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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
110,638 | 2.42684 | 1.3916 | 1.06453 | 1.5155 | 86.28 | -0.2092 | 0.071 | 0.2802 | 1,256.2819 | 0.193503 | -367.124416 | -367.11537 | -367.114426 | -367.157919 | 35.374 | CCC1N2C3CC3C12C | CCC1N2C3CC3C12C | true | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
94,584 | 3.11536 | 0.91622 | 0.83349 | 3.4062 | 84.63 | -0.2397 | 0.0353 | 0.275 | 1,509.8956 | 0.193265 | -404.383241 | -404.37298 | -404.372036 | -404.419957 | 36.932 | CC1CCC1NC(C)=O | CC(=O)NC1CCC1C | false | CC(C)CC1CCC1C | C1CCC1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
30,916 | 2.12827 | 1.64512 | 0.99423 | 1.9787 | 79.55 | -0.2147 | 0.0221 | 0.2368 | 1,209.0873 | 0.159758 | -419.249006 | -419.2395 | -419.238556 | -419.283523 | 33.984 | CN1C=NC(C)=C1CO | Cc1ncn(C)c1CO | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 126.159 | 33.8678 | 0.22082 | 3 | 1 |
66,326 | 2.46859 | 1.3919 | 1.28545 | 1.5042 | 83.49 | -0.2421 | 0.0104 | 0.2525 | 1,116.1724 | 0.158352 | -385.858976 | -385.850192 | -385.849248 | -385.892003 | 33.985 | CC1(COCC=C1)C#C | C#CC1(C)C=CCOC1 | false | CCC1(C)CCCCC1 | C1=CCOCC1 | 122.167 | 36.899 | 1.2123 | 1 | 0 |
84,839 | 2.25718 | 1.82714 | 1.23806 | 2.4138 | 79.75 | -0.2424 | 0.0225 | 0.2649 | 1,074.5332 | 0.1725 | -403.143855 | -403.135591 | -403.134647 | -403.176212 | 33.029 | CC12NC1CC=CC2O | CC12NC1CC=CC2O | true | CC1CCCC2CC12C | C1=CCC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
72,087 | 2.98016 | 1.81125 | 1.6389 | 0.9548 | 70.8 | -0.2175 | 0.0086 | 0.226 | 883.1937 | 0.138194 | -421.818446 | -421.811878 | -421.810934 | -421.848815 | 28.096 | OC12CC3OC1C2C=C3 | OC12CC3C=CC1C2O3 | false | CC12CC3CCC1C2C3 | C1=CC2C3CC1OC23 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
60,072 | 2.31036 | 1.13107 | 0.96439 | 1.6356 | 84.87 | -0.26 | 0.0249 | 0.285 | 1,366.1531 | 0.178958 | -387.042328 | -387.032067 | -387.031123 | -387.077669 | 38.122 | CC(C)CC1(CO1)C#C | C#CC1(CC(C)C)CO1 | false | CCC1(CC(C)C)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
132,184 | 1.96084 | 1.79754 | 0.94331 | 2.3342 | 73.97 | -0.2241 | -0.0212 | 0.2029 | 1,163.9998 | 0.112448 | -461.948479 | -461.940759 | -461.939815 | -461.980804 | 29.132 | CC1=CC(=N)C=C(F)O1 | Cc1cc(=N)cc(F)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccocc1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
115,929 | 3.70179 | 1.19299 | 1.0088 | 1.5897 | 75.61 | -0.2218 | 0.0888 | 0.3106 | 1,223.5033 | 0.171929 | -440.246694 | -440.238292 | -440.237348 | -440.279991 | 31.723 | COC1CN2CC2CO1 | COC1CN2CC2CO1 | true | CCC1CCC2CC2C1 | C1CN2CC2CO1 | 129.159 | 32.11 | -0.3267 | 3 | 0 |
121,568 | 6.78204 | 0.38693 | 0.37879 | 1.2949 | 86.97 | -0.2424 | 0.0413 | 0.2837 | 2,868.7618 | 0.179248 | -424.177322 | -424.165767 | -424.164823 | -424.217081 | 38.407 | COCC#CCCCO | COCC#CCCCO | true | CCCCCCCCC | 128.171 | 35.9718 | 0.4087 | 2 | 1 | |
4,598 | 5.48207 | 1.55545 | 1.22083 | 3.5488 | 74.13 | -0.2087 | -0.0439 | 0.1648 | 958.9218 | 0.120048 | -362.701996 | -362.694969 | -362.694025 | -362.733151 | 26.621 | CC1=COC(=N)C=C1 | Cc1ccc(=N)oc1 | false | CC1CCC(C)CC1 | N=c1cccco1 | 109.128 | 29.2997 | 1.06749 | 2 | 1 |
104,326 | 3.01477 | 1.2918 | 1.21571 | 3.3336 | 70.11 | -0.2264 | 0.0573 | 0.2837 | 1,103.4312 | 0.159102 | -460.137108 | -460.128645 | -460.127701 | -460.169858 | 33.126 | OCC1(O)COC2CC12 | OCC1(O)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
