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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
106,804 | 2.46643 | 1.50793 | 1.09483 | 2.5368 | 71.11 | -0.2541 | 0.0715 | 0.3256 | 1,142.8438 | 0.158163 | -460.147522 | -460.138572 | -460.137627 | -460.181265 | 33.302 | CC12COCC1(CO)O2 | CC12COCC1(CO)O2 | true | CCC12CCCC1(C)C2 | C1OCC2OC12 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
122,839 | 7.02464 | 0.49589 | 0.47012 | 2.9077 | 77.57 | -0.2461 | -0.011 | 0.2351 | 2,318.6961 | 0.178112 | -461.363517 | -461.352038 | -461.351093 | -461.402822 | 38.232 | CCOCCC(=O)CO | CCOCCC(=O)CO | true | CCCCCC(C)CC | 132.159 | 33.2028 | -0.0256 | 3 | 1 | |
122,346 | 3.3582 | 0.70254 | 0.66782 | 1.974 | 82.69 | -0.2295 | 0.0518 | 0.2813 | 1,816.3781 | 0.20411 | -425.406241 | -425.39559 | -425.394646 | -425.442695 | 38.949 | CCCCC1C(O)C1O | CCCCC1C(O)C1O | true | CCCCC1C(C)C1C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
30,385 | 4.00271 | 1.12188 | 0.88587 | 3.1221 | 84.41 | -0.2212 | -0.0235 | 0.1977 | 1,303.0515 | 0.135952 | -418.043533 | -418.034954 | -418.03401 | -418.077036 | 31.068 | CN=C1C=C(C)OC=N1 | CN=c1cc(C)ocn1 | false | CCC1CCCC(C)C1 | N=c1ccocn1 | 124.143 | 32.727 | 0.51352 | 3 | 0 |
56,864 | 2.85931 | 1.12487 | 0.96029 | 2.6537 | 78.32 | -0.2379 | -0.0226 | 0.2153 | 1,267.7872 | 0.144654 | -401.90233 | -401.893086 | -401.892142 | -401.936566 | 34.158 | CC(C#C)N1CC(=O)C1 | C#CC(C)N1CC(=O)C1 | false | CCC(C)C1CC(C)C1 | O=C1CNC1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
84,725 | 2.54847 | 1.69328 | 1.19906 | 1.6909 | 83.16 | -0.2185 | -0.0312 | 0.1873 | 1,082.2661 | 0.160347 | -385.881434 | -385.873579 | -385.872635 | -385.913675 | 31.084 | CC1C=CC=CC2OC12 | CC1C=CC=CC2OC12 | true | CC1CCCCC2CC12 | C1=CCC2OC2C=C1 | 122.167 | 36.105 | 1.5159 | 1 | 0 |
59,954 | 2.21277 | 1.17661 | 1.02594 | 2.9619 | 82.29 | -0.2545 | -0.0292 | 0.2253 | 1,346.5844 | 0.202311 | -425.449283 | -425.438376 | -425.437431 | -425.484696 | 40.645 | CC(O)CC(C)(C)C=O | CC(O)CC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
131,585 | 4.66151 | 1.0117 | 0.83559 | 2.3247 | 63.07 | -0.2819 | -0.0928 | 0.1891 | 1,254.8175 | 0.087236 | -489.856699 | -489.848553 | -489.847609 | -489.890361 | 28.056 | OCC(=O)C1=CN=NO1 | O=C(CO)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.087 | 25.7143 | -0.7554 | 5 | 1 |
128,867 | 9.39919 | 0.68044 | 0.63451 | 7.6552 | 86.37 | -0.2566 | -0.0598 | 0.1967 | 1,598.3675 | 0.080276 | -394.539946 | -394.532694 | -394.53175 | -394.572437 | 25.993 | N#CC#CC1=NNC=C1 | N#CC#Cc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 117.111 | 31.0787 | 0.28478 | 2 | 1 |
101,880 | 5.31344 | 0.58406 | 0.55241 | 0.3859 | 82.97 | -0.2528 | 0.031 | 0.2838 | 2,016.9864 | 0.177801 | -424.16701 | -424.155713 | -424.154769 | -424.204761 | 38.862 | COC(C)COCC#C | C#CCOCC(C)OC | false | CCCCCC(C)CC | 128.171 | 36.123 | 0.6711 | 2 | 0 | |
107,913 | 4.45429 | 1.10658 | 1.03085 | 2.1634 | 78.47 | -0.2451 | 0.0818 | 0.3269 | 1,227.4121 | 0.171693 | -403.091939 | -403.083652 | -403.082708 | -403.124688 | 32.276 | CC1C2N3C1CC23CO | CC1C2CC3(CO)C1N23 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1N23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
116,395 | 2.46349 | 1.42175 | 0.96221 | 3.4747 | 72.42 | -0.2518 | 0.0066 | 0.2584 | 1,238.8226 | 0.15934 | -460.199599 | -460.190807 | -460.189863 | -460.233654 | 32.19 | CCC1OCCOC1=O | CCC1OCCOC1=O | true | CCC1CCCCC1C | O=C1COCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
