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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,336 | 4.11152 | 1.45455 | 1.22392 | 2.9846 | 69.37 | -0.2405 | 0.0105 | 0.251 | 989.1889 | 0.125494 | -437.816049 | -437.809378 | -437.808433 | -437.847256 | 26.331 | C1C2OC1C21COC=N1 | C1=NC2(CO1)C1CC2O1 | false | C1CCC2(C1)C1CC2C1 | C1=NC2(CO1)C1CC2O1 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
83,455 | 3.02388 | 1.13819 | 1.03335 | 1.647 | 73.19 | -0.2381 | 0.0398 | 0.2778 | 1,200.5814 | 0.134068 | -421.734586 | -421.725991 | -421.725047 | -421.768232 | 32.386 | OC1C2OCC12CC#C | C#CCC12COC1C2O | false | CCCC12CCC1C2C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
79,560 | 2.58369 | 1.74699 | 1.24738 | 6.3772 | 69.76 | -0.2729 | 0.0142 | 0.2871 | 981.2714 | 0.113488 | -416.746403 | -416.738983 | -416.738039 | -416.778259 | 28.544 | OC1C2C3NC3(C#N)C12 | N#CC12NC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1NC21 | 122.127 | 28.2545 | -1.15892 | 3 | 2 |
44,675 | 3.23853 | 1.53247 | 1.16306 | 4.1544 | 76.01 | -0.2306 | -0.0004 | 0.2302 | 1,047.2175 | 0.137623 | -417.990394 | -417.982766 | -417.981822 | -418.022777 | 29.203 | N=C1NC2C=CCOC12 | N=C1NC2C=CCOC12 | true | CC1CC2CCCCC12 | N=C1NC2C=CCOC12 | 124.143 | 33.5304 | -0.10953 | 2 | 2 |
20,208 | 3.20626 | 2.6922 | 2.14027 | 1.5303 | 69.12 | -0.2294 | 0.0838 | 0.3132 | 731.8952 | 0.157837 | -347.804908 | -347.799017 | -347.798073 | -347.834654 | 24.595 | C1CC2COC3C1C23 | C1CC2C3OCC1C23 | false | C1CC2C3CCC1C23 | C1CC2C3OCC1C23 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
48,859 | 4.33545 | 1.39308 | 1.20086 | 2.1859 | 72.38 | -0.248 | -0.0598 | 0.1883 | 993.6232 | 0.112506 | -416.710365 | -416.703429 | -416.702485 | -416.741766 | 26.707 | O=CC12CC3=NCC1N23 | O=CC12CC3=NCC1N32 | false | CCC12CC3CCC1C32 | C1N=C2CC3C1N23 | 122.127 | 31.341 | -0.5759 | 3 | 0 |
111,255 | 2.91219 | 1.23711 | 0.97407 | 2.7641 | 73.21 | -0.2451 | -0.0275 | 0.2175 | 1,228.8163 | 0.146065 | -439.054366 | -439.045268 | -439.044324 | -439.088491 | 33.16 | CC12CN1C(CO)C2=O | CC12CN1C(CO)C2=O | true | CCC1C(C)C2(C)CC12 | O=C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
24,889 | 3.60533 | 1.27206 | 0.9403 | 6.1336 | 78.94 | -0.2406 | -0.0826 | 0.1579 | 1,140.1464 | 0.090509 | -415.639454 | -415.63217 | -415.631225 | -415.671457 | 27.37 | O=C1NC(=CC=N1)C#C | C#Cc1ccnc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1nccc[nH]1 | 120.111 | 32.7927 | -0.2488 | 2 | 1 |
121,409 | 4.25218 | 0.84878 | 0.74287 | 1.4698 | 75.89 | -0.2577 | 0.0834 | 0.3411 | 1,555.8135 | 0.183037 | -461.352733 | -461.343623 | -461.342679 | -461.387199 | 33.285 | COCC1CCOCO1 | COCC1CCOCO1 | true | CCCC1CCCCC1 | C1COCOC1 | 132.159 | 32.185 | 0.3958 | 3 | 0 |
89,980 | 3.26503 | 1.14059 | 0.99875 | 2.1466 | 77.87 | -0.2423 | 0.0652 | 0.3074 | 1,251.0838 | 0.18165 | -424.18911 | -424.179866 | -424.178922 | -424.223369 | 34.579 | CC1C(O)CC11COC1 | CC1C(O)CC12COC2 | false | CC1CC2(CCC2)C1C | C1CC2(C1)COC2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
40,759 | 2.74628 | 1.33254 | 1.01054 | 0.8344 | 75.74 | -0.247 | 0.0574 | 0.3044 | 1,206.2889 | 0.158585 | -422.96097 | -422.952574 | -422.95163 | -422.994811 | 31.242 | C1OC1C1OCC11CC1 | C1OC1C1OCC12CC2 | false | C1CC1C1CCC12CC2 | C1OC1C1OCC12CC2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
11,008 | 3.83843 | 1.83938 | 1.51799 | 4.134 | 68.06 | -0.2477 | -0.0059 | 0.2418 | 876.8107 | 0.142562 | -363.881609 | -363.874265 | -363.873321 | -363.913157 | 28.057 | CC12CN1C(=O)CC2 | CC12CCC(=O)N1C2 | false | CC1CCC2(C)CC12 | O=C1CCC2CN12 | 111.144 | 29.352 | 0.3811 | 1 | 0 |
