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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,169 | 2.71752 | 2.0459 | 1.37684 | 1.6385 | 68.68 | -0.2235 | 0.0137 | 0.2372 | 914.7261 | 0.126141 | -437.849634 | -437.842914 | -437.84197 | -437.880734 | 26.639 | C1C2N=COC3COC123 | C1=NC2CC23OCC3O1 | false | C1CC2CCC23CC3C1 | C1=NC2CC23OCC3O1 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
31,684 | 3.27592 | 1.09891 | 0.82742 | 4.4921 | 67.11 | -0.2637 | -0.0626 | 0.2011 | 1,289 | 0.100253 | -473.855315 | -473.847037 | -473.846093 | -473.88938 | 28.435 | OCC1=NC(C=O)=CO1 | O=Cc1coc(CO)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.099 | 27.8133 | -0.0206 | 4 | 1 |
14,707 | 10.90261 | 0.68933 | 0.65838 | 4.3592 | 69.6 | -0.2623 | -0.0238 | 0.2386 | 1,660.5526 | 0.139863 | -401.022647 | -401.01341 | -401.012466 | -401.057494 | 30.978 | CCCN=COC=O | CCCN=COC=O | true | CCCCCCCC | 115.132 | 30.799 | 0.5977 | 3 | 0 | |
45,910 | 2.86737 | 1.46112 | 0.99901 | 2.8067 | 69.94 | -0.2575 | -0.0818 | 0.1757 | 1,111.3997 | 0.114136 | -454.008502 | -454.000802 | -453.999858 | -454.041274 | 28.658 | N=C1CCC(=O)C(=O)N1 | N=C1CCC(=O)C(=O)N1 | true | CC1CCC(C)C(C)C1 | N=C1CCC(=O)C(=O)N1 | 126.115 | 30.1104 | -0.55723 | 3 | 2 |
8,968 | 5.93583 | 0.91189 | 0.79815 | 1.0726 | 60.57 | -0.3186 | -0.1068 | 0.2117 | 1,277.8943 | 0.082309 | -377.555034 | -377.546907 | -377.545963 | -377.588779 | 26.813 | O=C(CCC#N)C#N | N#CCCC(=O)C#N | false | CCCCC(C)CC | 108.1 | 25.467 | 0.38286 | 3 | 0 | |
11,727 | 5.43912 | 1.40929 | 1.25022 | 1.4539 | 59.43 | -0.2659 | -0.0463 | 0.2196 | 929.5096 | 0.105553 | -419.640695 | -419.633488 | -419.632544 | -419.672324 | 26.501 | OC1CC2(OC12)C=O | O=CC12CC(O)C1O2 | false | CCC12CC(C)C1C2 | C1CC2OC12 | 114.1 | 24.2918 | -0.9125 | 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 |
78,740 | 4.88536 | 1.13501 | 1.04746 | 3.3263 | 70.79 | -0.2296 | -0.0261 | 0.2035 | 1,118.8583 | 0.124055 | -437.809361 | -437.801817 | -437.800873 | -437.841376 | 29.057 | OC1C2C3C1NC23C=O | O=CC12NC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2NC3C1C23 | 125.127 | 28.7055 | -1.4836 | 3 | 2 |
40,742 | 3.26478 | 1.30305 | 1.21771 | 1.5974 | 81.27 | -0.2375 | 0.0779 | 0.3153 | 1,135.5063 | 0.183762 | -387.041942 | -387.033957 | -387.033013 | -387.074802 | 31.421 | C1CC1C1OC2CCC12 | C1CC1C1OC2CCC21 | false | C1CC2C1CC2C1CC1 | C1CC1C1OC2CCC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
10,763 | 3.27635 | 1.38349 | 1.27389 | 1.6293 | 77.63 | -0.2607 | 0.0782 | 0.3388 | 1,106.356 | 0.198227 | -350.191924 | -350.182334 | -350.18139 | -350.225751 | 35.842 | CCC(C)(C)C1CO1 | CCC(C)(C)C1CO1 | true | CCC(C)(C)C1CC1 | C1CO1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
82,323 | 2.54052 | 1.7343 | 1.28666 | 0.9669 | 73.62 | -0.2479 | 0.0675 | 0.3155 | 1,023.4577 | 0.160271 | -422.999676 | -422.991911 | -422.990967 | -423.031644 | 31.202 | OC1C2CC2CC11CO1 | OC1C2CC2CC12CO2 | false | CC1C2CC2CC12CC2 | C1C2CC3(CO3)CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
120,172 | 3.43046 | 0.91952 | 0.83043 | 1.4524 | 76.12 | -0.2424 | 0.0687 | 0.311 | 1,431.6241 | 0.170554 | -440.196336 | -440.187213 | -440.186268 | -440.230863 | 34.144 | OCCC1N2CC1(O)C2 | OCCC1N2CC1(O)C2 | true | CCCC1C2CC1(C)C2 | C1C2CN1C2 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
20,166 | 3.15618 | 2.63623 | 1.90944 | 0.19 | 76.44 | -0.2633 | 0.0772 | 0.3405 | 792.4787 | 0.181081 | -311.85992 | -311.853663 | -311.852719 | -311.89022 | 26.227 | C1C2CC3CCC1C23 | C1CC2CC3CC1C23 | false | C1CC2CC3CC1C23 | C1CC2CC3CC1C23 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