26,794 | 3.82234 | 1.08147 | 0.84795 | 5.2977 | 80.93 | -0.1958 | -0.0099 | 0.1859 | 1,275.1782 | 0.115164 | -413.034779 | -413.026239 | -413.025295 | -413.067721 | 31.775 | NC1=C(N)C=C(N1)C#N | N#Cc1cc(N)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 122.131 | 34.3325 | 0.05078 | 3 | 3 |
36,112 | 3.38552 | 1.24653 | 1.07909 | 2.6677 | 75.45 | -0.222 | 0.0252 | 0.2472 | 1,131.3213 | 0.136385 | -380.796015 | -380.78833 | -380.787386 | -380.828616 | 29.843 | N#CCC12NC1C1CC21 | N#CCC12NC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
131,528 | 3.78085 | 1.32518 | 1.03123 | 0.6229 | 69.57 | -0.2019 | -0.0021 | 0.1999 | 1,097.4748 | 0.114314 | -450.08511 | -450.077311 | -450.076367 | -450.117746 | 28.954 | OC1CN2C1=NNC2=N | N=c1[nH]nc2n1CC2O | false | CC1CC2C(C)CCC12 | N=c1[nH]nc2n1CC2 | 126.119 | 27.3922 | -1.26233 | 4 | 3 |
36,592 | 3.03491 | 0.92721 | 0.77328 | 3.911 | 70.51 | -0.3171 | -0.0153 | 0.3019 | 1,406.8747 | 0.11148 | -416.809107 | -416.800263 | -416.799318 | -416.843747 | 30.776 | N#CCCC1(CO1)C#N | N#CCCC1(C#N)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 122.127 | 29.143 | 0.58276 | 3 | 0 |
46,362 | 3.31366 | 1.09982 | 0.87147 | 1.0797 | 76.81 | -0.252 | -0.0308 | 0.2212 | 1,330.6416 | 0.158677 | -423.008875 | -423.000379 | -422.999435 | -423.043072 | 31.143 | O=C1COC1C1CCC1 | O=C1COC1C1CCC1 | true | CC1CCC1C1CCC1 | O=C1COC1C1CCC1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
79,862 | 2.82886 | 1.74256 | 1.25113 | 3.254 | 70.98 | -0.241 | 0.0627 | 0.3037 | 1,002.4536 | 0.149117 | -439.021953 | -439.014674 | -439.01373 | -439.053178 | 30.02 | OC1C2N3CCC2(O)C13 | OC1C2N3CCC2(O)C13 | true | CC1C2C3CCC2(C)C13 | C1CN2C3CC2C13 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
48,284 | 3.15192 | 0.94758 | 0.80475 | 5.9121 | 74.79 | -0.2505 | -0.0353 | 0.2152 | 1,429.624 | 0.146188 | -439.106806 | -439.097514 | -439.09657 | -439.142328 | 32.517 | O=CN(CC1CC1)C=O | O=CN(C=O)CC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 127.143 | 31.558 | 0.0112 | 2 | 0 |
61,121 | 2.07258 | 1.32366 | 1.0195 | 1.4111 | 75.11 | -0.2611 | -0.0658 | 0.1953 | 1,215.3565 | 0.130513 | -421.810481 | -421.800214 | -421.79927 | -421.846563 | 35.653 | CC(CC#C)(C=O)C=O | C#CCC(C)(C=O)C=O | false | CCCC(C)(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
7,154 | 3.93739 | 0.79876 | 0.6927 | 0.0702 | 88.15 | -0.2389 | 0.0644 | 0.3034 | 1,715.73 | 0.197605 | -313.061838 | -313.050927 | -313.049983 | -313.100334 | 37.378 | CCCC(C)C#CC | CC#CC(C)CCC | false | CCCC(C)CCC | 110.2 | 37.522 | 2.4459 | 0 | 0 | |
74,785 | 3.23002 | 1.46999 | 1.43381 | 4.0324 | 65.17 | -0.2549 | -0.0295 | 0.2254 | 963.9047 | 0.11335 | -457.789816 | -457.782829 | -457.781884 | -457.821255 | 27.038 | CC1=CC2OC1OC2=O | CC1=CC2OC1OC2=O | true | CC1CC2CC1CC2C | O=C1OC2C=CC1O2 | 126.111 | 28.51 | 0.2144 | 3 | 0 |
131,899 | 4.56461 | 1.08486 | 0.88133 | 5.3746 | 71.98 | -0.2593 | -0.0851 | 0.1741 | 1,240.2662 | 0.100371 | -473.772178 | -473.764409 | -473.763464 | -473.805112 | 27.715 | CC1=COC(=C1)N(=O)=O | Cc1coc([N+](=O)[O-])c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 127.099 | 30.0994 | 1.49622 | 3 | 0 |
58,081 | 1.83605 | 1.71159 | 1.12512 | 5.1175 | 70.85 | -0.2897 | -0.0069 | 0.2828 | 1,120.8011 | 0.12007 | -437.847378 | -437.837354 | -437.83641 | -437.881794 | 36.458 | CC(O)C(O)(C#C)C#N | C#CC(O)(C#N)C(C)O | false | CCC(C)(CC)C(C)C | 125.127 | 31.0766 | -0.74492 | 3 | 2 | |
93,441 | 2.40203 | 1.58992 | 1.17826 | 4.1418 | 70.55 | -0.2691 | -0.0018 | 0.2673 | 1,075.674 | 0.137499 | -455.209754 | -455.2014 | -455.200456 | -455.243088 | 30.853 | CC1CNC(=O)OC1=N | CC1CNC(=O)OC1=N | true | CC1CCC(C)C(C)C1 | N=C1CCNC(=O)O1 | 128.131 | 31.3744 | 0.33957 | 3 | 2 |
