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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
25,549 | 6.31301 | 0.85583 | 0.77714 | 1.7416 | 58.71 | -0.2366 | -0.0333 | 0.2033 | 1,328.9641 | 0.07673 | -509.818605 | -509.810938 | -509.809993 | -509.851705 | 26.913 | O=COC1=COC(=O)N1 | O=COc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.071 | 26.0207 | -0.4969 | 4 | 1 |
24,513 | 4.0304 | 1.7924 | 1.24066 | 1.0703 | 73.03 | -0.2476 | -0.0599 | 0.1877 | 906.3743 | 0.093726 | -415.678905 | -415.673297 | -415.672352 | -415.708808 | 22.614 | O1C=CC2=C1N=CC=N2 | c1cnc2occc2n1 | false | C1CCC2CCCC2C1 | c1cnc2occc2n1 | 120.111 | 31.804 | 1.2228 | 3 | 0 |
88,665 | 2.73521 | 1.18817 | 1.09584 | 2.1403 | 82.93 | -0.2412 | 0.0723 | 0.3135 | 1,265.4927 | 0.194112 | -404.313692 | -404.30437 | -404.303426 | -404.348065 | 35.193 | CC1NC1C1CC(C)O1 | CC1CC(C2NC2C)O1 | false | CC1CC(C2CC2C)C1 | C1CC(C2CN2)O1 | 127.187 | 35.3377 | 0.5241 | 2 | 1 |
100,030 | 2.46306 | 1.20311 | 1.0062 | 2.2379 | 82.07 | -0.2478 | 0.0602 | 0.308 | 1,315.1092 | 0.203459 | -425.414075 | -425.403483 | -425.402539 | -425.448959 | 40.305 | CC1CC1C(C)(O)CO | CC1CC1C(C)(O)CO | true | CCC(C)(C)C1CC1C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
24,654 | 4.31548 | 1.1121 | 0.94379 | 1.589 | 87.03 | -0.2293 | 0.0025 | 0.2318 | 1,248.1152 | 0.151255 | -364.853058 | -364.845748 | -364.844803 | -364.885259 | 28.724 | C1NC1C1=CC=CC=C1 | c1ccc(C2CN2)cc1 | false | C1CCC(C2CC2)CC1 | c1ccc(C2CN2)cc1 | 119.167 | 37.1857 | 1.3309 | 1 | 1 |
67,853 | 2.34129 | 1.65468 | 1.31777 | 0.6523 | 79.04 | -0.2264 | 0.0131 | 0.2395 | 1,027.7679 | 0.134823 | -384.647422 | -384.639258 | -384.638314 | -384.679667 | 32.277 | OC12C=CCC1C2C#C | C#CC1C2CC=CC12O | false | CCC1C2CCCC12C | C1=CC2CC2C1 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
51,609 | 4.3747 | 0.77245 | 0.69444 | 2.3027 | 68.94 | -0.2546 | -0.0146 | 0.24 | 1,542.0142 | 0.122463 | -475.043206 | -475.034062 | -475.033117 | -475.079104 | 31.275 | O=CNC1CC1OC=O | O=CNC1CC1OC=O | true | CCCC1CC1CCC | C1CC1 | 129.115 | 28.5417 | -0.9537 | 3 | 1 |
115,267 | 3.4697 | 0.91327 | 0.88603 | 2.6108 | 81.84 | -0.2374 | 0.0729 | 0.3103 | 1,456.1982 | 0.204476 | -425.439699 | -425.42954 | -425.428596 | -425.475517 | 37.964 | CC1(C)CC(CO)CO1 | CC1(C)CC(CO)CO1 | true | CCC1CCC(C)(C)C1 | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
125,608 | 2.05871 | 1.61445 | 0.95709 | 1.4037 | 79.03 | -0.2267 | 0.0232 | 0.2498 | 1,241.1167 | 0.159545 | -419.239647 | -419.230001 | -419.229056 | -419.274263 | 34.69 | CC1=C(CO)C(C)=NN1 | Cc1n[nH]c(C)c1CO | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 126.159 | 33.9845 | 0.51884 | 2 | 2 |
61,092 | 2.9349 | 0.86157 | 0.69575 | 2.0861 | 81.78 | -0.255 | -0.0223 | 0.2328 | 1,584.127 | 0.133631 | -418.003246 | -417.993446 | -417.992502 | -418.038676 | 34.609 | CC(N=CNC=O)C#C | C#CC(C)N=CNC=O | false | CCCCCC(C)CC | 124.143 | 35.9867 | -0.2176 | 2 | 1 | |
107,539 | 2.2601 | 1.42974 | 1.0191 | 4.2221 | 81.21 | -0.2332 | 0.0235 | 0.2568 | 1,232.7343 | 0.170527 | -403.142176 | -403.133189 | -403.132245 | -403.176235 | 33.353 | CCC12CC1CN2C=O | CCC12CC1CN2C=O | true | CCC1CC2CC12CC | C1NC2CC12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
66,839 | 2.71823 | 1.93003 | 1.45702 | 1.0564 | 74.81 | -0.2086 | 0.0692 | 0.2778 | 946.916 | 0.147906 | -401.849598 | -401.842202 | -401.841257 | -401.880932 | 29.952 | CC12C3N4CC(C14)C23O | CC12C3C4CN3C1C42O | false | CC12C3CC4C3C1(C)C42 | C1C2C3C4C2N1C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