102,133 | 3.26835 | 0.77424 | 0.64504 | 4.705 | 82.25 | -0.2572 | 0.015 | 0.2722 | 1,702.998 | 0.14529 | -401.938021 | -401.927375 | -401.926431 | -401.976204 | 36.065 | CC#CC(CO)CC#N | CC#CC(CO)CC#N | true | CCCC(CC)CCC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
53,175 | 2.92401 | 1.08457 | 0.95198 | 1.7394 | 83.82 | -0.2444 | 0.0435 | 0.2878 | 1,329.2914 | 0.157986 | -385.835936 | -385.826457 | -385.825513 | -385.871461 | 34.164 | CC#CC1C2CC2C1O | CC#CC1C(O)C2CC12 | false | CCCC1C(C)C2CC12 | C1CC2CC12 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
112,497 | 3.60127 | 1.0014 | 0.85437 | 13.0925 | 82.73 | -0.176 | -0.015 | 0.1609 | 1,340.2443 | 0.137545 | -417.968277 | -417.959526 | -417.958582 | -418.002296 | 31.527 | C[NH2+]C1C[C-](C#N)C1=O | C[NH2+]C1C[C-](C#N)C1=O | true | CCC1CC(CC)C1C | O=C1[CH-]CC1 | 124.143 | 30.1174 | -1.38093 | 2 | 1 |
4,007 | 3.45364 | 1.13871 | 0.87005 | 0.2935 | 75.98 | -0.2393 | -0.0296 | 0.2097 | 1,307.6756 | 0.139005 | -363.794652 | -363.785273 | -363.784328 | -363.829028 | 33.395 | CCCC(=NO)C#C | C#CC(CCC)=NO | false | CCCC(CC)CC | 111.144 | 32.9625 | 1.2499 | 2 | 1 | |
86,141 | 2.32534 | 1.53416 | 0.99393 | 3.842 | 76.4 | -0.2464 | 0.026 | 0.2724 | 1,215.4004 | 0.171182 | -440.338432 | -440.329136 | -440.328191 | -440.372294 | 34.625 | CC1CC(O)C(=O)N1C | CC1CC(O)C(=O)N1C | true | CC1CC(C)C(C)C1C | O=C1CCCN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
32,386 | 6.55824 | 0.89579 | 0.79453 | 1.7669 | 81.94 | -0.2006 | -0.0313 | 0.1692 | 1,387.7797 | 0.112223 | -416.79794 | -416.789489 | -416.788545 | -416.83113 | 30.877 | CNC1=COC(=N1)C#C | C#Cc1nc(NC)co1 | false | CCC1CCC(CC)C1 | c1cocn1 | 122.127 | 33.9847 | 0.6976 | 3 | 1 |
58,158 | 3.23854 | 0.72955 | 0.66357 | 3.9434 | 88.04 | -0.2192 | -0.0587 | 0.1605 | 1,747.8872 | 0.167275 | -403.108642 | -403.09766 | -403.096716 | -403.145862 | 37.74 | CC(C#CC=O)N(C)C | CC(C#CC=O)N(C)C | true | CCCCC(C)C(C)C | 125.171 | 36.989 | 0.1388 | 2 | 0 | |
130,190 | 3.3915 | 1.60335 | 1.10237 | 1.3867 | 64.12 | -0.1923 | 0.0396 | 0.2319 | 1,011.9782 | 0.103482 | -469.975792 | -469.968362 | -469.967418 | -470.007532 | 27.849 | NC1=NNC2=C1OCO2 | Nc1n[nH]c2c1OCO2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1OCO2 | 127.103 | 29.1231 | -0.2794 | 4 | 2 |
125,227 | 4.58271 | 1.03712 | 0.8502 | 1.8545 | 69.76 | -0.259 | -0.0386 | 0.2204 | 1,295.5932 | 0.1124 | -453.988055 | -453.979437 | -453.978492 | -454.021942 | 30.583 | CC1=CC(=NO1)C(N)=O | Cc1cc(C(N)=O)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 126.115 | 29.7579 | 0.08192 | 3 | 1 |
57,304 | 2.8689 | 1.11766 | 1.04336 | 2.9887 | 76.8 | -0.2508 | -0.0271 | 0.2238 | 1,271.7469 | 0.16827 | -440.280405 | -440.270227 | -440.269283 | -440.31612 | 37.118 | CC(C)(O)C(=O)C1CN1 | CC(C)(O)C(=O)C1CN1 | true | CC(C1CC1)C(C)(C)C | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
122,670 | 3.95797 | 0.71014 | 0.6812 | 0.836 | 89.92 | -0.2424 | 0.0839 | 0.3263 | 1,832.8043 | 0.229462 | -389.509373 | -389.499111 | -389.498167 | -389.546414 | 37.261 | CCCOC1CCCC1 | CCCOC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
55,029 | 2.8801 | 1.05084 | 0.93855 | 3.2638 | 81.16 | -0.2432 | 0.0291 | 0.2723 | 1,346.8006 | 0.171041 | -403.160942 | -403.151679 | -403.150735 | -403.195527 | 34.793 | NC(=O)C1CC1C1CC1 | NC(=O)C1CC1C1CC1 | true | CC(C)C1CC1C1CC1 | C1CC1C1CC1 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
