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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
69,939 | 4.04724 | 1.37819 | 1.20443 | 2.5531 | 78.17 | -0.2326 | -0.0028 | 0.2298 | 1,062.6569 | 0.14861 | -401.879719 | -401.872277 | -401.871333 | -401.911265 | 29.648 | CC12NC1C1OCC1=C2 | CC12C=C3COC3C1N2 | false | CC12CC3CCC3C1C2 | C1=C2COC2C2NC12 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
86,695 | 2.48213 | 1.30066 | 0.943 | 4.3767 | 71.8 | -0.2626 | -0.0012 | 0.2613 | 1,211.8911 | 0.124533 | -434.073221 | -434.064236 | -434.063292 | -434.108347 | 31.324 | NC1CN(C=O)C1C#N | N#CC1C(N)CN1C=O | false | CCC1CC(C)C1CC | C1CNC1 | 125.131 | 30.1464 | -1.32212 | 3 | 1 |
126,173 | 4.05063 | 0.94871 | 0.88001 | 4.3791 | 73.91 | -0.2564 | -0.0094 | 0.2471 | 1,362.3119 | 0.148455 | -435.2685 | -435.259674 | -435.25873 | -435.303045 | 32.075 | CCC(O)C1=CNN=N1 | CCC(O)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 127.147 | 31.6335 | 0.2481 | 3 | 2 |
93,074 | 2.25653 | 1.60976 | 0.99559 | 3.0474 | 74.17 | -0.2581 | -0.0205 | 0.2376 | 1,174.5115 | 0.148154 | -439.1275 | -439.119103 | -439.118159 | -439.16085 | 31.176 | CC1CN=COC(=O)C1 | CC1CN=COC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CCCN=CO1 | 127.143 | 33.232 | 0.5977 | 3 | 0 |
11,347 | 4.79674 | 1.34692 | 1.06562 | 5.0919 | 67.53 | -0.239 | -0.0228 | 0.2162 | 1,051.2001 | 0.1192 | -399.815051 | -399.807465 | -399.806521 | -399.847308 | 27.281 | OCC1=CC(=N)OC1 | N=C1C=C(CO)CO1 | false | CCC1CCC(C)C1 | N=C1C=CCO1 | 113.116 | 28.8475 | -0.08743 | 3 | 2 |
133,308 | 2.34435 | 1.89503 | 1.04889 | 4.7786 | 68.53 | -0.2211 | -0.0607 | 0.1604 | 1,027.2678 | 0.088763 | -494.003747 | -493.996128 | -493.995183 | -494.035837 | 28.732 | NC1=C(F)C(=N)ON=C1 | N=c1oncc(N)c1F | false | CC1CCCC(C)C1C | N=c1cccno1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
9,959 | 2.32039 | 1.58773 | 1.41553 | 0.0863 | 85.47 | -0.2494 | 0.0801 | 0.3295 | 1,121.7953 | 0.221668 | -314.272917 | -314.26264 | -314.261696 | -314.30716 | 38.317 | CCC1(C)C(C)C1C | CCC1(C)C(C)C1C | true | CCC1(C)C(C)C1C | C1CC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
100,548 | 3.70459 | 0.86262 | 0.77424 | 2.4899 | 83.78 | -0.2531 | -0.023 | 0.23 | 1,567.5597 | 0.19294 | -404.350765 | -404.3404 | -404.339455 | -404.386982 | 37.088 | CCC(C)C(=O)C1CN1 | CCC(C)C(=O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
100,034 | 2.54517 | 1.21252 | 1.0184 | 1.8447 | 74.45 | -0.2581 | 0.0703 | 0.3285 | 1,266.0329 | 0.179844 | -461.34413 | -461.334001 | -461.333057 | -461.37867 | 38.253 | CC1OC1C(C)(O)CO | CC1OC1C(C)(O)CO | true | CCC(C)(C)C1CC1C | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
617 | 6.69746 | 2.14548 | 1.86009 | 0.117 | 64.01 | -0.263 | 0.094 | 0.357 | 743.8195 | 0.165775 | -235.694798 | -235.687424 | -235.686479 | -235.72575 | 26.871 | CCC1CC1C | CCC1CC1C | true | CCC1CC1C | C1CC1 | 84.162 | 27.562 | 2.0524 | 0 | 0 |
124,826 | 4.47729 | 0.96969 | 0.82885 | 4.2183 | 73.95 | -0.2445 | -0.001 | 0.2435 | 1,370.7423 | 0.149473 | -435.301595 | -435.293173 | -435.292229 | -435.335228 | 31.309 | CC(O)CC1=NNC=N1 | CC(O)Cc1nc[nH]n1 | false | CC(C)CC1CCCC1 | c1nc[nH]n1 | 127.147 | 31.7675 | -0.272 | 3 | 2 |
56,575 | 2.0519 | 1.38264 | 0.87944 | 3.857 | 85.97 | -0.2836 | 0.0395 | 0.3231 | 1,368.4351 | 0.193077 | -367.2248 | -367.214636 | -367.213692 | -367.260132 | 37.513 | CC(C#N)C(C)C1CC1 | CC(C#N)C(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