132,021 | 2.36116 | 1.88124 | 1.04801 | 5.6033 | 65.59 | -0.224 | -0.0309 | 0.1931 | 1,025.387 | 0.089343 | -497.886249 | -497.878775 | -497.877831 | -497.91812 | 28.269 | NC1=C(F)C(=O)C=CO1 | Nc1occc(=O)c1F | false | CC1CCCC(C)C1C | O=c1ccocc1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
25,114 | 2.99041 | 1.61794 | 1.25107 | 3.0991 | 64.4 | -0.2687 | -0.0933 | 0.1754 | 946.4545 | 0.078093 | -468.820119 | -468.813083 | -468.812139 | -468.85217 | 25.546 | N=C1OC=NC(=O)C=N1 | N=c1ncc(=O)nco1 | false | CC1CCCC(C)CC1 | N=c1ncc(=O)nco1 | 125.087 | 26.4227 | -1.09073 | 5 | 1 |
33,472 | 2.884 | 1.31304 | 1.02662 | 3.4309 | 68.78 | -0.2613 | -0.0048 | 0.2565 | 1,140.098 | 0.123786 | -437.840868 | -437.832622 | -437.831678 | -437.874595 | 29.39 | N#CC1(CO1)C1COC1 | N#CC1(C2COC2)CO1 | false | CCC1(C2CCC2)CC1 | C1OCC1C1CO1 | 125.127 | 28.605 | -0.07462 | 3 | 0 |
18,701 | 3.15437 | 2.11888 | 1.47528 | 0.304 | 79.72 | -0.2345 | 0.0291 | 0.2636 | 921.3197 | 0.179223 | -311.878203 | -311.870842 | -311.869898 | -311.909455 | 29.542 | CC1C=CCC2CC12 | CC1C=CCC2CC12 | true | CC1CCCC2CC12 | C1=CCC2CC2C1 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
81,647 | 2.69331 | 1.68402 | 1.52007 | 2.3985 | 68.22 | -0.2252 | 0.0381 | 0.2633 | 944.1499 | 0.138548 | -455.145695 | -455.138345 | -455.137401 | -455.17699 | 30.005 | NC1=NC2CC(O1)C2O | NC1=NC2CC(O1)C2O | true | CC1CC2CC(C1)C2C | C1=NC2CC(C2)O1 | 128.131 | 30.9072 | -1.1669 | 4 | 2 |
5,684 | 5.51022 | 2.37482 | 1.65957 | 4.1656 | 60.29 | -0.2208 | 0.002 | 0.2228 | 700.1568 | 0.08746 | -377.55284 | -377.547608 | -377.546664 | -377.581994 | 20.746 | O1C=CN2C=CN=C12 | c1cn2ccoc2n1 | false | C1CC2CCCC2C1 | c1cn2ccoc2n1 | 108.1 | 27.458 | 0.9273 | 3 | 0 |
110,347 | 2.99013 | 1.14015 | 0.99475 | 1.4585 | 69.08 | -0.2462 | -0.0253 | 0.2209 | 1,212.2853 | 0.13458 | -458.931947 | -458.923108 | -458.922164 | -458.966024 | 32.349 | OCC1C2C1C(=O)C2O | O=C1C(O)C2C(CO)C12 | false | CCC1C2C(C)C(C)C12 | O=C1CC2CC12 | 128.127 | 28.5696 | -1.2155 | 3 | 2 |
69,278 | 2.5092 | 1.52344 | 1.14593 | 4.2721 | 75.63 | -0.2319 | -0.0087 | 0.2232 | 1,107.3339 | 0.159974 | -423.047064 | -423.038906 | -423.037962 | -423.079595 | 32.208 | OC12CC1C(=O)CCC2 | O=C1CCCC2(O)CC12 | false | CC1CCCC2(C)CC12 | O=C1CCCC2CC12 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
59,679 | 2.07809 | 1.44916 | 0.94877 | 4.4523 | 82.83 | -0.2478 | 0.0152 | 0.263 | 1,290.0118 | 0.182587 | -383.265723 | -383.256044 | -383.2551 | -383.300416 | 35.651 | CC(C)C1CNC1C#N | CC(C)C1CNC1C#N | true | CCC1CCC1C(C)C | C1CNC1 | 124.187 | 35.7317 | 0.75398 | 2 | 1 |
120,645 | 4.43373 | 0.6865 | 0.65485 | 1.5781 | 84.18 | -0.2488 | 0.073 | 0.3218 | 1,802.6551 | 0.202943 | -425.396693 | -425.385603 | -425.384658 | -425.433344 | 39.466 | COCC1CC1(C)CO | COCC1CC1(C)CO | true | CCCC1CC1(C)CC | C1CC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
54,193 | 2.74459 | 1.48653 | 1.22546 | 2.0167 | 71.35 | -0.2355 | -0.0239 | 0.2116 | 1,071.2568 | 0.14554 | -439.049085 | -439.040296 | -439.039352 | -439.082698 | 33.153 | CC(=O)C1(O)CN2CC12 | CC(=O)C1(O)CN2CC21 | false | CC(C)C1(C)CC2CC21 | C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
61,210 | 1.8265 | 1.34984 | 0.94042 | 6.2233 | 77.09 | -0.2545 | 0.0173 | 0.2717 | 1,308.7946 | 0.157652 | -419.249403 | -419.239132 | -419.238188 | -419.285737 | 35.608 | CC(CC#N)N(C)C=O | CC(CC#N)N(C)C=O | true | CCCC(C)C(C)CC | 126.159 | 33.519 | 0.37678 | 2 | 0 | |
18,021 | 4.27529 | 1.47903 | 1.32315 | 0.4565 | 67.17 | -0.2419 | 0.0725 | 0.3143 | 970.7731 | 0.154413 | -384.89425 | -384.886644 | -384.8857 | -384.926566 | 28.301 | OCC1CC2COC12 | OCC1CC2COC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
