC1(O)CC2 | CC1(C)C2CCC1(O)C2 | false | CC12CCC(C1)C2(C)C | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
72,866 | 3.13719 | 1.24905 | 1.05959 | 3.1844 | 69.24 | -0.2667 | 0.0133 | 0.28 | 1,125.5987 | 0.124077 | -437.858764 | -437.850814 | -437.849869 | -437.891665 | 29.881 | OC12COC1C(C2)C#N | N#CC1CC2(O)COC12 | false | CCC1CC2(C)CCC12 | C1CC2OCC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
52,317 | 2.61381 | 1.37023 | 1.16785 | 2.4358 | 69.12 | -0.249 | 0.0253 | 0.2743 | 1,116.906 | 0.148035 | -476.212366 | -476.203737 | -476.202793 | -476.246908 | 30.522 | N=COCC1OCCO1 | N=COCC1OCCO1 | true | CCCCC1CCCC1 | C1COCO1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
75,325 | 2.42956 | 1.64915 | 1.38929 | 3.2778 | 77.59 | -0.2271 | -0.0134 | 0.2137 | 1,024.991 | 0.149112 | -401.951281 | -401.943634 | -401.942689 | -401.983201 | 30.043 | CC1=CCC2NC1C2=O | CC1=CCC2NC1C2=O | true | CC1CCC2CC1C2C | O=C1C2C=CCC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
4,581 | 5.57257 | 1.46926 | 1.16579 | 2.1793 | 77.6 | -0.1714 | 0.0103 | 0.1817 | 994.9633 | 0.133402 | -342.850115 | -342.84277 | -342.841826 | -342.881105 | 29.064 | NC1=CC=C(N)C=C1 | Nc1ccc(N)cc1 | false | CC1CCC(C)CC1 | c1ccccc1 | 108.144 | 35.2668 | 0.851 | 2 | 2 |
69,344 | 2.69539 | 1.39238 | 1.11969 | 4.7861 | 80.1 | -0.2458 | 0.0297 | 0.2755 | 1,156.554 | 0.158513 | -382.049605 | -382.040706 | -382.039762 | -382.082649 | 34.22 | CC12CC1C(C)(N2)C#N | CC1(C#N)NC2(C)CC12 | false | CCC1(C)CC2(C)CC12 | C1NC2CC12 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
112,441 | 2.54755 | 1.21193 | 0.93324 | 2.5427 | 78.91 | -0.2362 | -0.0162 | 0.22 | 1,316.4162 | 0.181171 | -424.254553 | -424.245029 | -424.244085 | -424.289173 | 35.214 | COC1CC(=O)CC1C | COC1CC(=O)CC1C | true | CCC1CC(C)CC1C | O=C1CCCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
35,995 | 6.11163 | 0.53325 | 0.52011 | 1.5109 | 83.32 | -0.2508 | 0.0388 | 0.2896 | 2,080.901 | 0.132922 | -384.598031 | -384.58829 | -384.587345 | -384.635132 | 33.917 | C#CCC#CCC1CO1 | C#CCC#CCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
61,211 | 4.47949 | 0.80305 | 0.76353 | 1.8658 | 71.59 | -0.2591 | -0.0465 | 0.2126 | 1,472.7429 | 0.132029 | -458.931376 | -458.921554 | -458.92061 | -458.966571 | 35.306 | OC(CC#C)C(O)C=O | C#CCC(O)C(O)C=O | false | CCCC(C)C(C)CC | 128.127 | 31.5276 | -1.0696 | 3 | 2 | |
15,997 | 3.73667 | 1.48371 | 1.21644 | 2.1598 | 67.98 | -0.2247 | 0.0676 | 0.2923 | 1,022.5387 | 0.152847 | -384.894491 | -384.886284 | -384.885339 | -384.927555 | 30.152 | OCC1COC11CC1 | OCC1COC12CC2 | false | CCC1CCC12CC2 | C1CC2(CC2)O1 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