47,247 | 2.40919 | 1.74244 | 1.20359 | 5.6486 | 74.72 | -0.2215 | -0.0162 | 0.2053 | 1,030.0112 | 0.126685 | -434.095703 | -434.087757 | -434.086812 | -434.128374 | 30.125 | N=C1NC=CCNC1=O | N=C1NC=CCNC1=O | true | CC1CCCCCC1C | N=C1NC=CCNC1=O | 125.131 | 33.0121 | -0.80323 | 2 | 3 |
70,885 | 2.46449 | 1.6109 | 1.384 | 1.8562 | 79.45 | -0.2198 | 0.0706 | 0.2904 | 1,059.4369 | 0.169143 | -403.096859 | -403.087739 | -403.086794 | -403.129997 | 34.867 | CC12CC3(O)CN1C23C | CC12CC3(O)CN1C32C | false | CC12CC3C(C)(C1)C32C | C1C2CN3C1C23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
76,248 | 2.77186 | 1.36507 | 1.08134 | 1.8233 | 68.22 | -0.2521 | -0.042 | 0.2101 | 1,101.3776 | 0.109487 | -457.71767 | -457.70874 | -457.707796 | -457.751364 | 32.697 | OC1C(O)C(=O)C1C#C | C#CC1C(=O)C(O)C1O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 126.111 | 29.3436 | -1.4597 | 3 | 2 |
55,083 | 3.91311 | 1.03518 | 0.99865 | 3.3392 | 76.5 | -0.2343 | -0.0108 | 0.2234 | 1,270.2619 | 0.156563 | -423.015422 | -423.00625 | -423.005306 | -423.049644 | 33.89 | CC(=O)C1CC2(C)OC12 | CC(=O)C1CC2(C)OC12 | true | CC(C)C1CC2(C)CC12 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
34,110 | 3.48315 | 1.47346 | 1.36672 | 1.6331 | 78.55 | -0.2349 | 0.0415 | 0.2765 | 982.9417 | 0.136995 | -384.614622 | -384.607792 | -384.606848 | -384.645589 | 28.507 | C#CC12CC3C(C1)OC23 | C#CC12CC3OC1C3C2 | false | CCC12CC3CC1C3C2 | C1C2CC3C1OC23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
4,206 | 5.28548 | 1.70189 | 1.50806 | 1.4924 | 65.17 | -0.2319 | 0.0076 | 0.2396 | 824.3801 | 0.108193 | -378.609493 | -378.603215 | -378.602271 | -378.639805 | 24.441 | ON=C1C2C3CC1N23 | ON=C1C2CC3C1N23 | false | CCC1C2CC3C1C23 | N=C1C2CC3C1N23 | 110.116 | 27.0415 | -0.3447 | 3 | 1 |
26,943 | 3.00019 | 1.34375 | 1.00689 | 1.2802 | 80.39 | -0.2065 | 0.024 | 0.2305 | 1,193.2905 | 0.147797 | -401.945684 | -401.937401 | -401.936457 | -401.979086 | 30.985 | CC1=C(C=CO1)N1CC1 | Cc1occc1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)co1 | 123.155 | 35.658 | 1.40802 | 2 | 0 |
64,344 | 2.45131 | 1.49753 | 1.18318 | 3.7428 | 71.99 | -0.2517 | 0.0115 | 0.2633 | 1,117.0905 | 0.158156 | -460.205845 | -460.197011 | -460.196067 | -460.239166 | 33.459 | CC1(C)COCC(=O)O1 | CC1(C)COCC(=O)O1 | true | CC1CCCC(C)(C)C1 | O=C1COCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
49,313 | 3.19233 | 1.16573 | 0.89405 | 4.8704 | 80.6 | -0.231 | -0.056 | 0.175 | 1,293.4496 | 0.160708 | -419.221012 | -419.212434 | -419.211489 | -419.254783 | 31.754 | O=CC1=NCCCCN1 | O=CC1=NCCCCN1 | true | CCC1CCCCCC1 | C1=NCCCCN1 | 126.159 | 35.6027 | -0.0328 | 3 | 1 |
22,171 | 2.37535 | 1.4826 | 1.13787 | 2.2689 | 83.1 | -0.1865 | -0.01 | 0.1765 | 1,144.2194 | 0.158471 | -419.188708 | -419.179552 | -419.178607 | -419.221939 | 35.293 | CC1(C)NC=CC1=NO | CC1(C)NC=CC1=NO | true | CCC1CCCC1(C)C | N=C1C=CNC1 | 126.159 | 35.5762 | 0.7121 | 3 | 2 |
34,956 | 3.1276 | 1.54058 | 1.4719 | 1.2875 | 79.55 | -0.2273 | 0.0378 | 0.2652 | 971.9179 | 0.149297 | -364.722922 | -364.715798 | -364.714854 | -364.754291 | 29.003 | C#CC1C2CC3CC1N23 | C#CC1C2CC3CC1N32 | false | CCC1C2CC3CC1C32 | C1C2CC3CC1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
41,293 | 3.50231 | 1.67185 | 1.58005 | 0.088 | 85.86 | -0.242 | 0.0955 | 0.3375 | 955.0439 | 0.186477 | -349.887412 | -349.881093 | -349.880149 | -349.917518 | 28.435 | C1CC23CC4CC2C4C13 | C1CC23CC4CC2C4C13 | true | C1CC23CC4CC2C4C13 | C1CC23CC4CC2C4C13 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
122,915 | 5.15043 | 0.52648 | 0.49242 | 2.2696 | 82.89 | -0.2525 | 0.0319 | 0.2844 | 2,210.6731 | 0.178714 | -424.175411 | -424.164183 | -424.163239 | -424.212939 | 39.027 | COCCCC(O)C#C | C#CC(O)CCCOC | false | CCCCCC(C)CC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
