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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,677 | 2.51971 | 0.93539 | 0.85518 | 1.283 | 75.49 | -0.2392 | 0.0144 | 0.2536 | 1,475.9101 | 0.169306 | -477.402107 | -477.391649 | -477.390705 | -477.438416 | 36.598 | COC=NC(CO)CO | COC=NC(CO)CO | true | CCCCC(CC)CC | 133.147 | 33.4606 | -0.9857 | 4 | 2 | |
64,201 | 2.492 | 1.36202 | 1.29871 | 1.3135 | 85.26 | -0.2487 | 0.0733 | 0.3219 | 1,164.4337 | 0.204911 | -388.276426 | -388.267082 | -388.266137 | -388.309876 | 36.893 | CC1(O)CCC11CCC1 | CC1(O)CCC12CCC2 | false | CC1(C)CCC12CCC2 | C1CC2(C1)CCC2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
28,634 | 5.71256 | 1.00291 | 0.85766 | 2.58 | 91.36 | -0.2365 | -0.04 | 0.1965 | 1,312.5232 | 0.124617 | -363.647086 | -363.638898 | -363.637954 | -363.68032 | 30.426 | CC1=CN=C(C=C1)C#C | C#Cc1ccc(C)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 117.151 | 36.909 | 1.37132 | 1 | 0 |
121,480 | 5.21247 | 0.59112 | 0.5572 | 4.5798 | 84.43 | -0.2265 | 0.0099 | 0.2363 | 2,027.1658 | 0.168379 | -440.262303 | -440.252177 | -440.251233 | -440.298985 | 35.924 | CCOC=NC1CC1O | CCOC=NC1CC1O | true | CCCCCC1CC1C | C1CC1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
88,207 | 3.37888 | 1.23249 | 1.06404 | 1.6669 | 75.38 | -0.2298 | 0.079 | 0.3088 | 1,190.4585 | 0.172041 | -440.246325 | -440.238051 | -440.237107 | -440.278995 | 31.912 | CN1CC11COCOC1 | CN1CC12COCOC2 | false | CC1CC12CCCCC2 | C1OCC2(CN2)CO1 | 129.159 | 32.132 | -0.3251 | 3 | 0 |
2,921 | 5.53463 | 1.71623 | 1.46982 | 0.2141 | 73.74 | -0.2239 | 0.0351 | 0.259 | 906.8307 | 0.172856 | -273.809498 | -273.80199 | -273.801046 | -273.841287 | 27.74 | CCC1=CCCC1 | CCC1=CCCC1 | true | CCC1CCCC1 | C1=CCCC1 | 96.173 | 32.225 | 2.5067 | 0 | 0 |
39,815 | 2.7282 | 1.65636 | 1.59791 | 0.4296 | 78.16 | -0.2104 | 0.0873 | 0.2978 | 974.1494 | 0.173201 | -403.088592 | -403.081231 | -403.080287 | -403.119982 | 30.191 | C1CC11C2CN1CCO2 | C1CN2CC(O1)C21CC1 | false | C1CC2CC(C1)C21CC1 | C1CN2CC(O1)C21CC1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
112,264 | 2.47416 | 1.12742 | 0.84529 | 2.6615 | 84.14 | -0.2578 | 0.0306 | 0.2884 | 1,455.8469 | 0.193421 | -404.36575 | -404.355727 | -404.354783 | -404.401124 | 36.485 | CCC1OC(=N)C1CC | CCC1OC(=N)C1CC | true | CCC1CC(C)C1CC | N=C1CCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
106,370 | 3.17533 | 1.13489 | 1.04019 | 0.0901 | 92.35 | -0.2821 | 0.0851 | 0.3672 | 1,333.5163 | 0.230571 | -352.363056 | -352.353982 | -352.353038 | -352.396401 | 36.426 | CCC12CC(C1)C(C)C2 | CCC12CC(C)C(C1)C2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
13,597 | 4.23447 | 1.18161 | 1.09344 | 3.7087 | 73.32 | -0.2375 | -0.014 | 0.2235 | 1,182.7069 | 0.163875 | -365.062414 | -365.0533 | -365.052356 | -365.096632 | 32.593 | CCC(=O)C1NC1C | CCC(=O)C1NC1C | true | CCC(C)C1CC1C | C1CN1 | 113.16 | 31.6837 | 0.3258 | 2 | 1 |
35,751 | 2.89771 | 1.41945 | 1.26736 | 0.7195 | 86.75 | -0.2549 | 0.0538 | 0.3087 | 1,099.7447 | 0.185161 | -349.922477 | -349.914665 | -349.913721 | -349.954461 | 32.166 | C#CC1CCC2CC1C2 | C#CC1CCC2CC1C2 | true | CCC1CCC2CC1C2 | C1CC2CC(C1)C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
16,870 | 4.01819 | 1.84125 | 1.38696 | 3.211 | 67.77 | -0.2324 | -0.0164 | 0.2161 | 888.0346 | 0.143685 | -363.85933 | -363.852512 | -363.851568 | -363.890424 | 26.688 | O=C1CCC2CN2C1 | O=C1CCC2CN2C1 | true | CC1CCC2CC2C1 | O=C1CCC2CN2C1 | 111.144 | 29.602 | 0.0335 | 2 | 0 |