79,066 | 2.12246 | 2.01113 | 1.67798 | 1.6293 | 81.97 | -0.2108 | 0.0045 | 0.2153 | 972.1892 | 0.171592 | -365.982698 | -365.974829 | -365.973885 | -366.014368 | 31.987 | CC1C2C3C=CC1(C)N23 | CC1C2C3C=CC1(C)N32 | false | CC1C2C3CCC1(C)C32 | C1=CC2C3CC1N23 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
27,397 | 1.92901 | 1.84209 | 0.94395 | 5.0002 | 74.54 | -0.1935 | 0.0056 | 0.1991 | 1,155.3498 | 0.113888 | -453.981087 | -453.973173 | -453.972229 | -454.013168 | 30.949 | OC1=CC(=N)C=C(O)N1 | N=c1cc(O)[nH]c(O)c1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cc1 | 126.115 | 29.977 | -0.09463 | 3 | 4 |
9,429 | 3.83903 | 0.88 | 0.75162 | 1.8058 | 76.1 | -0.2547 | 0.0735 | 0.3283 | 1,582.1776 | 0.197402 | -387.339204 | -387.328603 | -387.327659 | -387.375423 | 36.962 | CCOCC(O)CC | CCOCC(O)CC | true | CCCCC(C)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
78,384 | 2.50877 | 1.83833 | 1.51316 | 2.6562 | 73.86 | -0.2391 | 0.0537 | 0.2928 | 962.3124 | 0.160305 | -422.959089 | -422.95165 | -422.950706 | -422.990515 | 30.554 | CC1OC2C3C(O)C3C12 | CC1OC2C1C1C(O)C21 | false | CC1CC2C1C1C(C)C21 | C1OC2C1C1CC12 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
69,910 | 2.73747 | 1.76383 | 1.41473 | 2.2877 | 75 | -0.2357 | 0.0006 | 0.2364 | 967.9342 | 0.149031 | -401.917651 | -401.910363 | -401.909419 | -401.949079 | 29.601 | CC12NC1C1CC2C1=O | CC12NC1C1CC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2CC1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
88,623 | 3.70603 | 1.17945 | 1.10649 | 1.4929 | 79.1 | -0.2082 | 0.0746 | 0.2828 | 1,186.5202 | 0.170635 | -403.060211 | -403.051895 | -403.050951 | -403.093608 | 32.018 | CC1CN1C1C2COC12 | CC1CN1C1C2COC21 | false | CC1CC1C1C2CCC21 | C1OC2C1C2N1CC1 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
108,159 | 3.43394 | 1.51981 | 1.27367 | 3.2745 | 69.57 | -0.2232 | -0.0537 | 0.1696 | 991.1794 | 0.121745 | -437.726164 | -437.718431 | -437.717487 | -437.758405 | 29.491 | COC12CN=C3OC1C23 | COC12CN=C3OC1C32 | false | CCC12CCC3CC1C32 | C1N=C2OC3C1C23 | 125.127 | 30.405 | -0.1877 | 3 | 0 |
99,050 | 3.18808 | 0.89365 | 0.79077 | 3.838 | 66.75 | -0.283 | -0.017 | 0.266 | 1,448.6833 | 0.121359 | -475.061144 | -475.051223 | -475.050279 | -475.097654 | 33.596 | CC(OC(=O)CO)C#N | CC(C#N)OC(=O)CO | false | CCC(C)CC(C)CC | 129.115 | 28.2528 | -0.56602 | 4 | 1 | |
105,293 | 2.35295 | 1.14641 | 0.9135 | 2.3439 | 74.4 | -0.2544 | -0.0455 | 0.2089 | 1,282.9145 | 0.121354 | -437.820256 | -437.810836 | -437.809892 | -437.855107 | 33.691 | OCC1(NC1C=O)C#C | C#CC1(CO)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 125.127 | 31.6375 | -1.4786 | 3 | 2 |
93,987 | 2.41987 | 1.42227 | 1.17227 | 2.1595 | 69.23 | -0.2457 | -0.0521 | 0.1936 | 1,110.9345 | 0.13413 | -458.991445 | -458.982714 | -458.981769 | -459.025411 | 31.236 | CC1COC(C=O)C1=O | CC1COC(C=O)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
85,280 | 2.45174 | 1.54593 | 1.15405 | 4.0446 | 79.33 | -0.2339 | 0.0309 | 0.2648 | 1,134.5037 | 0.171612 | -403.196386 | -403.187677 | -403.186733 | -403.229288 | 33.839 | CC1NC(=O)C2CC12C | CC1NC(=O)C2CC12C | true | CC1CC(C)C2(C)CC12 | O=C1NCC2CC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
34,226 | 3.36343 | 1.57351 | 1.35771 | 1.6278 | 78.51 | -0.2426 | 0.0352 | 0.2778 | 974.4921 | 0.137039 | -384.614472 | -384.607636 | -384.606692 | -384.645452 | 28.455 | C#CC12CC3CC1OC23 | C#CC12CC3CC1OC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1OC23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