130,984 | 4.56282 | 0.94215 | 0.81523 | 3.7033 | 63.84 | -0.241 | -0.0311 | 0.2099 | 1,312.2548 | 0.100655 | -470.003151 | -469.995029 | -469.994084 | -470.037516 | 27.942 | O=CCNC1=NOC=N1 | O=CCNc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 127.103 | 28.8517 | -0.3196 | 5 | 1 |
51,040 | 2.19521 | 1.40901 | 1.00745 | 4.4069 | 67.27 | -0.2605 | -0.0211 | 0.2394 | 1,164.5218 | 0.111569 | -453.93693 | -453.928339 | -453.927395 | -453.970941 | 29.978 | O=COC1(CNC1)C#N | N#CC1(OC=O)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 126.115 | 28.3627 | -0.97502 | 4 | 1 |
85,805 | 2.62505 | 1.22954 | 1.18335 | 4.6522 | 68.56 | -0.2682 | -0.0164 | 0.2518 | 1,126.3755 | 0.111158 | -453.966027 | -453.95683 | -453.955885 | -454.000293 | 31.79 | CN1CC(O)(C#N)C1=O | CN1CC(O)(C#N)C1=O | true | CCC1(C)CC(C)C1C | O=C1CCN1 | 126.115 | 28.1998 | -1.28692 | 3 | 1 |
83,915 | 2.57079 | 1.532 | 1.25857 | 4.2162 | 69.54 | -0.2662 | 0.0048 | 0.271 | 1,028.2715 | 0.125148 | -437.877016 | -437.869286 | -437.868342 | -437.909243 | 29.466 | OC1C2CCOC12C#N | N#CC12OCCC1C2O | false | CCC12CCCC1C2C | C1CC2CC2O1 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
116,944 | 2.08621 | 0.5979 | 0.47691 | 1.4788 | 85.23 | -0.2414 | -0.0525 | 0.1889 | 2,193.9689 | 0.138219 | -439.082899 | -439.068832 | -439.067888 | -439.129489 | 41.963 | C[NH2+]CC#CCC([O-])=O | C[NH2+]CC#CCC(=O)[O-] | false | CCCCCCC(C)C | 127.143 | 30.1164 | -2.677 | 2 | 1 | |
116,360 | 2.46016 | 1.52249 | 0.99493 | 1.7317 | 75 | -0.2224 | 0.0252 | 0.2476 | 1,200.6364 | 0.160396 | -456.346083 | -456.337264 | -456.33632 | -456.379646 | 33.013 | COC1OCCN=C1N | COC1OCCN=C1N | true | CCC1CCCCC1C | C1=NCCOC1 | 130.147 | 33.2384 | -0.6537 | 4 | 1 |
89,452 | 2.3699 | 1.72018 | 1.24866 | 2.3557 | 75.46 | -0.2401 | 0.0105 | 0.2506 | 1,047.9256 | 0.159471 | -423.021724 | -423.01357 | -423.012626 | -423.054185 | 32.562 | OC1CC2(O)CC=CC12 | OC1CC2(O)CC=CC12 | true | CC1CC2(C)CCCC12 | C1=CC2CCC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
61,686 | 4.54487 | 0.77435 | 0.70842 | 2.9788 | 72.73 | -0.2424 | -0.0442 | 0.1982 | 1,560.4834 | 0.157478 | -460.143795 | -460.134441 | -460.133497 | -460.179306 | 32.967 | OC(CC1COC1)C=O | O=CC(O)CC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
43,057 | 3.35253 | 1.96852 | 1.72555 | 4.0449 | 70.23 | -0.2341 | -0.0002 | 0.2339 | 820.4737 | 0.12771 | -400.717522 | -400.711718 | -400.710774 | -400.747503 | 24.574 | O=C1C2C3C4CN1C2C34 | O=C1C2C3C4CN1C2C43 | false | CC1C2CC3C4C1C2C34 | O=C1C2C3C4CN1C2C43 | 121.139 | 29.461 | -0.2972 | 1 | 0 |
127,197 | 2.40725 | 2.04515 | 1.11343 | 4.3298 | 67.66 | -0.2656 | -0.0826 | 0.183 | 999.7512 | 0.102087 | -466.185303 | -466.177439 | -466.176495 | -466.218188 | 28.381 | CN1C(=N)NN=NC1=O | Cn1c(=O)nn[nH]c1=N | false | CC1CCCC(C)C1C | N=c1[nH]nnc(=O)[nH]1 | 127.107 | 27.4784 | -2.01713 | 5 | 2 |
55,325 | 2.48936 | 1.34385 | 0.96726 | 6.284 | 74.69 | -0.2571 | 0.009 | 0.2661 | 1,220.7943 | 0.135175 | -418.037002 | -418.027708 | -418.026764 | -418.072286 | 31.891 | CC(=O)N1CCC1C#N | CC(=O)N1CCC1C#N | true | CCC1CCC1C(C)C | C1CNC1 | 124.143 | 31.405 | 0.13078 | 2 | 0 |
1,318 | 3.31609 | 2.42682 | 2.04733 | 1.7442 | 67.01 | -0.24 | 0.0777 | 0.3176 | 773.9021 | 0.170167 | -310.913156 | -310.905055 | -310.904111 | -310.944991 | 30.107 | CC1OCC1(C)C | CC1OCC1(C)C | true | CC1CCC1(C)C | C1COC1 | 100.161 | 29.195 | 1.4313 | 1 | 0 |
120,804 | 5.16733 | 0.63931 | 0.60793 | 5.285 | 74.47 | -0.2708 | 0.0246 | 0.2953 | 1,808.3414 | 0.145217 | -439.059486 | -439.049629 | -439.048685 | -439.095969 | 33.483 | COCC1OC1CC#N | COCC1OC1CC#N | true | CCCC1CC1CCC | C1CO1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