77,724 | 2.20831 | 1.99758 | 1.56418 | 1.0566 | 73.83 | -0.2244 | 0.0513 | 0.2757 | 964.3397 | 0.159668 | -422.96324 | -422.955446 | -422.954502 | -422.995193 | 30.639 | CC1C23CCOC12CO3 | CC1C23CCOC12CO3 | true | CC1C23CCCC12CC3 | C1CC23CC2(CO3)O1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
60,426 | 3.37222 | 0.72186 | 0.67751 | 5.3741 | 79.28 | -0.2475 | 0.0215 | 0.269 | 1,749.2149 | 0.193204 | -441.523465 | -441.513011 | -441.512067 | -441.560049 | 37.665 | CC(C)C[NH2+]CC([O-])=O | CC(C)C[NH2+]CC(=O)[O-] | false | CC(C)CCCC(C)C | 131.175 | 31.5044 | -2.0443 | 2 | 1 | |
91,805 | 2.46397 | 1.40876 | 1.1657 | 1.5087 | 84.2 | -0.2353 | 0.0721 | 0.3074 | 1,195.7919 | 0.205638 | -388.291543 | -388.282242 | -388.281298 | -388.325072 | 37.006 | CC1CC2CC2(O)C1C | CC1CC2CC2(O)C1C | true | CC1CC2CC2(C)C1C | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
121,186 | 2.46519 | 1.08992 | 0.83547 | 1.6037 | 85.6 | -0.2425 | 0.0522 | 0.2948 | 1,458.9829 | 0.180325 | -387.040485 | -387.030535 | -387.029591 | -387.075985 | 36.338 | CCOC1CCC1C#C | C#CC1CCC1OCC | false | CCCC1CCC1CC | C1CCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
908 | 6.1468 | 2.96763 | 2.00138 | 4.1255 | 51.09 | -0.2655 | -0.0496 | 0.2159 | 575.5169 | 0.069314 | -355.514134 | -355.508965 | -355.508021 | -355.543475 | 18.417 | N=C1N=COC=N1 | N=c1ncocn1 | false | CC1CCCCC1 | N=c1ncocn1 | 97.077 | 20.1527 | -0.45093 | 4 | 1 |
115,636 | 2.44333 | 1.15144 | 0.98217 | 2.1999 | 79.02 | -0.2505 | 0.0708 | 0.3214 | 1,306.7427 | 0.181443 | -424.187015 | -424.177454 | -424.17651 | -424.221692 | 35.9 | OCC1CCC11CC1O | OCC1CCC12CC2O | false | CCC1CCC12CC2C | C1CC2(C1)CC2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
28,647 | 5.60063 | 0.99086 | 0.84238 | 6.7456 | 86.95 | -0.2213 | -0.0299 | 0.1914 | 1,281.4866 | 0.115687 | -379.761534 | -379.754013 | -379.753069 | -379.793371 | 29.211 | NC1=CC=C(C=C1)C#N | N#Cc1ccc(N)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 118.139 | 35.5694 | 1.14048 | 2 | 1 |
2,056 | 5.3113 | 2.74199 | 1.90934 | 2.1195 | 51.04 | -0.2799 | -0.0294 | 0.2506 | 626.1609 | 0.091807 | -360.559076 | -360.55341 | -360.552466 | -360.588698 | 20.591 | O=C1CCN=CO1 | O=C1CCN=CO1 | true | CC1CCCCC1 | O=C1CCN=CO1 | 99.089 | 24.068 | -0.0384 | 3 | 0 |
127,975 | 4.89802 | 1.08065 | 0.89513 | 0.9103 | 79.65 | -0.2465 | -0.086 | 0.1606 | 1,281.6552 | 0.122776 | -434.045159 | -434.036481 | -434.035536 | -434.079089 | 30.796 | CN=C1ON=C(C)N=C1 | CN=c1cnc(C)no1 | false | CCC1CCC(C)CC1 | N=c1cncno1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
52,177 | 6.16154 | 0.6091 | 0.5852 | 1.2379 | 74.99 | -0.255 | -0.0301 | 0.2249 | 1,813.3261 | 0.146092 | -439.118191 | -439.1089 | -439.107956 | -439.153948 | 32.561 | O=CCCC1CC(=O)N1 | O=CCCC1CC(=O)N1 | true | CCCCC1CC(C)C1 | O=C1CCN1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
93,450 | 2.75137 | 1.37746 | 0.98983 | 3.6989 | 73.05 | -0.2423 | -0.0366 | 0.2057 | 1,183.3019 | 0.147149 | -439.125653 | -439.117101 | -439.116157 | -439.159275 | 32.14 | CC1NCC(=O)CC1=O | CC1NCC(=O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1CNCC(=O)C1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
48,961 | 3.15987 | 1.68148 | 1.41335 | 2.5159 | 71.9 | -0.2523 | -0.0396 | 0.2127 | 940.6663 | 0.136901 | -421.79199 | -421.785081 | -421.784137 | -421.823551 | 27.339 | O=CC12OC3CC1CC23 | O=CC12OC3CC1CC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