23,584 | 4.4659 | 1.25355 | 1.18912 | 0.644 | 71.84 | -0.2432 | 0.0061 | 0.2492 | 1,038.3 | 0.125643 | -437.78875 | -437.782025 | -437.781081 | -437.819866 | 27.269 | ON=C1C2CC3OC2C13 | ON=C1C2CC3OC2C13 | true | CCC1C2CC3CC2C31 | N=C1C2CC3OC2C13 | 125.127 | 29.4795 | 0.2337 | 3 | 1 |
104,568 | 2.73262 | 1.22412 | 1.01042 | 2.1607 | 69.35 | -0.2733 | -0.0521 | 0.2212 | 1,201.607 | 0.133292 | -459.004692 | -458.995668 | -458.994723 | -459.038901 | 32.343 | CCC1(CC(=O)O1)C=O | CCC1(C=O)CC(=O)O1 | false | CCC1(CC)CC(C)C1 | O=C1CCO1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
116,861 | 3.90689 | 0.56049 | 0.54798 | 0.7897 | 84.85 | -0.2495 | 0.0452 | 0.2947 | 2,103.3142 | 0.17837 | -424.199259 | -424.187673 | -424.186729 | -424.237742 | 40.747 | CC(C)(O)C#CCCO | CC(C)(O)C#CCCO | true | CCCCCC(C)(C)C | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
81,041 | 2.4849 | 1.70112 | 1.27843 | 2.5189 | 76.93 | -0.2459 | 0.0681 | 0.314 | 1,059.346 | 0.184329 | -424.228569 | -424.220399 | -424.219455 | -424.260479 | 33.616 | OC1C2CC1(O)CCC2 | OC1C2CCCC1(O)C2 | false | CC1C2CCCC1(C)C2 | C1CC2CC(C1)C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
33,635 | 3.23093 | 1.55955 | 1.383 | 4.8442 | 77.93 | -0.2369 | -0.0627 | 0.1742 | 951.4066 | 0.113529 | -379.557956 | -379.55114 | -379.550196 | -379.589057 | 26.927 | N#CC12C3CC=C1CN23 | N#CC12C3=CCC1N2C3 | false | CCC12C3CCC1C2C3 | C1=C2CN3C(C1)C23 | 118.139 | 31.538 | 0.27668 | 2 | 0 |
106,090 | 3.01279 | 1.32326 | 1.1775 | 4.0193 | 72.41 | -0.2273 | -0.0029 | 0.2244 | 1,109.4962 | 0.134952 | -421.775787 | -421.767859 | -421.766915 | -421.808726 | 29.909 | CCC12C3OC1C(=O)C23 | CCC12C3OC1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
35,835 | 2.08861 | 1.67942 | 1.02471 | 3.272 | 75.96 | -0.2707 | -0.0571 | 0.2136 | 1,115.6708 | 0.100105 | -399.52298 | -399.514839 | -399.513895 | -399.556342 | 29.282 | C#CC1OCC=C1C#N | C#CC1OCC=C1C#N | true | CCC1CCCC1CC | C1=CCOC1 | 119.123 | 32.269 | 0.46838 | 2 | 0 |
77,828 | 2.37477 | 1.46198 | 1.32492 | 3.09 | 80.15 | -0.2263 | -0.0197 | 0.2066 | 1,104.4605 | 0.170268 | -403.156171 | -403.147283 | -403.146338 | -403.189469 | 33.825 | CN1C2C(=O)CCC12C | CN1C2C(=O)CCC21C | false | CC1CCC2(C)C(C)C12 | O=C1CCC2NC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
116,026 | 2.90188 | 1.31437 | 0.9515 | 4.6145 | 78.53 | -0.2457 | -0.0602 | 0.1855 | 1,225.6219 | 0.160836 | -423.066426 | -423.058188 | -423.057244 | -423.099385 | 31.64 | OCC1CCC=CC1=O | O=C1C=CCCC1CO | false | CCC1CCCCC1C | O=C1C=CCCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
52,697 | 3.39098 | 0.7212 | 0.64299 | 3.74 | 82.3 | -0.2388 | 0.0474 | 0.2862 | 1,780.5829 | 0.157236 | -419.229713 | -419.218645 | -419.217701 | -419.26823 | 38.177 | CC#CC(C)NC(N)=O | CC#CC(C)NC(N)=O | true | CCCC(C)CC(C)C | 126.159 | 35.6311 | 0.0665 | 1 | 2 | |
111,004 | 2.44422 | 1.38456 | 1.10091 | 1.2015 | 85.07 | -0.2494 | 0.0757 | 0.3251 | 1,236.7363 | 0.206887 | -388.288485 | -388.279582 | -388.278637 | -388.321727 | 35.458 | CCC1C2CC1(O)CC2 | CCC1C2CCC1(O)C2 | false | CCC1C2CCC1(C)C2 | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
17,137 | 4.76274 | 1.27367 | 1.22377 | 3.0703 | 67.37 | -0.2556 | 0.0749 | 0.3306 | 1,038.0071 | 0.153601 | -384.89966 | -384.891874 | -384.890929 | -384.932021 | 29.342 | OC1CC(C1)C1CO1 | OC1CC(C2CO2)C1 | false | CC1CC(C2CC2)C1 | C1CC(C2CO2)C1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
106,267 | 2.96516 | 1.25325 | 1.08195 | 1.7163 | 75.89 | -0.237 | 0.0083 | 0.2453 | 1,191.2722 | 0.157531 | -423.002846 | -422.993556 | -422.992612 | -423.037118 | 34.143 | CCC12CC(O)(C1)C2=O | CCC12CC(O)(C1)C2=O | true | CCC12CC(C)(C1)C2C | O=C1C2CC1C2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