44,932 | 2.64977 | 1.81937 | 1.5639 | 2.9733 | 76.37 | -0.2483 | -0.002 | 0.2463 | 934.4074 | 0.151687 | -401.98398 | -401.977258 | -401.976314 | -402.014892 | 27.816 | N=C1OC2CC1CC=C2 | N=C1OC2C=CCC1C2 | false | CC1CC2CCCC1C2 | N=C1OC2C=CCC1C2 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
70,298 | 3.60634 | 1.28644 | 1.15301 | 3.3993 | 74.98 | -0.2587 | 0.0828 | 0.3415 | 1,126.8032 | 0.158461 | -423.009387 | -423.001321 | -423.000377 | -423.041784 | 31.671 | CC12CC3(CO3)CC1O2 | CC12CC3(CO3)CC1O2 | true | CC12CC1CC1(CC1)C2 | C1OC12CC1OC1C2 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
103,593 | 2.69333 | 1.10396 | 0.94832 | 1.7643 | 81.77 | -0.2499 | 0.068 | 0.318 | 1,355.5331 | 0.202816 | -425.419708 | -425.409184 | -425.40824 | -425.45498 | 40.193 | CC1(O)CC(C)(CO)C1 | CC1(O)CC(C)(CO)C1 | true | CCC1(C)CC(C)(C)C1 | C1CCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
12,987 | 2.74421 | 2.64456 | 1.60352 | 3.9987 | 64.82 | -0.23 | 0.0282 | 0.2581 | 817.4847 | 0.132337 | -379.943782 | -379.936565 | -379.935621 | -379.974953 | 27.435 | CC12NC1CNC2=O | CC12NC1CNC2=O | true | CC1CCC2CC12C | O=C1NCC2NC12 | 112.132 | 28.3384 | -1.1533 | 2 | 2 |
25,089 | 3.38268 | 1.66118 | 1.13415 | 4.904 | 63.13 | -0.2055 | 0.0415 | 0.247 | 985.8409 | 0.103343 | -473.861764 | -473.854914 | -473.85397 | -473.893398 | 25.514 | O=C1OC=C2OCCN12 | O=c1occ2n1CCO2 | false | CC1CCC2CCCC12 | O=c1occ2n1CCO2 | 127.099 | 28.463 | -0.1663 | 4 | 0 |
108,818 | 2.7868 | 1.15201 | 0.92463 | 3.7681 | 79.98 | -0.2271 | 0.0253 | 0.2524 | 1,340.5988 | 0.182995 | -420.429299 | -420.419788 | -420.418844 | -420.463552 | 35.731 | CC1NC(CO)=NC1C | CC1N=C(CO)NC1C | false | CCC1CC(C)C(C)C1 | C1=NCCN1 | 128.175 | 36.5805 | -0.2426 | 3 | 2 |
100,363 | 2.58781 | 1.04821 | 0.89907 | 2.3154 | 72.74 | -0.2653 | -0.0401 | 0.2252 | 1,327.1968 | 0.144366 | -439.104431 | -439.094146 | -439.093202 | -439.140239 | 35.919 | CC(CO)(CC=O)C#N | CC(C#N)(CO)CC=O | false | CCCC(C)(CC)CC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
3,398 | 4.76309 | 2.4405 | 2.21585 | 2.3623 | 58.09 | -0.2301 | -0.0213 | 0.2088 | 647.6019 | 0.113029 | -324.540084 | -324.533737 | -324.532793 | -324.570221 | 23.601 | CN1C2CC(=O)C12 | CN1C2CC(=O)C21 | false | CC1CC2C(C)C12 | O=C1CC2NC12 | 97.117 | 24.963 | -0.3582 | 2 | 0 |
83,820 | 2.22371 | 1.79282 | 1.41045 | 1.4309 | 69.23 | -0.2246 | 0.0021 | 0.2267 | 985.054 | 0.135511 | -458.928703 | -458.92066 | -458.919716 | -458.960852 | 31.487 | OC1C2OCC=CC12O | OC1C2OCC=CC12O | true | CC1C2CCCCC12C | C1=CC2CC2OC1 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
130,054 | 2.68839 | 1.48487 | 0.95722 | 4.471 | 65.01 | -0.2277 | -0.0361 | 0.1916 | 1,119.2157 | 0.09071 | -486.1111 | -486.103391 | -486.102447 | -486.143353 | 28.475 | NC1=NN(C=O)C(O)=N1 | Nc1nc(O)n(C=O)n1 | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 128.091 | 28.2477 | -1.3958 | 6 | 2 |
2,880 | 6.59349 | 1.88541 | 1.58293 | 0.8494 | 68.09 | -0.2439 | 0.0193 | 0.2632 | 782.1877 | 0.12556 | -271.360631 | -271.354023 | -271.353079 | -271.391083 | 25.015 | C#CC1CCC=C1 | C#CC1C=CCC1 | false | CCC1CCCC1 | C1=CCCC1 | 92.141 | 30.697 | 1.5858 | 0 | 0 |
111,196 | 4.47583 | 0.90435 | 0.86549 | 4.1488 | 82.03 | -0.2344 | 0.0153 | 0.2497 | 1,413.8551 | 0.170637 | -403.100166 | -403.091485 | -403.090541 | -403.134029 | 32.452 | CCC1C2CC1N2C=O | CCC1C2CC1N2C=O | true | CCC1C2CC1C2CC | C1C2CC1N2 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
95,129 | 2.53087 | 1.54147 | 1.13767 | 2.4004 | 72.49 | -0.2511 | -0.037 | 0.2141 | 1,092.0428 | 0.148635 | -439.085433 | -439.077296 | -439.076352 | -439.118139 | 31.047 | OC1CCC2NC12C=O | O=CC12NC1CCC2O | false | CCC12CC1CCC2C | C1CC2NC2C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