117,726 | 3.7243 | 0.70256 | 0.67977 | 2.9745 | 79.15 | -0.2546 | 0.072 | 0.3266 | 1,766.1137 | 0.20226 | -462.549 | -462.537434 | -462.53649 | -462.586079 | 41.251 | COCC(C)(O)CCO | COCC(C)(O)CCO | true | CCCC(C)(C)CCC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
127,920 | 3.17609 | 1.4838 | 1.01764 | 2.4177 | 74.98 | -0.2351 | -0.0473 | 0.1878 | 1,104.3179 | 0.112829 | -450.099516 | -450.091269 | -450.090325 | -450.133193 | 29.732 | CN=C1NC=NOC1=N | CN=c1[nH]cnoc1=N | false | CCC1CCCCC1C | N=c1[nH]cnoc1=N | 126.119 | 28.1954 | -0.98733 | 4 | 2 |
101,020 | 2.91091 | 0.98785 | 0.85335 | 1.9844 | 81.11 | -0.2618 | 0.0788 | 0.3406 | 1,469.4503 | 0.203871 | -425.410368 | -425.399879 | -425.398935 | -425.44603 | 38.873 | CCC(C)C1(CO)CO1 | CCC(C)C1(CO)CO1 | true | CCC(C)C1(CC)CC1 | C1CO1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
102,362 | 1.86221 | 1.35371 | 1.31163 | 4.3212 | 69.19 | -0.2671 | -0.0471 | 0.22 | 1,141.5972 | 0.132915 | -455.138033 | -455.127696 | -455.126752 | -455.173771 | 35.478 | CNC(CO)(C=O)C#N | CNC(C#N)(C=O)CO | false | CCC(CC)(CC)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
123,439 | 3.85317 | 1.15983 | 1.09018 | 1.7125 | 69.05 | -0.2435 | -0.0374 | 0.2061 | 1,125.6679 | 0.127336 | -430.203827 | -430.196326 | -430.195382 | -430.237013 | 27.235 | C(C1CN1)C1=NNN=N1 | C1NC1Cc1nn[nH]n1 | false | C1CCC(CC2CC2)C1 | C1NC1Cc1nn[nH]n1 | 125.135 | 29.6724 | -1.286 | 4 | 2 |
24,263 | 3.97807 | 1.60052 | 1.24768 | 1.353 | 74.7 | -0.1784 | 0.0232 | 0.2015 | 970.9185 | 0.127747 | -400.741475 | -400.735105 | -400.734161 | -400.772013 | 26.47 | C1C2NC3=C(OC=C3)C12 | c1cc2c(o1)C1CC1N2 | false | C1CC2CC3CC3C2C1 | c1cc2c(o1)C1CC1N2 | 121.139 | 33.4767 | 1.561 | 2 | 1 |
41,851 | 2.29027 | 1.97793 | 1.58854 | 1.627 | 81.67 | -0.2371 | 0.0163 | 0.2534 | 969.9451 | 0.187143 | -387.115043 | -387.108005 | -387.107061 | -387.145998 | 29.831 | C1CC2CC=CC(C2)O1 | C1=CC2CC(C1)CCO2 | false | C1CC2CCCC(C1)C2 | C1=CC2CC(C1)CCO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
102,568 | 1.81024 | 1.21797 | 0.85374 | 1.7135 | 82.38 | -0.25 | 0.0786 | 0.3286 | 1,462.1237 | 0.204018 | -425.399282 | -425.388514 | -425.38757 | -425.435428 | 39.511 | CCC(CO)C1CC1O | CCC(CO)C1CC1O | true | CCC(CC)C1CC1C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
91,483 | 2.39407 | 1.59036 | 1.18779 | 2.8359 | 82.63 | -0.2434 | -0.0216 | 0.2218 | 1,120.7343 | 0.183577 | -387.096711 | -387.088411 | -387.087467 | -387.129595 | 32.548 | CC1CC2CC1(C2)C=O | CC1CC2CC1(C=O)C2 | false | CCC12CC(CC1C)C2 | C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
89,727 | 2.36034 | 1.40265 | 1.20184 | 1.2787 | 85.59 | -0.2484 | 0.0748 | 0.3231 | 1,189.8823 | 0.203786 | -388.271307 | -388.261401 | -388.260457 | -388.305208 | 38.591 | CC1(C)C(O)CC11CC1 | CC1(C)C(O)CC12CC2 | false | CC1CC2(CC2)C1(C)C | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
123,935 | 3.55788 | 1.67795 | 1.18148 | 5.6243 | 64.17 | -0.2193 | -0.0263 | 0.193 | 959.3946 | 0.103136 | -469.969147 | -469.962482 | -469.961538 | -470.000189 | 25.765 | C1COC2=C(N1)N=NO2 | C1COc2onnc2N1 | false | C1CCC2CCCC2C1 | C1COc2onnc2N1 | 127.103 | 28.2827 | -0.1261 | 5 | 1 |
79,165 | 2.55138 | 1.84391 | 1.42324 | 2.9919 | 77.61 | -0.2307 | -0.0091 | 0.2216 | 981.7086 | 0.160919 | -385.892974 | -385.885545 | -385.884601 | -385.924678 | 29.825 | CC1C2C3CC(C23)C1=O | CC1C(=O)C2CC3C1C23 | false | CC1C(C)C2C3CC1C32 | O=C1CC2C3CC1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
58,958 | 2.71277 | 1.34699 | 1.10365 | 1.9592 | 74.92 | -0.211 | 0.0568 | 0.2678 | 1,177.4587 | 0.169331 | -440.212013 | -440.202769 | -440.201825 | -440.245746 | 34.788 | CN(C)C12COC1C2O | CN(C)C12COC1C2O | true | CC(C)C12CCC1C2C | C1OC2CC12 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