31,487 | 3.20479 | 1.04641 | 0.82321 | 1.5464 | 82.06 | -0.175 | 0.0359 | 0.2109 | 1,402.9371 | 0.159465 | -419.239563 | -419.229548 | -419.228604 | -419.275188 | 35.883 | CC1=C(N)C=C(CO)N1 | Cc1[nH]c(CO)cc1N | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 126.159 | 35.8649 | 0.39762 | 2 | 3 |
79,388 | 3.31354 | 1.39522 | 1.11444 | 2.6979 | 70.25 | -0.273 | 0.006 | 0.279 | 1,050.3347 | 0.113458 | -416.714069 | -416.706975 | -416.706031 | -416.745651 | 27.622 | OC1C2N3CC2(C#N)C13 | N#CC12CN3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 122.127 | 28.3348 | -1.06272 | 3 | 1 |
31,639 | 3.42053 | 1.01628 | 0.8344 | 1.142 | 83.9 | -0.1763 | 0.0616 | 0.2379 | 1,435.3739 | 0.170153 | -403.187819 | -403.177786 | -403.176842 | -403.223379 | 36.025 | CCC1=CN(C)C(O)=C1 | CCc1cc(O)n(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 125.171 | 36.4558 | 1.2931 | 2 | 1 |
104,413 | 1.99787 | 1.52137 | 1.25643 | 2.3694 | 80.89 | -0.2477 | 0.0765 | 0.3242 | 1,185.7331 | 0.205282 | -425.436304 | -425.426375 | -425.425431 | -425.471507 | 37.625 | COC1(C)CCCC1O | COC1(C)CCCC1O | true | CCC1(C)CCCC1C | C1CCCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
28,624 | 5.42232 | 1.04346 | 0.87551 | 6.9364 | 78.4 | -0.2406 | -0.0625 | 0.1782 | 1,230.6526 | 0.102373 | -432.925462 | -432.91789 | -432.916946 | -432.957625 | 28.161 | NC1=CN=C(C=O)N=C1 | Nc1cnc(C=O)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 123.115 | 31.8319 | -0.1287 | 4 | 1 |
29,743 | 3.39344 | 1.25174 | 0.92505 | 6.8194 | 82.23 | -0.2308 | -0.0537 | 0.1771 | 1,228.4109 | 0.135854 | -418.060106 | -418.051193 | -418.050248 | -418.094098 | 31.361 | CN1C(C)=CN=C1C=O | Cc1cnc(C=O)n1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 124.143 | 33.3325 | 0.54102 | 3 | 0 |
49,515 | 3.94196 | 1.3088 | 1.26803 | 2.5279 | 75.07 | -0.236 | -0.0272 | 0.2088 | 1,039.4464 | 0.148978 | -401.877434 | -401.870374 | -401.86943 | -401.909208 | 28.257 | O=CC1C2CN1C1CC21 | O=CC1C2CN1C1CC21 | true | CCC1C2CC1C1CC21 | C1C2C3CN(C3)C12 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
30,905 | 2.31525 | 1.31958 | 0.8768 | 3.3507 | 69.5 | -0.1758 | 0.0485 | 0.2243 | 1,261.5996 | 0.123377 | -475.042058 | -475.032602 | -475.031658 | -475.076545 | 34.167 | OCC1=C(O)C=C(O)N1 | OCc1[nH]c(O)cc1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 129.115 | 30.0451 | -0.0818 | 3 | 4 |
72,816 | 2.65016 | 1.68837 | 1.29109 | 4.4153 | 74.91 | -0.2336 | 0.0517 | 0.2853 | 1,034.2216 | 0.161325 | -419.24344 | -419.235277 | -419.234333 | -419.276412 | 31.217 | CC12CCN1C(=O)NC2 | CC12CCN1C(=O)NC2 | true | CC1CCC2(C)CCC12 | O=C1NCC2CCN12 | 126.159 | 33.1267 | 0.174 | 1 | 1 |
56,968 | 4.07526 | 0.90564 | 0.83137 | 3.9182 | 72.73 | -0.2516 | -0.0323 | 0.2193 | 1,356.649 | 0.121822 | -437.819564 | -437.8104 | -437.809456 | -437.854172 | 33.054 | OC(C#C)C1NC1C=O | C#CC(O)C1NC1C=O | false | CCC(C)C1CC1CC | C1CN1 | 125.127 | 31.6155 | -1.4802 | 3 | 2 |
128,327 | 3.48075 | 1.02797 | 0.80771 | 2.515 | 76.17 | -0.1839 | 0.0525 | 0.2364 | 1,408.6164 | 0.148403 | -435.26931 | -435.259929 | -435.258985 | -435.303905 | 33.411 | CNC1=NNC(OC)=C1 | CNc1cc(OC)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 127.147 | 34.6864 | 0.46 | 3 | 2 |
10,794 | 4.67508 | 1.55107 | 1.22225 | 1.1314 | 61.56 | -0.2492 | -0.0319 | 0.2173 | 931.8585 | 0.120163 | -399.863324 | -399.856147 | -399.855203 | -399.895338 | 26.41 | O=C1CCC(=O)NC1 | O=C1CCC(=O)NC1 | true | CC1CCC(C)CC1 | O=C1CCC(=O)NC1 | 113.116 | 27.2507 | -0.5345 | 2 | 1 |
20,433 | 4.7126 | 2.10771 | 1.50709 | 2.9722 | 70.43 | -0.2287 | 0.0323 | 0.2611 | 818.9618 | 0.135427 | -342.821092 | -342.815027 | -342.814083 | -342.851268 | 23.614 | C1CN2N=CC=C2C1 | c1cc2n(n1)CCC2 | false | C1CC2CCCC2C1 | c1cc2n(n1)CCC2 | 108.144 | 30.548 | 0.8293 | 2 | 0 |