15,238 | 3.0934 | 1.56748 | 1.37436 | 3.8735 | 66.36 | -0.2274 | 0.0223 | 0.2497 | 966.2468 | 0.129956 | -379.899092 | -379.890511 | -379.889567 | -379.932425 | 30.442 | CNC1C(O)C1C#N | CNC1C(O)C1C#N | true | CCC1C(C)C1CC | C1CC1 | 112.132 | 27.9575 | -0.91132 | 3 | 2 |
91,334 | 2.61998 | 1.59995 | 1.21471 | 0.4339 | 81.92 | -0.2064 | 0.0818 | 0.2882 | 1,127.1679 | 0.194957 | -404.3232 | -404.314753 | -404.313809 | -404.355588 | 34.116 | CC1CN2CC(C)(C2)O1 | CC1CN2CC(C)(C2)O1 | true | CC1CC2CC(C)(C1)C2 | C1CN2CC(C2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
18,941 | 6.50423 | 1.50437 | 1.43999 | 0.7361 | 75.26 | -0.2523 | 0.0486 | 0.3009 | 890.9711 | 0.130744 | -309.355596 | -309.349165 | -309.348221 | -309.385952 | 25.923 | C#CC1C2C3CC2C13 | C#CC1C2C3CC2C13 | true | CCC1C2C3CC2C13 | C1C2C3CC2C13 | 104.152 | 30.9 | 1.1315 | 0 | 0 |
51,060 | 4.3549 | 1.3033 | 1.22374 | 2.5967 | 68.67 | -0.2214 | 0.0113 | 0.2327 | 1,009.3692 | 0.112687 | -416.696503 | -416.689431 | -416.688487 | -416.7288 | 26.829 | O=CNC12C3C4C1N4C23 | O=CNC12C3C4C1N4C32 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 122.127 | 28.6237 | -1.4504 | 2 | 1 |
104,407 | 1.95679 | 1.43856 | 1.1575 | 1.3074 | 87.52 | -0.2559 | 0.07 | 0.3259 | 1,274.1245 | 0.228767 | -389.516232 | -389.505881 | -389.504936 | -389.551125 | 39.656 | CCC1(O)CCCC1C | CCC1(O)CCCC1C | true | CCC1(C)CCCC1C | C1CCCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
33,319 | 4.44445 | 0.82518 | 0.77976 | 1.5786 | 96.22 | -0.2292 | -0.0115 | 0.2177 | 1,482.4099 | 0.135381 | -347.472077 | -347.463771 | -347.462827 | -347.505318 | 31.78 | C#CC#CC1C2CCC12 | C#CC#CC1C2CCC12 | true | CCCCC1C2CCC12 | C1CC2CC12 | 116.163 | 36.313 | 1.279 | 0 | 0 |
72,296 | 2.80242 | 2.37404 | 1.63952 | 4.0628 | 75.28 | -0.2053 | -0.0496 | 0.1557 | 843.9138 | 0.136086 | -380.729174 | -380.722546 | -380.721602 | -380.759551 | 27.889 | CC12CN=C3C1C1C2N31 | CC12CN=C3C1C1C2N31 | true | CC12CCC3C4C(C31)C42 | C1N=C2C3C1C1C3N21 | 120.155 | 33.314 | 0.101 | 2 | 0 |
68,703 | 2.09304 | 1.78259 | 1.18632 | 4.9197 | 73.2 | -0.2833 | -0.0092 | 0.2742 | 1,052.0577 | 0.111851 | -416.799504 | -416.791397 | -416.790452 | -416.832179 | 30.16 | CC12CC1(C#N)C(=N)O2 | CC12CC1(C#N)C(=N)O2 | true | CCC12CC1(C)CC2C | N=C1OC2CC12 | 122.127 | 29.8797 | 0.66625 | 3 | 1 |
28,859 | 3.59925 | 1.29482 | 0.95225 | 3.3678 | 77.13 | -0.2446 | -0.0847 | 0.1598 | 1,132.6672 | 0.103062 | -436.736713 | -436.729569 | -436.728625 | -436.768843 | 27.023 | OC1=NC=CC(=O)C=C1 | O=c1ccnc(O)cc1 | false | CC1CCCC(C)CC1 | O=c1cccncc1 | 123.111 | 32.1718 | 0.1474 | 3 | 1 |
11,583 | 6.59515 | 0.84132 | 0.78813 | 3.1397 | 71.47 | -0.2504 | -0.0275 | 0.2229 | 1,392.0447 | 0.106991 | -378.692978 | -378.684447 | -378.683503 | -378.727517 | 28.924 | NC(=O)C#CC1CN1 | NC(=O)C#CC1CN1 | true | CC(C)CCC1CC1 | C1CN1 | 110.116 | 28.7611 | -1.5531 | 2 | 2 |
47,290 | 2.60428 | 1.45054 | 1.08535 | 1.723 | 72.83 | -0.2479 | -0.0302 | 0.2177 | 1,126.6955 | 0.148568 | -439.114213 | -439.106008 | -439.105064 | -439.147633 | 30.821 | N=C1CCCC(=O)CO1 | N=C1CCCC(=O)CO1 | true | CC1CCCC(C)CC1 | N=C1CCCC(=O)CO1 | 127.143 | 32.5367 | 0.73327 | 3 | 1 |
32,026 | 2.86262 | 1.44602 | 0.96806 | 3.6293 | 83 | -0.1936 | -0.0452 | 0.1484 | 1,173.0894 | 0.125087 | -434.084551 | -434.076139 | -434.075195 | -434.118117 | 30.51 | CNC1=CN=CC(=N)O1 | CNc1cncc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1cncco1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
131,261 | 3.38994 | 1.83674 | 1.19128 | 5.3738 | 65.01 | -0.207 | 0.0219 | 0.2288 | 928.729 | 0.09216 | -448.945833 | -448.938768 | -448.937824 | -448.977301 | 26.24 | OC1=CNC2=NC=NN12 | Oc1c[nH]c2ncnn12 | false | CC1CCC2CCCC12 | c1nc2[nH]ccn2n1 | 124.103 | 29.0025 | -0.237 | 4 | 2 |