115,510 | 2.63374 | 1.09803 | 1.01828 | 1.3221 | 74.64 | -0.256 | 0.0779 | 0.3338 | 1,305.5767 | 0.182354 | -461.360756 | -461.351017 | -461.350073 | -461.396277 | 34.83 | COC1CC(CO)CO1 | COC1CC(CO)CO1 | true | CCC1CCC(CC)C1 | C1CCOC1 | 132.159 | 31.9418 | -0.0123 | 3 | 1 |
56,498 | 2.17828 | 1.42116 | 0.89315 | 4.8298 | 68.9 | -0.3026 | -0.0206 | 0.282 | 1,198.7441 | 0.086473 | -415.574551 | -415.565237 | -415.564293 | -415.609168 | 32.274 | OC(C#N)C(C#C)C#N | C#CC(C#N)C(O)C#N | false | CCC(C)C(CC)CC | 120.111 | 29.5558 | -0.35614 | 3 | 1 | |
74,790 | 2.75358 | 1.69056 | 1.46884 | 1.7532 | 79.81 | -0.2237 | 0.0049 | 0.2286 | 994.1043 | 0.16107 | -385.900841 | -385.893415 | -385.89247 | -385.932338 | 30.07 | CC1=CC2OC1CC=C2 | CC1=CC2C=CCC1O2 | false | CC1CC2CCCC1C2 | C1=CC2C=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
8,464 | 2.90921 | 2.10614 | 1.56964 | 2.9374 | 70.53 | -0.2528 | 0.0258 | 0.2786 | 883.4288 | 0.140944 | -363.850707 | -363.842697 | -363.841753 | -363.882658 | 30.076 | CC12CC1(C)C(=N)O2 | CC12CC1(C)C(=N)O2 | true | CC1CC2(C)CC12C | N=C1OC2CC12 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
93,442 | 2.83877 | 1.36771 | 0.98386 | 3.4725 | 73.91 | -0.2535 | -0.0294 | 0.2241 | 1,190.0811 | 0.147664 | -439.127355 | -439.118837 | -439.117893 | -439.160974 | 31.787 | CC1COC(=N)CC1=O | CC1COC(=N)CC1=O | true | CC1CCC(C)C(C)C1 | N=C1CC(=O)CCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
54,314 | 2.72849 | 1.39179 | 1.05305 | 3.175 | 71.66 | -0.2483 | 0.0223 | 0.2706 | 1,148.5582 | 0.1468 | -439.081334 | -439.072328 | -439.071384 | -439.115352 | 33.492 | NC(=O)C1(CC1)C1CO1 | NC(=O)C1(C2CO2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CO1 | 127.143 | 30.6014 | -0.3493 | 2 | 1 |
23,637 | 4.23243 | 1.88487 | 1.3041 | 1.7071 | 51.68 | -0.2729 | -0.0746 | 0.1984 | 802.0569 | 0.06081 | -458.622291 | -458.616467 | -458.615522 | -458.65254 | 21.28 | FC1=CC(=O)OC=N1 | O=c1cc(F)nco1 | false | CC1CCCC(C)C1 | O=c1ccnco1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
4,515 | 3.60969 | 1.90593 | 1.25591 | 0.9919 | 53.16 | -0.2007 | 0.0316 | 0.2323 | 874.4932 | 0.084609 | -451.82475 | -451.817659 | -451.816715 | -451.855711 | 26.673 | NC1=C(O)N=C(O)O1 | Nc1oc(O)nc1O | false | CC1CC(C)C(C)C1 | c1cocn1 | 116.076 | 24.245 | -0.332 | 5 | 3 |
67,224 | 2.58687 | 2.01761 | 1.46294 | 3.265 | 71.64 | -0.2245 | -0.0154 | 0.2091 | 923.6318 | 0.136516 | -421.796781 | -421.789587 | -421.788643 | -421.828204 | 28.495 | CC12C3CC1C(O3)C2=O | CC12C(=O)C3OC1CC32 | false | CC1C2CC3CC2C31C | O=C1C2OC3CC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
105,070 | 2.53036 | 1.15073 | 1.07173 | 1.299 | 82.16 | -0.2401 | 0.0735 | 0.3136 | 1,283.4696 | 0.193414 | -404.301463 | -404.291584 | -404.29064 | -404.336422 | 37.108 | CC1NC1C1(CO)CC1 | CC1NC1C1(CO)CC1 | true | CCC1(C2CC2C)CC1 | C1CC1C1CN1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
129,574 | 3.99107 | 1.00608 | 0.87724 | 3.8651 | 69.6 | -0.2246 | 0.0074 | 0.232 | 1,300.1324 | 0.138374 | -451.334209 | -451.325491 | -451.324547 | -451.368409 | 31.454 | NC(CO)C1=NNC=N1 | NC(CO)c1nc[nH]n1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 128.135 | 30.3969 | -1.2032 | 4 | 3 |
116,498 | 2.8694 | 1.14281 | 0.90289 | 0.6624 | 82.55 | -0.24 | 0.0851 | 0.3251 | 1,379.4921 | 0.206596 | -425.427211 | -425.417873 | -425.416928 | -425.461374 | 35.37 | CCC1CCOCCO1 | CCC1CCOCCO1 | true | CCC1CCCCCC1 | C1COCCOC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
