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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
60,101 | 3.40259 | 0.9167 | 0.86341 | 0.2443 | 93.11 | -0.2407 | 0.0806 | 0.3213 | 1,522.1298 | 0.228664 | -352.340062 | -352.330206 | -352.329262 | -352.374864 | 38.025 | CC(C)CC12CC1CC2 | CC(C)CC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
115,423 | 4.46188 | 0.92783 | 0.86463 | 3.7833 | 73.08 | -0.2772 | 0.0295 | 0.3067 | 1,352.1861 | 0.148134 | -439.103254 | -439.094354 | -439.09341 | -439.137701 | 31.51 | COC1CC(CO1)C#N | COC1CC(C#N)CO1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 127.143 | 30.469 | 0.51898 | 3 | 0 |
31,506 | 3.10511 | 1.03563 | 0.8312 | 0.8749 | 88.39 | -0.1832 | 0.0548 | 0.238 | 1,467.4127 | 0.182682 | -383.318659 | -383.30835 | -383.307406 | -383.354499 | 37.253 | CCC1=CC(C)=C(N)N1 | CCc1cc(C)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
60,501 | 3.06414 | 1.00771 | 0.89669 | 3.4893 | 79.07 | -0.2447 | -0.0624 | 0.1823 | 1,345.1068 | 0.145149 | -401.89658 | -401.886856 | -401.885912 | -401.932203 | 34.662 | CC(C1CN1)C(=O)C#C | C#CC(=O)C(C)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 123.155 | 34.7947 | -0.2034 | 2 | 1 |
133,648 | 3.28723 | 0.69326 | 0.65217 | 3.3409 | 66.79 | -0.2875 | 0.0148 | 0.3023 | 1,719.3194 | 0.118492 | -532.233086 | -532.223302 | -532.222358 | -532.270551 | 33.864 | CC(C)C#CC(F)(F)F | CC(C)C#CC(F)(F)F | true | CC(C)CCC(C)(C)C | 136.116 | 28.669 | 2.2081 | 0 | 0 | |
101,824 | 2.87076 | 0.69233 | 0.58403 | 1.0056 | 93.86 | -0.2478 | 0.0853 | 0.3331 | 2,046.7216 | 0.248852 | -390.700017 | -390.687822 | -390.686877 | -390.738425 | 43.686 | COC(C)CCC(C)C | COC(C)CCC(C)C | true | CCC(C)CCC(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
18,057 | 3.51321 | 2.11614 | 1.56675 | 2.5453 | 67.08 | -0.2399 | 0.0824 | 0.3222 | 846.5497 | 0.156644 | -384.922137 | -384.915489 | -384.914545 | -384.953021 | 25.912 | C1OC2COCCC12 | C1CC2COC2CO1 | false | C1CCC2CCC2C1 | C1CC2COC2CO1 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
11,115 | 6.22858 | 1.00414 | 0.95744 | 3.7111 | 74.08 | -0.2341 | 0.0242 | 0.2583 | 1,240.2915 | 0.154218 | -343.977789 | -343.969527 | -343.968583 | -344.010838 | 29.822 | CCN1CC(C1)C#N | CCN1CC(C#N)C1 | false | CCC1CC(CC)C1 | C1CNC1 | 110.16 | 31.217 | 0.46168 | 2 | 0 |
775 | 9.67134 | 4.03934 | 2.8493 | 5.0233 | 36.38 | -0.2655 | -0.0128 | 0.2527 | 409.3135 | 0.05129 | -337.302324 | -337.297902 | -337.296958 | -337.330027 | 15.501 | O=C1NC=NO1 | O=c1[nH]cno1 | false | CC1CCCC1 | O=c1[nH]cno1 | 86.05 | 17.1237 | -0.6371 | 3 | 1 |
81,968 | 2.55855 | 1.61673 | 1.27757 | 3.3605 | 73.53 | -0.2401 | 0.0645 | 0.3047 | 1,058.3512 | 0.17298 | -440.274133 | -440.265988 | -440.265044 | -440.306306 | 32.803 | CC1C2NC2C(O)C1O | CC1C(O)C(O)C2NC12 | false | CC1C(C)C2CC2C1C | C1CC2NC2C1 | 129.159 | 31.8893 | -1.3017 | 3 | 3 |
122,220 | 4.3696 | 0.73391 | 0.67247 | 2.4369 | 86.95 | -0.2341 | 0.0811 | 0.3152 | 1,797.3428 | 0.216057 | -405.523706 | -405.512867 | -405.511923 | -405.560307 | 39.005 | CCOCC1(CC)CN1 | CCOCC1(CC)CN1 | true | CCCCC1(CC)CC1 | C1CN1 | 129.203 | 37.5177 | 0.7749 | 2 | 1 |
29,375 | 4.74453 | 0.87316 | 0.82839 | 1.1267 | 81.63 | -0.2157 | 0.0186 | 0.2343 | 1,431.4425 | 0.134605 | -384.691088 | -384.682192 | -384.681248 | -384.725445 | 32.502 | CC1=COC(CC#C)=C1 | C#CCc1cc(C)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 120.151 | 35.982 | 1.76372 | 1 | 0 |