21,074 | 3.35379 | 2.03872 | 1.28845 | 1.1842 | 68.13 | -0.2006 | 0.0291 | 0.2297 | 922.2693 | 0.130406 | -379.942671 | -379.934189 | -379.933244 | -379.975805 | 29.641 | CN1N=CC(O)=C1C | Cc1c(O)cnn1C | false | CC1CCC(C)C1C | c1cn[nH]c1 | 112.132 | 29.6098 | 0.43412 | 3 | 1 |
81,611 | 4.66623 | 1.02348 | 0.9341 | 3.8967 | 73.56 | -0.238 | 0.0215 | 0.2595 | 1,231.2817 | 0.135881 | -417.924908 | -417.916761 | -417.915817 | -417.958112 | 30.789 | OC1C2CC1N2CC#N | N#CCN1C2CC1C2O | false | CCCC1C2CC1C2C | C1C2CC1N2 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
51,960 | 5.39558 | 0.69813 | 0.65195 | 3.458 | 75.95 | -0.2494 | -0.0295 | 0.2198 | 1,693.0433 | 0.146671 | -439.121546 | -439.112202 | -439.111258 | -439.157669 | 32.68 | O=CNCC(=O)C1CC1 | O=CNCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
71,460 | 4.25207 | 1.46084 | 1.30417 | 4.3633 | 60.12 | -0.2513 | 0.0036 | 0.2548 | 929.2079 | 0.1016 | -473.792475 | -473.785823 | -473.784879 | -473.823391 | 26.268 | OC12CN3C1C2OC3=O | O=C1OC2C3N1CC23O | false | CC1CC2C3C1CC23C | O=C1OC2C3CN1C32 | 127.099 | 25.7128 | -1.0659 | 3 | 1 |
109,844 | 2.43381 | 1.01055 | 0.82262 | 4.0033 | 80.67 | -0.2377 | -0.0123 | 0.2255 | 1,470.7217 | 0.179469 | -424.209791 | -424.199297 | -424.198353 | -424.246346 | 36.618 | COC1C(C)C1CC=O | COC1C(C)C1CC=O | true | CCCC1C(C)C1CC | C1CC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
108,669 | 2.22709 | 1.35149 | 0.91857 | 1.5329 | 82.3 | -0.2364 | 0.0149 | 0.2513 | 1,313.9594 | 0.182602 | -424.231114 | -424.22162 | -424.220676 | -424.265735 | 35.073 | CC1=C(CO)CCOC1 | CC1=C(CO)CCOC1 | true | CCC1CCCCC1C | C1=CCOCC1 | 128.171 | 35.2218 | 0.7155 | 2 | 1 |
29,979 | 3.24123 | 1.65252 | 1.16008 | 1.5081 | 76.96 | -0.2071 | -0.0254 | 0.1817 | 1,024.7888 | 0.126591 | -400.780929 | -400.773949 | -400.773005 | -400.812294 | 27.263 | CC1C=CC2=C1N=CO2 | CC1C=Cc2ocnc21 | false | CC1CCC2CCCC12 | C1=Cc2ocnc2C1 | 121.139 | 33.952 | 1.8049 | 2 | 0 |
94,810 | 2.31717 | 1.6352 | 1.23401 | 1.4625 | 77.93 | -0.2403 | 0.0591 | 0.2993 | 1,106.7207 | 0.182013 | -424.214947 | -424.205671 | -424.204727 | -424.249879 | 34.913 | CC1OCC2(CC2)C1O | CC1OCC2(CC2)C1O | true | CC1CCC2(CC2)C1C | C1CC2(CC2)CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
119,004 | 2.57433 | 1.16745 | 1.0245 | 0.4779 | 81.88 | -0.2543 | 0.0866 | 0.3408 | 1,338.5073 | 0.205063 | -425.447048 | -425.437147 | -425.436203 | -425.482364 | 36.794 | CCOC1(C)CCCO1 | CCOC1(C)CCCO1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
109,288 | 3.43398 | 1.04402 | 0.81257 | 3.449 | 75.46 | -0.2374 | 0.0208 | 0.2582 | 1,359.4884 | 0.148347 | -439.127432 | -439.118465 | -439.117521 | -439.161951 | 32.333 | OCC1=CCNC(=O)C1 | O=C1CC(CO)=CCN1 | false | CCC1CCCC(C)C1 | O=C1CC=CCN1 | 127.143 | 32.7955 | -0.575 | 2 | 2 |
107,577 | 2.63756 | 1.54374 | 1.12623 | 2.9221 | 80.21 | -0.2515 | 0.0279 | 0.2795 | 1,139.6761 | 0.172294 | -403.167227 | -403.158775 | -403.157831 | -403.200172 | 32.545 | CCC12CC1COC2=N | CCC12CC1COC2=N | true | CCC12CC1CCC2C | N=C1OCC2CC12 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
65,080 | 3.0048 | 1.40351 | 1.2485 | 1.7337 | 82.55 | -0.2326 | 0.0922 | 0.3248 | 1,114.6284 | 0.181831 | -387.0162 | -387.007795 | -387.006851 | -387.049108 | 33.423 | CC1(CC1)C12CC(C1)O2 | CC1(C23CC(C2)O3)CC1 | false | CC1(C23CC(C2)C3)CC1 | C1CC1C12CC(C1)O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