47,108 | 2.64907 | 1.86929 | 1.30387 | 3.7064 | 63.88 | -0.2412 | 0.0131 | 0.2544 | 951.4857 | 0.127262 | -475.058977 | -475.051789 | -475.050845 | -475.091348 | 26.802 | O=C1NCC2OCOC12 | O=C1NCC2OCOC12 | true | CC1CCC2CCCC12 | O=C1NCC2OCOC12 | 129.115 | 27.6227 | -1.1423 | 3 | 1 |
71,032 | 3.91723 | 1.60169 | 1.35167 | 1.9199 | 78.97 | -0.2242 | 0.0826 | 0.3068 | 992.0902 | 0.159904 | -385.795815 | -385.788745 | -385.787801 | -385.826746 | 29.535 | CC12OC34CCC(C13)C24 | CC12OC34CCC(C13)C24 | true | CC12CC34CCC(C13)C24 | C1CC23OC4C2C1C43 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
6,679 | 5.49998 | 0.86136 | 0.81338 | 5.6204 | 62.5 | -0.2379 | -0.0208 | 0.2171 | 1,363.2774 | 0.128451 | -417.084419 | -417.074967 | -417.074022 | -417.120236 | 31.503 | NC(=O)CNCC=O | NC(=O)CNCC=O | true | CCCCCC(C)C | 116.12 | 28.1281 | -1.7398 | 3 | 2 | |
116,691 | 3.28915 | 0.7507 | 0.70235 | 2.6985 | 91.1 | -0.2224 | 0.022 | 0.2444 | 1,751.702 | 0.19131 | -404.334189 | -404.323197 | -404.322253 | -404.371446 | 38.158 | COC=NC1C(C)C1C | COC=NC1C(C)C1C | true | CCCCC1C(C)C1C | C1CC1 | 127.187 | 37.617 | 1.3155 | 2 | 0 |
114,162 | 5.02257 | 0.892 | 0.825 | 2.1463 | 74.94 | -0.2518 | 0.0047 | 0.2565 | 1,357.8425 | 0.13646 | -417.967095 | -417.958568 | -417.957624 | -418.00055 | 31.475 | OCC1CC2(NC12)C#N | N#CC12CC(CO)C1N2 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
118,562 | 1.83009 | 1.247 | 0.9875 | 5.5664 | 69.78 | -0.2569 | 0.0177 | 0.2746 | 1,317.4493 | 0.156826 | -497.299335 | -497.289087 | -497.288143 | -497.335412 | 35.227 | COCC(CO)OC=O | COCC(CO)OC=O | true | CCCC(CC)CCC | 134.131 | 29.8988 | -0.8333 | 4 | 1 | |
25,157 | 3.52979 | 1.41243 | 1.09716 | 4.3987 | 69.94 | -0.2103 | 0.0235 | 0.2337 | 1,077.6208 | 0.125383 | -437.916212 | -437.908706 | -437.907762 | -437.948866 | 28.509 | O=C1OC=CN1C1CC1 | O=c1occn1C1CC1 | false | CC1CCCC1C1CC1 | O=c1occn1C1CC1 | 125.127 | 31.239 | 0.7762 | 3 | 0 |
5,082 | 3.28718 | 1.97365 | 1.25091 | 0.599 | 67.43 | -0.1728 | 0.0683 | 0.2411 | 940.7527 | 0.131393 | -379.953215 | -379.944968 | -379.944024 | -379.985305 | 30.879 | CC1=CNC(O)=C1N | Cc1c[nH]c(O)c1N | false | CC1CCC(C)C1C | c1cc[nH]c1 | 112.132 | 31.6069 | 0.61092 | 2 | 3 |
44,905 | 2.97299 | 1.84948 | 1.62181 | 3.2076 | 65.35 | -0.2693 | -0.0045 | 0.2649 | 859.0556 | 0.116485 | -453.973925 | -453.967709 | -453.966765 | -454.004461 | 25.051 | N=C1OC2CC1N=CO2 | N=C1OC2CC1N=CO2 | true | CC1CC2CCCC1C2 | N=C1OC2CC1N=CO2 | 126.115 | 30.5817 | 0.13717 | 4 | 1 |
80,886 | 2.47448 | 1.71306 | 1.44257 | 1.3435 | 81.08 | -0.2417 | 0.0714 | 0.313 | 1,028.8426 | 0.183945 | -387.050339 | -387.042474 | -387.04153 | -387.081931 | 32.979 | CC1C2CC1(O)C1CC21 | CC1C2CC1(O)C1CC21 | true | CC1C2CC1(C)C1CC21 | C1C2CC1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
23,250 | 3.02402 | 1.44567 | 1.10873 | 3.0286 | 73.95 | -0.2318 | -0.0597 | 0.1721 | 1,079.625 | 0.124702 | -437.855731 | -437.848065 | -437.847121 | -437.888043 | 29.513 | ON=C1CC2CC2C1=O | O=C1C(=NO)CC2CC12 | false | CCC1CC2CC2C1C | N=C1CC2CC2C1=O | 125.127 | 30.4425 | 0.4255 | 3 | 1 |
32,807 | 3.1925 | 1.05879 | 0.80652 | 0.134 | 79.73 | -0.1766 | 0.0544 | 0.231 | 1,425.7277 | 0.159596 | -419.228757 | -419.219101 | -419.218157 | -419.264149 | 34.779 | CCOC1=C(N)NC=C1 | CCOc1cc[nH]c1N | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.159 | 36.3741 | 0.9956 | 2 | 2 |
27,882 | 1.78937 | 1.75755 | 0.89651 | 1.2579 | 87.79 | -0.2124 | 0.0058 | 0.2182 | 1,305.072 | 0.158984 | -385.975493 | -385.966248 | -385.965304 | -386.010992 | 34.018 | CC1=CC(O)=CC(C)=C1 | Cc1cc(C)cc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 122.167 | 37.5808 | 2.00904 | 1 | 1 |