107,701 | 3.29346 | 1.27418 | 1.10394 | 1.4204 | 82.94 | -0.251 | 0.0817 | 0.3326 | 1,189.6706 | 0.181993 | -387.024653 | -387.016084 | -387.01514 | -387.057487 | 33.951 | CCC12CC3(O)C1CC23 | CCC12CC3(O)C1CC32 | false | CCC12CC3(C)C1CC32 | C1C2C3CC2C13 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
70,976 | 3.45305 | 1.28798 | 1.10001 | 2.9361 | 80.84 | -0.2469 | -0.0277 | 0.2191 | 1,147.3113 | 0.158578 | -385.855515 | -385.847369 | -385.846425 | -385.888235 | 31.516 | CC12CC3(CC1C23)C=O | CC12CC3(C=O)CC1C32 | false | CCC12CC3C1C3(C)C2 | C1C2CC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
92,559 | 2.72327 | 1.73094 | 1.6152 | 0.394 | 77.32 | -0.2282 | 0.0788 | 0.307 | 963.3486 | 0.173621 | -403.135784 | -403.128492 | -403.127548 | -403.167274 | 29.649 | CC1OC2CCN3C1C23 | CC1OC2CCN3C1C23 | true | CC1CC2CCC3C1C23 | C1CN2C3COC1C32 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
53,992 | 1.83599 | 1.60247 | 1.28114 | 4.9265 | 64.46 | -0.2639 | -0.0651 | 0.1989 | 1,055.4306 | 0.09874 | -470.019619 | -470.010415 | -470.009471 | -470.054032 | 32.979 | NC(=N)C(O)(C=O)C#N | N#CC(O)(C=O)C(=N)N | false | CCC(C)(CC)C(C)C | 127.103 | 28.5409 | -1.62405 | 4 | 3 | |
57,280 | 2.61029 | 1.27986 | 1.07703 | 2.456 | 75.02 | -0.2557 | 0.027 | 0.2828 | 1,182.0188 | 0.158903 | -419.189923 | -419.18041 | -419.179466 | -419.224688 | 34.567 | CC(N)(C#N)C1COC1 | CC(N)(C#N)C1COC1 | true | CCC(C)(C)C1CCC1 | C1COC1 | 126.159 | 32.5144 | -0.12622 | 3 | 1 |
27,492 | 2.12794 | 1.97398 | 1.03056 | 3.1597 | 63.93 | -0.2956 | -0.0701 | 0.2255 | 1,068.2007 | 0.08844 | -489.949174 | -489.941361 | -489.940416 | -489.982486 | 27.467 | CC1=NC(=O)OC(=N)O1 | Cc1nc(=O)oc(=N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ocnc(=O)o1 | 128.087 | 25.6307 | -0.58431 | 5 | 1 |
124,171 | 6.87762 | 0.72643 | 0.66246 | 3.1155 | 85.96 | -0.241 | -0.0231 | 0.2179 | 1,684.03 | 0.12278 | -400.735616 | -400.726385 | -400.725441 | -400.773025 | 31.51 | CC#CC1=NOC(C)=C1 | CC#Cc1cc(C)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 121.139 | 33.792 | 1.35442 | 2 | 0 |
101,878 | 3.4568 | 0.61692 | 0.54291 | 4.8165 | 84.3 | -0.2604 | 0.0403 | 0.3007 | 2,028.6357 | 0.191897 | -404.365991 | -404.354913 | -404.353969 | -404.403512 | 38.373 | COC(C)CCCC#N | COC(C)CCCC#N | true | CCCCCC(C)CC | 127.187 | 35.935 | 1.71518 | 2 | 0 | |
31,515 | 3.12464 | 1.08273 | 0.85395 | 1.6085 | 81.11 | -0.1876 | 0.0276 | 0.2152 | 1,392.5542 | 0.157566 | -423.068667 | -423.05879 | -423.057846 | -423.103964 | 35.164 | CCC1=CC(O)=C(C)O1 | CCc1cc(O)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 126.155 | 34.4878 | 1.85602 | 2 | 1 |
42,622 | 2.78343 | 1.90112 | 1.37076 | 5.2295 | 69.04 | -0.2262 | -0.077 | 0.1492 | 916.8038 | 0.114022 | -420.62832 | -420.621695 | -420.62075 | -420.65941 | 26.206 | O=C1C2C3CC(C23)C1=O | O=C1C(=O)C2C3CC1C32 | false | CC1C(C)C2C3CC1C32 | O=C1C(=O)C2C3CC1C32 | 122.123 | 28.591 | 0.0203 | 2 | 0 |
109,425 | 2.28147 | 1.30181 | 1.03843 | 3.5208 | 78.78 | -0.2467 | -0.0266 | 0.2201 | 1,258.5696 | 0.180256 | -424.239402 | -424.229607 | -424.228663 | -424.273833 | 36.935 | CC1(C)CC(=O)C1CO | CC1(C)CC(=O)C1CO | true | CCC1C(C)CC1(C)C | O=C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
87,881 | 2.98412 | 1.2389 | 1.21798 | 1.6274 | 82.04 | -0.2287 | 0.0739 | 0.3026 | 1,159.4411 | 0.182297 | -387.03996 | -387.03124 | -387.030295 | -387.073974 | 33.399 | OC1CC11CC2CCC12 | OC1CC12CC1CCC12 | false | CC1CC12CC1CCC12 | C1CC2C1CC21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
7,784 | 3.06175 | 1.81441 | 1.21576 | 3.9383 | 72.4 | -0.2337 | 0.0336 | 0.2673 | 1,014.2542 | 0.167699 | -365.124863 | -365.117052 | -365.116108 | -365.157009 | 29.904 | CC1CCCC(=O)N1 | CC1CCCC(=O)N1 | true | CC1CCCC(C)C1 | O=C1CCCCN1 | 113.16 | 31.4557 | 0.675 | 1 | 1 |