35,678 | 4.53225 | 0.90866 | 0.80177 | 1.3842 | 74.12 | -0.272 | 0.0005 | 0.2725 | 1,348.3756 | 0.126878 | -396.95473 | -396.946487 | -396.945543 | -396.989604 | 29.562 | N#CC1CNC(C1)C#N | N#CC1CNC(C#N)C1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
105,724 | 2.41015 | 1.46468 | 1.1828 | 3.4218 | 69.24 | -0.2495 | -0.0128 | 0.2367 | 1,079.5246 | 0.125873 | -434.080289 | -434.071869 | -434.070925 | -434.113815 | 30.398 | NCC1(COC=N1)C#N | N#CC1(CN)COC=N1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 125.131 | 31.8424 | -0.73402 | 4 | 1 |
43,431 | 3.34897 | 1.285 | 0.92867 | 1.3351 | 79.7 | -0.2645 | -0.093 | 0.1715 | 1,152.1313 | 0.089604 | -415.63272 | -415.625049 | -415.624105 | -415.664984 | 28.785 | N=C1NC(=O)C=C1C#C | C#CC1=CC(=O)NC1=N | false | CCC1CC(C)CC1C | N=C1C=CC(=O)N1 | 120.111 | 32.7854 | -0.34693 | 2 | 2 |
109,146 | 3.51683 | 0.91743 | 0.87544 | 1.4775 | 87.87 | -0.2234 | 0.0367 | 0.26 | 1,469.325 | 0.204513 | -388.309558 | -388.299543 | -388.298598 | -388.344243 | 38.025 | CC1(C)CC=C(CO)C1 | CC1(C)CC=C(CO)C1 | true | CCC1CCC(C)(C)C1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
100,513 | 2.64082 | 1.10363 | 0.85229 | 2.8415 | 70.14 | -0.255 | -0.0771 | 0.1778 | 1,366.7883 | 0.145312 | -476.275101 | -476.264919 | -476.263974 | -476.310682 | 36.352 | CCC(O)C(=O)C(N)=O | CCC(O)C(=O)C(N)=O | true | CCC(C)C(C)C(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
18,874 | 4.04615 | 2.09102 | 1.76321 | 2.446 | 66.48 | -0.2343 | 0.0723 | 0.3066 | 784.6922 | 0.144514 | -363.818305 | -363.811939 | -363.810995 | -363.848448 | 25.806 | OC1C2C3C1CCN23 | OC1C2CCN3C1C23 | false | CC1C2CCC3C1C23 | C1CN2C3CC1C32 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
53,565 | 4.54692 | 0.74181 | 0.71185 | 1.9068 | 84.3 | -0.233 | 0.0577 | 0.2907 | 1,649.5995 | 0.15796 | -385.791353 | -385.782299 | -385.781354 | -385.827272 | 32.611 | CC#CCC1C2CC1O2 | CC#CCC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
83,963 | 2.29385 | 1.94289 | 1.8288 | 1.7021 | 73.83 | -0.2535 | -0.0092 | 0.2443 | 913.4033 | 0.161841 | -423.024441 | -423.017186 | -423.016241 | -423.055686 | 29.553 | CC1C2OCOC1C=C2 | CC1C2C=CC1OCO2 | false | CC1C2CCCC1CC2 | C1=CC2CC1OCO2 | 126.155 | 32.917 | 0.9338 | 2 | 0 |
82,364 | 2.72235 | 1.47133 | 1.07079 | 5.0963 | 76.57 | -0.2344 | 0.0304 | 0.2647 | 1,138.5638 | 0.16099 | -419.218338 | -419.210078 | -419.209134 | -419.25158 | 31.193 | CC1C2NC2CN1C=O | CC1C2NC2CN1C=O | true | CCC1CC2CC2C1C | C1NCC2NC12 | 126.159 | 32.9437 | -0.8127 | 2 | 1 |
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