81,295 | 2.29925 | 1.7386 | 1.59142 | 5.0852 | 71 | -0.2403 | 0.0095 | 0.2498 | 964.5408 | 0.150048 | -439.095771 | -439.08826 | -439.087316 | -439.127583 | 29.392 | CC1C2COC(=O)C1N2 | CC1C2COC(=O)C1N2 | true | CC1CCC2CC1C2C | O=C1OCC2CC1N2 | 127.143 | 30.8347 | -0.4803 | 3 | 1 |
13,558 | 2.5939 | 1.94831 | 1.24914 | 3.0385 | 68.1 | -0.2457 | -0.0408 | 0.2049 | 994.046 | 0.151914 | -384.935365 | -384.926772 | -384.925828 | -384.968536 | 31.459 | CC(C=O)C1CC1O | CC(C=O)C1CC1O | true | CCC(C)C1CC1C | C1CC1 | 114.144 | 29.3418 | 0.2022 | 2 | 1 |
60,046 | 2.51514 | 0.96933 | 0.89955 | 1.9622 | 82.2 | -0.2434 | 0.0653 | 0.3088 | 1,471.0263 | 0.202406 | -425.41097 | -425.400098 | -425.399154 | -425.446751 | 40.786 | CC(C)CC1(O)CC1O | CC(C)CC1(O)CC1O | true | CC(C)CC1(C)CC1C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
98,602 | 4.28528 | 0.96402 | 0.88909 | 1.8174 | 76.06 | -0.2361 | -0.0246 | 0.2115 | 1,362.789 | 0.157548 | -422.971049 | -422.962282 | -422.961338 | -423.005787 | 32.123 | CCC(=O)C1C2CC1O2 | CCC(=O)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
103,674 | 3.79087 | 0.98158 | 0.93299 | 3.7124 | 79.69 | -0.2607 | 0.0302 | 0.291 | 1,325.9378 | 0.169526 | -403.150264 | -403.140722 | -403.139777 | -403.184629 | 35.245 | COC1(C)CC(C1)C#N | COC1(C)CC(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
36,168 | 3.69357 | 1.23148 | 1.14481 | 1.9703 | 77.41 | -0.2335 | 0.0494 | 0.2829 | 1,112.3624 | 0.134326 | -384.560792 | -384.553079 | -384.552135 | -384.593329 | 30.164 | C#CCC12OC3C1CC23 | C#CCC12OC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
17,820 | 3.89102 | 1.57542 | 1.35685 | 2.2627 | 71.71 | -0.2395 | 0.071 | 0.3105 | 984.6983 | 0.166187 | -365.016028 | -365.007978 | -365.007034 | -365.048952 | 29.575 | CC1NC1C1CCO1 | CC1NC1C1CCO1 | true | CC1CC1C1CCC1 | C1CC(C2CN2)O1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
126,456 | 4.55383 | 0.97014 | 0.8375 | 3.4985 | 71.76 | -0.3089 | -0.0875 | 0.2214 | 1,324.6747 | 0.101156 | -432.881302 | -432.873274 | -432.87233 | -432.914784 | 28.064 | CCC1=NOC(=N1)C#N | CCc1noc(C#N)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 123.115 | 28.391 | 0.50368 | 4 | 0 |
68,755 | 2.41931 | 1.74297 | 1.24489 | 1.9206 | 72.87 | -0.2132 | -0.0234 | 0.1898 | 1,039.4118 | 0.14701 | -439.08874 | -439.080151 | -439.079206 | -439.121533 | 33.066 | CC12CC1(O)C(=O)CN2 | CC12CC1(O)C(=O)CN2 | true | CC1CCC2(C)CC12C | O=C1CNC2CC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
82,982 | 2.56385 | 1.8989 | 1.57249 | 2.442 | 73.18 | -0.2341 | 0.0622 | 0.2963 | 928.9313 | 0.161856 | -423.000836 | -422.993698 | -422.992754 | -423.032394 | 28.939 | OC1C2CC3OCC1C23 | OC1C2COC3CC1C32 | false | CC1C2CCC3CC1C32 | C1OC2CC3CC1C32 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
91,785 | 2.45173 | 1.65741 | 1.19557 | 1.9112 | 78.84 | -0.2356 | -0.0207 | 0.2149 | 1,109.0072 | 0.170499 | -403.160511 | -403.151564 | -403.15062 | -403.194062 | 33.745 | CC1CN2CC2(C)C1=O | CC1CN2CC2(C)C1=O | true | CC1CC2CC2(C)C1C | O=C1CCN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
32,280 | 2.64667 | 1.52967 | 0.97526 | 3.1144 | 69.81 | -0.2525 | -0.0236 | 0.229 | 1,127.1245 | 0.114581 | -454.003592 | -453.995747 | -453.994803 | -454.036476 | 28.68 | OCC1=CN=CN=C1O | OCc1cncnc1O | false | CCC1CCCCC1C | c1cncnc1 | 126.115 | 29.6196 | -0.3255 | 4 | 2 |
70,258 | 3.61204 | 1.12748 | 0.98147 | 4.5752 | 79.91 | -0.2335 | 0.028 | 0.2615 | 1,238.3751 | 0.160899 | -382.07767 | -382.069384 | -382.06844 | -382.110347 | 32.213 | CC12CC1CC(N2)C#N | CC12CC1CC(C#N)N2 | false | CCC1CC2CC2(C)C1 | C1CC2CC2N1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