43,784 | 4.23183 | 1.23239 | 1.11478 | 2.9122 | 71.92 | -0.2391 | -0.0242 | 0.2148 | 1,068.8736 | 0.111571 | -420.58011 | -420.572709 | -420.571764 | -420.611896 | 29.051 | O=C1CC2(CC1O2)C#C | C#CC12CC(=O)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | O=C1CC2CC1O2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
45,567 | 3.09208 | 1.44064 | 1.25518 | 4.3165 | 74.15 | -0.2324 | 0.0644 | 0.2969 | 1,057.5268 | 0.163381 | -419.281741 | -419.273978 | -419.273034 | -419.31451 | 30.139 | O=C1NC2CCCC2N1 | O=C1NC2CCCC2N1 | true | CC1CC2CCCC2C1 | O=C1NC2CCCC2N1 | 126.159 | 33.0944 | 0.2203 | 1 | 2 |
121,048 | 3.12396 | 1.00735 | 0.87972 | 3.6838 | 72.37 | -0.2644 | 0.0136 | 0.278 | 1,388.6026 | 0.158954 | -460.219075 | -460.210093 | -460.209149 | -460.253943 | 32.284 | CCOC1CCC(=O)O1 | CCOC1CCC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 130.143 | 30.74 | 0.686 | 3 | 0 |
87,695 | 2.72632 | 1.2339 | 1.02733 | 1.9785 | 70.68 | -0.2361 | -0.0501 | 0.186 | 1,203.6977 | 0.13274 | -458.94132 | -458.932114 | -458.93117 | -458.976313 | 32.955 | CC1OC11CC(O)C1=O | CC1OC12CC(O)C2=O | false | CC1CC2(CC2C)C1C | O=C1CCC12CO2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
115,995 | 2.09499 | 1.65722 | 1.02234 | 2.8406 | 79.85 | -0.2148 | -0.0642 | 0.1506 | 1,192.4213 | 0.159504 | -419.228758 | -419.219566 | -419.218621 | -419.263582 | 32.518 | CCN1CCN=C1C=O | CCN1CCN=C1C=O | true | CCC1CCCC1CC | C1=NCCN1 | 126.159 | 35.613 | -0.0807 | 3 | 0 |
36,197 | 3.48199 | 1.19986 | 1.06177 | 1.3968 | 73.38 | -0.2497 | 0.0359 | 0.2856 | 1,154.0192 | 0.134312 | -421.742814 | -421.734539 | -421.733595 | -421.776188 | 30.89 | C#CCC12COC1CO2 | C#CCC12COC1CO2 | true | CCCC12CCC1CC2 | C1OC2COC12 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
241 | 7.62965 | 2.075 | 1.80193 | 2.6833 | 48.15 | -0.2505 | -0.0381 | 0.2124 | 667.8025 | 0.09322 | -306.397642 | -306.390688 | -306.389744 | -306.429362 | 22.667 | CC(=O)CC=O | CC(=O)CC=O | true | CCCC(C)C | 86.09 | 21.362 | 0.1644 | 2 | 0 | |
29,694 | 2.44297 | 1.5922 | 0.98077 | 1.6588 | 76.19 | -0.1822 | 0.0485 | 0.2307 | 1,192.9397 | 0.147808 | -435.307004 | -435.297273 | -435.296328 | -435.341734 | 34.733 | CN1C(C)=NC(N)=C1O | Cc1nc(N)c(O)n1C | false | CC1CC(C)C(C)C1C | c1c[nH]cn1 | 127.147 | 34.0222 | 0.01632 | 4 | 2 |
40,717 | 4.78941 | 0.9113 | 0.90083 | 1.4978 | 79.89 | -0.2294 | 0.0726 | 0.3021 | 1,363.831 | 0.170645 | -403.077015 | -403.068736 | -403.067792 | -403.11032 | 32.041 | C1CN1C1CC2(CO2)C1 | C1CN1C1CC2(CO2)C1 | true | C1CC1C1CC2(CC2)C1 | C1CN1C1CC2(CO2)C1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
36,637 | 5.50039 | 0.723 | 0.71068 | 0.7756 | 89.72 | -0.2575 | 0.0591 | 0.3167 | 1,645.8092 | 0.182708 | -349.869338 | -349.860674 | -349.85973 | -349.903422 | 33.454 | C#CCCC1C2CC1C2 | C#CCCC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
86,244 | 2.01648 | 1.34639 | 0.88201 | 3.0203 | 79.25 | -0.2468 | -0.0157 | 0.2311 | 1,351.6841 | 0.181709 | -424.254075 | -424.244541 | -424.243597 | -424.289115 | 35.226 | CC1CC(O)C(C1)C=O | CC1CC(O)C(C=O)C1 | false | CCC1CC(C)CC1C | C1CCCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
99,263 | 4.17817 | 0.79029 | 0.73814 | 2.0921 | 72.51 | -0.2505 | 0.0037 | 0.2542 | 1,607.2806 | 0.169144 | -477.451223 | -477.440558 | -477.439614 | -477.48808 | 37.456 | CC(O)COC(=O)CN | CC(O)COC(=O)CN | true | CCC(C)CCC(C)C | 133.147 | 31.6942 | -1.1309 | 4 | 2 | |
124,340 | 2.71033 | 1.7047 | 1.05432 | 1.6661 | 74.54 | -0.2082 | -0.0295 | 0.1787 | 1,083.8972 | 0.125262 | -434.123979 | -434.115752 | -434.114808 | -434.156773 | 30.906 | CC(=O)N1N=CC=C1N | CC(=O)n1nccc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.131 | 32.9399 | 0.1254 | 4 | 1 |