84,731 | 2.48232 | 1.58941 | 1.06353 | 2.2578 | 84.36 | -0.236 | -0.0307 | 0.2052 | 1,148.7811 | 0.159423 | -385.928577 | -385.920184 | -385.91924 | -385.961673 | 32.342 | CC1C=CC=CCC1=O | CC1C=CC=CCC1=O | true | CC1CCCCCC1C | O=C1CC=CC=CC1 | 122.167 | 37.068 | 1.7077 | 1 | 0 |
66,994 | 2.55233 | 2.12987 | 1.42908 | 2.7087 | 73.17 | -0.2456 | 0.0099 | 0.2555 | 927.7776 | 0.137537 | -417.979604 | -417.972468 | -417.971523 | -418.010871 | 28.519 | CC12C3C(CN13)OC2=N | CC12C(=N)OC3CN1C32 | false | CC1CC2CC3C2C13C | N=C1OC2CN3C1C23 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
17,064 | 3.91481 | 1.54944 | 1.3201 | 2.8414 | 65.66 | -0.2366 | 0.0677 | 0.3043 | 967.6731 | 0.141888 | -400.90112 | -400.893439 | -400.892495 | -400.933243 | 28.612 | COC1C2NC1C2O | COC1C2NC1C2O | true | CCC1C2CC1C2C | C1C2CC1N2 | 115.132 | 27.5155 | -1.2837 | 3 | 2 |
99,034 | 4.64796 | 0.7393 | 0.64802 | 1.1795 | 86.41 | -0.2384 | -0.0063 | 0.2321 | 1,780.9535 | 0.179733 | -420.457667 | -420.44633 | -420.445385 | -420.496429 | 38.405 | CCC(=O)NC(C)=NC | CCC(=O)NC(C)=NC | true | CCC(C)CC(C)CC | 128.175 | 37.4667 | 0.5608 | 2 | 1 | |
35,299 | 5.57361 | 0.95485 | 0.89749 | 0.2729 | 87.47 | -0.237 | 0.0251 | 0.2621 | 1,290.4742 | 0.134024 | -347.459515 | -347.45099 | -347.450045 | -347.492456 | 33.12 | C#CC1CC2(CC12)C#C | C#CC1CC2(C#C)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 116.163 | 36.313 | 1.279 | 0 | 0 |
130,593 | 3.43325 | 1.85016 | 1.20226 | 4.6753 | 73.83 | -0.2464 | -0.0981 | 0.1482 | 928.0567 | 0.092503 | -415.65509 | -415.648939 | -415.647995 | -415.685709 | 23.879 | O=C1C=CC2=CC=NN12 | O=C1C=Cc2ccnn21 | false | CC1CCC2CCCC12 | O=C1C=Cc2ccnn21 | 120.111 | 31.8875 | 0.5501 | 3 | 0 |
128,525 | 2.02024 | 1.84881 | 1.02221 | 3.2022 | 68.91 | -0.2037 | 0.0286 | 0.2323 | 1,131.1676 | 0.124286 | -471.180807 | -471.171742 | -471.170798 | -471.21455 | 33.021 | COC1=C(N)ON=C1N | COc1c(N)noc1N | false | CCC1C(C)CCC1C | c1cnoc1 | 129.119 | 31.8798 | -0.1524 | 5 | 2 |
95,375 | 2.67243 | 1.49484 | 1.12019 | 1.5364 | 83.73 | -0.2411 | 0.0707 | 0.3117 | 1,176.5677 | 0.209209 | -388.317218 | -388.308979 | -388.308035 | -388.350887 | 32.751 | CC1OCC2CCCC12 | CC1OCC2CCCC21 | false | CC1CCC2CCCC12 | C1CC2COCC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
65,369 | 3.36215 | 0.94662 | 0.92221 | 2.1894 | 80.53 | -0.2332 | 0.0291 | 0.2623 | 1,347.9067 | 0.145697 | -401.86077 | -401.851592 | -401.850648 | -401.894882 | 34.597 | OC1(CC1C1CN1)C#C | C#CC1(O)CC1C1CN1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CN1 | 123.155 | 33.6805 | -0.6576 | 2 | 2 |
127,905 | 6.92108 | 0.90875 | 0.80736 | 3.5003 | 76.95 | -0.2218 | -0.0488 | 0.1731 | 1,352.2314 | 0.099266 | -432.816515 | -432.807787 | -432.806842 | -432.850898 | 30.6 | CN=C1NC(=NO1)C#C | C#Cc1noc(=NC)[nH]1 | false | CCC1CCC(CC)C1 | N=c1[nH]cno1 | 123.115 | 30.2757 | -0.4855 | 3 | 1 |
58,286 | 2.2282 | 1.06504 | 0.93807 | 2.4716 | 79.54 | -0.2466 | 0.0288 | 0.2754 | 1,418.5798 | 0.19125 | -441.530186 | -441.5188 | -441.517855 | -441.567673 | 40.339 | CC(O)C(C)NC(C)=O | CC(=O)NC(C)C(C)O | false | CC(C)CC(C)C(C)C | 131.175 | 34.9595 | -0.1082 | 2 | 2 | |
28,918 | 2.38631 | 1.86273 | 1.05191 | 1.6074 | 70.76 | -0.2326 | -0.0036 | 0.229 | 1,055.7929 | 0.115347 | -454.019337 | -454.011642 | -454.010698 | -454.051566 | 29.414 | NC1=C(O)C=CN=C1O | Nc1c(O)ccnc1O | false | CC1CCCC(C)C1C | c1ccncc1 | 126.115 | 31.979 | 0.075 | 4 | 3 |
130,838 | 4.72752 | 1.15221 | 0.92642 | 1.7467 | 55.59 | -0.3076 | -0.1475 | 0.1601 | 1,103.0292 | 0.052048 | -500.862536 | -500.855186 | -500.854242 | -500.895912 | 24.066 | O=CC(=O)N1N=NN=N1 | O=CC(=O)n1nnnn1 | false | CCC(C)C1CCCC1 | n1nn[nH]n1 | 127.063 | 22.3025 | -2.0928 | 7 | 0 |