132,192 | 2.00896 | 1.85388 | 0.96995 | 3.3919 | 69.15 | -0.2383 | -0.0334 | 0.2049 | 1,121.9182 | 0.100538 | -478.010775 | -478.003099 | -478.002155 | -478.043294 | 28.257 | CC1=NC(=N)C=C(F)O1 | Cc1nc(=N)cc(F)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccocn1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
19,748 | 3.59712 | 2.30234 | 2.1905 | 3.2459 | 66.74 | -0.2312 | -0.0046 | 0.2266 | 715.6423 | 0.134229 | -346.634534 | -346.62893 | -346.627986 | -346.664011 | 23.406 | O=C1C2C3CC1CC23 | O=C1C2CC3C(C2)C13 | false | CC1C2CC3C(C2)C13 | O=C1C2CC3C(C2)C13 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
10,114 | 2.85585 | 1.47486 | 1.12007 | 3.2548 | 59.73 | -0.2743 | 0.0012 | 0.2755 | 1,035.5999 | 0.106694 | -415.886668 | -415.878226 | -415.877282 | -415.920603 | 28.789 | OCC(NC=O)C#N | N#CC(CO)NC=O | false | CCCC(CC)CC | 114.104 | 25.6865 | -1.38312 | 3 | 2 | |
89,909 | 4.67248 | 0.84846 | 0.82017 | 2.971 | 80.47 | -0.2287 | -0.0243 | 0.2045 | 1,460.9968 | 0.16951 | -403.116546 | -403.107342 | -403.106398 | -403.151427 | 33.807 | CC1CC2(CC=O)NC12 | CC1CC2(CC=O)NC12 | true | CCCC12CC(C)C1C2 | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
96,943 | 3.23821 | 1.09255 | 0.95996 | 2.8214 | 73.96 | -0.2528 | -0.0353 | 0.2175 | 1,249.3987 | 0.12234 | -437.852789 | -437.844254 | -437.84331 | -437.886726 | 30.305 | CN=C1OC2C(C=O)C12 | CN=C1OC2C(C=O)C12 | true | CCC1CC2C(CC)C12 | N=C1OC2CC12 | 125.127 | 31.276 | -0.1416 | 3 | 0 |
77,924 | 2.17968 | 1.40985 | 1.33096 | 1.7749 | 79.02 | -0.2478 | 0.0723 | 0.3202 | 1,143.0043 | 0.180913 | -424.169417 | -424.159635 | -424.158691 | -424.203729 | 37.036 | CC1C2C(C)C1(O)C2O | CC1C2C(C)C1(O)C2O | true | CC1C2C(C)C1(C)C2C | C1C2CC1C2 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
125,614 | 6.02734 | 0.92242 | 0.80797 | 1.6675 | 71.35 | -0.2644 | -0.0004 | 0.264 | 1,350.0422 | 0.113967 | -413.041267 | -413.032875 | -413.031931 | -413.075652 | 29.175 | CC1=NNC(CC#N)=N1 | Cc1n[nH]c(CC#N)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 122.131 | 30.4367 | 0.1792 | 3 | 1 |
125,698 | 5.65809 | 0.94456 | 0.86922 | 2.9062 | 81.5 | -0.2343 | 0.0003 | 0.2346 | 1,371.3704 | 0.147979 | -401.947126 | -401.938824 | -401.93788 | -401.980587 | 30.843 | CC1=NOC(=C1)C1CC1 | Cc1cc(C2CC2)on1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CC2)on1 | 123.155 | 33.215 | 1.86042 | 2 | 0 |
38,624 | 2.60314 | 2.28752 | 1.64059 | 2.2634 | 73.06 | -0.2301 | 0.0716 | 0.3016 | 866.3948 | 0.150678 | -401.889599 | -401.883324 | -401.88238 | -401.919808 | 26.889 | C1CC23OC2CN2C1C32 | C1CC23OC2CN2C1C23 | false | C1CC23CC2CC2C1C23 | C1CC23OC2CN2C1C23 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
44,175 | 5.82534 | 1.05401 | 0.96684 | 2.9491 | 70.18 | -0.2726 | -0.0125 | 0.2601 | 1,163.4929 | 0.099947 | -436.607533 | -436.60004 | -436.599096 | -436.639829 | 28.067 | N=C1OC2C(OC12)C#C | C#CC1OC2C(=N)OC12 | false | CCC1CC2C(C)CC12 | N=C1OC2COC12 | 123.111 | 30.0937 | -0.23693 | 3 | 1 |
97,190 | 2.7076 | 1.39048 | 0.9531 | 1.7788 | 69.81 | -0.2682 | -0.0224 | 0.2457 | 1,194.1131 | 0.123644 | -475.052697 | -475.044201 | -475.043257 | -475.086827 | 29.964 | CN=C1COCC(=O)O1 | CN=C1COCC(=O)O1 | true | CCC1CCCC(C)C1 | N=C1COCC(=O)O1 | 129.115 | 30.27 | -0.4119 | 4 | 0 |
96,733 | 1.87237 | 1.36854 | 0.85118 | 4.3245 | 78.13 | -0.2551 | -0.0163 | 0.2389 | 1,364.0725 | 0.145518 | -439.098073 | -439.088388 | -439.087444 | -439.134 | 33.368 | CN=C(OC=O)C1CC1 | CN=C(OC=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 127.143 | 33.232 | 0.5977 | 3 | 0 |