75,529 | 2.09679 | 1.64792 | 1.01831 | 3.0014 | 78.16 | -0.225 | -0.0222 | 0.2028 | 1,191.3355 | 0.15899 | -423.040698 | -423.031996 | -423.031052 | -423.074392 | 32.517 | CC1=CCOCC(=O)C1 | CC1=CCOCC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CC=CCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
122,926 | 2.69718 | 0.87561 | 0.68835 | 1.4981 | 74.23 | -0.2611 | 0.0224 | 0.2835 | 1,606.1528 | 0.155777 | -460.101585 | -460.090932 | -460.089987 | -460.138739 | 37.322 | OCCOCC(O)C#C | C#CC(O)COCCO | false | CCCCCC(C)CC | 130.143 | 32.7446 | -1.0106 | 3 | 2 | |
78,169 | 2.20768 | 1.64169 | 1.24515 | 3.2332 | 79.71 | -0.2092 | -0.0155 | 0.1936 | 1,104.0036 | 0.1707 | -403.149812 | -403.14102 | -403.140076 | -403.183047 | 33.316 | CC1C2C1C(=O)CN2C | CC1C2C(=O)CN(C)C12 | false | CC1CC(C)C2C(C)C12 | O=C1CNC2CC12 | 125.171 | 34.079 | 0.1354 | 2 | 0 |
17,685 | 4.32864 | 1.39482 | 1.33648 | 3.302 | 64.83 | -0.229 | 0.0562 | 0.2852 | 975.1186 | 0.141565 | -400.943118 | -400.935122 | -400.934178 | -400.97533 | 30.504 | OC1CC1(O)C1CN1 | OC1CC1(O)C1CN1 | true | CC1CC1(C)C1CC1 | C1CC1C1CN1 | 115.132 | 27.3643 | -1.5461 | 3 | 3 |
55,645 | 3.04168 | 1.02882 | 0.94212 | 5.9192 | 74.56 | -0.2511 | 0.0158 | 0.267 | 1,289.3678 | 0.145718 | -439.090453 | -439.080854 | -439.07991 | -439.124661 | 35.983 | CC([NH3+])(CC([O-])=O)C#C | C#CC(C)([NH3+])CC(=O)[O-] | false | CCC(C)(C)CC(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
94,316 | 2.40749 | 1.34251 | 1.05519 | 0.1382 | 93.44 | -0.2444 | 0.0814 | 0.3257 | 1,306.5205 | 0.227576 | -352.347692 | -352.337491 | -352.336547 | -352.382187 | 39.455 | CC1CCC11CC1(C)C | CC1CCC12CC2(C)C | false | CC1CCC12CC2(C)C | C1CC2(C1)CC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
111,761 | 3.31659 | 1.04151 | 0.93968 | 2.0097 | 81.95 | -0.2301 | 0.0793 | 0.3094 | 1,363.0714 | 0.194313 | -404.303807 | -404.294359 | -404.293415 | -404.338173 | 35.682 | CCC1N2CCC12CO | CCC1N2CCC12CO | true | CCC1C2CCC12CC | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
42,163 | 3.99036 | 1.01298 | 0.85895 | 3.125 | 66.77 | -0.282 | -0.1391 | 0.1429 | 1,262.8912 | 0.088051 | -452.73578 | -452.727298 | -452.726354 | -452.770168 | 28.813 | O=C(C#N)C(=O)C1CN1 | N#CC(=O)C(=O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 124.099 | 27.4177 | -1.38002 | 4 | 1 |
11,006 | 4.0441 | 1.75619 | 1.4843 | 3.2137 | 64.69 | -0.2392 | -0.0271 | 0.2121 | 876.7797 | 0.130116 | -383.760764 | -383.753541 | -383.752596 | -383.792063 | 27.487 | CC12CCC(=O)C1O2 | CC12CCC(=O)C1O2 | true | CC1CCC2(C)CC12 | O=C1CCC2OC12 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
124,038 | 3.81265 | 1.67512 | 1.18501 | 5.4973 | 71.46 | -0.2102 | -0.0422 | 0.1679 | 955.5143 | 0.104452 | -432.862492 | -432.856098 | -432.855154 | -432.893323 | 24.89 | C1OC2=C(NN=N2)C=C1 | C1=Cc2[nH]nnc2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2[nH]nnc2OC1 | 123.115 | 30.9117 | 0.2103 | 3 | 1 |
97,672 | 3.56721 | 0.71763 | 0.68951 | 2.0225 | 88.63 | -0.2464 | 0.0458 | 0.2922 | 1,769.2303 | 0.180724 | -387.0499 | -387.03958 | -387.038636 | -387.087566 | 36.446 | CCC#CC1(C)COC1 | CCC#CC1(C)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
95,258 | 2.58142 | 1.841 | 1.40772 | 0.9616 | 76.61 | -0.2344 | 0.0758 | 0.3102 | 996.2231 | 0.173739 | -403.101719 | -403.094356 | -403.093412 | -403.133287 | 29.979 | CC1COC2CN3C2C13 | CC1COC2CN3C1C23 | false | CC1CCC2CC3C1C23 | C1CC2C3C(CN23)O1 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