84,330 | 3.02726 | 1.4313 | 0.99738 | 3.2855 | 69.41 | -0.2556 | -0.0619 | 0.1937 | 1,112.4165 | 0.114597 | -454.016617 | -454.008826 | -454.007882 | -454.049254 | 29.202 | NC1C=CC(=O)NC1=O | NC1C=CC(=O)NC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CCC(=O)N1 | 126.115 | 30.2651 | -1.4737 | 3 | 2 |
82,121 | 3.34099 | 1.18073 | 1.00172 | 4.3236 | 79.49 | -0.217 | 0.0335 | 0.2506 | 1,209.0514 | 0.159369 | -382.033745 | -382.025122 | -382.024178 | -382.067117 | 32.456 | CN1C2CC2C1CC#N | CN1C(CC#N)C2CC21 | false | CCCC1C(C)C2CC12 | C1NC2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
29,652 | 2.479 | 1.62492 | 0.99307 | 4.2635 | 68.49 | -0.1738 | 0.0573 | 0.2311 | 1,132.8127 | 0.124645 | -471.252126 | -471.24276 | -471.241816 | -471.286275 | 33.434 | CN1C(=O)NC(N)=C1O | Cn1c(O)c(N)[nH]c1=O | false | CC1CC(C)C(C)C1C | O=c1[nH]cc[nH]1 | 129.119 | 32.1109 | -0.9988 | 4 | 3 |
94,297 | 3.10856 | 1.12715 | 0.99334 | 3.0519 | 83.04 | -0.2383 | -0.0161 | 0.2221 | 1,277.9891 | 0.181154 | -387.094981 | -387.086083 | -387.085139 | -387.128889 | 34.312 | CC1CCC11CC(=O)C1 | CC1CCC12CC(=O)C2 | false | CC1CC2(CCC2C)C1 | O=C1CC2(CCC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
12,738 | 2.61453 | 2.20751 | 1.7958 | 2.2645 | 67.2 | -0.2375 | 0.0634 | 0.3009 | 850.0975 | 0.152898 | -384.910073 | -384.902304 | -384.90136 | -384.941878 | 29.962 | CC1OC2CCC12O | CC1OC2CCC12O | true | CC1CC2CCC12C | C1CC2OCC12 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
103,550 | 2.68119 | 1.22041 | 1.03134 | 2.0987 | 73.43 | -0.247 | 0.0148 | 0.2617 | 1,215.4678 | 0.157784 | -456.329922 | -456.320115 | -456.31917 | -456.364429 | 36.292 | CC1(CO)NC(=N)C1O | CC1(CO)NC(=N)C1O | true | CCC1(C)CC(C)C1C | N=C1CCN1 | 130.147 | 32.36 | -1.32123 | 3 | 4 |
10,961 | 5.38294 | 1.29004 | 1.17481 | 2.2809 | 72.85 | -0.222 | 0.078 | 0.2999 | 1,087.9732 | 0.164672 | -365.00844 | -365.000129 | -364.999185 | -365.041011 | 30.972 | COC1CC2(C)NC12 | COC1CC2(C)NC12 | true | CCC1CC2(C)CC12 | C1CC2NC12 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
48,574 | 5.90605 | 0.94949 | 0.93994 | 2.0878 | 68.87 | -0.2797 | -0.0635 | 0.2162 | 1,202.8497 | 0.098903 | -436.626149 | -436.61818 | -436.617236 | -436.659816 | 28.519 | O=CC12CC(C1)(O2)C#N | N#CC12CC(C=O)(C1)O2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1O2 | 123.111 | 27.458 | 0.01048 | 3 | 0 |
7,925 | 3.60231 | 1.82188 | 1.26273 | 2.5932 | 62.61 | -0.2764 | -0.0138 | 0.2626 | 924.6248 | 0.119388 | -399.865422 | -399.858131 | -399.857187 | -399.897362 | 26.796 | CC1CC(=O)OC1=N | CC1CC(=O)OC1=N | true | CC1CC(C)C(C)C1 | N=C1CCC(=O)O1 | 113.116 | 27.5997 | 0.54667 | 3 | 1 |
72,591 | 2.19159 | 1.66543 | 1.48798 | 2.2147 | 77.11 | -0.2325 | 0.0227 | 0.2552 | 1,034.9291 | 0.158727 | -419.19448 | -419.185696 | -419.184752 | -419.227432 | 33.498 | CC12CNC1(C)C(=N)O2 | CC12CNC1(C)C(=N)O2 | true | CC1CC2(C)CCC12C | N=C1OC2CNC12 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
113,398 | 4.06385 | 0.99577 | 0.91718 | 2.0318 | 83.82 | -0.2298 | 0.0848 | 0.3146 | 1,365.2405 | 0.181656 | -386.999712 | -386.991138 | -386.990194 | -387.033079 | 33.271 | CCC1CC11C2CC1O2 | CCC1CC12C1CC2O1 | false | CCC1CC12C1CC2C1 | C1C2OC1C21CC1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
125,563 | 3.53664 | 1.76637 | 1.18672 | 2.2209 | 65.5 | -0.2465 | -0.0527 | 0.1937 | 946.4918 | 0.091376 | -445.067675 | -445.060839 | -445.059895 | -445.099 | 25.224 | CC1=NN=C2NN=NN12 | Cc1nnc2[nH]nnn12 | false | CC1CCC2CCCC12 | c1nnc2[nH]nnn12 | 124.107 | 27.6647 | -0.84418 | 5 | 1 |