40,200 | 2.98174 | 1.54781 | 1.23736 | 2.6044 | 77.66 | -0.2369 | 0.066 | 0.3029 | 1,064.901 | 0.173294 | -403.112251 | -403.104678 | -403.103734 | -403.144526 | 30.182 | C1NC11COC2CCC12 | C1CC2C1OCC21CN1 | false | C1CC2C1CCC21CC1 | C1CC2C1OCC21CN1 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
132,831 | 3.06036 | 1.55136 | 1.02949 | 1.3149 | 73.24 | -0.2654 | -0.0739 | 0.1915 | 1,037.3175 | 0.07765 | -439.643601 | -439.636591 | -439.635647 | -439.675258 | 26.108 | FC1=CN=CN=C1C#C | C#Cc1ncncc1F | false | CCC1CCCCC1C | c1cncnc1 | 122.102 | 29.925 | 0.597 | 2 | 0 |
59,436 | 2.39049 | 1.26099 | 1.08224 | 3.2372 | 83.65 | -0.24 | 0.0167 | 0.2567 | 1,274.2549 | 0.191942 | -404.36175 | -404.351308 | -404.350364 | -404.397295 | 37.875 | CC(C)C1CN1C(C)=O | CC(=O)N1CC1C(C)C | false | CC(C)C1CC1C(C)C | C1CN1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
85,270 | 2.85002 | 1.34776 | 1.00492 | 3.5312 | 68.95 | -0.2429 | -0.0371 | 0.2058 | 1,156.2127 | 0.134981 | -458.964795 | -458.956584 | -458.95564 | -458.997774 | 31.106 | OC1CC(=O)C2(CO2)C1 | O=C1CC(O)CC12CO2 | false | CC1CC(C)C2(CC2)C1 | O=C1CCCC12CO2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
129,212 | 2.50035 | 1.89054 | 1.25619 | 4.9239 | 71.46 | -0.2536 | -0.0928 | 0.1608 | 950.8375 | 0.090672 | -448.912743 | -448.905485 | -448.904541 | -448.944878 | 26.655 | N=C1NN=CC=NC1=O | N=c1[nH]nccnc1=O | false | CC1CCCCCC1C | N=c1[nH]nccnc1=O | 124.103 | 28.5074 | -1.35563 | 4 | 2 |
77,416 | 1.79518 | 1.67532 | 1.57761 | 1.5476 | 86.67 | -0.2101 | 0.0745 | 0.2845 | 1,112.2255 | 0.192625 | -367.131243 | -367.121806 | -367.120862 | -367.164632 | 36.468 | CC1C2(C)C3CN3C12C | CC1C2(C)C3CN3C12C | true | CC1C2(C)C3CC3C12C | C1C2C1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
26,774 | 3.55771 | 1.17172 | 0.88734 | 5.8936 | 76.78 | -0.2216 | -0.0555 | 0.1661 | 1,229.0935 | 0.101255 | -432.914613 | -432.906139 | -432.905195 | -432.948004 | 29.995 | CC1=C(N)N=C(O1)C#N | Cc1oc(C#N)nc1N | false | CCC1CC(C)C(C)C1 | c1cocn1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
36,891 | 3.57069 | 1.05161 | 0.97812 | 1.5677 | 82.02 | -0.248 | 0.0927 | 0.3407 | 1,301.5286 | 0.183339 | -387.033541 | -387.025235 | -387.024291 | -387.067142 | 31.984 | C(C1CO1)C1C2CCC12 | C1OC1CC1C2CCC21 | false | C1CC1CC1C2CCC21 | C1OC1CC1C2CCC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
13,684 | 5.86747 | 0.92319 | 0.87353 | 2.7984 | 67.13 | -0.2532 | 0.0291 | 0.2823 | 1,316.6834 | 0.141167 | -401.00645 | -400.997713 | -400.996768 | -401.041141 | 30.237 | CC1OC1CNC=O | CC1OC1CNC=O | true | CCCCC1CC1C | C1CO1 | 115.132 | 28.4017 | -0.4803 | 2 | 1 |
29,760 | 5.14848 | 1.21446 | 1.11002 | 3.8562 | 71.72 | -0.2181 | 0.0152 | 0.2332 | 1,059.6407 | 0.114599 | -416.761236 | -416.754468 | -416.753524 | -416.792397 | 26.589 | OC1C2C1C1=CN=CN21 | OC1C2c3cncn3C12 | false | CC1C2C3CCCC3C12 | c1ncn2c1C1CC12 | 122.127 | 30.0118 | -0.1041 | 3 | 1 |
71,803 | 3.8452 | 1.5412 | 1.35733 | 1.5821 | 81.98 | -0.2229 | 0.0935 | 0.3164 | 1,011.3438 | 0.17329 | -365.967175 | -365.960129 | -365.959185 | -365.998057 | 29.762 | CC12CC3C1C2C1CN31 | CC12CC3C1C2C1CN13 | false | CC12CC3C4CC4C1C32 | C1C2C3C2C2CN2C13 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
49,778 | 2.11807 | 1.79252 | 1.0732 | 2.6067 | 67.98 | -0.254 | -0.0362 | 0.2177 | 1,062.0933 | 0.09936 | -436.658369 | -436.650169 | -436.649225 | -436.69236 | 28.942 | O=CC1N=COC1C#C | C#CC1OC=NC1C=O | false | CCC1CCCC1CC | C1=NCCO1 | 123.111 | 32.05 | -0.3858 | 3 | 0 |