97,579 | 2.88765 | 0.71453 | 0.60634 | 0.1456 | 99.26 | -0.2393 | 0.0581 | 0.2974 | 1,985.4341 | 0.226069 | -352.35017 | -352.338221 | -352.337277 | -352.389391 | 42.631 | CCC#CC(C)C(C)C | CCC#CC(C)C(C)C | true | CCCCC(C)C(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
126,077 | 3.97342 | 1.10862 | 1.01884 | 3.904 | 67.69 | -0.2797 | -0.0537 | 0.226 | 1,167.5819 | 0.11202 | -453.881787 | -453.87412 | -453.873176 | -453.914848 | 27.736 | CC1OC1C1=NON=C1 | CC1OC1c1cnon1 | false | CC1CC1C1CCCC1 | c1nonc1C1CO1 | 126.115 | 27.586 | 0.5294 | 4 | 0 |
63,740 | 3.28925 | 1.13058 | 1.10934 | 1.9537 | 85.19 | -0.2403 | 0.0103 | 0.2506 | 1,236.0269 | 0.181538 | -387.090861 | -387.081982 | -387.081038 | -387.124408 | 34.832 | CC1(C)CC2(CO2)C=C1 | CC1(C)C=CC2(CO2)C1 | false | CC1(C)CCC2(CC2)C1 | C1=CC2(CC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
65,229 | 2.64058 | 1.33546 | 1.13097 | 3.4514 | 80.8 | -0.2363 | 0.0374 | 0.2737 | 1,184.9832 | 0.170532 | -403.162775 | -403.153767 | -403.152823 | -403.197158 | 33.615 | CC1(CC1)N1CCC1=O | CC1(N2CCC2=O)CC1 | false | CC1CCC1C1(C)CC1 | O=C1CCN1C1CC1 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
22,666 | 4.41164 | 0.83373 | 0.74043 | 0.9464 | 85.58 | -0.2298 | 0.0126 | 0.2425 | 1,561.4844 | 0.169994 | -403.134022 | -403.124676 | -403.123732 | -403.168642 | 34.775 | CCC1=CCC(C1)=NO | CCC1=CCC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1CC=CC1 | 125.171 | 36.8295 | 1.9468 | 2 | 1 |
91,532 | 2.483 | 1.58302 | 1.1313 | 6.3964 | 69.03 | -0.2523 | 0.0043 | 0.2566 | 1,078.9634 | 0.137179 | -455.121864 | -455.113689 | -455.112745 | -455.154807 | 30.975 | [NH3+]C1CN2CC12C([O-])=O | [NH3+]C1CN2CC12C(=O)[O-] | false | CC(C)C12CC1CC2C | C1CN2CC12 | 128.131 | 25.9871 | -3.5852 | 3 | 1 |
101,316 | 2.82373 | 0.98497 | 0.92481 | 1.0461 | 66.14 | -0.2591 | -0.0453 | 0.2138 | 1,319.8572 | 0.133089 | -496.067705 | -496.058242 | -496.057298 | -496.103004 | 33.378 | OCC(O)C1OC1C=O | O=CC1OC1C(O)CO | false | CCC(C)C1CC1CC | C1CO1 | 132.115 | 27.8176 | -1.6941 | 4 | 2 |
6,216 | 3.24225 | 1.73111 | 1.55822 | 1.5732 | 70.67 | -0.239 | 0.0694 | 0.3084 | 938.9974 | 0.175992 | -386.154833 | -386.146192 | -386.145248 | -386.187561 | 33.012 | CC1(C)CC(O)CO1 | CC1(C)CC(O)CO1 | true | CC1CCC(C)(C)C1 | C1CCOC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
37,473 | 2.92848 | 1.73339 | 1.44659 | 1.9203 | 73.6 | -0.2418 | 0.0831 | 0.3249 | 962.501 | 0.162318 | -422.990671 | -422.983727 | -422.982783 | -423.021973 | 28.235 | C1C2C1C1OCOCC21 | C1OCC2C3CC3C2O1 | false | C1CCC2C(C1)C1CC21 | C1OCC2C3CC3C2O1 | 126.155 | 30.779 | 0.6252 | 2 | 0 |
1,140 | 4.55793 | 2.06467 | 1.86807 | 0.459 | 60.22 | -0.2499 | 0.0765 | 0.3264 | 750.1018 | 0.146823 | -346.843297 | -346.835676 | -346.834732 | -346.87426 | 29.349 | CC1(O)CC(O)C1 | CC1(O)CC(O)C1 | true | CC1CC(C)(C)C1 | C1CCC1 | 102.133 | 25.8646 | -0.1079 | 2 | 2 |
40,216 | 2.94631 | 1.51162 | 1.15691 | 2.9299 | 72.87 | -0.2459 | 0.0121 | 0.258 | 1,070.8149 | 0.148874 | -439.064124 | -439.056244 | -439.0553 | -439.096999 | 29.79 | C1OC11CCN=COC1 | C1=NCCC2(CO1)CO2 | false | C1CCCC2(CC1)CC2 | C1=NCCC2(CO1)CO2 | 127.143 | 32.611 | 0.204 | 3 | 0 |
53,358 | 3.16913 | 0.89693 | 0.82231 | 3.952 | 80.95 | -0.2386 | 0.0279 | 0.2665 | 1,474.5006 | 0.148052 | -401.97625 | -401.967014 | -401.96607 | -402.012133 | 32.694 | CC#CC1CCC(=O)N1 | CC#CC1CCC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1CCCN1 | 123.155 | 34.6147 | 0.2883 | 1 | 1 |
96,271 | 2.20452 | 1.58289 | 1.10277 | 2.7957 | 78.36 | -0.2639 | -0.0012 | 0.2627 | 1,184.7911 | 0.183201 | -424.275054 | -424.266193 | -424.265249 | -424.308643 | 33.835 | CC1CCCCC(=O)O1 | CC1CCCCC(=O)O1 | true | CC1CCCCC(C)C1 | O=C1CCCCCO1 | 128.171 | 34.022 | 1.4921 | 2 | 0 |