22,682 | 2.8249 | 0.89058 | 0.75031 | 0.6209 | 86.12 | -0.2386 | 0.0153 | 0.2539 | 1,594.0981 | 0.192658 | -404.302138 | -404.291851 | -404.290906 | -404.338313 | 37.676 | CCC(CC1CC1)=NO | CCC(CC1CC1)=NO | true | CCC(CC)CC1CC1 | C1CC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
127,724 | 3.32802 | 1.3991 | 0.99717 | 1.127 | 76.36 | -0.2509 | -0.0694 | 0.1815 | 1,156.0723 | 0.124087 | -434.08598 | -434.077632 | -434.076688 | -434.119056 | 30.263 | CN1N=NC(C)=CC1=O | Cc1cc(=O)n(C)nn1 | false | CC1CCC(C)C(C)C1 | O=c1ccnn[nH]1 | 125.131 | 32.01 | -0.51628 | 4 | 0 |
65,203 | 3.02145 | 1.38066 | 1.22389 | 1.5246 | 81.3 | -0.2244 | 0.0765 | 0.3009 | 1,121.0293 | 0.183585 | -383.19742 | -383.189007 | -383.188062 | -383.230247 | 33.103 | CC1(CN1)C1CC2CN12 | CC1(C2CC3CN32)CN1 | false | CC1(C2CC3CC32)CC1 | C1NC1C1CC2CN21 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
97,933 | 6.11939 | 0.52378 | 0.5091 | 2.8713 | 82.09 | -0.2509 | 0.0327 | 0.2836 | 2,161.6673 | 0.156419 | -422.970624 | -422.960153 | -422.959209 | -423.008657 | 35.948 | CC1OC1CC#CCO | CC1OC1CC#CCO | true | CCCCCC1CC1C | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
127,891 | 2.53361 | 1.64145 | 1.00839 | 1.9211 | 80.31 | -0.2296 | -0.0596 | 0.17 | 1,139.8664 | 0.123746 | -430.200154 | -430.191367 | -430.190423 | -430.234855 | 30.913 | CN=C1N=NNN=C1C | CN=c1nn[nH]nc1C | false | CCC1CCCCC1C | N=c1cn[nH]nn1 | 125.135 | 30.4017 | -0.96138 | 4 | 1 |
28,062 | 4.84487 | 0.93274 | 0.78598 | 3.4856 | 72.44 | -0.2259 | -0.0046 | 0.2213 | 1,388.3637 | 0.112228 | -453.977791 | -453.969292 | -453.968348 | -454.012624 | 29.325 | CC1=NC(OC=N)=CO1 | Cc1nc(OC=N)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.115 | 30.6517 | 0.96889 | 4 | 1 |
56,404 | 4.04573 | 0.67371 | 0.61151 | 3.218 | 80.96 | -0.2508 | -0.0037 | 0.2471 | 1,772.4838 | 0.124546 | -396.86547 | -396.856042 | -396.855098 | -396.90195 | 32.647 | NC(C#N)C#CC1CN1 | N#CC(N)C#CC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 121.143 | 33.1551 | -1.18752 | 3 | 2 |
53,854 | 4.21907 | 0.8256 | 0.69642 | 4.1067 | 64.84 | -0.2713 | -0.0898 | 0.1815 | 1,512.6316 | 0.097425 | -473.867818 | -473.858245 | -473.857301 | -473.904657 | 31.396 | CC(=O)C(=O)OCC#N | CC(=O)C(=O)OCC#N | true | CCCCC(C)C(C)C | 127.099 | 27.253 | -0.35782 | 4 | 0 | |
8,940 | 3.93596 | 1.16745 | 0.97405 | 2.3147 | 65.26 | -0.2617 | -0.0365 | 0.2252 | 1,202.7265 | 0.150709 | -422.085581 | -422.076166 | -422.075221 | -422.119817 | 33.543 | CCC(O)C(O)C=O | CCC(O)C(O)C=O | true | CCC(C)C(C)CC | 118.132 | 28.3686 | -0.6829 | 3 | 2 | |
62,130 | 4.87156 | 0.73607 | 0.6751 | 4.0384 | 70.2 | -0.264 | 0.0105 | 0.2744 | 1,613.6328 | 0.146047 | -476.201508 | -476.19193 | -476.190985 | -476.237059 | 33.487 | OC(COC=O)C1CN1 | O=COCC(O)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 131.131 | 29.8135 | -1.5079 | 4 | 2 |
475 | 3.88714 | 3.62397 | 2.64105 | 1.3293 | 60.42 | -0.2104 | 0.0826 | 0.293 | 607.6457 | 0.153308 | -251.727102 | -251.719552 | -251.718607 | -251.758017 | 26.797 | CC1C(C)N1C | CC1C(C)N1C | true | CC1C(C)C1C | C1CN1 | 85.15 | 26.687 | 0.7088 | 1 | 0 |
64,495 | 3.43536 | 1.31437 | 1.14648 | 2.2953 | 75.36 | -0.2403 | 0.0812 | 0.3215 | 1,114.5522 | 0.158486 | -422.924199 | -422.91623 | -422.915286 | -422.956691 | 31.3 | CC1(C2CO2)C2CC1O2 | CC1(C2CO2)C2CC1O2 | true | CC1(C2CC2)C2CC1C2 | C1OC1C1C2CC1O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