49,952 | 2.35816 | 1.28136 | 0.98048 | 2.9672 | 67.81 | -0.2846 | -0.0766 | 0.208 | 1,162.0418 | 0.073492 | -435.428442 | -435.419862 | -435.418918 | -435.46222 | 29.927 | O=CC1OC1(C#C)C#N | C#CC1(C#N)OC1C=O | false | CCC1CC1(CC)CC | C1CO1 | 121.095 | 28.114 | -0.52032 | 3 | 0 |
103,955 | 3.33609 | 1.23949 | 1.12314 | 1.7337 | 70.46 | -0.2393 | 0.0561 | 0.2954 | 1,136.8488 | 0.15797 | -460.110783 | -460.10204 | -460.101096 | -460.143719 | 34.087 | CC1(CO)OC2C(O)C12 | CC1(CO)OC2C(O)C21 | false | CCC1(C)CC2C(C)C21 | C1OC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
89,529 | 2.20793 | 1.69515 | 1.25413 | 2.3224 | 76.7 | -0.2535 | 0.0585 | 0.3119 | 1,087.0492 | 0.183265 | -424.228234 | -424.219689 | -424.218745 | -424.261068 | 34.246 | OC1CC2(O)CCCC12 | OC1CC2(O)CCCC12 | true | CC1CC2(C)CCCC12 | C1CC2CCC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
86,944 | 2.66728 | 1.13825 | 1.06073 | 2.5703 | 77.29 | -0.2503 | 0.0186 | 0.2688 | 1,259.6513 | 0.169898 | -440.271187 | -440.261656 | -440.260712 | -440.306117 | 34.936 | CC1CC(OC=N)C1O | CC1CC(OC=N)C1O | true | CCCC1CC(C)C1C | C1CCC1 | 129.159 | 33.4445 | 0.37937 | 3 | 2 |
115,300 | 4.07536 | 0.9365 | 0.80233 | 1.8912 | 84.15 | -0.2361 | 0.0348 | 0.2709 | 1,502.7548 | 0.194582 | -404.382634 | -404.373034 | -404.37209 | -404.417219 | 35.431 | CCC1COC(C)=NC1 | CCC1CN=C(C)OC1 | false | CCC1CCC(C)CC1 | C1=NCCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
68,818 | 2.89124 | 1.32484 | 1.10106 | 2.0225 | 72.85 | -0.2254 | -0.0273 | 0.1981 | 1,143.5188 | 0.145137 | -439.041599 | -439.032443 | -439.031498 | -439.075642 | 33.81 | CC12CC1(O)C(N2)C=O | CC12CC1(O)C(C=O)N2 | false | CCC1CC2(C)CC12C | C1NC2CC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
40,894 | 3.76454 | 1.30642 | 1.28359 | 2.1383 | 76.44 | -0.2255 | 0.0028 | 0.2283 | 1,047.793 | 0.148964 | -401.898139 | -401.8909 | -401.889955 | -401.929898 | 28.393 | C1OCC11C2C=CCN12 | C1=CC2N(C1)C21COC1 | false | C1CC2C(C1)C21CCC1 | C1=CC2N(C1)C21COC1 | 123.155 | 33.184 | 0.0094 | 2 | 0 |
61,216 | 3.1498 | 0.94811 | 0.84095 | 4.1272 | 86.4 | -0.2808 | 0.0371 | 0.3178 | 1,448.0994 | 0.193101 | -367.225396 | -367.215386 | -367.214442 | -367.260357 | 37.599 | CC(CC#N)C1(C)CC1 | CC(CC#N)C1(C)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
9,546 | 3.29379 | 1.5198 | 1.3356 | 2.1653 | 70.59 | -0.2405 | 0.0675 | 0.3079 | 1,021.5945 | 0.175193 | -386.12215 | -386.112876 | -386.111931 | -386.156017 | 33.758 | CC1OCC1(C)CO | CC1OCC1(C)CO | true | CCC1(C)CCC1C | C1COC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
23,361 | 3.08061 | 1.61775 | 1.27813 | 1.0977 | 71.67 | -0.2392 | 0.0178 | 0.2571 | 981.3185 | 0.123693 | -437.786308 | -437.778784 | -437.777839 | -437.817881 | 30.249 | ON=C1C2C3CC1(O)C23 | ON=C1C2C3CC1(O)C32 | false | CCC1C2C3CC1(C)C32 | N=C1C2CC3C1C23 | 125.127 | 29.2583 | -0.1728 | 3 | 2 |
3,596 | 5.15813 | 2.00978 | 1.76047 | 2.7926 | 64.15 | -0.2324 | 0.0699 | 0.3023 | 775.2679 | 0.149965 | -305.846541 | -305.839468 | -305.838524 | -305.877501 | 26.345 | CC1NC1C1CN1 | CC1NC1C1CN1 | true | CC1CC1C1CC1 | C1NC1C1CN1 | 98.149 | 28.1764 | -0.6815 | 2 | 2 |
93,646 | 1.9304 | 1.65752 | 1.37287 | 2.8555 | 75.64 | -0.2436 | 0.0466 | 0.2902 | 1,072.2614 | 0.158248 | -422.999043 | -422.989608 | -422.988664 | -423.033373 | 35.214 | OC1CCC(C#C)C1O | C#CC1CCC(O)C1O | false | CCC1CCC(C)C1C | C1CCCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
61,415 | 3.22883 | 0.86267 | 0.79299 | 0.6067 | 72.13 | -0.2413 | 0.0303 | 0.2716 | 1,481.725 | 0.157042 | -456.423133 | -456.411938 | -456.410993 | -456.461654 | 38.193 | CC(CC(N)=O)C(N)=O | CC(CC(N)=O)C(N)=O | true | CC(C)CC(C)C(C)C | 130.147 | 32.1698 | -1.0168 | 2 | 2 | |