108,987 | 2.58404 | 1.42714 | 1.15648 | 0.3273 | 91.29 | -0.2109 | 0.0228 | 0.2336 | 1,204.7307 | 0.206192 | -351.138047 | -351.129121 | -351.128177 | -351.171335 | 35.428 | CCC1=CC2CC1(C)C2 | CCC1=CC2CC1(C)C2 | true | CCC1CC2CC1(C)C2 | C1=CC2CC1C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
63,430 | 3.7078 | 0.83093 | 0.82682 | 1.6759 | 84.55 | -0.2525 | 0.0529 | 0.3054 | 1,496.3976 | 0.179528 | -387.051543 | -387.041523 | -387.040579 | -387.087195 | 37.893 | CC1(O)CC(CC#C)C1 | C#CCC1CC(C)(O)C1 | false | CCCC1CC(C)(C)C1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
130,483 | 3.98647 | 1.73463 | 1.20869 | 4.5972 | 76.91 | -0.2321 | -0.0866 | 0.1455 | 923.6409 | 0.092302 | -415.605443 | -415.599603 | -415.598658 | -415.635548 | 23.467 | O1C=CC2=CC=NC2=N1 | c1cc2cconc-2n1 | false | C1CCC2CCCC2C1 | c1cc2cconc-2n1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
27,120 | 3.02725 | 1.3387 | 0.93279 | 2.6149 | 76.98 | -0.186 | 0.006 | 0.192 | 1,189.1225 | 0.126896 | -434.124818 | -434.116633 | -434.115689 | -434.157658 | 30.747 | NC1=C(NC=O)NC=C1 | Nc1cc[nH]c1NC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.131 | 34.8918 | 0.1652 | 2 | 3 |
1,789 | 3.56238 | 2.03715 | 1.65911 | 1.2653 | 67.57 | -0.2502 | 0.0829 | 0.3331 | 854.3306 | 0.169908 | -310.909223 | -310.900761 | -310.899817 | -310.941389 | 31.495 | CCC1(C)CC1O | CCC1(C)CC1O | true | CCC1(C)CC1C | C1CC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
86,839 | 2.75178 | 1.28216 | 1.06442 | 3.021 | 69.01 | -0.2624 | -0.0441 | 0.2183 | 1,149.2032 | 0.123282 | -437.921201 | -437.912699 | -437.911755 | -437.954965 | 30.673 | CC1OC(CC1=O)C#N | CC1OC(C#N)CC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCOC1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
41,845 | 2.88033 | 2.01386 | 1.75453 | 2.8439 | 72.44 | -0.2492 | 0.0813 | 0.3305 | 867.8848 | 0.164392 | -423.056108 | -423.050013 | -423.049068 | -423.086384 | 26.184 | C1OC2OC3CC1C2C3 | C1OC2OC3CC1C2C3 | true | C1CC2CC3CC1C2C3 | C1OC2OC3CC1C2C3 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
63,971 | 2.9872 | 1.34431 | 1.32081 | 0.3379 | 76.83 | -0.243 | 0.0768 | 0.3198 | 1,087.3764 | 0.18329 | -424.22563 | -424.217321 | -424.216377 | -424.257902 | 33.451 | CC1(O)CC2COC2C1 | CC1(O)CC2COC2C1 | true | CC1(C)CC2CCC2C1 | C1CC2COC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
74,060 | 2.775 | 1.25358 | 0.92665 | 4.275 | 83.11 | -0.2338 | -0.0452 | 0.1887 | 1,260.7509 | 0.134309 | -384.701861 | -384.693018 | -384.692074 | -384.735885 | 32.631 | CC1=CC(=O)C(C1)C#C | C#CC1CC(C)=CC1=O | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
129,051 | 2.72606 | 1.67523 | 1.0376 | 3.7833 | 72.73 | -0.2653 | -0.1007 | 0.1646 | 1,042.4816 | 0.089439 | -452.696087 | -452.688743 | -452.687799 | -452.730103 | 26.569 | N=C1C=CON=CC1=O | N=c1cconcc1=O | false | CC1CCCCCC1C | N=c1cconcc1=O | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
26,120 | 2.57286 | 1.26792 | 1.04215 | 2.6373 | 78.43 | -0.1911 | 0.0337 | 0.2248 | 1,234.0959 | 0.159805 | -419.258117 | -419.248885 | -419.247941 | -419.29241 | 34.375 | CC(C)C1=C(O)N=CN1 | CC(C)c1[nH]cnc1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.159 | 34.3415 | 1.2387 | 2 | 2 |
81,615 | 3.4241 | 0.92311 | 0.84479 | 2.6834 | 84.35 | -0.2472 | -0.0192 | 0.228 | 1,446.4704 | 0.181948 | -387.046662 | -387.037789 | -387.036844 | -387.081274 | 33.307 | CC1C2CC1C2CC=O | CC1C2CC1C2CC=O | true | CCCC1C2CC1C2C | C1C2CC1C2 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