125,335 | 5.36779 | 1.32406 | 1.06911 | 2.6197 | 74.19 | -0.2062 | 0.0063 | 0.2125 | 1,072.6898 | 0.115766 | -413.02307 | -413.015947 | -413.015003 | -413.054574 | 27.161 | CC1=CN2N=CNC2=N1 | Cc1cn2nc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2nc[nH]c2n1 | 122.131 | 32.0747 | 0.36582 | 3 | 1 |
65,953 | 2.29174 | 1.53035 | 1.33819 | 2.1699 | 72.78 | -0.2484 | 0.0177 | 0.2661 | 1,046.68 | 0.135244 | -417.971593 | -417.962873 | -417.961929 | -418.005102 | 32.397 | NC1(COC11CC1)C#N | N#CC1(N)COC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(CC2)O1 | 124.143 | 30.4484 | -0.22972 | 3 | 1 |
80,194 | 2.41584 | 1.85109 | 1.50679 | 2.2639 | 64.69 | -0.2498 | 0.007 | 0.2568 | 922.165 | 0.125615 | -475.009985 | -475.002594 | -475.00165 | -475.041679 | 29.252 | OC1C2OC(=N)C(O)C12 | N=C1OC2C(O)C2C1O | false | CC1CC2C(C)C2C1C | N=C1CC2CC2O1 | 129.115 | 28.1033 | -1.28593 | 4 | 3 |
103,257 | 2.48261 | 1.36555 | 1.11767 | 2.553 | 80.13 | -0.2391 | -0.0233 | 0.2159 | 1,188.0438 | 0.169344 | -403.126845 | -403.117748 | -403.116804 | -403.160756 | 34.477 | CCC1(C)C2N1CC2=O | CCC1(C)C2C(=O)CN21 | false | CCC1(C)C2CC(C)C21 | O=C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
121,652 | 5.87144 | 0.6312 | 0.60315 | 3.3762 | 82.41 | -0.2426 | -0.0083 | 0.2344 | 1,924.1502 | 0.179926 | -424.224541 | -424.214271 | -424.213327 | -424.261217 | 35.922 | CCOCC(=O)C1CC1 | CCOCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
97,794 | 3.08587 | 0.76579 | 0.66747 | 4.0041 | 76.85 | -0.2568 | -0.0097 | 0.247 | 1,649.7718 | 0.122366 | -437.833924 | -437.824393 | -437.823449 | -437.870274 | 32.408 | OCC#CC1CN1C=O | O=CN1CC1C#CCO | false | CCCCC1CC1CC | C1CN1 | 125.127 | 31.4198 | -1.1773 | 2 | 1 |
55,326 | 2.01751 | 1.69174 | 1.0816 | 2.9322 | 77.9 | -0.245 | 0.0166 | 0.2617 | 1,141.6101 | 0.147094 | -401.940043 | -401.930993 | -401.930049 | -401.974593 | 33.978 | NC(=O)C1CCC1C#C | C#CC1CCC1C(N)=O | false | CCC1CCC1C(C)C | C1CCC1 | 123.155 | 34.2414 | 0.1311 | 1 | 1 |
6,764 | 3.26028 | 1.45575 | 1.13602 | 2.932 | 65.78 | -0.2403 | -0.0378 | 0.2025 | 1,083.6533 | 0.151769 | -422.077472 | -422.068364 | -422.067419 | -422.112062 | 32.035 | CC(=O)COCCO | CC(=O)COCCO | true | CCCCCC(C)C | 118.132 | 28.5858 | -0.4157 | 3 | 1 | |
90,354 | 2.86245 | 1.40419 | 1.1458 | 1.3109 | 85.04 | -0.2351 | 0.0221 | 0.2572 | 1,150.3185 | 0.184839 | -387.091239 | -387.083273 | -387.082329 | -387.123453 | 32.336 | OC1CC2=CCCCC12 | OC1CC2=CCCCC21 | false | CC1CC2CCCCC12 | C1=C2CCC2CCC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
7,953 | 3.2891 | 1.67661 | 1.31229 | 2.3433 | 67.19 | -0.2369 | -0.0166 | 0.2203 | 963.5624 | 0.153158 | -384.975105 | -384.966971 | -384.966027 | -385.007583 | 30.748 | CC1CC(=O)CC1O | CC1CC(=O)CC1O | true | CC1CC(C)C(C)C1 | O=C1CCCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
9,669 | 3.36522 | 1.406 | 1.35193 | 3.3637 | 62.05 | -0.2548 | -0.0321 | 0.2227 | 978.1649 | 0.128147 | -420.863287 | -420.85475 | -420.853806 | -420.896364 | 30.858 | OCC1CC1(O)C=O | O=CC1(O)CC1CO | false | CCC1CC1(C)CC | C1CC1 | 116.116 | 26.2066 | -1.0714 | 3 | 2 |
103,899 | 2.59007 | 0.96082 | 0.84813 | 3.939 | 80.47 | -0.2679 | 0.0033 | 0.2712 | 1,471.8828 | 0.17958 | -424.241917 | -424.231558 | -424.230614 | -424.27832 | 36.873 | CCC1(C)CC1OC=O | CCC1(C)CC1OC=O | true | CCCC1CC1(C)CC | C1CC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