9,350 | 7.49615 | 0.77288 | 0.71559 | 1.9911 | 69.18 | -0.2445 | 0.0177 | 0.2622 | 1,601.0586 | 0.164024 | -402.234447 | -402.22437 | -402.223426 | -402.271205 | 33.692 | CCCOC(=O)CN | CCCOC(=O)CN | true | CCCCC(C)CC | 117.148 | 30.3044 | -0.1017 | 3 | 1 | |
122,282 | 4.56081 | 0.72186 | 0.70093 | 1.6945 | 87.05 | -0.2303 | 0.0905 | 0.3208 | 1,744.4338 | 0.20492 | -388.235583 | -388.226138 | -388.225194 | -388.270671 | 35.553 | CCCCC12CC(C1)O2 | CCCCC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
130,519 | 4.00619 | 1.80534 | 1.24451 | 1.8969 | 71.47 | -0.2554 | -0.1193 | 0.136 | 888.3723 | 0.080162 | -431.647625 | -431.641852 | -431.640908 | -431.677719 | 22.664 | O1N=CN=C2N=CC=C12 | c1cc2oncnc-2n1 | false | C1CCC2CCCC2C1 | c1cc2oncnc-2n1 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
123,934 | 3.57488 | 1.66116 | 1.17392 | 5.0478 | 66.77 | -0.2035 | 0.0115 | 0.215 | 977.0225 | 0.116935 | -450.109038 | -450.102427 | -450.101483 | -450.139996 | 26.097 | C1COC2=C(N1)N=NN2 | C1COc2[nH]nnc2N1 | false | C1CCC2CCCC2C1 | C1COc2[nH]nnc2N1 | 126.119 | 30.3674 | -0.391 | 4 | 2 |
70,347 | 2.73897 | 1.79958 | 1.4908 | 3.059 | 77.44 | -0.2307 | 0.0752 | 0.3059 | 975.4954 | 0.173285 | -403.116239 | -403.10891 | -403.107965 | -403.147419 | 30.469 | CC12NC1CC1CC2O1 | CC12NC1CC1CC2O1 | true | CC12CC1CC1CC2C1 | C1C2CC(O2)C2NC12 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
49,968 | 2.08356 | 1.3915 | 0.98508 | 2.6347 | 69.24 | -0.2596 | -0.0762 | 0.1834 | 1,180.7224 | 0.108889 | -457.776362 | -457.767361 | -457.766417 | -457.810742 | 31.062 | O=CC1CC1(C=O)C=O | O=CC1CC1(C=O)C=O | true | CCC1CC1(CC)CC | C1CC1 | 126.111 | 28.732 | -0.4106 | 3 | 0 |
27,137 | 3.10937 | 1.3276 | 0.93037 | 2.5047 | 73.56 | -0.1779 | 0.0068 | 0.1847 | 1,169.7643 | 0.113457 | -454.000956 | -453.992416 | -453.991472 | -454.035541 | 30.63 | OC1=C(NC=O)NC=C1 | O=CNc1[nH]ccc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.115 | 32.1442 | 0.2886 | 2 | 3 |
35,729 | 2.38492 | 1.48375 | 1.01222 | 5.2379 | 73.19 | -0.2567 | 0.0012 | 0.2579 | 1,163.7794 | 0.135913 | -417.954292 | -417.945925 | -417.944981 | -417.988421 | 29.948 | N#CC1OCC1N1CC1 | N#CC1OCC1N1CC1 | true | CCC1CCC1C1CC1 | C1OCC1N1CC1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
132,727 | 2.31524 | 1.75579 | 1.01101 | 1.0592 | 78.3 | -0.2506 | -0.0122 | 0.2384 | 1,129.2595 | 0.1356 | -426.050296 | -426.041966 | -426.041022 | -426.083266 | 30.99 | CC1=C(C)C(F)=CC=N1 | Cc1nccc(F)c1C | false | CC1CCCC(C)C1C | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
89,860 | 2.87847 | 1.16467 | 0.97115 | 4.1707 | 76.94 | -0.2893 | -0.0038 | 0.2855 | 1,252.7701 | 0.146444 | -401.933798 | -401.925135 | -401.924191 | -401.967637 | 32.226 | CC1CC2(C1)OC2C#N | CC1CC2(C1)OC2C#N | true | CCC1CC12CC(C)C2 | C1CC2(C1)CO2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
51,531 | 5.48079 | 0.7073 | 0.69585 | 1.5785 | 71.81 | -0.291 | -0.005 | 0.286 | 1,564.4049 | 0.1236 | -437.910047 | -437.901429 | -437.900485 | -437.944856 | 30.114 | O=COC1CC(C1)C#N | N#CC1CC(OC=O)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
88,362 | 2.09424 | 1.50613 | 1.15801 | 1.4255 | 83.94 | -0.2536 | 0.0501 | 0.3037 | 1,182.1415 | 0.179712 | -387.039652 | -387.029689 | -387.028745 | -387.073598 | 38.797 | CC(C)(C#C)C1CC1O | C#CC(C)(C)C1CC1O | false | CCC(C)(C)C1CC1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