100,481 | 5.21729 | 0.57989 | 0.54457 | 1.3547 | 80.64 | -0.2458 | 0.0102 | 0.2561 | 1,984.8396 | 0.146699 | -439.014266 | -439.004441 | -439.003497 | -439.050775 | 34.695 | OCC(O)C#CC1CN1 | OCC(O)C#CC1CN1 | true | CCC(C)CCC1CC1 | C1CN1 | 127.143 | 32.6593 | -1.6852 | 3 | 3 |
127,187 | 4.38265 | 1.08873 | 0.87695 | 3.2276 | 66.23 | -0.2631 | -0.06 | 0.2031 | 1,213.4565 | 0.100771 | -469.980394 | -469.97244 | -469.971495 | -470.014102 | 27.701 | CN(C=O)C1=NON=C1 | CN(C=O)c1cnon1 | false | CCC(C)C1CCCC1 | c1cnon1 | 127.103 | 28.765 | -0.3378 | 4 | 0 |
95,371 | 2.55358 | 1.55755 | 1.11788 | 1.5515 | 83.99 | -0.2381 | 0.0749 | 0.313 | 1,177.4218 | 0.209014 | -388.320797 | -388.312552 | -388.311608 | -388.353624 | 32.863 | CC1COC2CCCC12 | CC1COC2CCCC12 | true | CC1CCC2CCCC12 | C1CC2CCOC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
19,546 | 4.06534 | 1.74181 | 1.70014 | 3.3237 | 70.95 | -0.2418 | -0.0153 | 0.2265 | 831.6326 | 0.131636 | -346.568074 | -346.561617 | -346.560673 | -346.598834 | 25.026 | O=CC12C3CC1CC23 | O=CC12C3CC1C2C3 | false | CCC12C3CC1C2C3 | C1C2CC3C1C23 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
75,961 | 2.20232 | 1.91406 | 1.06315 | 1.842 | 75.04 | -0.2463 | 0.0052 | 0.2515 | 1,105.1656 | 0.150864 | -435.332278 | -435.324015 | -435.323071 | -435.365192 | 31.198 | CN1C(=N)CCNC1=O | CN1C(=N)CCNC1=O | true | CC1CCCC(C)C1C | N=C1CCNC(=O)N1 | 127.147 | 33.5054 | 0.00877 | 2 | 2 |
38,158 | 2.40731 | 2.09407 | 1.41467 | 0.3734 | 87.71 | -0.234 | 0.0193 | 0.2533 | 991.2455 | 0.185718 | -349.920628 | -349.913543 | -349.912599 | -349.951516 | 30.479 | C1C2C=CCC3CC12C3 | C1=CC2CC23CC(C1)C3 | false | C1CC2CC3(C2)CC3C1 | C1=CC2CC23CC(C1)C3 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
79,713 | 2.71587 | 1.73685 | 1.34826 | 1.7359 | 70.97 | -0.2182 | 0.0654 | 0.2836 | 977.2799 | 0.149023 | -439.00839 | -439.000847 | -438.999903 | -439.039875 | 30.613 | OC1C2C3CN3C1C2O | OC1C2C(O)C1N1CC21 | false | CC1C2C(C)C1C1CC12 | C1C2CC1N1CC21 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
113,273 | 3.62247 | 0.84842 | 0.8419 | 3.3081 | 73.66 | -0.253 | 0.0043 | 0.2572 | 1,451.9054 | 0.155552 | -460.15736 | -460.147363 | -460.146419 | -460.192561 | 35.347 | COC1CC1(C)OC=O | COC1CC1(C)OC=O | true | CCCC1(C)CC1CC | C1CC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
132,902 | 3.11033 | 1.34361 | 0.94375 | 4.3368 | 72.87 | -0.2181 | -0.0357 | 0.1823 | 1,157.0656 | 0.113168 | -461.991394 | -461.983667 | -461.982723 | -462.023676 | 29.167 | CC1=CNC(=O)C=C1F | Cc1c[nH]c(=O)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
102,752 | 2.3027 | 1.0927 | 0.83156 | 3.7171 | 84.04 | -0.2376 | 0.0316 | 0.2692 | 1,477.3088 | 0.193836 | -404.363635 | -404.353617 | -404.352673 | -404.399636 | 36.187 | CCN(CC1CC1)C=O | CCN(C=O)CC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
43,075 | 2.98066 | 2.13169 | 1.63287 | 3.4673 | 64.82 | -0.2291 | -0.0291 | 0.2 | 812.1017 | 0.102929 | -436.655625 | -436.649613 | -436.648669 | -436.685942 | 24.144 | O=C1C2OC3C=CN1C23 | O=C1C2OC3C=CN1C32 | false | CC1C2CCC3CC1C32 | O=C1C2OC3C=CN1C32 | 123.111 | 28.435 | -0.5081 | 2 | 0 |
94,246 | 1.96362 | 1.46576 | 1.30017 | 3.1163 | 76.83 | -0.2737 | -0.052 | 0.2217 | 1,116.5455 | 0.146245 | -401.966033 | -401.956844 | -401.9559 | -402.000159 | 33.241 | CC1CCC1(C=O)C#N | CC1CCC1(C#N)C=O | false | CCC1(CC)CCC1C | C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
101,273 | 2.59665 | 0.96542 | 0.88173 | 3.6752 | 79.91 | -0.2945 | -0.0026 | 0.2919 | 1,438.1214 | 0.168912 | -403.147413 | -403.13739 | -403.136446 | -403.183039 | 35.802 | CCC(C)C1OC1C#N | CCC(C)C1OC1C#N | true | CCC(C)C1CC1CC | C1CO1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