132,837 | 3.05553 | 1.55256 | 1.02947 | 1.7909 | 72.8 | -0.2626 | -0.064 | 0.1987 | 1,037.2989 | 0.078004 | -439.657878 | -439.650896 | -439.649952 | -439.68951 | 25.987 | FC1=NC=NC=C1C#C | C#Cc1cncnc1F | false | CCC1CCCCC1C | c1cncnc1 | 122.102 | 29.925 | 0.597 | 2 | 0 |
34,122 | 3.48854 | 1.53706 | 1.4115 | 4.9155 | 73.08 | -0.2676 | 0.0102 | 0.2778 | 943.9805 | 0.126293 | -400.716489 | -400.710017 | -400.709072 | -400.74724 | 26.519 | N#CC12CC3C(CC13)O2 | N#CC12CC3C(CC31)O2 | false | CCC12CC3CC1C3C2 | C1C2OC3CC2C13 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
21,719 | 3.75713 | 1.9373 | 1.31652 | 4.3705 | 59.62 | -0.2172 | 0.0183 | 0.2355 | 871.7362 | 0.110231 | -412.033866 | -412.026991 | -412.026047 | -412.06496 | 25.766 | [NH3+]CC1=C([O-])NN=N1 | [NH3+]Cc1nn[nH]c1[O-] | false | CCC1CCCC1C | c1c[nH]nn1 | 114.108 | 22.4208 | -2.3798 | 3 | 2 |
84,505 | 2.9951 | 1.77916 | 1.43278 | 1.7411 | 80.57 | -0.2264 | -0.0034 | 0.223 | 970.9054 | 0.160242 | -385.807655 | -385.800471 | -385.799527 | -385.838747 | 29.865 | CC1C=CC23CC(O2)C13 | CC1C=CC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | C1=CC23CC(O2)C3C1 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
132,748 | 2.35257 | 1.82484 | 1.03425 | 1.4442 | 71.4 | -0.2474 | -0.011 | 0.2364 | 1,077.5671 | 0.11254 | -461.979182 | -461.971266 | -461.970321 | -462.01209 | 29.435 | CC1=C(F)C(O)=CC=N1 | Cc1nccc(O)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
132,703 | 3.23322 | 1.39319 | 0.97365 | 1.6367 | 55.94 | -0.2645 | -0.0488 | 0.2157 | 1,035.4657 | 0.066062 | -537.995041 | -537.98847 | -537.987526 | -538.026296 | 24.66 | OC1=NC(F)=NC=C1F | Oc1nc(F)ncc1F | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 132.069 | 23.6128 | 0.4604 | 3 | 1 |
17,081 | 6.96862 | 1.06552 | 1.01011 | 2.0896 | 74.64 | -0.2281 | 0.0297 | 0.2578 | 1,193.6168 | 0.142649 | -363.842231 | -363.834688 | -363.833744 | -363.87478 | 27.655 | C1CC1N=C1CCO1 | C1CC(=NC2CC2)O1 | false | C1CC(CC2CC2)C1 | C1CC(=NC2CC2)O1 | 111.144 | 31.026 | 0.9676 | 2 | 0 |
51,875 | 4.50032 | 0.8781 | 0.7761 | 1.6148 | 71.15 | -0.2564 | 0.0178 | 0.2741 | 1,436.1759 | 0.148569 | -476.211506 | -476.203068 | -476.202124 | -476.24654 | 30.407 | N=COC1COCOC1 | N=COC1COCOC1 | true | CCCC1CCCCC1 | C1COCOC1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
54,790 | 3.46099 | 1.22751 | 1.11712 | 3.3161 | 78.94 | -0.2403 | 0.0284 | 0.2687 | 1,163.5546 | 0.173574 | -403.175942 | -403.167794 | -403.16685 | -403.209293 | 31.832 | NC(=O)C1C2CC1CC2 | NC(=O)C1C2CCC1C2 | false | CC(C)C1C2CCC1C2 | C1CC2CC1C2 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
104,338 | 3.08597 | 1.23565 | 1.11519 | 2.844 | 74.65 | -0.2447 | 0.0281 | 0.2727 | 1,161.6693 | 0.17141 | -440.293613 | -440.284521 | -440.283577 | -440.327109 | 34.063 | CC1(CO)COC=NC1 | CC1(CO)CN=COC1 | false | CCC1(C)CCCCC1 | C1=NCCCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
50,764 | 3.19 | 1.15469 | 0.90867 | 2.642 | 71.96 | -0.2559 | -0.0302 | 0.2257 | 1,268.1272 | 0.159336 | -460.166786 | -460.158202 | -460.157258 | -460.200652 | 31.444 | O=CC1CCCOCO1 | O=CC1CCCOCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
113,463 | 4.51768 | 0.93522 | 0.92124 | 2.5334 | 79.68 | -0.2342 | 0.0781 | 0.3124 | 1,374.6041 | 0.170105 | -403.082649 | -403.074028 | -403.073084 | -403.116252 | 32.724 | CCC1OC11CN2CC12 | CCC1OC12CN1CC12 | false | CCC1CC12CC1CC12 | C1C2N1CC21CO1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