54,656 | 3.89171 | 1.11305 | 0.87043 | 7.7947 | 70.53 | -0.2218 | -0.0443 | 0.1774 | 1,244.7481 | 0.113456 | -454.011769 | -454.003732 | -454.002788 | -454.044455 | 30.273 | [O-]C(=O)C1=CCC(=[NH2+])N1 | [NH2+]=C1CC=C(C(=O)[O-])N1 | false | CC1CCC(C(C)C)C1 | [NH2+]=C1CC=CN1 | 126.115 | 27.7751 | -3.2289 | 2 | 2 |
80,395 | 2.16513 | 1.61802 | 1.38485 | 2.1604 | 82.76 | -0.2218 | 0.0688 | 0.2907 | 1,107.998 | 0.191688 | -404.308651 | -404.298819 | -404.297875 | -404.342185 | 38.154 | CN1C2CC(C)(O)C12C | CN1C2CC(C)(O)C21C | false | CC1C2CC(C)(C)C12C | C1CC2NC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
117,214 | 3.77473 | 0.80265 | 0.72135 | 1.8735 | 77.31 | -0.2435 | 0.0128 | 0.2563 | 1,608.9303 | 0.168655 | -440.283662 | -440.273359 | -440.272415 | -440.320065 | 36.071 | CC1CN1C(=O)CCO | CC1CN1C(=O)CCO | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
90,691 | 2.43219 | 1.56381 | 1.25858 | 2.7444 | 71.13 | -0.2485 | 0.0092 | 0.2577 | 1,050.8802 | 0.14845 | -439.083304 | -439.075014 | -439.07407 | -439.116416 | 32.23 | NC(=O)C1C2CC(O)C12 | NC(=O)C1C2CC(O)C21 | false | CC(C)C1C2CC(C)C21 | C1CC2CC12 | 127.143 | 30.2882 | -0.9015 | 2 | 2 |
121,921 | 3.74408 | 0.61134 | 0.5864 | 2.386 | 86.68 | -0.2487 | 0.0679 | 0.3167 | 2,040.6013 | 0.225679 | -426.619962 | -426.608013 | -426.607069 | -426.657851 | 42.302 | COCCC(C)C(C)O | COCCC(C)C(C)O | true | CCCCC(C)C(C)C | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
97,640 | 3.16977 | 0.69866 | 0.61431 | 1.4055 | 79.32 | -0.2296 | -0.0356 | 0.1939 | 1,819.99 | 0.14439 | -439.035598 | -439.024756 | -439.023812 | -439.073858 | 36.252 | CNC(C=O)C#CCO | CNC(C#CCO)C=O | false | CCCCC(CC)CC | 127.143 | 33.7735 | -1.231 | 3 | 2 | |
14,466 | 3.6797 | 2.11263 | 2.08899 | 1.3539 | 69.61 | -0.2372 | 0.0824 | 0.3196 | 763.5809 | 0.157027 | -347.813601 | -347.807465 | -347.806521 | -347.843266 | 26.336 | OC12CC3CC1C2C3 | OC12CC3CC1C2C3 | true | CC12CC3CC1C2C3 | C1C2CC3C1C3C2 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
129,500 | 2.94572 | 1.74552 | 1.09605 | 4.1682 | 60.8 | -0.2558 | -0.03 | 0.2259 | 991.7196 | 0.091704 | -486.139816 | -486.132542 | -486.131598 | -486.171737 | 26.908 | NC(=O)N1N=CN=C1O | NC(=O)n1ncnc1O | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 128.091 | 26.6682 | -1.0895 | 5 | 2 |
30,968 | 2.47738 | 1.42082 | 0.94909 | 2.9041 | 66.44 | -0.2054 | 0.0398 | 0.2452 | 1,196.0192 | 0.111311 | -491.082848 | -491.073911 | -491.072966 | -491.117081 | 31.61 | CNC1=C(O)OC(=N)O1 | CNc1oc(=N)oc1O | false | CCC1CC(C)CC1C | N=c1occo1 | 130.103 | 28.0402 | 0.09937 | 5 | 3 |
126,534 | 4.82638 | 0.88298 | 0.79918 | 5.233 | 76.95 | -0.2531 | -0.0874 | 0.1657 | 1,439.423 | 0.13504 | -414.14348 | -414.134874 | -414.13393 | -414.178483 | 30.229 | CCCC1=CN=NN=N1 | CCCc1cnnnn1 | false | CCCC1CCCCC1 | c1cnnnn1 | 124.147 | 31.617 | 0.2191 | 4 | 0 |
22,259 | 2.44504 | 1.03916 | 0.87081 | 1.7541 | 81.88 | -0.2344 | 0.0182 | 0.2526 | 1,445.6073 | 0.190207 | -441.451893 | -441.440496 | -441.439551 | -441.488999 | 41.161 | CC(O)C(C)C(C)=NO | CC(=NO)C(C)C(C)O | false | CCC(C)C(C)C(C)C | 131.175 | 35.7403 | 0.8534 | 3 | 2 | |
104,705 | 2.56271 | 1.20074 | 0.97597 | 3.3946 | 72.07 | -0.2468 | -0.0249 | 0.2219 | 1,253.2307 | 0.156164 | -460.153532 | -460.144001 | -460.143056 | -460.188116 | 35.135 | COC1(CO)CC(=O)C1 | COC1(CO)CC(=O)C1 | true | CCC1(CC)CC(C)C1 | O=C1CCC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
103,403 | 2.56994 | 1.51748 | 1.33488 | 2.6091 | 69.26 | -0.2436 | -0.0083 | 0.2352 | 1,021.5842 | 0.136027 | -455.088837 | -455.080635 | -455.079691 | -455.121338 | 31.679 | OCC1(O)C2CN2C1=N | N=C1N2CC2C1(O)CO | false | CCC1(C)C(C)C2CC21 | N=C1CC2CN12 | 128.131 | 30.2563 | -1.61513 | 3 | 3 |