54,266 | 2.42759 | 1.53752 | 1.24789 | 5.7378 | 74.05 | -0.2476 | 0.0305 | 0.2781 | 1,090.984 | 0.172932 | -440.333923 | -440.325405 | -440.32446 | -440.36707 | 32.665 | CC1(CC[NH2+]C1)C([O-])=O | CC1(C(=O)[O-])CC[NH2+]C1 | false | CC(C)C1(C)CCCC1 | C1CC[NH2+]C1 | 129.159 | 29.3904 | -2.2903 | 2 | 1 |
129,120 | 5.21115 | 1.37446 | 1.09513 | 3.0745 | 65.8 | -0.2534 | -0.0315 | 0.222 | 1,000.3455 | 0.092081 | -448.920224 | -448.913882 | -448.912938 | -448.951224 | 24.056 | N=C1CN2N=NC=C2O1 | N=C1Cn2nncc2O1 | false | CC1CC2CCCC2C1 | N=C1Cn2nncc2O1 | 124.103 | 28.3767 | -0.35223 | 5 | 1 |
42,016 | 3.20524 | 1.4924 | 1.12988 | 1.3671 | 77.28 | -0.2273 | 0.0108 | 0.2381 | 1,089.5346 | 0.161649 | -423.028374 | -423.020787 | -423.019842 | -423.06104 | 29.112 | C1OC2CCOCC2=C1 | C1=C2COCCC2OC1 | false | C1CCC2CCCC2C1 | C1=C2COCCC2OC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
74,546 | 3.41212 | 1.49296 | 1.35175 | 0.9505 | 74.52 | -0.2349 | -0.012 | 0.2228 | 1,003.1737 | 0.134445 | -421.666873 | -421.659503 | -421.658559 | -421.698337 | 29.553 | CC1=CC23COC2C1O3 | CC1=CC23COC2C1O3 | true | CC1CC23CCC2C1C3 | C1=CC23COC2C1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
18,661 | 3.39461 | 2.36662 | 1.55564 | 3.1163 | 67.11 | -0.211 | -0.0003 | 0.2107 | 798.2603 | 0.121934 | -362.70249 | -362.696178 | -362.695234 | -362.732787 | 25.098 | O=C1NC=CC2CC12 | O=C1NC=CC2CC12 | true | CC1CCCC2CC12 | O=C1NC=CC2CC12 | 109.128 | 28.8797 | 0.266 | 1 | 1 |
109,583 | 2.38646 | 1.15465 | 0.9571 | 0.099 | 95.23 | -0.2687 | 0.0691 | 0.3378 | 1,441.9877 | 0.251257 | -353.560387 | -353.549444 | -353.5485 | -353.595521 | 41.823 | CCC1C(C)C(C)C1C | CCC1C(C)C(C)C1C | true | CCC1C(C)C(C)C1C | C1CCC1 | 126.243 | 41.273 | 2.9345 | 0 | 0 |
44,653 | 2.5984 | 1.98465 | 1.2223 | 6.09 | 68.78 | -0.2612 | -0.0598 | 0.2014 | 951.4544 | 0.102345 | -436.736203 | -436.729435 | -436.728491 | -436.767678 | 25.788 | O=C1CC2C=CC(=O)N12 | O=C1C=CC2CC(=O)N12 | false | CC1CCC2CC(C)C12 | O=C1C=CC2CC(=O)N12 | 123.111 | 29.398 | -0.3163 | 2 | 0 |
102,960 | 2.94763 | 0.77674 | 0.67167 | 2.6719 | 70.53 | -0.258 | -0.0388 | 0.2192 | 1,618.9444 | 0.133713 | -455.138178 | -455.128108 | -455.127164 | -455.174825 | 34.103 | OCC(NCC=O)C#N | N#CC(CO)NCC=O | false | CCCCC(CC)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
78,452 | 2.86612 | 1.59854 | 1.30035 | 1.5379 | 78.25 | -0.2142 | 0.0698 | 0.284 | 1,043.0805 | 0.172651 | -403.071664 | -403.063896 | -403.062952 | -403.103468 | 31.635 | CC1C2C3CC(C3O)N12 | CC1C2C3CC(C3O)N12 | true | CC1C2CC1C1C(C)C21 | C1C2CC1N1CC21 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
125,390 | 3.33245 | 1.63662 | 1.10511 | 2.9214 | 73.4 | -0.2147 | -0.0018 | 0.2129 | 1,034.0333 | 0.115774 | -416.829951 | -416.822907 | -416.821963 | -416.861323 | 27.076 | CC1=COC2=C1NN=C2 | Cc1coc2cn[nH]c12 | false | CC1CCC2CCCC12 | c1cc2[nH]ncc2o1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
5,489 | 3.47689 | 2.07142 | 1.29807 | 3.7636 | 62.81 | -0.2071 | -0.0295 | 0.1775 | 859.6332 | 0.096208 | -398.64956 | -398.642622 | -398.641678 | -398.680651 | 25.619 | OC1=CC=CN1C=O | O=Cn1cccc1O | false | CCC1CCCC1C | c1cc[nH]c1 | 111.1 | 28.2453 | 0.232 | 3 | 1 |
110,234 | 2.04704 | 1.54321 | 1.04126 | 3.9231 | 79.96 | -0.2399 | 0.012 | 0.2519 | 1,232.1342 | 0.17011 | -403.156231 | -403.147045 | -403.1461 | -403.190291 | 34.544 | CCC1C2C(=O)NC12C | CCC1C2C(=O)NC12C | true | CCC1C2C(C)CC12C | O=C1NC2CC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
15,914 | 3.36593 | 1.86289 | 1.50903 | 0.7567 | 78.09 | -0.2426 | 0.0418 | 0.2843 | 906.9539 | 0.153751 | -310.612958 | -310.605308 | -310.604364 | -310.646507 | 29.396 | C#CC12CCC1CC2 | C#CC12CCC1CC2 | true | CCC12CCC1CC2 | C1CC2CCC12 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