105,859 | 2.10031 | 1.6623 | 1.2518 | 3.7718 | 69.72 | -0.2303 | -0.0109 | 0.2195 | 1,071.5332 | 0.133633 | -458.928824 | -458.919918 | -458.918974 | -458.962612 | 32.519 | COC12C(O)C1CC2=O | COC12C(=O)CC1C2O | false | CCC12C(C)CC1C2C | O=C1CC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
12,112 | 4.35621 | 1.28569 | 1.20839 | 2.4724 | 72.29 | -0.2348 | 0.0798 | 0.3146 | 1,077.118 | 0.164844 | -365.011379 | -365.00324 | -365.002296 | -365.04404 | 31.143 | OC1(CN2CC2)CC1 | OC1(CN2CC2)CC1 | true | CC1(CC2CC2)CC1 | C1CC1CN1CC1 | 113.16 | 30.6238 | -0.1731 | 2 | 1 |
117,277 | 7.09085 | 0.54197 | 0.51356 | 3.2052 | 82.92 | -0.2392 | -0.012 | 0.2273 | 2,163.1972 | 0.154257 | -423.001314 | -422.989986 | -422.989042 | -423.040849 | 36.961 | COCC(=O)CC#CC | CC#CCC(=O)COC | false | CCCCC(C)CCC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
58,355 | 2.12422 | 1.29384 | 0.89542 | 2.0166 | 82.4 | -0.2471 | -0.038 | 0.2091 | 1,370.7232 | 0.192245 | -404.328635 | -404.318333 | -404.317389 | -404.36473 | 37.288 | CC(C)C(C=O)C1CN1 | CC(C)C(C=O)C1CN1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 127.187 | 36.1827 | 0.4293 | 2 | 1 |
74,118 | 2.33857 | 1.78428 | 1.11962 | 5.8875 | 80.58 | -0.2124 | -0.0085 | 0.204 | 1,083.1356 | 0.149668 | -401.986385 | -401.978423 | -401.977478 | -402.01908 | 30.908 | NC1=CC(=O)C2CCC12 | NC1=CC(=O)C2CCC12 | true | CC1CC(C)C2CCC12 | O=C1C=CC2CCC12 | 123.155 | 33.4914 | 0.4379 | 2 | 1 |
98,115 | 5.19851 | 0.81451 | 0.71032 | 1.77 | 69.32 | -0.2558 | -0.0772 | 0.1786 | 1,520.1214 | 0.108129 | -457.76366 | -457.753709 | -457.752765 | -457.800118 | 33.401 | COC(=O)C(=O)CC#C | C#CCC(=O)C(=O)OC | false | CCCC(C)C(C)CC | 126.111 | 30.473 | -0.2482 | 3 | 0 | |
14,702 | 10.95223 | 0.55643 | 0.5514 | 1.1335 | 76.48 | -0.2508 | 0.0337 | 0.2845 | 2,046.208 | 0.150337 | -384.876342 | -384.86621 | -384.865266 | -384.913103 | 33.002 | COCC#CCOC | COCC#CCOC | true | CCCCCCCC | 114.144 | 31.528 | 0.2826 | 2 | 0 | |
58,530 | 2.01431 | 1.39322 | 1.36085 | 2.516 | 85.15 | -0.2318 | -0.0178 | 0.214 | 1,188.6095 | 0.203469 | -388.311714 | -388.301439 | -388.300495 | -388.3471 | 38.614 | CC(C)C1(C)CCC1=O | CC(C)C1(C)CCC1=O | true | CC(C)C1(C)CCC1C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
95,160 | 2.64681 | 1.3919 | 1.07143 | 1.2067 | 85.75 | -0.2424 | 0.0838 | 0.3262 | 1,238.3291 | 0.206571 | -388.298319 | -388.289405 | -388.28846 | -388.331382 | 35.439 | CC1CC2(C)CC2CO1 | CC1CC2(C)CC2CO1 | true | CC1CCC2CC2(C)C1 | C1CC2CC2CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
114,938 | 3.20614 | 1.09133 | 0.86109 | 3.7036 | 68.44 | -0.2768 | -0.0627 | 0.2141 | 1,275.1279 | 0.113124 | -453.958326 | -453.950068 | -453.949124 | -453.992077 | 29.348 | OCC1CN=C(O1)C#N | N#CC1=NCC(CO)O1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 126.115 | 29.8738 | -0.70042 | 4 | 1 |
118,085 | 2.95959 | 0.85096 | 0.74321 | 0.6405 | 81.69 | -0.2582 | 0.0703 | 0.3285 | 1,604.4794 | 0.203407 | -425.403977 | -425.393191 | -425.392247 | -425.440441 | 39.992 | CC(CCO)C1(O)CC1 | CC(CCO)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
67,676 | 2.56352 | 1.96625 | 1.41789 | 2.0899 | 73.17 | -0.2388 | 0.0147 | 0.2535 | 939.9648 | 0.137806 | -417.971964 | -417.964706 | -417.963762 | -418.003407 | 29.015 | OC12C3CCN(C13)C2=N | N=C1N2CCC3C2C13O | false | CC1C2CCC3C2C13C | N=C1C2C3CCN1C32 | 124.143 | 31.2775 | -0.58753 | 2 | 2 |
51,693 | 3.26744 | 1.06616 | 0.91819 | 3.3941 | 72.32 | -0.2716 | 0.01 | 0.2816 | 1,288.0102 | 0.13673 | -455.17042 | -455.162063 | -455.161119 | -455.204581 | 30.119 | N=COC1CCC(=N)O1 | N=COC1CCC(=N)O1 | true | CCCC1CCC(C)C1 | N=C1CCCO1 | 128.131 | 31.7024 | 0.72384 | 4 | 2 |