9,296 | 6.04538 | 0.90379 | 0.8255 | 3.9538 | 58.89 | -0.2763 | 0.0036 | 0.2799 | 1,314.2111 | 0.128382 | -458.019838 | -458.01096 | -458.010016 | -458.054052 | 30.795 | OCC(O)COC=O | O=COCC(O)CO | false | CCCCC(C)CC | 120.104 | 25.1086 | -1.4874 | 4 | 2 | |
55,812 | 4.29987 | 0.98854 | 0.89464 | 5.924 | 73.48 | -0.2453 | 0.0261 | 0.2714 | 1,299.4768 | 0.148299 | -439.043336 | -439.035591 | -439.034647 | -439.076774 | 29.509 | [O-]C(=O)C[NH+]1C2CC1C2 | O=C([O-])C[NH+]1C2CC1C2 | false | CC(C)CC1C2CC1C2 | C1C2CC1[NH2+]2 | 127.143 | 27.6467 | -2.8342 | 2 | 1 |
44,565 | 3.10299 | 1.63406 | 1.45171 | 4.1514 | 71.95 | -0.2462 | 0.0331 | 0.2794 | 946.4169 | 0.139164 | -417.98829 | -417.98158 | -417.980635 | -418.019427 | 27.173 | N=C1OC2C3NC3CC12 | N=C1OC2C1CC1NC12 | false | CC1CC2C1CC1CC12 | N=C1OC2C1CC1NC12 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
22,661 | 3.40249 | 0.91351 | 0.76353 | 1.864 | 90.1 | -0.2105 | -0.0197 | 0.1908 | 1,525.3081 | 0.170474 | -403.139855 | -403.130325 | -403.129381 | -403.175338 | 34.707 | CCC1=CC(CC1)=NO | CCC1=CC(=NO)CC1 | false | CCC1CCC(CC)C1 | N=C1C=CCC1 | 125.171 | 36.8295 | 1.9468 | 2 | 1 |
104,195 | 2.35189 | 1.23592 | 1.17414 | 1.6931 | 88.08 | -0.2377 | 0.0734 | 0.3111 | 1,289.9211 | 0.226444 | -389.489999 | -389.479289 | -389.478345 | -389.524787 | 41.023 | CCC1(C)COC1(C)C | CCC1(C)COC1(C)C | true | CCC1(C)CCC1(C)C | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
48,791 | 2.88016 | 1.44534 | 1.14968 | 1.9021 | 74.49 | -0.2437 | -0.0319 | 0.2118 | 1,082.2751 | 0.134169 | -421.774112 | -421.766174 | -421.76523 | -421.806543 | 30.451 | O=CC12CC1OC21CC1 | O=CC12CC1OC21CC1 | true | CCC12CC1CC21CC1 | C1C2OC3(CC3)C12 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
97,571 | 3.42921 | 0.71574 | 0.62658 | 2.7314 | 70.68 | -0.2552 | 0.0053 | 0.2605 | 1,717.7396 | 0.122113 | -475.01172 | -475.001585 | -475.000641 | -475.048676 | 35.206 | NC(=O)C(O)C#CCO | NC(=O)C(O)C#CCO | true | CCCCC(C)C(C)C | 129.115 | 30.063 | -2.1717 | 3 | 3 | |
49,414 | 3.17403 | 1.7024 | 1.45003 | 1.5886 | 71.35 | -0.2195 | -0.0283 | 0.1913 | 914.7534 | 0.125208 | -400.706631 | -400.699767 | -400.698823 | -400.738161 | 26.741 | O=CC1C2C3C=CC1N23 | O=CC1C2C=CC3C1N23 | false | CCC1C2CCC3C1C23 | C1=CC2C3CC1N23 | 121.139 | 31.897 | -0.1937 | 2 | 0 |
116,892 | 3.9437 | 0.50865 | 0.46473 | 0.208 | 100.4 | -0.2379 | 0.062 | 0.2999 | 2,508.1059 | 0.226417 | -352.350214 | -352.338199 | -352.337255 | -352.389748 | 42.1 | CCCC#CC(C)CC | CCCC#CC(C)CC | true | CCCCCC(C)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
102,945 | 2.68296 | 0.90214 | 0.71893 | 3.6674 | 76.85 | -0.2525 | 0.02 | 0.2725 | 1,551.5559 | 0.144981 | -439.061863 | -439.051603 | -439.050659 | -439.098322 | 35.533 | COC(CNC=O)C#C | C#CC(CNC=O)OC | false | CCCCC(CC)CC | 127.143 | 33.6967 | -0.6194 | 2 | 1 | |
5,510 | 3.77618 | 1.95121 | 1.29696 | 3.5378 | 73.63 | -0.2164 | -0.0106 | 0.2057 | 888.6288 | 0.107917 | -341.59346 | -341.585994 | -341.58505 | -341.625483 | 26.883 | CN1C=NC=C1C#C | C#Cc1cncn1C | false | CCC1CCCC1C | c1c[nH]cn1 | 106.128 | 31.143 | 0.4014 | 2 | 0 |
122,459 | 3.54006 | 0.69029 | 0.61205 | 0.8663 | 90.45 | -0.2281 | 0.0351 | 0.2631 | 1,884.5613 | 0.191978 | -367.153096 | -367.142703 | -367.141759 | -367.18926 | 37.847 | CCCCN1CC1C#C | C#CC1CN1CCCC | false | CCCCC1CC1CC | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