40,442 | 3.53813 | 1.2306 | 1.1179 | 1.5223 | 74.98 | -0.2382 | 0.0719 | 0.3101 | 1,145.9764 | 0.16196 | -419.152934 | -419.145205 | -419.144261 | -419.185645 | 29.855 | C1NC1C12COCC1N2 | C1NC1C12COCC1N2 | true | C1CC2CC2(C2CC2)C1 | C1NC1C12COCC1N2 | 126.159 | 32.2644 | -1.301 | 3 | 2 |
122,031 | 3.81168 | 0.68545 | 0.5901 | 3.1351 | 86.32 | -0.2251 | -0.0643 | 0.1608 | 1,911.2081 | 0.179347 | -420.415224 | -420.404012 | -420.403068 | -420.452871 | 38.357 | CCCNC(C=O)=NC | CCCNC(C=O)=NC | true | CCCCC(CC)CC | 128.175 | 37.7167 | 0.2132 | 2 | 1 | |
99,051 | 3.96607 | 0.72838 | 0.67025 | 2.257 | 85.68 | -0.245 | -0.0145 | 0.2305 | 1,746.2907 | 0.178269 | -387.089235 | -387.078201 | -387.077257 | -387.126369 | 39.135 | CCC(=O)CC(C)C#C | C#CC(C)CC(=O)CC | false | CCC(C)CC(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
121,882 | 3.67711 | 0.67073 | 0.58899 | 15.9516 | 84.19 | -0.1634 | -0.0127 | 0.1507 | 1,907.3486 | 0.192789 | -441.456385 | -441.445373 | -441.444428 | -441.494187 | 38.301 | CC[NH2+]CC(C)C([O-])=O | CC[NH2+]CC(C)C(=O)[O-] | false | CCCCC(C)C(C)C | 131.175 | 31.5044 | -2.0443 | 2 | 1 | |
50,944 | 2.80281 | 1.06361 | 0.80805 | 4.2057 | 63.9 | -0.2752 | -0.054 | 0.2212 | 1,336.4597 | 0.109048 | -494.890183 | -494.881202 | -494.880258 | -494.925177 | 30.331 | O=COC(C=O)C1CO1 | O=COC(C=O)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 130.099 | 26.741 | -0.8743 | 4 | 0 |
131,166 | 3.32888 | 1.31528 | 0.94278 | 5.2634 | 69.29 | -0.2036 | -0.0092 | 0.1943 | 1,146.1747 | 0.103178 | -466.184789 | -466.176975 | -466.176031 | -466.217318 | 28.85 | OC1=C(NC=N)NN=N1 | N=CNc1[nH]nnc1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.107 | 30.4539 | -0.47073 | 4 | 4 |
122,983 | 4.37796 | 0.59983 | 0.57452 | 2.3266 | 83.4 | -0.2447 | 0.0782 | 0.3229 | 2,007.8724 | 0.203016 | -425.400801 | -425.38992 | -425.388975 | -425.437809 | 39.101 | CC1(CC1)OCCCO | CC1(OCCCO)CC1 | false | CCCCCC1(C)CC1 | C1CC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
124,268 | 2.84216 | 1.51681 | 0.99512 | 4.9289 | 65.63 | -0.2654 | -0.07 | 0.1954 | 1,101.7371 | 0.100369 | -473.846679 | -473.838853 | -473.837909 | -473.879604 | 28.308 | CC(=O)C1=CON=C1O | CC(=O)c1conc1O | false | CC(C)C1CCCC1C | c1cnoc1 | 127.099 | 28.1723 | 0.5828 | 4 | 1 |
2,968 | 4.18717 | 2.57822 | 1.66693 | 2.2315 | 53.02 | -0.2532 | -0.0823 | 0.1709 | 701.1049 | 0.088937 | -360.50716 | -360.50036 | -360.499416 | -360.538352 | 22.945 | O=CC(=O)N1CC1 | O=CC(=O)N1CC1 | true | CCC(C)C1CC1 | C1CN1 | 99.089 | 22.644 | -0.9725 | 2 | 0 |
60,661 | 3.23052 | 0.88727 | 0.7752 | 6.2978 | 81.41 | -0.2571 | -0.0357 | 0.2214 | 1,456.9842 | 0.121802 | -396.906743 | -396.896888 | -396.895944 | -396.941753 | 35.441 | CC(N=C(N)C#C)C#N | C#CC(N)=NC(C)C#N | false | CCC(C)CC(C)CC | 121.143 | 35.5304 | -0.11112 | 2 | 1 | |
37,841 | 3.08555 | 2.29288 | 1.69351 | 1.8816 | 81.43 | -0.205 | -0.0387 | 0.1663 | 836.1845 | 0.150273 | -364.651251 | -364.645335 | -364.644391 | -364.680936 | 26.394 | C1N2C3CC4=CCC13C24 | C1=C2CC3N4CC3(C1)C24 | false | C1CC23CC4C2CC1C43 | C1=C2CC3N4CC3(C1)C24 | 119.167 | 34.032 | 0.773 | 1 | 0 |
6,400 | 4.58102 | 1.01877 | 0.88437 | 3.6513 | 68.5 | -0.2351 | 0.0364 | 0.2715 | 1,313.677 | 0.16422 | -402.243161 | -402.233627 | -402.232683 | -402.277857 | 34.466 | CCC(O)CC(N)=O | CCC(O)CC(N)=O | true | CCC(C)CC(C)C | 117.148 | 30.1092 | -0.3673 | 2 | 2 | |
3,788 | 7.96841 | 2.14392 | 1.71102 | 3.4272 | 52.47 | -0.2335 | 0.0076 | 0.2411 | 691.0178 | 0.091696 | -356.696744 | -356.690383 | -356.689439 | -356.727281 | 21.796 | CNC1=NC=NO1 | CNc1ncno1 | false | CCC1CCCC1 | c1ncon1 | 99.093 | 23.8447 | 0.1113 | 4 | 1 |