89,036 | 3.62644 | 0.71155 | 0.67463 | 1.587 | 83.64 | -0.2233 | -0.0114 | 0.2119 | 1,764.3756 | 0.191116 | -404.339917 | -404.329237 | -404.328293 | -404.377761 | 37.598 | CN1CC1CCC(C)=O | CC(=O)CCC1CN1C | false | CC(C)CCC1CC1C | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
47,743 | 2.5143 | 1.71495 | 1.15369 | 4.3601 | 75.77 | -0.2586 | 0.0144 | 0.273 | 1,085.0674 | 0.161158 | -423.065042 | -423.057181 | -423.056237 | -423.097629 | 30.605 | O=C1OCCCC11CC1 | O=C1OCCCC12CC2 | false | CC1CCCCC12CC2 | O=C1OCCCC12CC2 | 126.155 | 31.86 | 1.1036 | 2 | 0 |
132,897 | 3.11642 | 1.43908 | 0.98447 | 2.4811 | 54.1 | -0.2596 | -0.0969 | 0.1627 | 1,016.6216 | 0.052515 | -557.843993 | -557.837385 | -557.836441 | -557.875469 | 24.265 | FC1=COC(=O)C(F)=N1 | O=c1occ(F)nc1F | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
97,503 | 3.12012 | 0.72377 | 0.62914 | 3.5575 | 90.65 | -0.2489 | -0.0434 | 0.2055 | 1,872.8555 | 0.179078 | -387.096291 | -387.085015 | -387.08407 | -387.134777 | 38.816 | CCC#CC(=O)C(C)C | CCC#CC(=O)C(C)C | true | CCCCC(C)C(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
90,684 | 3.57755 | 1.09316 | 1.02324 | 1.8528 | 81.12 | -0.2357 | -0.0241 | 0.2116 | 1,280.3361 | 0.169612 | -403.122394 | -403.113292 | -403.112347 | -403.156653 | 33.911 | CC1CN2C1C2C(C)=O | CC(=O)C1C2C(C)CN12 | false | CC(C)C1C2CC(C)C21 | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
80,924 | 2.70601 | 1.40985 | 1.27222 | 1.3856 | 83.87 | -0.2501 | 0.0734 | 0.3235 | 1,129.5185 | 0.181653 | -387.023659 | -387.014868 | -387.013923 | -387.056415 | 34.871 | CC1C2CC1(O)C21CC1 | CC1C2CC1(O)C21CC1 | true | CC1C2CC1(C)C21CC1 | C1C2CC1C21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
18,570 | 3.53431 | 1.87889 | 1.53793 | 0.4709 | 81.13 | -0.2201 | 0.026 | 0.2462 | 920.3633 | 0.178828 | -311.859821 | -311.852498 | -311.851554 | -311.891056 | 29.273 | CC1CC2=CCCC12 | CC1CC2=CCCC21 | false | CC1CC2CCCC12 | C1=C2CCC2CC1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
59,350 | 2.88561 | 1.12986 | 0.88105 | 2.6339 | 84.23 | -0.2116 | -0.0191 | 0.1925 | 1,401.2896 | 0.191956 | -404.345496 | -404.335344 | -404.3344 | -404.380573 | 37.194 | CC1CC(N(C)C)C1=O | CC1CC(N(C)C)C1=O | true | CC(C)C1CC(C)C1C | O=C1CCC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
123,795 | 5.37721 | 1.01046 | 0.88694 | 3.3538 | 71.6 | -0.234 | 0.0069 | 0.241 | 1,273.6761 | 0.126008 | -434.052796 | -434.045119 | -434.044175 | -434.085971 | 28.223 | C1CC1NC1=NC=NO1 | c1noc(NC2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1noc(NC2CC2)n1 | 125.131 | 30.9427 | 0.6439 | 4 | 1 |
93,757 | 2.18753 | 1.61632 | 0.96867 | 6.0513 | 79.41 | -0.221 | -0.0397 | 0.1813 | 1,187.5295 | 0.148157 | -439.123467 | -439.114677 | -439.113733 | -439.156756 | 33.25 | NC1=C(C=O)C(O)CC1 | NC1=C(C=O)C(O)CC1 | true | CCC1C(C)CCC1C | C1=CCCC1 | 127.143 | 32.5182 | -0.4472 | 3 | 2 |
43,100 | 3.22766 | 1.94253 | 1.68234 | 4.238 | 66.92 | -0.2195 | -0.0047 | 0.2148 | 831.7479 | 0.128219 | -437.871177 | -437.86538 | -437.864436 | -437.901129 | 24.856 | O=C1C2NC3CC2OC13 | O=C1C2NC3CC2OC13 | true | CC1C2CC3CC2CC31 | O=C1C2NC3CC2OC13 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
96,770 | 3.80003 | 1.54025 | 1.32669 | 1.5329 | 75.24 | -0.2359 | -0.0285 | 0.2074 | 973.444 | 0.125546 | -396.875578 | -396.868537 | -396.867592 | -396.90706 | 27.337 | CN=C1C2C3N=CN1C23 | CN=C1C2C3N=CN1C32 | false | CCC1C2CCC3C1C23 | N=C1C2C3N=CN1C32 | 121.143 | 34.756 | -0.2608 | 2 | 0 |
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