10,894 | 2.96264 | 1.96825 | 1.51096 | 3.8886 | 65.73 | -0.2336 | -0.0089 | 0.2246 | 877.2992 | 0.128692 | -383.727563 | -383.719591 | -383.718646 | -383.759669 | 29.569 | CC1C(=O)C2CC12O | CC1C(=O)C2CC12O | true | CC1C(C)C2(C)CC12 | O=C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
56,991 | 2.90091 | 1.20335 | 0.95828 | 1.6271 | 80.69 | -0.2473 | 0.0332 | 0.2805 | 1,253.9408 | 0.158089 | -385.815677 | -385.806788 | -385.805843 | -385.849407 | 33.993 | OC(C#C)C1CC2CC12 | C#CC(O)C1CC2CC21 | false | CCC(C)C1CC2CC21 | C1CC2CC12 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
57,116 | 3.006 | 1.2245 | 0.95153 | 3.6727 | 65.02 | -0.2739 | 0.0058 | 0.2797 | 1,191.1402 | 0.124212 | -475.01843 | -475.009829 | -475.008884 | -475.052528 | 30.317 | OC(C#N)C1COCO1 | N#CC(O)C1COCO1 | false | CCC(C)C1CCCC1 | C1COCO1 | 129.115 | 27.3118 | -0.75622 | 4 | 1 |
83,218 | 2.7507 | 1.48204 | 1.27075 | 5.4001 | 71.8 | -0.2447 | 0.0185 | 0.2632 | 1,030.1395 | 0.138505 | -417.997573 | -417.989996 | -417.989052 | -418.029679 | 29.508 | OC1C2CNC(C#N)C12 | N#CC1NCC2C(O)C12 | false | CCC1CCC2C(C)C12 | C1NCC2CC12 | 124.143 | 30.3905 | -0.91132 | 3 | 2 |
75,427 | 3.14555 | 1.22817 | 0.95209 | 3.1337 | 83.17 | -0.2481 | 0.0021 | 0.2502 | 1,266.1436 | 0.17197 | -403.16546 | -403.156749 | -403.155805 | -403.198958 | 33.151 | CC1=CCOC(=N)CC1 | CC1=CCOC(=N)CC1 | true | CC1CCCC(C)CC1 | N=C1CCC=CCO1 | 125.171 | 36.6697 | 1.72037 | 2 | 1 |
74,319 | 2.92787 | 1.31833 | 0.97054 | 3.915 | 83.23 | -0.2056 | -0.004 | 0.2016 | 1,216.7525 | 0.148232 | -401.976047 | -401.967925 | -401.96698 | -402.00876 | 30.919 | CC1=CN(C=O)C2CC12 | CC1=CN(C=O)C2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CC2N1 | 123.155 | 33.555 | 0.7507 | 1 | 0 |
38,583 | 3.34815 | 1.63696 | 1.4586 | 0.2761 | 85.67 | -0.2488 | 0.0872 | 0.336 | 988.7346 | 0.186274 | -349.875715 | -349.869202 | -349.868257 | -349.906056 | 29.095 | C1C2CC3C4CC3(C4)C12 | C1C2CC3C4CC3(C4)C12 | true | C1C2CC3C4CC3(C4)C12 | C1C2CC3C4CC3(C4)C12 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
79,446 | 3.04327 | 1.49059 | 1.25158 | 0.0783 | 89.03 | -0.265 | 0.096 | 0.361 | 1,129.9804 | 0.208195 | -351.128988 | -351.121099 | -351.120155 | -351.160737 | 32.87 | CC1C2C3CC2C(C)C13 | CC1C2CC3C1C(C)C23 | false | CC1C2CC3C1C(C)C23 | C1C2CC3C1CC23 | 122.211 | 36.905 | 2.1543 | 0 | 0 |
44,737 | 2.95319 | 1.65159 | 1.4486 | 3.5925 | 75.36 | -0.2353 | 0.0006 | 0.236 | 958.4474 | 0.151736 | -402.000122 | -401.993313 | -401.992369 | -402.031199 | 28.247 | O=C1CC2CC(N1)C=C2 | O=C1CC2C=CC(C2)N1 | false | CC1CC2CCC(C1)C2 | O=C1CC2C=CC(C2)N1 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
84,058 | 3.43345 | 1.21132 | 0.99705 | 4.044 | 77.09 | -0.2571 | -0.0513 | 0.2058 | 1,159.9418 | 0.125328 | -400.754644 | -400.746848 | -400.745903 | -400.787031 | 29.705 | OC1C=C(C#N)C2CC12 | N#CC1=CC(O)C2CC12 | false | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
69,916 | 2.7408 | 1.78472 | 1.43045 | 3.6449 | 71.52 | -0.2331 | 0.0024 | 0.2355 | 941.0362 | 0.136808 | -421.795166 | -421.788026 | -421.787082 | -421.826378 | 29.285 | OC12CC1C1CC2C1=O | O=C1C2CC1C1(O)CC21 | false | CC1C2CC1C1(C)CC21 | O=C1C2CC1C1CC21 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
125,579 | 3.28551 | 1.37436 | 0.97487 | 1.5088 | 78.75 | -0.2078 | -0.0333 | 0.1746 | 1,163.0651 | 0.12624 | -434.102368 | -434.094538 | -434.093594 | -434.134555 | 30.243 | CC1=NNC(=N)C(O)=C1 | Cc1cc(O)c(=N)[nH]n1 | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
11,254 | 5.06532 | 1.39767 | 1.22187 | 1.6287 | 72.66 | -0.2464 | 0.0068 | 0.2532 | 1,006.3004 | 0.129072 | -346.571037 | -346.563208 | -346.562263 | -346.603376 | 29.171 | CC1OC(C=C1)C#C | C#CC1C=CC(C)O1 | false | CCC1CCC(C)C1 | C1=CCOC1 | 108.14 | 32.308 | 0.9631 | 1 | 0 |