44,415 | 3.59714 | 1.50137 | 1.47452 | 3.497 | 74.75 | -0.2301 | 0.0206 | 0.2507 | 950.129 | 0.138133 | -417.88849 | -417.881822 | -417.880878 | -417.919269 | 27.739 | N=C1OC2C3CC12NC3 | N=C1OC2C3CNC12C3 | false | CC1CC2C3CCC12C3 | N=C1OC2C3CNC12C3 | 124.143 | 31.4404 | -0.27563 | 3 | 2 |
95,173 | 2.64172 | 1.41793 | 1.07439 | 1.7812 | 70.37 | -0.2223 | 0.0652 | 0.2875 | 1,140.4106 | 0.159111 | -460.135904 | -460.127471 | -460.126526 | -460.168515 | 33.387 | OC1COC2CC2(O)C1 | OC1COC2CC2(O)C1 | true | CC1CCC2CC2(C)C1 | C1COC2CC2C1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
109,903 | 2.73651 | 1.44746 | 1.21759 | 2.8599 | 70.14 | -0.2413 | 0.0513 | 0.2926 | 1,077.7126 | 0.160202 | -460.113928 | -460.105751 | -460.104807 | -460.146767 | 31.601 | OCC1C(O)C2COC12 | OCC1C(O)C2COC12 | true | CCC1C(C)C2CCC12 | C1CC2OCC12 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
93,781 | 3.08644 | 1.22828 | 0.92186 | 1.1018 | 90.72 | -0.2106 | -0.0241 | 0.1865 | 1,325.2323 | 0.182314 | -387.103046 | -387.093982 | -387.093038 | -387.136904 | 34.675 | CC1OCC(C)=CC=C1 | CC1=CC=CC(C)OC1 | false | CC1CCCC(C)CC1 | C1=CCOCC=C1 | 124.183 | 38.311 | 1.9076 | 1 | 0 |
78,901 | 2.79963 | 2.0397 | 1.63288 | 1.3138 | 76.69 | -0.237 | 0.0725 | 0.3095 | 890.1935 | 0.16248 | -385.846479 | -385.839992 | -385.839048 | -385.876894 | 28.075 | OC1C2C3C2C2C3CC12 | OC1C2CC3C2C2C1C32 | false | CC1C2CC3C2C2C1C32 | C1C2CC3C4C1C2C34 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
113,143 | 2.10395 | 1.01794 | 0.75451 | 2.3961 | 85.5 | -0.2345 | 0.0441 | 0.2785 | 1,571.9378 | 0.168593 | -403.098592 | -403.087891 | -403.086947 | -403.135959 | 37.579 | CC#CC1(C)NC1CO | CC#CC1(C)NC1CO | true | CCCC1(C)CC1CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
126,643 | 6.15537 | 0.72646 | 0.66908 | 1.1803 | 73.53 | -0.2472 | -0.0161 | 0.2311 | 1,664.3608 | 0.134943 | -455.127176 | -455.118363 | -455.117419 | -455.162902 | 30.719 | CCCN=C1OC=NO1 | CCCN=c1ocno1 | false | CCCCC1CCCC1 | N=c1ocno1 | 128.131 | 29.49 | 0.5783 | 4 | 0 |
72,328 | 2.55038 | 1.9478 | 1.58344 | 0.1939 | 87.26 | -0.232 | 0.0151 | 0.2471 | 965.0598 | 0.18462 | -349.885901 | -349.878712 | -349.877768 | -349.916725 | 31.226 | CC12CC=CC11CC2C1 | CC12CC=CC13CC2C3 | false | CC12CCCC13CC2C3 | C1=CC23CC(C2)C3C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
76,112 | 3.24704 | 1.28843 | 1.1113 | 2.9776 | 78.45 | -0.2349 | 0.0472 | 0.2821 | 1,141.6242 | 0.146203 | -401.871991 | -401.863131 | -401.862187 | -401.905184 | 33.999 | CC12NC1C(C#C)C2O | C#CC1C(O)C2(C)NC12 | false | CCC1C(C)C2(C)CC12 | C1CC2NC12 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
45,554 | 3.82711 | 1.37688 | 1.1555 | 3.1943 | 65.04 | -0.2557 | 0.052 | 0.3077 | 1,037.4719 | 0.126916 | -475.044091 | -475.037046 | -475.036102 | -475.0769 | 26.415 | N=C1OC2COCC2O1 | N=C1OC2COCC2O1 | true | CC1CC2CCCC2C1 | N=C1OC2COCC2O1 | 129.115 | 28.2917 | -0.26463 | 4 | 1 |
52,117 | 3.40497 | 1.12891 | 0.94956 | 4.5187 | 72.34 | -0.2323 | 0.0229 | 0.2552 | 1,232.9633 | 0.147508 | -439.059751 | -439.051144 | -439.0502 | -439.094125 | 31.35 | O=CNCC12CC1OC2 | O=CNCC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
62,063 | 4.5111 | 0.78839 | 0.73195 | 3.2941 | 73.67 | -0.2607 | 0.0075 | 0.2683 | 1,535.5672 | 0.145592 | -439.058651 | -439.049026 | -439.048082 | -439.094587 | 34.063 | OC(COC1CC1)C#N | N#CC(O)COC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
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