70,466 | 3.60188 | 1.01128 | 0.90538 | 4.709 | 73.04 | -0.2295 | 0.0361 | 0.2656 | 1,281.191 | 0.135743 | -417.965263 | -417.956736 | -417.955792 | -417.998769 | 31.895 | OC12CC1NC2CC#N | N#CCC1NC2CC12O | false | CCCC1CC2CC12C | C1NC2CC12 | 124.143 | 30.5085 | -0.62472 | 3 | 2 |
48,514 | 3.37236 | 1.7054 | 1.47642 | 2.6306 | 71.48 | -0.2419 | -0.0415 | 0.2004 | 902.6377 | 0.125063 | -400.668801 | -400.662005 | -400.661061 | -400.701144 | 26.118 | O=CC12C3CC1C1C3N21 | O=CC12C3CC1C1C3N12 | false | CCC12C3CC1C1C3C12 | C1C2C3C1C1C2N31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
103,132 | 2.22304 | 1.19661 | 1.12054 | 3.7951 | 74.13 | -0.2381 | -0.0167 | 0.2214 | 1,234.6431 | 0.155302 | -460.138806 | -460.128582 | -460.127638 | -460.173842 | 36.567 | COC1(C)C(O)C1C=O | COC1(C)C(O)C1C=O | true | CCC1C(C)C1(C)CC | C1CC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
52,759 | 2.19926 | 0.8917 | 0.65921 | 2.6414 | 79.6 | -0.2529 | -0.0475 | 0.2054 | 1,668.6837 | 0.119756 | -437.853182 | -437.842568 | -437.841624 | -437.892609 | 34.057 | CC#CC(OC=N)C=O | CC#CC(C=O)OC=N | false | CCCC(CC)CCC | 125.127 | 33.1707 | 0.20087 | 3 | 1 | |
47,700 | 2.26429 | 1.66247 | 1.04807 | 5.7347 | 66.35 | -0.2573 | -0.0066 | 0.2507 | 1,098.0101 | 0.125552 | -475.082736 | -475.074679 | -475.073735 | -475.116227 | 29.447 | O=C1CC(=O)OCCN1 | O=C1CC(=O)OCCN1 | true | CC1CCCCC(C)C1 | O=C1CC(=O)OCCN1 | 129.115 | 28.5857 | -0.9505 | 3 | 1 |
106,403 | 2.67512 | 1.30973 | 1.25226 | 1.5871 | 71.33 | -0.2521 | 0.063 | 0.3151 | 1,116.2035 | 0.157426 | -460.093898 | -460.085041 | -460.084097 | -460.127171 | 34.278 | CC1(O)C2CC1(CO)O2 | CC1(O)C2CC1(CO)O2 | true | CCC12CC(C1)C2(C)C | C1C2CC1O2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
48,478 | 2.2169 | 1.61121 | 1.20201 | 2.5499 | 71.95 | -0.2286 | -0.0499 | 0.1787 | 1,062.21 | 0.122983 | -437.89658 | -437.888106 | -437.887162 | -437.930208 | 30.33 | O=CC1(NCC=C1)C=O | O=CC1(C=O)C=CCN1 | false | CCC1(CC)CCCC1 | C1=CCNC1 | 125.127 | 32.0017 | -0.7176 | 3 | 1 |
112,516 | 3.22569 | 0.98769 | 0.87456 | 3.8208 | 80.42 | -0.2483 | 0.0153 | 0.2636 | 1,393.4649 | 0.171808 | -399.317808 | -399.308195 | -399.307251 | -399.35264 | 35.25 | CCC1NC(C#N)C1N | CCC1NC(C#N)C1N | true | CCC1CC(CC)C1C | C1CNC1 | 125.175 | 34.5911 | -0.41232 | 3 | 2 |
125,710 | 3.17635 | 1.47297 | 1.01263 | 2.7196 | 74.78 | -0.2339 | -0.0542 | 0.1796 | 1,117.796 | 0.112958 | -450.133945 | -450.125774 | -450.12483 | -450.166585 | 30.67 | CC1=NOC(=N)C(N)=N1 | Cc1noc(=N)c(N)n1 | false | CC1CCC(C)C(C)C1 | N=c1cncno1 | 126.119 | 29.3021 | -0.56031 | 5 | 2 |
122,582 | 3.30445 | 0.89346 | 0.85159 | 2.212 | 80.41 | -0.2433 | 0.025 | 0.2683 | 1,466.8699 | 0.182636 | -424.224882 | -424.215678 | -424.214733 | -424.260382 | 33.921 | OCCOC1CC=CC1 | OCCOC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
15,175 | 8.27325 | 0.68096 | 0.66025 | 1.7988 | 77 | -0.2371 | 0.0236 | 0.2607 | 1,705.9671 | 0.140989 | -363.7856 | -363.776548 | -363.775603 | -363.821133 | 30.533 | COCC#CC1CN1 | COCC#CC1CN1 | true | CCCCCC1CC1 | C1CN1 | 111.144 | 31.4427 | -0.392 | 2 | 1 |
102,973 | 2.13763 | 1.10563 | 0.85968 | 4.5114 | 66.69 | -0.2587 | -0.0454 | 0.2133 | 1,366.5244 | 0.131728 | -496.107986 | -496.09785 | -496.096906 | -496.144745 | 33.489 | COC(COC=O)C=O | COC(C=O)COC=O | false | CCCCC(CC)CC | 132.115 | 28.877 | -0.6267 | 4 | 0 | |
44,926 | 3.03714 | 1.45652 | 1.42621 | 2.0898 | 67.72 | -0.236 | -0.0375 | 0.1985 | 963.0283 | 0.126253 | -437.922793 | -437.915889 | -437.914945 | -437.954271 | 27.395 | O=C1CC2NC1CC2=O | O=C1CC2NC1CC2=O | true | CC1CC2CC1CC2C | O=C1CC2NC1CC2=O | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