12,429 | 3.7578 | 2.05707 | 1.40039 | 1.3814 | 65.8 | -0.2558 | -0.0504 | 0.2054 | 836.3823 | 0.109957 | -378.760028 | -378.753414 | -378.75247 | -378.791065 | 24.62 | O=C1NC=NCC=C1 | O=C1C=CCN=CN1 | false | CC1CCCCCC1 | O=C1C=CCN=CN1 | 110.116 | 30.6417 | -0.2993 | 2 | 1 |
133,691 | 2.57814 | 1.16328 | 0.96581 | 3.1873 | 57.13 | -0.276 | 0.0136 | 0.2896 | 1,205.0898 | 0.107166 | -585.454046 | -585.444848 | -585.443903 | -585.489 | 32.021 | CC(OC=N)C(F)(F)F | CC(OC=N)C(F)(F)F | true | CCCC(C)C(C)(C)C | 141.092 | 25.3857 | 1.56087 | 2 | 1 | |
57,211 | 2.43216 | 1.21979 | 1.17443 | 6.1871 | 74.69 | -0.2409 | 0.0329 | 0.2737 | 1,194.6166 | 0.170744 | -440.31078 | -440.301423 | -440.300479 | -440.344827 | 35.491 | CC(C([O-])=O)C1([NH3+])CC1 | CC(C(=O)[O-])C1([NH3+])CC1 | false | CC(C)C(C)C1(C)CC1 | C1CC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
50,102 | 3.34149 | 0.94238 | 0.82322 | 4.5904 | 78.55 | -0.2412 | 0.0089 | 0.2501 | 1,426.0448 | 0.158754 | -419.161437 | -419.152547 | -419.151603 | -419.196136 | 32.026 | O=CN1CC1CN1CC1 | O=CN1CC1CN1CC1 | true | CCC1CC1CC1CC1 | C1NC1CN1CC1 | 126.159 | 32.998 | -0.8574 | 2 | 0 |
100,884 | 2.5536 | 0.95564 | 0.82945 | 3.0154 | 82.75 | -0.2804 | 0.0277 | 0.3082 | 1,533.8524 | 0.192054 | -404.378024 | -404.366997 | -404.366053 | -404.414422 | 39.296 | CCC(O)C(CC)C#N | CCC(O)C(C#N)CC | false | CCC(C)C(CC)CC | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
52,644 | 3.84232 | 0.81003 | 0.70691 | 3.9685 | 80.07 | -0.2655 | -0.0865 | 0.1791 | 1,574.7439 | 0.120569 | -400.746094 | -400.735613 | -400.734669 | -400.783868 | 34.637 | CC#CC(C)C(=O)C#N | CC#CC(C)C(=O)C#N | true | CCCC(C)C(C)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
101,570 | 4.22761 | 0.64488 | 0.61843 | 2.3619 | 90.06 | -0.2405 | -0.0065 | 0.234 | 1,979.3602 | 0.225524 | -389.531409 | -389.519623 | -389.518678 | -389.569634 | 41.709 | CCC(C)CC(=O)CC | CCC(=O)CC(C)CC | false | CCC(C)CC(C)CC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
125,282 | 5.32034 | 1.30855 | 1.05715 | 4.9498 | 69.35 | -0.2406 | -0.0547 | 0.1859 | 1,049.6502 | 0.089334 | -452.72521 | -452.71823 | -452.717286 | -452.756676 | 25.929 | CC1=CC2=C(O1)N=NO2 | Cc1cc2onnc2o1 | false | CC1CC2CCCC2C1 | c1cc2onnc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
94,477 | 3.39167 | 0.88691 | 0.79133 | 2.7899 | 81.38 | -0.2471 | 0.021 | 0.2681 | 1,490.5444 | 0.145671 | -401.907106 | -401.897613 | -401.896669 | -401.943153 | 33.732 | CC1COC1=NCC#C | C#CCN=C1OCC1C | false | CCCCC1CCC1C | N=C1CCO1 | 123.155 | 36.251 | 0.6844 | 2 | 0 |
97,582 | 2.84059 | 0.73082 | 0.63319 | 3.0994 | 84.64 | -0.2488 | 0.0289 | 0.2777 | 1,840.187 | 0.17947 | -424.204648 | -424.193451 | -424.192507 | -424.242631 | 39.673 | CCC#CC(O)C(C)O | CCC#CC(O)C(C)O | true | CCCCC(C)C(C)C | 128.171 | 35.7546 | 0.1415 | 2 | 2 | |
122,467 | 3.94337 | 0.70436 | 0.63188 | 2.3139 | 79.77 | -0.2556 | 0.0175 | 0.2731 | 1,785.7906 | 0.155521 | -422.957619 | -422.947517 | -422.946573 | -422.993895 | 35.498 | CCOCC1OC1C#C | C#CC1OC1COCC | false | CCCCC1CC1CC | C1CO1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
100,422 | 3.03746 | 0.86941 | 0.68456 | 4.0322 | 75.55 | -0.2312 | 0.0146 | 0.2458 | 1,598.9532 | 0.156611 | -456.387995 | -456.377201 | -456.376257 | -456.425854 | 36.973 | COC(C)=NCC(N)=O | COC(C)=NCC(N)=O | true | CCC(C)CCC(C)C | 130.147 | 34.1794 | -0.4635 | 3 | 1 | |
103,755 | 3.03448 | 1.06585 | 0.92757 | 2.3512 | 82.88 | -0.2293 | 0.0746 | 0.3039 | 1,400.4057 | 0.202152 | -425.408355 | -425.397436 | -425.396491 | -425.44379 | 40.555 | CCC1(O)CC1(C)OC | CCC1(O)CC1(C)OC | true | CCC1(C)CC1(C)CC | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