77,845 | 2.15037 | 1.62287 | 1.51309 | 4.9035 | 69.32 | -0.2677 | -0.0402 | 0.2275 | 978.5104 | 0.111998 | -416.794901 | -416.786831 | -416.785887 | -416.827645 | 29.437 | CC1C2C(C#N)N2C1=O | CC1C(=O)N2C(C#N)C12 | false | CCC1C2C(C)C(C)C12 | O=C1CC2CN12 | 122.127 | 29.199 | -0.26092 | 2 | 0 |
17,162 | 4.31211 | 1.90315 | 1.54935 | 2.218 | 62.26 | -0.2378 | -0.0365 | 0.2013 | 799.5056 | 0.106316 | -382.446498 | -382.440143 | -382.439199 | -382.477252 | 23.994 | O=CC12CC3C1OC23 | O=CC12CC3C1OC32 | false | CCC12CC3C1CC32 | C1C2C3OC2C13 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
113,448 | 3.08543 | 0.9754 | 0.85386 | 1.6674 | 79.74 | -0.2345 | 0.0726 | 0.3071 | 1,422.8302 | 0.180812 | -424.180823 | -424.171324 | -424.17038 | -424.21533 | 35.607 | COC1CC11CC(O)C1 | COC1CC12CC(O)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
92,636 | 2.985 | 1.38926 | 1.07946 | 1.254 | 85.3 | -0.233 | 0.0181 | 0.2511 | 1,187.9256 | 0.183973 | -387.084046 | -387.075824 | -387.07488 | -387.116622 | 32.436 | CC1CC2OCCC=C12 | CC1CC2OCCC=C12 | true | CC1CC2CCCCC12 | C1=C2CCC2OCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
31,183 | 2.74402 | 1.34086 | 0.90598 | 8.8247 | 73.07 | -0.2214 | -0.0214 | 0.2001 | 1,214.7001 | 0.112756 | -453.975466 | -453.967109 | -453.966165 | -454.0093 | 29.445 | COC1=C(C=O)N=CN1 | COc1[nH]cnc1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.115 | 30.5272 | 0.2308 | 3 | 1 |
56,561 | 2.94279 | 1.16691 | 0.8684 | 4.9783 | 62.76 | -0.2808 | -0.0114 | 0.2694 | 1,238.2081 | 0.111394 | -491.117408 | -491.108165 | -491.107221 | -491.151765 | 33.419 | NC(=O)C(O)C(O)C#N | N#CC(O)C(O)C(N)=O | false | CCC(C)C(C)C(C)C | 130.103 | 26.821 | -2.28292 | 4 | 3 | |
95,849 | 2.40692 | 1.33399 | 1.09188 | 3.616 | 78.57 | -0.2751 | 0.0202 | 0.2953 | 1,202.8257 | 0.172368 | -403.178501 | -403.16988 | -403.168936 | -403.211628 | 32.932 | CC1CCOC(C1)C#N | CC1CCOC(C#N)C1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
47,262 | 2.48338 | 1.82415 | 1.17579 | 5.2525 | 66.05 | -0.2425 | -0.0618 | 0.1807 | 996.6536 | 0.101783 | -473.864414 | -473.856741 | -473.855797 | -473.897204 | 27.822 | O=C1NC=CCOC1=O | O=C1NC=CCOC1=O | true | CC1CCCCCC1C | O=C1NC=CCOC1=O | 127.099 | 28.2417 | -0.8269 | 3 | 1 |
1,339 | 5.14634 | 1.60687 | 1.44815 | 1.7349 | 68.2 | -0.254 | 0.0918 | 0.3458 | 941.7371 | 0.169115 | -310.918822 | -310.910141 | -310.909196 | -310.951581 | 31.338 | CCC1OC1(C)C | CCC1OC1(C)C | true | CCC1CC1(C)C | C1CO1 | 100.161 | 29.243 | 1.5738 | 1 | 0 |
77,705 | 3.06234 | 1.3121 | 1.09654 | 0.8041 | 76.2 | -0.2444 | 0.0548 | 0.2992 | 1,152.4774 | 0.157878 | -422.972094 | -422.963475 | -422.962531 | -423.005259 | 33.08 | OC1C2(CC2)CC11CO1 | OC1C2(CC2)CC12CO2 | false | CC1C2(CC2)CC12CC2 | C1CC12CC1(CO1)C2 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
34,484 | 3.77489 | 1.5165 | 1.25195 | 4.1705 | 80.48 | -0.2341 | -0.0826 | 0.1515 | 967.2566 | 0.113987 | -379.566292 | -379.559567 | -379.558623 | -379.597386 | 26.501 | N#CC1=C2CN3C(C1)C23 | N#CC1=C2CN3C(C1)C23 | true | CCC1CC2C3CC1C23 | C1=C2CN3C(C1)C23 | 118.139 | 31.538 | 0.27668 | 2 | 0 |
33,911 | 3.97042 | 1.28167 | 1.16837 | 3.5569 | 77.98 | -0.2485 | 0.0053 | 0.2538 | 1,072.2057 | 0.137929 | -380.817057 | -380.809871 | -380.808927 | -380.848622 | 28.542 | N#CC12NC1C1CCC21 | N#CC12NC1C1CCC12 | false | CCC12CC1C1CCC12 | C1CC2C1C1NC21 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
99,423 | 1.76748 | 1.52703 | 1.33483 | 2.8937 | 69.32 | -0.3166 | -0.0518 | 0.2648 | 1,072.1786 | 0.085405 | -415.55129 | -415.541839 | -415.540894 | -415.585597 | 32.547 | COC(C#C)(C#N)C#N | C#CC(C#N)(C#N)OC | false | CCC(CC)(CC)CC | 120.111 | 29.799 | 0.05196 | 3 | 0 | |