74,315 | 3.13472 | 1.18258 | 0.95574 | 3.4022 | 82.89 | -0.2332 | -0.0205 | 0.2128 | 1,258.8333 | 0.158964 | -385.903054 | -385.894602 | -385.893657 | -385.93648 | 31.977 | CC1=CC(C=O)C2CC12 | CC1=CC(C=O)C2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
111,492 | 2.41793 | 1.47061 | 1.05182 | 2.4463 | 76.9 | -0.2518 | 0.0676 | 0.3195 | 1,187.8396 | 0.183044 | -424.211617 | -424.20275 | -424.201806 | -424.245249 | 34.086 | CC1CC2OC2C1CO | CC1CC2OC2C1CO | true | CCC1C(C)CC2CC21 | C1CC2OC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
20,424 | 6.386 | 1.60708 | 1.35367 | 3.0898 | 60.7 | -0.2505 | -0.0113 | 0.2392 | 860.3317 | 0.09738 | -394.74949 | -394.743188 | -394.742244 | -394.780593 | 22.57 | C1CN1C1=NC=NO1 | c1noc(N2CC2)n1 | false | C1CCC(C2CC2)C1 | c1noc(N2CC2)n1 | 111.104 | 26.511 | -0.1104 | 4 | 0 |
117,442 | 6.34716 | 0.5391 | 0.50301 | 4.0858 | 73.77 | -0.2673 | -0.0317 | 0.2356 | 2,064.918 | 0.14484 | -439.117015 | -439.106537 | -439.105592 | -439.154634 | 35.123 | OCCC(=O)CCC#N | N#CCCC(=O)CCO | false | CCCCC(C)CCC | 127.143 | 31.5568 | 0.24168 | 3 | 1 | |
3,809 | 7.82487 | 2.12515 | 1.68907 | 1.6323 | 51.94 | -0.2515 | -0.0015 | 0.25 | 694.6579 | 0.090849 | -360.497728 | -360.491704 | -360.49076 | -360.527704 | 21.39 | COC1=NOC=C1 | COc1ccon1 | false | CCC1CCCC1 | c1cnoc1 | 99.089 | 23.055 | 0.6832 | 3 | 0 |
64,045 | 2.48742 | 1.68346 | 1.36734 | 1.5051 | 79.22 | -0.2318 | 0.0066 | 0.2383 | 1,035.2489 | 0.171933 | -403.140357 | -403.132097 | -403.131153 | -403.172446 | 33.521 | CC1(O)CC=CC2NC12 | CC1(O)CC=CC2NC21 | false | CC1(C)CCCC2CC21 | C1=CC2NC2CC1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
19,311 | 7.36614 | 0.79547 | 0.78274 | 0.1934 | 84.75 | -0.2245 | 0.0511 | 0.2757 | 1,510.4323 | 0.15392 | -310.61687 | -310.608619 | -310.607675 | -310.650999 | 30.095 | C1CC1C#CC1CC1 | C(#CC1CC1)C1CC1 | false | C1CC1CCC1CC1 | C(#CC1CC1)C1CC1 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
48,249 | 2.52194 | 1.07028 | 0.81207 | 1.3013 | 78.62 | -0.2463 | -0.0313 | 0.2151 | 1,398.8121 | 0.144947 | -401.888502 | -401.878766 | -401.877821 | -401.924478 | 34.27 | O=CC(CC#C)C1CN1 | C#CCC(C=O)C1CN1 | false | CCCC(CC)C1CC1 | C1CN1 | 123.155 | 34.7947 | -0.2034 | 2 | 1 |
60,363 | 3.64658 | 0.72157 | 0.69722 | 5.2491 | 80.43 | -0.2329 | 0.0316 | 0.2646 | 1,695.7543 | 0.180518 | -420.409219 | -420.398389 | -420.397445 | -420.445942 | 38.797 | CC(O)CNC(C)C#N | CC(O)CNC(C)C#N | true | CCC(C)CCC(C)C | 128.175 | 34.7585 | -0.13112 | 3 | 2 | |
60,511 | 2.15124 | 1.46581 | 0.92538 | 1.9715 | 70.94 | -0.2881 | -0.0997 | 0.1884 | 1,213.5231 | 0.122252 | -437.884165 | -437.875053 | -437.874108 | -437.918853 | 32.322 | OC(C1CC1)C(=O)C#N | N#CC(=O)C(O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
64,601 | 3.32909 | 1.36402 | 1.27033 | 3.1985 | 66.33 | -0.2578 | -0.0582 | 0.1997 | 1,004.7527 | 0.111425 | -457.742496 | -457.734939 | -457.733995 | -457.774624 | 28.874 | OC1(C=O)C=CC2OC12 | O=CC1(O)C=CC2OC21 | false | CCC1(C)CCC2CC21 | C1=CC2OC2C1 | 126.111 | 28.8148 | -0.7464 | 3 | 1 |
121,797 | 3.3319 | 0.71214 | 0.67116 | 2.44 | 81.46 | -0.2631 | 0.0372 | 0.3004 | 1,736.2772 | 0.17811 | -424.186084 | -424.17479 | -424.173846 | -424.222711 | 40.763 | CC(O)(CCCO)C#C | C#CC(C)(O)CCCO | false | CCCCC(C)(C)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
108,749 | 2.42843 | 1.33895 | 0.87238 | 3.0106 | 71.28 | -0.2462 | -0.087 | 0.1592 | 1,239.1208 | 0.11131 | -457.812144 | -457.803677 | -457.802733 | -457.845899 | 30.215 | OCC1=CC(=O)CC1=O | O=C1C=C(CO)C(=O)C1 | false | CCC1CC(C)CC1C | O=C1C=CC(=O)C1 | 126.111 | 29.7998 | -0.553 | 3 | 1 |