115,604 | 2.7434 | 1.03115 | 0.9351 | 1.4075 | 82.19 | -0.2432 | 0.0712 | 0.3144 | 1,401.0598 | 0.203617 | -425.404227 | -425.393649 | -425.392705 | -425.439843 | 38.701 | COC1CCC1(C)CO | COC1CCC1(C)CO | true | CCC1CCC1(C)CC | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
102,558 | 2.02482 | 1.32655 | 0.98424 | 1.5458 | 74.19 | -0.2489 | 0.0567 | 0.3056 | 1,286.1043 | 0.180826 | -461.331254 | -461.321075 | -461.320131 | -461.366289 | 37.961 | OCC(CO)C1(O)CC1 | OCC(CO)C1(O)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 132.159 | 31.8454 | -0.8879 | 3 | 3 |
108,769 | 2.89469 | 1.10915 | 0.87278 | 3.8264 | 84.06 | -0.2119 | -0.0459 | 0.1659 | 1,370.1797 | 0.172102 | -403.179477 | -403.170516 | -403.169572 | -403.213676 | 33.338 | CCC1=CC(=O)CNC1 | CCC1=CC(=O)CNC1 | true | CCC1CCCC(C)C1 | O=C1C=CCNC1 | 125.171 | 36.2507 | 0.4951 | 2 | 1 |
86,138 | 1.98145 | 1.70147 | 1.09398 | 3.5917 | 83.03 | -0.2327 | 0.0376 | 0.2703 | 1,212.1216 | 0.194519 | -404.411709 | -404.401854 | -404.40091 | -404.446768 | 36.136 | CC1CC(C)C(=O)N1C | CC1CC(C)N(C)C1=O | false | CC1CC(C)C(C)C1C | O=C1CCCN1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
88,808 | 3.27367 | 1.08457 | 0.89553 | 3.5445 | 72.89 | -0.2399 | 0.0054 | 0.2453 | 1,298.2353 | 0.147304 | -439.070672 | -439.062089 | -439.061145 | -439.10481 | 31.092 | CN1CC1C1COC1=O | CN1CC1C1COC1=O | true | CC1CCC1C1CC1C | O=C1OCC1C1CN1 | 127.143 | 30.867 | -0.5266 | 3 | 0 |
102,786 | 2.27391 | 1.27012 | 0.90209 | 3.1185 | 74.26 | -0.2362 | -0.0474 | 0.1888 | 1,308.8005 | 0.158054 | -456.389016 | -456.37893 | -456.377986 | -456.424741 | 35.726 | CCN(CC=O)C(N)=O | CCN(CC=O)C(N)=O | true | CCCC(CC)C(C)C | 130.147 | 32.8944 | -0.4141 | 2 | 1 | |
12,971 | 2.37333 | 2.24659 | 1.76596 | 1.8105 | 67.39 | -0.2299 | 0.0686 | 0.2985 | 873.663 | 0.152405 | -384.899279 | -384.891155 | -384.890211 | -384.931135 | 31.028 | CC1OC2C(O)C12C | CC1OC2C(O)C12C | true | CC1CC2C(C)C12C | C1OC2CC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
108,439 | 2.30203 | 1.73557 | 1.22347 | 2.8043 | 73.11 | -0.2583 | 0.0083 | 0.2666 | 1,070.9521 | 0.14724 | -439.061417 | -439.053079 | -439.052134 | -439.09447 | 31.189 | CCC12OCC1OC2=N | CCC12OCC1OC2=N | true | CCC12CCC1CC2C | N=C1OC2COC12 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
22,536 | 2.03963 | 1.33304 | 0.89106 | 0.7333 | 79.45 | -0.2517 | 0.0019 | 0.2536 | 1,294.3411 | 0.118958 | -400.629951 | -400.619651 | -400.618707 | -400.665933 | 36.626 | CC(=NO)C(C#C)C#C | C#CC(C#C)C(C)=NO | false | CCC(C)C(CC)CC | 121.139 | 36.0515 | 0.7191 | 2 | 1 | |
102,155 | 2.28304 | 1.14845 | 0.83248 | 3.7455 | 73.57 | -0.2541 | -0.0376 | 0.2165 | 1,377.5281 | 0.143991 | -439.104337 | -439.093889 | -439.092945 | -439.140832 | 35.472 | COC(CC#N)C(C)=O | COC(CC#N)C(C)=O | true | CCCC(CC)C(C)C | 127.143 | 31.708 | 0.50408 | 3 | 0 | |
76,608 | 2.27951 | 1.50771 | 1.05698 | 2.753 | 75.04 | -0.2468 | -0.0757 | 0.1711 | 1,167.2066 | 0.144807 | -439.094657 | -439.084968 | -439.084024 | -439.129353 | 34.171 | CC1C(C)N1C(=O)C=O | CC1C(C)N1C(=O)C=O | true | CCC(C)C1C(C)C1C | C1CN1 | 127.143 | 31.834 | -0.1955 | 2 | 0 |
46,288 | 3.12582 | 1.33863 | 1.2422 | 1.0683 | 73.8 | -0.2512 | -0.0308 | 0.2203 | 1,066.6553 | 0.135493 | -421.835531 | -421.827769 | -421.826825 | -421.868321 | 29.313 | O=C1COC11CC=CC1 | O=C1COC12CC=CC2 | false | CC1CCC12CCCC2 | O=C1COC12CC=CC2 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
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