51,632 | 4.57578 | 0.94811 | 0.91852 | 3.8879 | 75.98 | -0.2427 | -0.0181 | 0.2247 | 1,310.8928 | 0.159795 | -423.011774 | -423.003889 | -423.002945 | -423.045197 | 30.017 | O=CCC1OC2CC1C2 | O=CCC1OC2CC1C2 | true | CCCC1CC2CC1C2 | C1OC2CC1C2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
9,384 | 4.75998 | 0.86125 | 0.76505 | 4.6172 | 73.55 | -0.2763 | 0.0204 | 0.2968 | 1,505.8674 | 0.163082 | -365.073471 | -365.063628 | -365.062684 | -365.109244 | 33.687 | CCCOC(C)C#N | CCCOC(C)C#N | true | CCCCC(C)CC | 113.16 | 31.318 | 1.32508 | 2 | 0 | |
73,872 | 2.20196 | 1.50807 | 0.98041 | 1.3189 | 88.87 | -0.2206 | 0.0227 | 0.2434 | 1,292.5617 | 0.206209 | -388.30172 | -388.292248 | -388.291304 | -388.335603 | 36.261 | CC1=C(C)COCCC1 | CC1=C(C)COCCC1 | true | CC1CCCCCC1C | C1=CCOCCC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
38,617 | 2.64432 | 2.21966 | 1.63094 | 1.4679 | 77.07 | -0.2167 | 0.0907 | 0.3074 | 887.8798 | 0.162601 | -385.853487 | -385.847099 | -385.846155 | -385.883783 | 27.671 | C1C2OC3C4CCC12C34 | C1CC23CC2OC2C1C23 | false | C1CC23CC2CC2C1C23 | C1CC23CC2OC2C1C23 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
72,561 | 2.39368 | 2.00704 | 1.52632 | 3.5763 | 66.33 | -0.2599 | 0.0078 | 0.2677 | 926.0669 | 0.137316 | -459.021124 | -459.01381 | -459.012866 | -459.052655 | 28.721 | CC12CCC(OC1=O)O2 | CC12CCC(OC1=O)O2 | true | CC1CC2CCC1(C)C2 | O=C1OC2CCC1O2 | 128.127 | 28.604 | 0.4384 | 3 | 0 |
55,797 | 3.7911 | 1.00019 | 0.9057 | 3.0156 | 80.69 | -0.2259 | -0.0074 | 0.2185 | 1,343.7139 | 0.169615 | -403.085515 | -403.076727 | -403.075783 | -403.12048 | 32.688 | CC(=O)CN1C2CC1C2 | CC(=O)CN1C2CC1C2 | true | CC(C)CC1C2CC1C2 | C1C2CC1N2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
44,861 | 3.27331 | 1.6464 | 1.49786 | 3.7037 | 73.87 | -0.2313 | 0.0274 | 0.2587 | 933.0708 | 0.152232 | -401.976199 | -401.96982 | -401.968876 | -402.006633 | 27.379 | O=C1NC2CC1C1CC21 | O=C1NC2CC1C1CC21 | true | CC1CC2CC1C1CC21 | O=C1NC2CC1C1CC21 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
116,455 | 2.54797 | 1.2884 | 0.99648 | 0.2264 | 81.86 | -0.2309 | 0.0861 | 0.317 | 1,303.4053 | 0.206167 | -425.434629 | -425.425213 | -425.424269 | -425.468488 | 36.04 | CCC1OCCOC1C | CCC1OCCOC1C | true | CCC1CCCCC1C | C1COCCO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
122,425 | 5.11225 | 0.66061 | 0.62716 | 1.7872 | 80.86 | -0.2178 | 0.0755 | 0.2933 | 1,838.7559 | 0.193012 | -441.441959 | -441.431937 | -441.430992 | -441.478035 | 36.092 | CN1CC(C1)OCCO | CN1CC(OCCO)C1 | false | CCCCC1CC(C)C1 | C1CNC1 | 131.175 | 34.3228 | -0.6907 | 3 | 1 |
67,310 | 3.10828 | 1.48089 | 1.22548 | 4.6871 | 77.29 | -0.2537 | 0.009 | 0.2627 | 1,041.7367 | 0.136085 | -380.790692 | -380.783058 | -380.782114 | -380.822703 | 29.46 | CC12C3CC1N3C2C#N | CC12C(C#N)N3C1CC32 | false | CCC1C2C3CC2C13C | C1C2C3CN2C13 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
121,527 | 2.8159 | 0.98014 | 0.7516 | 7.8809 | 77.22 | -0.2538 | -0.0174 | 0.2364 | 1,473.3073 | 0.147729 | -439.086971 | -439.077398 | -439.076454 | -439.12211 | 33.98 | [NH3+]CCCC#CC([O-])=O | [NH3+]CCCC#CC(=O)[O-] | false | CCCCCCC(C)C | 127.143 | 29.7721 | -2.2382 | 2 | 1 | |
41,690 | 2.97572 | 1.75477 | 1.47337 | 1.6427 | 80.2 | -0.2341 | 0.08 | 0.3141 | 981.3423 | 0.186392 | -387.07621 | -387.069273 | -387.068329 | -387.107309 | 29.188 | C1CC2C1CC1CC2O1 | C1CC2C1CC1CC2O1 | true | C1CC2C1CC1CC2C1 | C1CC2C1CC1CC2O1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