45,129 | 2.79721 | 1.65393 | 1.12863 | 3.7172 | 80.35 | -0.2503 | -0.0374 | 0.2129 | 1,075.5306 | 0.149798 | -401.941533 | -401.934088 | -401.933144 | -401.973517 | 29.595 | N=C1OC2CC2CC=C1 | N=C1C=CCC2CC2O1 | false | CC1CCCC2CC2C1 | N=C1C=CCC2CC2O1 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
26,783 | 3.68359 | 1.08364 | 0.84172 | 0.6338 | 87.35 | -0.1823 | 0.0006 | 0.1829 | 1,314.3938 | 0.122793 | -400.760112 | -400.750792 | -400.749848 | -400.794125 | 34.068 | CC1=C(O)C=C(N1)C#C | C#Cc1cc(O)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 121.139 | 35.1295 | 1.01002 | 1 | 2 |
6,145 | 4.88588 | 1.18194 | 1.13067 | 1.8364 | 74.81 | -0.2504 | 0.0496 | 0.3 | 1,107.5171 | 0.15141 | -347.76525 | -347.756659 | -347.755715 | -347.797831 | 33.027 | CC1(O)CC(C1)C#C | C#CC1CC(C)(O)C1 | false | CCC1CC(C)(C)C1 | C1CCC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
67,039 | 2.08043 | 2.00164 | 1.52749 | 1.8042 | 84.63 | -0.2166 | 0.0786 | 0.2952 | 1,030.2724 | 0.195344 | -367.195147 | -367.186793 | -367.185849 | -367.227258 | 33.742 | CC12C3CCC1(C)CN23 | CC12CCC3N(C1)C32C | false | CC12CCC3C(C1)C32C | C1CC2C3C1CN23 | 123.199 | 36.24 | 1.243 | 1 | 0 |
124,031 | 4.64547 | 1.21304 | 1.02703 | 3.0817 | 71.11 | -0.2418 | -0.0774 | 0.1645 | 1,105.8411 | 0.102245 | -432.844411 | -432.837454 | -432.83651 | -432.876519 | 25.396 | C1OC1C1=NC=CN=N1 | c1cnc(C2CO2)nn1 | false | C1CCC(C2CC2)CC1 | c1cnc(C2CO2)nn1 | 123.115 | 28.52 | -0.0571 | 4 | 0 |
80,106 | 2.7433 | 1.52386 | 1.2486 | 1.9385 | 79.64 | -0.2404 | -0.0074 | 0.2329 | 1,051.9199 | 0.135602 | -380.819902 | -380.811758 | -380.810814 | -380.852225 | 31.405 | CC1N2C=NCC12C#C | C#CC12CN=CN1C2C | false | CCC12CCCC1C2C | C1=NCC2CN12 | 120.155 | 36.224 | 0.1044 | 2 | 0 |
41,252 | 2.99045 | 2.15807 | 1.72596 | 1.6444 | 70.64 | -0.2251 | 0.0449 | 0.27 | 825.4705 | 0.139883 | -417.882309 | -417.876438 | -417.875494 | -417.912199 | 25.351 | C1OC2C3NC4C3NC124 | C1OC2C3NC4C3NC142 | false | C1CC23CC4C(CC42)C13 | C1OC2C3NC4C3NC142 | 124.143 | 30.1064 | -1.5502 | 3 | 2 |
29,418 | 4.67646 | 0.94579 | 0.79004 | 4.2403 | 67.65 | -0.194 | -0.0119 | 0.1821 | 1,340.3831 | 0.101597 | -470.057893 | -470.049576 | -470.048631 | -470.091525 | 29.755 | NC1=CNC(OC=O)=N1 | Nc1c[nH]c(OC=O)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.103 | 29.6921 | -0.4729 | 4 | 2 |
11,949 | 3.50334 | 1.59915 | 1.3636 | 2.292 | 68.21 | -0.2346 | 0.0619 | 0.2965 | 973.256 | 0.152614 | -384.895382 | -384.887074 | -384.88613 | -384.928204 | 30.786 | CC12CC1(CO)OC2 | CC12COC1(CO)C2 | false | CCC12CCC1(C)C2 | C1OC2CC12 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
93,624 | 2.16479 | 1.53315 | 1.24021 | 5.2337 | 78.38 | -0.278 | 0.0361 | 0.3141 | 1,120.406 | 0.171822 | -403.181689 | -403.172569 | -403.171624 | -403.215747 | 34.224 | CC1C(O)CCC1C#N | CC1C(O)CCC1C#N | true | CCC1CCC(C)C1C | C1CCCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
70,176 | 3.52347 | 1.339 | 1.11936 | 3.3554 | 79.88 | -0.2204 | -0.0573 | 0.1631 | 1,111.1849 | 0.147947 | -401.9567 | -401.948717 | -401.947773 | -401.989073 | 31.063 | CC12CN1CC(=O)C=C2 | CC12C=CC(=O)CN1C2 | false | CC1CCC2(C)CC2C1 | O=C1C=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
78,267 | 3.13905 | 1.35033 | 1.15175 | 1.5546 | 86.74 | -0.2184 | 0.0895 | 0.3079 | 1,182.5791 | 0.193506 | -367.159712 | -367.150628 | -367.149684 | -367.192705 | 35.598 | CC1C2C3C(C)C3(C)N12 | CC1C2C3C(C)C3(C)N12 | true | CC1C2C1C1(C)C(C)C21 | C1C2C1N1CC21 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
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