38,668 | 3.02103 | 1.81503 | 1.32453 | 2.1403 | 76.48 | -0.2414 | 0.0286 | 0.27 | 968.0019 | 0.150678 | -401.931084 | -401.924203 | -401.923258 | -401.962231 | 27.802 | C1C2CC3N=COCC123 | C1=NC2CC3CC32CO1 | false | C1CCC23CC2CC3C1 | C1=NC2CC3CC32CO1 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
131,343 | 3.15266 | 1.46895 | 1.00205 | 4.7016 | 70.48 | -0.2058 | -0.0247 | 0.1811 | 1,086.2886 | 0.102934 | -466.189334 | -466.181482 | -466.180538 | -466.222217 | 29.64 | OC1=NNC(=N)C(=N)N1 | N=c1[nH]nc(O)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]cn[nH]c1=N | 127.107 | 26.3126 | -1.59766 | 4 | 5 |
128,730 | 2.75598 | 1.64063 | 1.03513 | 1.7044 | 69.01 | -0.2555 | -0.0507 | 0.2048 | 1,077.1228 | 0.101466 | -469.975748 | -469.968065 | -469.967121 | -470.008366 | 27.773 | COC1=NOC=NC1=N | COc1nocnc1=N | false | CCC1CCCCC1C | N=c1cnocn1 | 127.103 | 26.7047 | -0.44233 | 5 | 1 |
13,090 | 4.31889 | 1.16292 | 1.00442 | 3.1302 | 72.86 | -0.22 | -0.0213 | 0.1988 | 1,188.0966 | 0.163909 | -365.045464 | -365.036793 | -365.035848 | -365.079341 | 31.003 | CC1CCN1CC=O | CC1CCN1CC=O | true | CCCC1CCC1C | C1CNC1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
33,515 | 2.73037 | 1.24581 | 0.94961 | 2.8531 | 77.43 | -0.2437 | 0.0158 | 0.2595 | 1,252.0029 | 0.147856 | -398.075472 | -398.066767 | -398.065823 | -398.109517 | 31.869 | N#CC1(CN2CC2)CN1 | N#CC1(CN2CC2)CN1 | true | CCC1(CC2CC2)CC1 | C1NC1CN1CC1 | 123.159 | 32.7867 | -0.83242 | 3 | 1 |
120,365 | 3.09794 | 1.22213 | 0.91655 | 4.4933 | 75.25 | -0.2324 | -0.011 | 0.2215 | 1,251.8019 | 0.148306 | -435.270098 | -435.261152 | -435.260208 | -435.304795 | 32.068 | COCC1N=CNC1=N | COCC1N=CNC1=N | true | CCCC1CCCC1C | N=C1CN=CN1 | 127.147 | 35.0184 | -0.38983 | 3 | 2 |
102,672 | 2.65928 | 0.92753 | 0.75658 | 3.1399 | 86.39 | -0.2387 | 0.0267 | 0.2653 | 1,580.9775 | 0.204493 | -384.478185 | -384.467058 | -384.466113 | -384.515264 | 39.581 | CCC(CC)NCC#N | CCC(CC)NCC#N | true | CCCCC(CC)CC | 126.203 | 37.9857 | 1.28818 | 2 | 1 | |
106,504 | 3.0852 | 1.33618 | 1.16733 | 0.1724 | 90.19 | -0.2291 | 0.0237 | 0.2528 | 1,189.6975 | 0.207767 | -351.162672 | -351.154405 | -351.153461 | -351.195005 | 33.927 | CCC12CC(C1)CC=C2 | CCC12C=CCC(C1)C2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
19,144 | 3.87041 | 1.63812 | 1.33477 | 2.9424 | 61.8 | -0.2616 | -0.0419 | 0.2196 | 912.9 | 0.118036 | -399.752589 | -399.745053 | -399.744109 | -399.784912 | 26.939 | O=CC1(CN1)C1CO1 | O=CC1(C2CO2)CN1 | false | CCC1(C2CC2)CC1 | C1NC1C1CO1 | 113.116 | 26.5377 | -1.0739 | 3 | 1 |
47,096 | 2.50457 | 1.87076 | 1.30728 | 2.599 | 66.83 | -0.2362 | -0.0361 | 0.2001 | 975.1569 | 0.137215 | -458.98767 | -458.980098 | -458.979154 | -459.021401 | 27.846 | O=C1CCC2OCOC12 | O=C1CCC2OCOC12 | true | CC1CCC2CCCC12 | O=C1CCC2OCOC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
88,001 | 2.83065 | 1.28173 | 1.12361 | 1.7681 | 83.16 | -0.2199 | 0.0764 | 0.2963 | 1,209.0394 | 0.181174 | -387.041609 | -387.032702 | -387.031757 | -387.075124 | 34.381 | CC1CC11COC11CC1 | CC1CC12COC21CC1 | false | CC1CC12CCC21CC1 | C1CC12COC21CC1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
906 | 5.9881 | 2.83597 | 1.92452 | 3.2038 | 55.61 | -0.2413 | -0.0317 | 0.2096 | 604.8294 | 0.081241 | -339.459869 | -339.454631 | -339.453687 | -339.488948 | 19.406 | N=C1C=COC=N1 | N=c1ccocn1 | false | CC1CCCCC1 | N=c1ccocn1 | 96.089 | 22.3577 | 0.15407 | 3 | 1 |
23,434 | 2.7195 | 1.23126 | 1.02616 | 1.292 | 76.75 | -0.2258 | 0.0156 | 0.2414 | 1,215.4323 | 0.146098 | -438.996978 | -438.988148 | -438.987204 | -439.030829 | 32.71 | COC1C2CC(=NO)C12 | COC1C2CC(=NO)C21 | false | CCC1CC2C(CC)C12 | N=C1CC2CC12 | 127.143 | 31.6155 | 0.4813 | 3 | 1 |