98,116 | 5.21511 | 0.81448 | 0.71064 | 5.3499 | 64.23 | -0.2786 | -0.0952 | 0.1834 | 1,489.0513 | 0.097856 | -473.869462 | -473.859884 | -473.85894 | -473.905677 | 31.343 | COC(=O)C(=O)CC#N | COC(=O)C(=O)CC#N | true | CCCC(C)C(C)CC | 127.099 | 27.253 | -0.35782 | 4 | 0 | |
23,301 | 2.86774 | 1.29965 | 0.95622 | 1.7015 | 85.93 | -0.2115 | -0.0262 | 0.1853 | 1,234.1896 | 0.147704 | -401.918929 | -401.910651 | -401.909707 | -401.951546 | 32.098 | CC1=CC(=NO)C2CC12 | CC1=CC(=NO)C2CC12 | true | CCC1CC(C)C2CC12 | N=C1C=CC2CC12 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
115,742 | 2.93257 | 1.03007 | 0.82851 | 2.7826 | 78.48 | -0.2447 | 0.0711 | 0.3158 | 1,422.4989 | 0.182743 | -424.184932 | -424.175763 | -424.174819 | -424.219808 | 33.886 | OCC1OCC1C1CC1 | OCC1OCC1C1CC1 | true | CCC1CCC1C1CC1 | C1CC1C1COC1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
129,452 | 2.9097 | 1.60295 | 1.03356 | 4.3221 | 62 | -0.2447 | -0.0412 | 0.2036 | 1,040.3375 | 0.091792 | -486.111779 | -486.10422 | -486.103276 | -486.143952 | 27.875 | NC(=O)C1=NNN=C1O | NC(=O)c1n[nH]nc1O | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 128.091 | 26.5654 | -1.3908 | 4 | 3 |
48,937 | 4.20511 | 1.39614 | 1.26261 | 1.7675 | 69.74 | -0.2594 | -0.0519 | 0.2076 | 972.2709 | 0.113724 | -416.770423 | -416.76373 | -416.762785 | -416.801675 | 25.978 | O=CC12CC3N=CN1C23 | O=CC12CC3N=CN1C32 | false | CCC12CC3CCC1C32 | C1=NC2CC3C2N13 | 122.127 | 31.319 | -0.5775 | 3 | 0 |
78,555 | 2.47839 | 1.44649 | 1.11527 | 0.3114 | 90.91 | -0.2326 | 0.0949 | 0.3275 | 1,224.2039 | 0.205078 | -351.121183 | -351.111988 | -351.111044 | -351.15439 | 36.413 | CC1C2C3(CC3)CC12C | CC1C2C3(CC3)CC12C | true | CC1C2C3(CC3)CC12C | C1C2CC3(CC3)C12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
122,564 | 4.93444 | 0.64014 | 0.61608 | 1.2193 | 86 | -0.2502 | 0.0813 | 0.3316 | 1,868.3219 | 0.205914 | -388.255916 | -388.246316 | -388.245372 | -388.291157 | 35.839 | OCCCC1CC2CC12 | OCCCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
6,755 | 4.27296 | 1.16857 | 0.94565 | 7.5445 | 66.43 | -0.2619 | -0.0248 | 0.2371 | 1,172.6119 | 0.118944 | -399.792041 | -399.783546 | -399.782601 | -399.825855 | 29.515 | [NH3+]CCC#CC([O-])=O | [NH3+]CCC#CC(=O)[O-] | false | CCCCCC(C)C | 113.116 | 25.1551 | -2.6283 | 2 | 1 | |
54,498 | 2.7014 | 1.63968 | 1.12308 | 0.6606 | 62.34 | -0.2645 | -0.0167 | 0.2478 | 1,018.0889 | 0.10074 | -473.854944 | -473.847117 | -473.846172 | -473.887603 | 28.936 | NC(=O)C12CC1OC2=O | NC(=O)C12CC1OC2=O | true | CC(C)C12CC1CC2C | O=C1OC2CC12 | 127.099 | 26.1244 | -1.2128 | 3 | 1 |
105,272 | 2.58727 | 1.21289 | 1.04548 | 2.3742 | 78.32 | -0.2486 | 0.0649 | 0.3134 | 1,251.1108 | 0.182079 | -424.186831 | -424.17757 | -424.176625 | -424.220819 | 35.864 | OCC1(CC1O)C1CC1 | OCC1(C2CC2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
118,398 | 3.09646 | 0.79334 | 0.66356 | 1.4345 | 78.29 | -0.2519 | -0.0266 | 0.2253 | 1,655.5682 | 0.154967 | -422.993607 | -422.98277 | -422.981826 | -423.030937 | 37.217 | OCCC(CC#C)C=O | C#CCC(C=O)CCO | false | CCCC(CC)CCC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
112,461 | 2.47133 | 1.3635 | 0.9613 | 3.2029 | 83.11 | -0.2495 | 0.0108 | 0.2603 | 1,274.7641 | 0.171252 | -403.175351 | -403.166274 | -403.16533 | -403.210905 | 33.352 | CCC1OC(=N)CC=C1 | CCC1C=CCC(=N)O1 | false | CCC1CCCC(C)C1 | N=C1CC=CCO1 | 125.171 | 36.6477 | 1.71877 | 2 | 1 |
10,620 | 2.52547 | 1.79831 | 1.26684 | 4.2303 | 69.98 | -0.2469 | 0.0223 | 0.2691 | 1,009.9038 | 0.142447 | -360.025634 | -360.016816 | -360.015872 | -360.059008 | 31.553 | CC1NC1(CN)C#N | CC1NC1(C#N)CN | false | CCC1(CC)CC1C | C1CN1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
