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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,129 | 2.72292 | 2.03995 | 1.80485 | 1.846 | 77.13 | -0.2308 | 0.0037 | 0.2344 | 871.634 | 0.163597 | -385.882224 | -385.876048 | -385.875104 | -385.912293 | 27.054 | C1CC2C=CC3OC2C13 | C1=CC2OC3C1CCC23 | false | C1CC2CCC3C1CC23 | C1=CC2OC3C1CCC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
21,558 | 4.00449 | 1.90143 | 1.29037 | 5.2427 | 67.27 | -0.2171 | -0.058 | 0.1592 | 872.3849 | 0.096585 | -394.764553 | -394.757763 | -394.756819 | -394.795364 | 26.025 | NC1=CC(=N)ON=C1 | N=c1cc(N)cno1 | false | CC1CCCC(C)C1 | N=c1cccno1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
30,568 | 6.33672 | 0.76078 | 0.69439 | 1.9946 | 76.43 | -0.2257 | 0.0048 | 0.2305 | 1,581.4352 | 0.12371 | -437.894947 | -437.886621 | -437.885677 | -437.928839 | 29.885 | CN=COC1=COC=C1 | CN=COc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 125.127 | 33.752 | 1.3165 | 3 | 0 |
15,051 | 2.69749 | 1.66763 | 1.16161 | 2.7131 | 68.9 | -0.2542 | 0.0188 | 0.2731 | 1,045.8515 | 0.14322 | -360.011536 | -360.003051 | -360.002107 | -360.044922 | 30.041 | CNC(C#N)C1CN1 | CNC(C#N)C1CN1 | true | CCC(CC)C1CC1 | C1CN1 | 111.148 | 30.2514 | -0.93022 | 3 | 2 |
2,510 | 3.40959 | 2.35867 | 1.45933 | 4.3677 | 51.87 | -0.3184 | -0.0403 | 0.2781 | 775.2676 | 0.076999 | -339.426816 | -339.419476 | -339.418532 | -339.458581 | 24.111 | COC(C#N)C#N | COC(C#N)C#N | true | CCC(CC)CC | 96.089 | 22.023 | 0.04856 | 3 | 0 | |
74,309 | 2.46533 | 1.38998 | 0.89867 | 2.4136 | 80.75 | -0.2239 | -0.0262 | 0.1976 | 1,259.2641 | 0.13597 | -418.06069 | -418.052181 | -418.051237 | -418.094045 | 31.282 | CC1=CN(C=O)C(=N)C1 | CC1=CN(C=O)C(=N)C1 | true | CCC1CC(C)CC1C | N=C1CC=CN1 | 124.143 | 34.0037 | 0.72957 | 2 | 1 |
92,961 | 2.80156 | 1.45521 | 1.2113 | 2.7925 | 76.11 | -0.2443 | 0.0047 | 0.249 | 1,081.8049 | 0.160032 | -423.00752 | -422.99942 | -422.998476 | -423.040489 | 31.147 | OC1CC=CC11COC1 | OC1CC=CC12COC2 | false | CC1CCCC12CCC2 | C1=CC2(CC1)COC2 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
97,696 | 2.87173 | 0.82321 | 0.69535 | 2.0137 | 86.01 | -0.2503 | 0.0021 | 0.2524 | 1,660.0501 | 0.132141 | -384.602376 | -384.592444 | -384.5915 | -384.639845 | 35.033 | CCC#CC1(CO1)C#C | C#CC1(C#CCC)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
8,402 | 3.63238 | 1.6367 | 1.43317 | 1.4024 | 74.94 | -0.2568 | 0.0725 | 0.3293 | 965.1435 | 0.177293 | -348.957227 | -348.949251 | -348.948307 | -348.989481 | 31.075 | CC(O)C12CC(C1)C2 | CC(O)C12CC(C1)C2 | true | CC(C)C12CC(C1)C2 | C1C2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
103,120 | 2.49729 | 1.04643 | 0.92035 | 1.896 | 74.12 | -0.243 | -0.0215 | 0.2215 | 1,336.9195 | 0.155945 | -460.146723 | -460.136453 | -460.135509 | -460.18205 | 36.822 | CC1(CO)C(O)C1C=O | CC1(CO)C(O)C1C=O | true | CCC1C(C)C1(C)CC | C1CC1 | 130.143 | 30.7536 | -0.8254 | 3 | 2 |