77,145 | 2.74452 | 1.3114 | 1.15708 | 6.3046 | 66.04 | -0.234 | -0.0234 | 0.2106 | 1,095.8671 | 0.123199 | -475.059865 | -475.051048 | -475.050103 | -475.093919 | 32.302 | NC(=O)C1CC(=O)C1O | NC(=O)C1CC(=O)C1O | true | CC(C)C1CC(C)C1C | O=C1CCC1 | 129.115 | 28.3152 | -1.5784 | 3 | 2 |
35,836 | 2.08099 | 1.60206 | 1.02576 | 6.101 | 77.62 | -0.2846 | -0.0622 | 0.2224 | 1,138.1687 | 0.114307 | -379.715741 | -379.707796 | -379.706852 | -379.748837 | 28.707 | N#CC1CCC=C1C#N | N#CC1=CCCC1C#N | false | CCC1CCCC1CC | C1=CCCC1 | 118.139 | 32.033 | 1.36996 | 2 | 0 |
40,145 | 2.74404 | 1.44104 | 1.21216 | 0.224 | 74.77 | -0.2336 | 0.0587 | 0.2923 | 1,092.9806 | 0.158587 | -422.961266 | -422.953091 | -422.952147 | -422.994694 | 30.874 | C1CC11OCC11COC1 | C1OCC12COC21CC1 | false | C1CC2(C1)CCC21CC1 | C1OCC12COC21CC1 | 126.155 | 31.169 | 0.5658 | 2 | 0 |
56,932 | 2.25147 | 1.24298 | 0.96027 | 5.7754 | 73.71 | -0.298 | -0.0004 | 0.2975 | 1,242.8299 | 0.124201 | -396.929222 | -396.920254 | -396.91931 | -396.963648 | 31.812 | CC(C#N)C1NC1C#N | CC(C#N)C1NC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 121.143 | 31.1017 | 0.01006 | 3 | 1 |
129,033 | 2.67462 | 1.76344 | 1.06275 | 2.967 | 78.11 | -0.2466 | -0.0849 | 0.1617 | 1,038.1062 | 0.104261 | -432.882072 | -432.875013 | -432.874069 | -432.914071 | 26.543 | N=C1C=CC=NNC1=O | N=c1cccn[nH]c1=O | false | CC1CCCCCC1C | N=c1cccn[nH]c1=O | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
39,743 | 3.12014 | 1.66352 | 1.49079 | 1.4087 | 81.63 | -0.2294 | 0.0949 | 0.3242 | 977.0195 | 0.173631 | -365.961209 | -365.954259 | -365.953315 | -365.9922 | 29.254 | C1CC11C2C3C1CCN23 | C1CN2C3C1C1(CC1)C32 | false | C1CC2C3C1C3C21CC1 | C1CN2C3C1C1(CC1)C32 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
78,423 | 3.69828 | 1.60176 | 1.45553 | 1.97 | 73.87 | -0.2248 | 0.0728 | 0.2977 | 941.5527 | 0.148845 | -401.841536 | -401.834645 | -401.8337 | -401.873098 | 27.883 | CC1C2C3C4OC3C4N12 | CC1C2C3C4OC3C4N12 | true | CC1C2C3C4CC3C4C12 | C1C2C3C4OC3C4N12 | 123.155 | 31.028 | -0.1615 | 2 | 0 |
68,961 | 2.82029 | 1.67255 | 1.29109 | 2.8286 | 74.79 | -0.2349 | -0.0306 | 0.2044 | 992.7423 | 0.135433 | -421.836349 | -421.828676 | -421.827732 | -421.867987 | 30.677 | OC12CC1(C=O)C=CC2 | O=CC12C=CCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
107,459 | 2.14703 | 1.5376 | 1.25167 | 1.1962 | 77.9 | -0.2331 | 0.0669 | 0.3 | 1,133.5594 | 0.180276 | -424.188513 | -424.178943 | -424.177999 | -424.222529 | 36.571 | CC1(C)OC2CC12CO | CC1(C)OC2CC21CO | false | CCC12CC1CC2(C)C | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
45,015 | 2.70295 | 1.69817 | 1.12094 | 1.8205 | 72.04 | -0.2427 | -0.0144 | 0.2283 | 1,039.6881 | 0.12704 | -434.091934 | -434.084646 | -434.083701 | -434.123885 | 28.289 | N=C1NC(=O)CC2CN12 | N=C1NC(=O)CC2CN12 | true | CC1CC(C)C2CC2C1 | N=C1NC(=O)CC2CN12 | 125.131 | 30.9804 | -0.87473 | 2 | 2 |
33,362 | 6.0777 | 0.64539 | 0.60447 | 5.7493 | 91.79 | -0.2769 | -0.034 | 0.243 | 1,789.9467 | 0.149406 | -364.823886 | -364.815087 | -364.814143 | -364.859559 | 31.311 | N#CC#CC1CCCC1 | N#CC#CC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 119.167 | 35.347 | 1.70358 | 1 | 0 |
115,228 | 4.35623 | 1.03644 | 0.8716 | 2.6999 | 70.95 | -0.259 | 0.0149 | 0.2739 | 1,310.6801 | 0.147691 | -476.21742 | -476.208691 | -476.207747 | -476.251337 | 31.486 | COC1COC(=N)CO1 | COC1COC(=N)CO1 | true | CCC1CCC(C)CC1 | N=C1COCCO1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