59,414 | 2.99492 | 0.93934 | 0.88674 | 2.7781 | 80.75 | -0.2529 | -0.0331 | 0.2199 | 1,441.9725 | 0.178228 | -424.23245 | -424.221788 | -424.220844 | -424.268621 | 37.955 | CC(C)C1OC1(C)C=O | CC(C)C1OC1(C)C=O | true | CCC1(C)CC1C(C)C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
54,856 | 2.62916 | 1.55356 | 1.42069 | 3.2438 | 74.78 | -0.2409 | 0.0461 | 0.287 | 1,018.9853 | 0.162059 | -419.241029 | -419.233019 | -419.232075 | -419.273532 | 31.301 | NC(=O)N1C2CCCC12 | NC(=O)N1C2CCCC21 | false | CC(C)C1C2CCCC21 | C1CC2NC2C1 | 126.159 | 32.8494 | 0.3018 | 1 | 1 |
61,347 | 3.19335 | 0.94039 | 0.80799 | 4.2943 | 75.6 | -0.2852 | -0.0469 | 0.2383 | 1,393.2667 | 0.110068 | -416.785998 | -416.776624 | -416.77568 | -416.820814 | 33.089 | CC(OC(=N)C#C)C#N | C#CC(=N)OC(C)C#N | false | CCC(C)CC(C)CC | 122.127 | 32.7197 | 0.52555 | 3 | 1 | |
109,224 | 4.44754 | 0.90649 | 0.8173 | 1.5065 | 85.28 | -0.2232 | 0.0371 | 0.2603 | 1,455.247 | 0.182408 | -387.085626 | -387.076558 | -387.075614 | -387.120087 | 34.278 | OCC1=CCC2(CC2)C1 | OCC1=CCC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1=CCC2(C1)CC2 | 124.183 | 36.0698 | 1.4791 | 1 | 1 |
29,881 | 3.31292 | 1.47521 | 1.0273 | 6.3699 | 73.2 | -0.2225 | -0.0255 | 0.197 | 1,094.6391 | 0.114972 | -450.171993 | -450.164115 | -450.16317 | -450.204897 | 28.75 | CN1C=NC(=N)N=C1O | Cn1cnc(=N)nc1O | false | CC1CCC(C)C(C)C1 | N=c1nc[nH]cn1 | 126.119 | 28.5225 | -0.99983 | 5 | 2 |
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 |
57,581 | 3.04713 | 0.81194 | 0.74516 | 3.8887 | 77.97 | -0.2771 | -0.077 | 0.2001 | 1,497.8892 | 0.096899 | -436.671435 | -436.661655 | -436.66071 | -436.706819 | 33.492 | CC(O)(C=O)C#CC#N | CC(O)(C#CC#N)C=O | false | CCCCC(C)(C)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
11,746 | 5.14304 | 1.28854 | 1.22095 | 1.8475 | 67.89 | -0.2556 | 0.0716 | 0.3272 | 1,049.3327 | 0.152766 | -384.902177 | -384.894005 | -384.893061 | -384.93482 | 30.446 | CC1CC2(CO)OC12 | CC1CC2(CO)OC12 | true | CCC12CC(C)C1C2 | C1CC2OC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
5,825 | 2.78508 | 1.73422 | 1.37932 | 5.6228 | 67.76 | -0.2577 | 0.026 | 0.2837 | 971.5312 | 0.15149 | -381.131358 | -381.121677 | -381.120733 | -381.164999 | 35.378 | CC(C)(O)C(N)C#N | CC(C)(O)C(N)C#N | true | CCC(C)C(C)(C)C | 114.148 | 29.8862 | -0.39182 | 3 | 2 | |
63,396 | 3.53743 | 0.96465 | 0.91454 | 1.6399 | 85.78 | -0.2625 | 0.0795 | 0.342 | 1,416.0396 | 0.204583 | -388.267818 | -388.258302 | -388.257358 | -388.302132 | 36.526 | CC1(C)CC(C1)C1CO1 | CC1(C)CC(C2CO2)C1 | false | CC1(C)CC(C2CC2)C1 | C1CC(C2CO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
112,870 | 3.25342 | 1.10649 | 0.88321 | 5.1868 | 76.06 | -0.2497 | 0.0229 | 0.2727 | 1,336.6997 | 0.172431 | -440.342438 | -440.333546 | -440.332602 | -440.376123 | 33.723 | CC1CC(CO)C(=O)N1 | CC1CC(CO)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1CCCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
131,971 | 2.93009 | 1.65423 | 1.06436 | 1.9065 | 65.06 | -0.2925 | -0.1061 | 0.1864 | 1,020.0711 | 0.089771 | -485.972258 | -485.964843 | -485.963898 | -486.004803 | 26.097 | CN1N=NC=C1N(=O)=O | Cn1nncc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 128.091 | 27.6574 | -0.2767 | 5 | 0 |
79,634 | 2.13497 | 1.93549 | 1.58276 | 3.4722 | 76.94 | -0.2181 | 0.06 | 0.2781 | 978.6976 | 0.173394 | -403.113911 | -403.106367 | -403.105423 | -403.145464 | 31.168 | CC1C2NC2C2C(O)C12 | CC1C2NC2C2C(O)C12 | true | CC1C2CC2C2C(C)C12 | C1C2CC2C2NC12 | 125.171 | 32.8625 | -0.4166 | 2 | 2 |