17,339 | 3.64334 | 2.19256 | 1.80245 | 1.3365 | 66.92 | -0.2232 | 0.0722 | 0.2955 | 794.1865 | 0.143023 | -363.826235 | -363.81953 | -363.818586 | -363.856641 | 26.829 | CC12OC1CN1CC21 | CC12OC1CN1CC12 | false | CC12CC1CC1CC12 | C1C2OC2C2CN12 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
93,974 | 4.28264 | 0.98369 | 0.82673 | 3.6962 | 81.25 | -0.2492 | -0.0555 | 0.1937 | 1,381.541 | 0.158841 | -423.056388 | -423.047731 | -423.046787 | -423.08976 | 32.355 | CC1CC=C(CO1)C=O | CC1CC=C(C=O)CO1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
19,458 | 5.22609 | 1.56554 | 1.54765 | 3.2732 | 65.25 | -0.2614 | 0.0244 | 0.2858 | 841.6941 | 0.12121 | -362.651124 | -362.644923 | -362.643979 | -362.681406 | 24.263 | N#CC1C2CC1OC2 | N#CC1C2COC1C2 | false | CCC1C2CCC1C2 | C1OC2CC1C2 | 109.128 | 26.95 | 0.54488 | 2 | 0 |
97,782 | 3.14139 | 0.78894 | 0.66749 | 3.636 | 80.19 | -0.2658 | -0.0124 | 0.2534 | 1,672.2878 | 0.122183 | -400.708743 | -400.699251 | -400.698307 | -400.745408 | 32.49 | CCC#CC1OC1C#N | CCC#CC1OC1C#N | true | CCCCC1CC1CC | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
112,250 | 2.02039 | 1.52688 | 0.95648 | 2.0763 | 62.39 | -0.2758 | -0.0534 | 0.2225 | 1,173.459 | 0.110728 | -494.921765 | -494.91312 | -494.912176 | -494.955972 | 30.176 | OCC1OC(=O)C1C=O | O=CC1C(=O)OC1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 130.099 | 26.5198 | -1.2808 | 4 | 1 |
13,262 | 5.82645 | 0.85511 | 0.77906 | 0.1819 | 84.1 | -0.2389 | 0.062 | 0.3009 | 1,511.8672 | 0.176301 | -311.841017 | -311.831754 | -311.830809 | -311.876964 | 32.475 | CC#CCC1CCC1 | CC#CCC1CCC1 | true | CCCCC1CCC1 | C1CCC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
102,104 | 2.17787 | 1.10654 | 0.85091 | 2.922 | 83.4 | -0.2454 | -0.021 | 0.2243 | 1,464.3255 | 0.191779 | -404.338799 | -404.328104 | -404.32716 | -404.376048 | 37.652 | CCC(C=O)C1NC1C | CCC(C=O)C1NC1C | true | CCC(CC)C1CC1C | C1CN1 | 127.187 | 36.2307 | 0.5718 | 2 | 1 |
52,510 | 4.136 | 0.79759 | 0.67145 | 4.2058 | 71.41 | -0.2476 | -0.1273 | 0.1202 | 1,577.1253 | 0.084264 | -456.551084 | -456.54107 | -456.540126 | -456.589877 | 31.508 | CC#CC(=O)C(=O)C=O | CC#CC(=O)C(=O)C=O | true | CCCC(C)C(C)CC | 124.095 | 29.528 | -0.6532 | 3 | 0 | |
93,733 | 3.31522 | 1.15733 | 1.07343 | 1.4255 | 72.51 | -0.2583 | -0.041 | 0.2173 | 1,186.7572 | 0.157921 | -460.18158 | -460.172626 | -460.171682 | -460.215464 | 33.531 | CC1CC(O)(CO1)C=O | CC1CC(O)(C=O)CO1 | false | CCC1(C)CCC(C)C1 | C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
89,694 | 3.77102 | 1.19279 | 1.09321 | 3.3416 | 80.16 | -0.2495 | 0.0196 | 0.2691 | 1,158.3959 | 0.161686 | -382.057713 | -382.049926 | -382.048981 | -382.08976 | 30.854 | CC1CC2(CN1C2)C#N | CC1CC2(C#N)CN1C2 | false | CCC12CC(C)C(C1)C2 | C1CN2CC1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
71,075 | 2.65175 | 1.61605 | 1.35344 | 3.8501 | 69.84 | -0.2383 | 0.0011 | 0.2394 | 988.4331 | 0.123289 | -437.83849 | -437.830608 | -437.829664 | -437.87062 | 30.296 | CC12C3C(=O)N1CC23O | CC12C3C(=O)N1CC32O | false | CC1C2CC3(C)C1C23C | O=C1C2C3CN1C32 | 125.127 | 28.5578 | -1.0382 | 2 | 1 |
84,181 | 3.49806 | 1.0727 | 0.85943 | 2.1595 | 85.25 | -0.2393 | -0.0314 | 0.2079 | 1,318.6605 | 0.134048 | -384.699101 | -384.690291 | -384.689347 | -384.732872 | 32.802 | CC1C=C(CC1=O)C#C | C#CC1=CC(C)C(=O)C1 | false | CCC1CC(C)C(C)C1 | O=C1CC=CC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
29,350 | 2.01132 | 1.88854 | 0.97766 | 2.7072 | 82.83 | -0.1683 | 0.0293 | 0.1976 | 1,150.5166 | 0.124681 | -396.929766 | -396.920518 | -396.919573 | -396.963067 | 35 | NC1=CNC(N)=C1C#C | C#Cc1c(N)c[nH]c1N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 121.143 | 37.5525 | 0.1604 | 2 | 3 |