64,526 | 2.94964 | 1.59778 | 1.21608 | 2.5168 | 80 | -0.2414 | -0.022 | 0.2193 | 1,057.6106 | 0.158217 | -385.823357 | -385.815408 | -385.814463 | -385.855718 | 30.925 | CC1(C=O)C2C3CC2C13 | CC1(C=O)C2C3CC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CC2C13 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
73,199 | 2.38139 | 1.46208 | 1.32306 | 1.6338 | 75.06 | -0.2433 | -0.0256 | 0.2177 | 1,076.0867 | 0.157916 | -423.0072 | -422.998538 | -422.997594 | -423.04083 | 32.617 | OC12CCC1CC2C=O | O=CC1CC2CCC12O | false | CCC1CC2CCC12C | C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
95,077 | 2.21286 | 1.87873 | 1.26515 | 1.5323 | 84.25 | -0.2312 | 0.0795 | 0.3107 | 1,106.1001 | 0.207181 | -388.301514 | -388.293033 | -388.292089 | -388.333766 | 34.721 | CC1CCC2CC1(C)O2 | CC1CCC2CC1(C)O2 | true | CC1CCC2CC1(C)C2 | C1CC2CC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
113,503 | 3.63661 | 0.97866 | 0.87224 | 1.6956 | 78.75 | -0.2543 | 0.0137 | 0.268 | 1,387.4608 | 0.15936 | -419.184087 | -419.175171 | -419.174227 | -419.218227 | 32.781 | CCC1NC11COC1=N | CCC1NC12COC2=N | false | CCC1CC12CCC2C | N=C1OCC12CN2 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
21,190 | 6.74577 | 1.29436 | 1.10709 | 3.6789 | 68 | -0.2096 | 0.0434 | 0.2529 | 1,072.1866 | 0.132108 | -376.135959 | -376.127771 | -376.126827 | -376.168604 | 29 | CNC1=NC(C)=NN1 | CNc1nc(C)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 112.136 | 30.6664 | 0.15482 | 3 | 2 |
70,445 | 2.60241 | 1.46993 | 1.2341 | 2.3917 | 82.72 | -0.2091 | 0.0722 | 0.2813 | 1,124.9799 | 0.183023 | -383.191879 | -383.18328 | -383.182336 | -383.225285 | 33.385 | CC12NC1CC2N1CC1 | CC12NC1CC2N1CC1 | true | CC12CC1CC2C1CC1 | C1C2NC2C1N1CC1 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
45,890 | 2.58671 | 1.79097 | 1.23739 | 1.4938 | 71.44 | -0.2419 | -0.0228 | 0.2191 | 992.5454 | 0.127614 | -434.07518 | -434.06788 | -434.066935 | -434.107231 | 27.851 | O=C1NC=NCC2NC12 | O=C1NC=NCC2NC12 | true | CC1CCCCC2CC12 | O=C1NC=NCC2NC12 | 125.131 | 32.2134 | -1.5151 | 3 | 2 |
72,476 | 2.60512 | 1.82664 | 1.46029 | 1.3169 | 75.02 | -0.2389 | 0.0162 | 0.2551 | 962.9997 | 0.161308 | -423.039764 | -423.032384 | -423.03144 | -423.070999 | 30.507 | OC12COC(C1)CC=C2 | OC12C=CCC(C1)OC2 | false | CC12CCCC(CC1)C2 | C1=CC2COC(C1)C2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
49,327 | 2.10323 | 1.69578 | 1.06004 | 1.4273 | 70.93 | -0.2527 | -0.0476 | 0.2052 | 1,106.8005 | 0.122158 | -437.865481 | -437.857109 | -437.856165 | -437.899487 | 30.381 | O=CC1C(=O)CC11CN1 | O=CC1C(=O)CC12CN2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CN2)C1 | 125.127 | 29.9117 | -0.8837 | 3 | 1 |
29,557 | 2.36624 | 1.81413 | 1.03445 | 2.7307 | 76.18 | -0.2087 | -0.0305 | 0.1782 | 1,102.511 | 0.125333 | -437.940443 | -437.932293 | -437.931349 | -437.972885 | 31.069 | CC1=COC=C(N)C1=O | Cc1cocc(N)c1=O | false | CC1CCCC(C)C1C | O=c1ccocc1 | 125.127 | 34.1274 | 0.53042 | 3 | 1 |
68,453 | 2.36404 | 1.99353 | 1.32021 | 3.1395 | 80.02 | -0.2517 | 0.0352 | 0.2869 | 1,019.7617 | 0.173018 | -403.163854 | -403.156001 | -403.155057 | -403.195829 | 31.503 | CC12CC(C1)COC2=N | CC12CC(COC1=N)C2 | false | CC1CCC2CC1(C)C2 | N=C1OCC2CC1C2 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
18,174 | 4.97666 | 1.60541 | 1.30748 | 1.8753 | 72.15 | -0.233 | -0.032 | 0.201 | 903.7179 | 0.106881 | -345.36078 | -345.35411 | -345.353166 | -345.391465 | 25.889 | C#CC1=CCC2OC12 | C#CC1=CCC2OC12 | true | CCC1CCC2CC12 | C1=CC2OC2C1 | 106.124 | 30.194 | 0.7171 | 1 | 0 |
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