19,893 | 4.18947 | 1.94787 | 1.62503 | 3.5383 | 65.21 | -0.2475 | 0.0109 | 0.2584 | 784.6817 | 0.108284 | -341.497656 | -341.491415 | -341.490471 | -341.527938 | 24.353 | N#CC1C2C3CN3C12 | N#CC1C2C3CN3C12 | true | CCC1C2C3CC3C12 | C1C2C1N1CC21 | 106.128 | 26.875 | -0.17762 | 2 | 0 |
2,281 | 8.38362 | 1.31487 | 1.20754 | 0.9463 | 57.62 | -0.2536 | -0.0297 | 0.2239 | 940.029 | 0.124043 | -345.635068 | -345.627732 | -345.626788 | -345.668001 | 24.457 | O=CCC1COC1 | O=CCC1COC1 | true | CCCC1CCC1 | C1COC1 | 100.117 | 24.99 | 0.2218 | 2 | 0 |
103,956 | 2.46358 | 1.342 | 1.08005 | 1.2558 | 85.64 | -0.2461 | 0.0733 | 0.3195 | 1,243.7752 | 0.204938 | -388.257436 | -388.247752 | -388.246808 | -388.291338 | 37.575 | CC1C2CC(C)(CO)C12 | CC1C2CC(C)(CO)C12 | true | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
84,849 | 2.59063 | 1.76745 | 1.3338 | 2.1029 | 79.33 | -0.2394 | 0.0321 | 0.2715 | 1,027.547 | 0.173265 | -403.151292 | -403.143681 | -403.142737 | -403.183008 | 30.769 | CC1N=COC2CC1C2 | CC1N=COC2CC1C2 | true | CC1CCCC2CC1C2 | C1=NCC2CC(C2)O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
17,405 | 4.43772 | 1.51953 | 1.47418 | 2.2922 | 72.04 | -0.2215 | 0.0726 | 0.2941 | 939.3205 | 0.154455 | -343.908929 | -343.901568 | -343.900624 | -343.940334 | 28.575 | CC1NC11CN2CC12 | CC1NC12CN1CC12 | false | CC1CC12CC1CC12 | C1C2N1CC21CN1 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
99,254 | 2.98149 | 1.07424 | 0.94626 | 4.1487 | 65.98 | -0.234 | 0.0088 | 0.2428 | 1,282.02 | 0.13525 | -492.334814 | -492.32481 | -492.323866 | -492.371384 | 34.567 | NCC(=O)OCC(N)=O | NCC(=O)OCC(N)=O | true | CCC(C)CCC(C)C | 132.119 | 29.2078 | -2.0264 | 4 | 2 | |
78,225 | 2.32293 | 1.48695 | 1.22553 | 1.554 | 78.34 | -0.2412 | 0.0657 | 0.3069 | 1,139.6278 | 0.181104 | -424.195318 | -424.186022 | -424.185078 | -424.228432 | 36.689 | CC1C2C1C(C)(O)C2O | CC1C2C(O)C(C)(O)C12 | false | CC1C2C(C)C(C)(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
24,773 | 3.62831 | 1.70262 | 1.15883 | 4.04 | 73.5 | -0.2542 | -0.0929 | 0.1613 | 951.1186 | 0.092685 | -415.662713 | -415.656555 | -415.65561 | -415.693357 | 23.831 | O=C1C=CN2C=NC=C12 | O=C1C=Cn2cncc21 | false | CC1CCC2CCCC12 | O=C1C=Cn2cncc21 | 120.111 | 31.8875 | 0.5501 | 3 | 0 |
88,555 | 3.36611 | 1.15489 | 1.08978 | 0.4692 | 76.15 | -0.2478 | 0.0678 | 0.3156 | 1,201.3034 | 0.157887 | -422.969432 | -422.960953 | -422.960009 | -423.002912 | 31.998 | CC1OC1C12CCC1O2 | CC1OC1C12CCC1O2 | true | CC1CC1C12CCC1C2 | C1OC1C12CCC1O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
90,955 | 2.59748 | 1.69241 | 1.41173 | 1.2982 | 82.33 | -0.259 | 0.0773 | 0.3363 | 1,028.9478 | 0.183961 | -387.061928 | -387.054024 | -387.05308 | -387.093779 | 32.307 | CC12CC3C1CC(O)C23 | CC12CC3C1CC(O)C32 | false | CC1CC2C3CC2(C)C13 | C1CC2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
77,895 | 1.91433 | 1.49444 | 1.30232 | 1.1895 | 85.65 | -0.2375 | 0.0748 | 0.3123 | 1,192.79 | 0.203866 | -388.261352 | -388.251043 | -388.250098 | -388.295737 | 38.992 | CC1C2C(C)C(C)C12O | CC1C(C)C2(O)C(C)C12 | false | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
88,479 | 2.17407 | 1.39726 | 1.15735 | 0.6727 | 88.99 | -0.2326 | 0.0513 | 0.2839 | 1,211.225 | 0.180677 | -349.896405 | -349.886861 | -349.885916 | -349.930631 | 36.77 | CC1CC1C1(CC1)C#C | C#CC1(C2CC2C)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CC1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
64,436 | 2.50299 | 1.44602 | 1.16659 | 0.2795 | 79.8 | -0.2427 | 0.0157 | 0.2584 | 1,148.2449 | 0.182207 | -424.226157 | -424.217062 | -424.216118 | -424.25965 | 35.286 | CC1(O)COCC=CC1 | CC1(O)CC=CCOC1 | false | CC1(C)CCCCCC1 | C1=CCOCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