108,554 | 3.27452 | 1.42091 | 1.24324 | 0.6057 | 77.35 | -0.2303 | 0.0823 | 0.3126 | 1,089.7174 | 0.172339 | -403.10531 | -403.097519 | -403.096574 | -403.137575 | 30.831 | CCC12COC3CN1C23 | CCC12COC3CN1C32 | false | CCC12CCC3CC1C32 | C1OC2CN3C1C23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
89,078 | 5.52595 | 0.60338 | 0.58209 | 4.7457 | 84.62 | -0.2407 | 0.0256 | 0.2663 | 1,917.7098 | 0.182406 | -383.257161 | -383.247091 | -383.246147 | -383.293544 | 35.982 | CC1CC1CNCC#N | CC1CC1CNCC#N | true | CCCCCC1CC1C | C1CC1 | 124.187 | 35.7537 | 0.75558 | 2 | 1 |
111,389 | 2.10959 | 1.56268 | 1.06814 | 1.653 | 79.04 | -0.2341 | -0.0261 | 0.208 | 1,192.3556 | 0.169669 | -403.110301 | -403.101172 | -403.100227 | -403.145185 | 33.292 | CCC1C(C=O)C2CN12 | CCC1C(C=O)C2CN12 | true | CCC1C(CC)C2CC12 | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
104,492 | 2.74208 | 1.45687 | 1.13716 | 2.065 | 73.89 | -0.2284 | -0.0273 | 0.2011 | 1,100.31 | 0.146603 | -439.030497 | -439.021864 | -439.02092 | -439.063835 | 31.906 | CNC1(C=O)C2COC12 | CNC1(C=O)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 127.143 | 31.0847 | -0.8279 | 3 | 1 |
114,750 | 2.26535 | 1.57936 | 1.18321 | 1.7416 | 81.63 | -0.2182 | 0.0758 | 0.294 | 1,162.1778 | 0.194896 | -404.322771 | -404.313817 | -404.312872 | -404.356136 | 34.344 | COC1CN2CC2C1C | COC1CN2CC2C1C | true | CCC1CC2CC2C1C | C1CC2CN2C1 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
106,611 | 2.66723 | 1.60087 | 1.30205 | 2.5376 | 67.93 | -0.2324 | -0.0259 | 0.2065 | 1,010.8539 | 0.136028 | -458.942428 | -458.934557 | -458.933613 | -458.974896 | 30.096 | OCC12CC(CO1)C2=O | O=C1C2COC1(CO)C2 | false | CCC12CCC(C1)C2C | O=C1C2COC1C2 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
89,639 | 3.63194 | 1.14569 | 1.029 | 1.4216 | 83.5 | -0.2222 | 0.083 | 0.3052 | 1,264.5948 | 0.182002 | -387.042294 | -387.033662 | -387.032718 | -387.075573 | 33.697 | CC1OC2(CC12)C1CC1 | CC1OC2(C3CC3)CC12 | false | CC1CC2(C3CC3)CC12 | C1CC1C12CC1CO2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
42,186 | 3.12773 | 1.30247 | 1.06777 | 2.4886 | 76.04 | -0.2328 | -0.0696 | 0.1631 | 1,123.8331 | 0.123641 | -400.63682 | -400.628823 | -400.627879 | -400.670259 | 29.724 | O=C(C#C)C12CN(C1)C2 | C#CC(=O)C12CN(C1)C2 | false | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 121.139 | 32.713 | -0.4957 | 2 | 0 |
21,444 | 3.34335 | 2.57156 | 1.45355 | 0.5198 | 55.15 | -0.3006 | -0.0777 | 0.2229 | 750.1143 | 0.058452 | -446.672749 | -446.666195 | -446.665251 | -446.704661 | 22.92 | N=C1ON=NOC1=N | N=c1onnoc1=N | false | CC1CCCCC1C | N=c1onnoc1=N | 114.064 | 18.2734 | -1.37846 | 6 | 2 |
36,677 | 2.96393 | 0.91718 | 0.74561 | 1.8375 | 81.72 | -0.2439 | 0.0295 | 0.2734 | 1,498.1795 | 0.131991 | -384.584918 | -384.575372 | -384.574428 | -384.620136 | 34.693 | C#CCOC1CC1C#C | C#CCOC1CC1C#C | true | CCCCC1CC1CC | C1CC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
95,289 | 2.04635 | 1.76708 | 1.35023 | 1.5051 | 84.04 | -0.238 | 0.075 | 0.3131 | 1,112.6339 | 0.20646 | -388.297864 | -388.288933 | -388.287989 | -388.331105 | 35.094 | CC1COC2CCC12C | CC1COC2CCC12C | true | CC1CCC2CCC12C | C1CC2CCC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
99,518 | 1.94666 | 1.2889 | 0.96407 | 0.5262 | 94.54 | -0.2582 | 0.0536 | 0.3118 | 1,410.4249 | 0.225024 | -352.339017 | -352.327436 | -352.326492 | -352.374972 | 43.747 | CCC(C#C)C(C)(C)C | C#CC(CC)C(C)(C)C | false | CCC(CC)C(C)(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 |
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