113,774 | 2.88544 | 1.01368 | 0.96965 | 2.1705 | 81.94 | -0.2438 | 0.0668 | 0.3106 | 1,361.3403 | 0.193753 | -404.302211 | -404.292461 | -404.291517 | -404.337547 | 36.721 | CC1(CC1)C1NC1CO | CC1(C2NC2CO)CC1 | false | CCC1CC1C1(C)CC1 | C1CC1C1CN1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
77,132 | 2.93753 | 1.08692 | 0.92926 | 4.7684 | 73.87 | -0.24 | -0.0144 | 0.2256 | 1,288.8819 | 0.1458 | -439.13648 | -439.126783 | -439.125838 | -439.172062 | 34.433 | CC1C(CC1=O)C(N)=O | CC1C(=O)CC1C(N)=O | false | CC(C)C1CC(C)C1C | O=C1CCC1 | 127.143 | 31.4724 | -0.3032 | 2 | 1 |
18,141 | 3.4473 | 1.94705 | 1.56927 | 1.5838 | 69.73 | -0.2517 | 0.0386 | 0.2904 | 845.2785 | 0.129858 | -346.532542 | -346.525039 | -346.524095 | -346.563956 | 28.966 | OC1C2CC(C#C)C12 | C#CC1CC2C(O)C12 | false | CCC1CC2C(C)C12 | C1CC2CC12 | 108.14 | 29.9268 | 0.2464 | 1 | 1 |
18,048 | 3.54782 | 2.4117 | 1.74969 | 2.3932 | 60.74 | -0.2462 | 0.0211 | 0.2674 | 751.6643 | 0.121169 | -399.784576 | -399.778221 | -399.777276 | -399.815675 | 23.548 | C1OC2CN=COC12 | C1=NCC2OCC2O1 | false | C1CCC2CCC2C1 | C1=NCC2OCC2O1 | 113.116 | 27.972 | -0.1877 | 3 | 0 |
44,079 | 3.84826 | 1.47057 | 1.21818 | 3.6536 | 73.76 | -0.232 | 0.0156 | 0.2476 | 1,020.4674 | 0.13773 | -417.952194 | -417.945185 | -417.944241 | -417.983498 | 28.233 | N=C1OC23CCC2NC13 | N=C1OC23CCC2NC13 | true | CC1CC23CCC2CC13 | N=C1OC23CCC2NC13 | 124.143 | 31.4884 | -0.13313 | 3 | 2 |
113,481 | 4.44337 | 0.9366 | 0.91996 | 1.7291 | 75.83 | -0.2289 | 0.0647 | 0.2936 | 1,324.1547 | 0.160003 | -419.119308 | -419.111031 | -419.110086 | -419.15256 | 31.745 | OCC1NC11CN2CC12 | OCC1NC12CN1CC12 | false | CCC1CC12CC1CC12 | C1C2N1CC21CN1 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
61,304 | 4.46914 | 0.69279 | 0.67204 | 4.4998 | 84.39 | -0.2452 | 0.0354 | 0.2806 | 1,714.3228 | 0.181676 | -383.259657 | -383.24975 | -383.248806 | -383.295309 | 35.679 | CC(CC#N)CN1CC1 | CC(CC#N)CN1CC1 | true | CCCC(C)CC1CC1 | C1CN1 | 124.187 | 35.834 | 0.85178 | 2 | 0 |
5,512 | 3.40703 | 1.93873 | 1.24532 | 4.6893 | 73.21 | -0.2248 | -0.042 | 0.1828 | 925.4437 | 0.119932 | -362.712795 | -362.705464 | -362.70452 | -362.744516 | 26.521 | CN1C=CC=C1C=O | Cn1cccc1C=O | false | CCC1CCCC1C | c1cc[nH]c1 | 109.128 | 30.8005 | 0.8376 | 2 | 0 |
25,005 | 4.98984 | 1.3197 | 1.05058 | 1.4442 | 73.75 | -0.1927 | -0.0011 | 0.1916 | 1,061.7729 | 0.115775 | -416.879028 | -416.872134 | -416.871189 | -416.910377 | 26.978 | O=C1CN2C=CC=C2N1 | O=C1Cn2cccc2N1 | false | CC1CC2CCCC2C1 | O=C1Cn2cccc2N1 | 122.127 | 33.0617 | 0.4402 | 2 | 1 |
118,239 | 2.92364 | 0.78828 | 0.65626 | 0.9799 | 90.66 | -0.2347 | 0.0883 | 0.323 | 1,831.5864 | 0.226461 | -389.479957 | -389.468946 | -389.468002 | -389.517031 | 40.182 | CCCC(C)OC1CC1 | CCCC(C)OC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
130,732 | 3.14973 | 1.60176 | 1.23652 | 2.4902 | 60.82 | -0.275 | -0.1137 | 0.1612 | 928.1293 | 0.065952 | -484.842697 | -484.835776 | -484.834832 | -484.874415 | 25.041 | O=C1NN=NC(=O)N=C1 | O=c1ncc(=O)[nH]nn1 | false | CC1CCCC(C)CC1 | O=c1ncc(=O)[nH]nn1 | 126.075 | 26.7177 | -2.0799 | 5 | 1 |
125,590 | 3.18236 | 1.44002 | 0.99758 | 4.0094 | 73.2 | -0.2271 | -0.0364 | 0.1907 | 1,123.5983 | 0.114955 | -450.175156 | -450.167278 | -450.166334 | -450.207636 | 29.472 | CC1=NNC(=O)C(=N)N1 | Cc1n[nH]c(=O)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]cn[nH]c1=O | 126.119 | 29.8001 | -1.11411 | 3 | 3 |
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