76,307 | 2.24926 | 1.44446 | 1.00586 | 1.4632 | 82.66 | -0.2262 | 0.032 | 0.2582 | 1,239.7501 | 0.167777 | -403.089977 | -403.079818 | -403.078874 | -403.124915 | 37.317 | CC1C(O)C(C#C)N1C | C#CC1C(O)C(C)N1C | false | CCC1C(C)C(C)C1C | C1CNC1 | 125.171 | 35.8528 | -0.317 | 2 | 1 |
45,438 | 2.55843 | 1.69277 | 1.67282 | 4.3592 | 70.59 | -0.2297 | 0.029 | 0.2587 | 931.9622 | 0.151378 | -439.131697 | -439.124458 | -439.123513 | -439.163478 | 28.586 | O=C1NC2CCC1OC2 | O=C1NC2CCC1OC2 | true | CC1CC2CCC1CC2 | O=C1NC2CCC1OC2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
410 | 6.6913 | 3.03598 | 2.50133 | 2.375 | 48.35 | -0.2519 | -0.0315 | 0.2204 | 528.8623 | 0.094927 | -306.364186 | -306.358187 | -306.357242 | -306.393465 | 21.796 | OC1(CC1)C=O | O=CC1(O)CC1 | false | CCC1(C)CC1 | C1CC1 | 86.09 | 20.2478 | -0.2898 | 2 | 1 |
26,950 | 3.10692 | 1.39507 | 1.03111 | 1.2846 | 71.36 | -0.2313 | 0.0013 | 0.2326 | 1,123.4603 | 0.124667 | -437.899496 | -437.891597 | -437.890653 | -437.93254 | 28.737 | CC1=C(N=CO1)C1CO1 | Cc1ocnc1C1CO1 | false | CC1CCCC1C1CC1 | c1nc(C2CO2)co1 | 125.127 | 29.933 | 1.05432 | 3 | 0 |
94,196 | 2.81323 | 1.2306 | 1.12031 | 2.7789 | 81.53 | -0.2331 | 0.06 | 0.2931 | 1,226.5001 | 0.194036 | -404.31298 | -404.303605 | -404.302661 | -404.346849 | 36.17 | CC1CCC1(O)C1CN1 | CC1CCC1(O)C1CN1 | true | CC1CCC1(C)C1CC1 | C1CC(C2CN2)C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
5,758 | 5.89544 | 1.4212 | 1.22708 | 3.7549 | 70.65 | -0.2139 | 0.0312 | 0.2451 | 976.121 | 0.133571 | -342.810008 | -342.803178 | -342.802234 | -342.841728 | 25.761 | C1CC1C1=CN=CN1 | c1ncc(C2CC2)[nH]1 | false | C1CCC(C2CC2)C1 | c1ncc(C2CC2)[nH]1 | 108.144 | 30.5627 | 1.2871 | 1 | 1 |
60,041 | 2.37581 | 0.96172 | 0.88034 | 0.1499 | 96.43 | -0.2526 | 0.0809 | 0.3335 | 1,576.198 | 0.249927 | -353.562062 | -353.550679 | -353.549735 | -353.598128 | 43.053 | CC(C)CC1(C)CC1C | CC(C)CC1(C)CC1C | true | CC(C)CC1(C)CC1C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
9,662 | 3.26222 | 1.31184 | 1.09471 | 2.7866 | 76.97 | -0.2465 | -0.0194 | 0.2272 | 1,170.6268 | 0.17467 | -349.016733 | -349.007282 | -349.006338 | -349.050967 | 33.831 | CCC1CC1(C)C=O | CCC1CC1(C)C=O | true | CCC1CC1(C)CC | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
46,526 | 3.71435 | 1.26379 | 1.11349 | 5.9345 | 69.01 | -0.2771 | 0.045 | 0.3221 | 1,104.5472 | 0.137044 | -458.992263 | -458.984514 | -458.98357 | -459.025075 | 29.038 | O=C1OCC2(CC2)CO1 | O=C1OCC2(CC2)CO1 | true | CC1CCC2(CC1)CC2 | O=C1OCC2(CC2)CO1 | 128.127 | 28.967 | 0.9334 | 3 | 0 |
86,230 | 2.04058 | 1.47161 | 0.99188 | 3.0469 | 72.35 | -0.2752 | 0.0141 | 0.2893 | 1,222.3039 | 0.147174 | -439.102662 | -439.093628 | -439.092684 | -439.137598 | 32.937 | CC1CC(O)C(O1)C#N | CC1CC(O)C(C#N)O1 | false | CCC1CC(C)CC1C | C1CCOC1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
83,111 | 2.6825 | 1.48822 | 1.19334 | 0.4209 | 90.55 | -0.2104 | -0.0177 | 0.1928 | 1,134.5108 | 0.184744 | -349.955637 | -349.947449 | -349.946505 | -349.988142 | 32.615 | CC1C2CC=CC=CC12 | CC1C2C=CC=CCC12 | false | CC1C2CCCCCC12 | C1=CCC2CC2C=C1 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
45,423 | 2.57368 | 1.73197 | 1.70229 | 2.6176 | 71.48 | -0.2577 | 0.0292 | 0.287 | 924.0721 | 0.151784 | -439.118055 | -439.111143 | -439.110198 | -439.149394 | 27.719 | N=C1OC2CCC1CO2 | N=C1OC2CCC1CO2 | true | CC1CC2CCC1CC2 | N=C1OC2CCC1CO2 | 127.143 | 31.2757 | 0.74657 | 3 | 1 |
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