51,416 | 3.87027 | 1.08593 | 1.01272 | 3.5423 | 79.29 | -0.2365 | 0.0031 | 0.2395 | 1,211.4117 | 0.149475 | -401.936423 | -401.928872 | -401.927927 | -401.96912 | 29.522 | O=CNC1C2CC1C=C2 | O=CNC1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1C2 | 123.155 | 33.7247 | 0.3069 | 1 | 1 |
116,038 | 2.40129 | 1.3382 | 0.98499 | 1.0972 | 87.78 | -0.2377 | 0.03 | 0.2677 | 1,305.5031 | 0.206313 | -388.30271 | -388.293202 | -388.292258 | -388.336915 | 36.028 | COC1CCC=CC1C | COC1CCC=CC1C | true | CCC1CCCCC1C | C1=CCCCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
67,002 | 2.5482 | 2.01074 | 1.38336 | 3.2123 | 71.42 | -0.2357 | -0.0129 | 0.2228 | 946.477 | 0.135912 | -421.817365 | -421.809982 | -421.809037 | -421.849025 | 29.066 | CC12C3OC(CC1=O)C23 | CC12C(=O)CC3OC1C32 | false | CC1CC2CC3C2C13C | O=C1CC2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
5,462 | 3.5578 | 1.98734 | 1.27697 | 2.2 | 72.5 | -0.1919 | -0.0075 | 0.1844 | 885.2634 | 0.095701 | -361.45618 | -361.448981 | -361.448037 | -361.487304 | 27.397 | NC1=C(OC=C1)C#C | C#Cc1occc1N | false | CCC1CCCC1C | c1ccoc1 | 107.112 | 31.0554 | 0.8431 | 2 | 1 |
101,683 | 2.75393 | 0.77935 | 0.72073 | 1.4692 | 86.87 | -0.2439 | 0.0772 | 0.3211 | 1,766.3282 | 0.224938 | -426.61517 | -426.603091 | -426.602147 | -426.65407 | 42.136 | COC(C)CC(C)OC | COC(C)CC(C)OC | true | CCC(C)CC(C)CC | 132.203 | 37.559 | 1.4463 | 2 | 0 | |
25,489 | 5.33787 | 1.01211 | 0.85079 | 3.2005 | 79.52 | -0.2435 | -0.0349 | 0.2086 | 1,285.1279 | 0.114909 | -416.870515 | -416.863081 | -416.862137 | -416.903401 | 27.161 | N=COC1=NC=CC=C1 | N=COc1ccccn1 | false | CCCC1CCCCC1 | c1ccncc1 | 122.127 | 33.6487 | 1.06747 | 3 | 1 |
76,657 | 2.72666 | 1.0978 | 0.98921 | 2.3452 | 75.68 | -0.2548 | 0.0559 | 0.3107 | 1,312.281 | 0.169335 | -440.320905 | -440.310671 | -440.309727 | -440.356804 | 36.762 | CC1C(C)C1OC(N)=O | CC1C(C)C1OC(N)=O | true | CC(C)CC1C(C)C1C | C1CC1 | 129.159 | 32.7844 | 0.7361 | 2 | 1 |
52,245 | 5.18069 | 0.74307 | 0.7122 | 3.0833 | 76.56 | -0.2542 | -0.0268 | 0.2274 | 1,589.392 | 0.15738 | -422.990002 | -422.981096 | -422.980151 | -423.025184 | 31.934 | O=CCOC1CC2CC12 | O=CCOC1CC2CC21 | false | CCCCC1CC2CC12 | C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
22,866 | 3.05777 | 1.2595 | 0.92735 | 2.4584 | 73.32 | -0.2607 | -0.0146 | 0.2461 | 1,218.9099 | 0.135434 | -455.126273 | -455.117496 | -455.116552 | -455.160258 | 32.135 | CC1C(=N)OCC1=NO | CC1C(=N)OCC1=NO | true | CCC1CCC(C)C1C | N=C1COC(=N)C1 | 128.131 | 32.0642 | 0.46017 | 4 | 2 |
124,277 | 4.38134 | 1.03476 | 0.84271 | 4.9599 | 74.63 | -0.221 | -0.0305 | 0.1904 | 1,314.6419 | 0.12499 | -434.110849 | -434.102011 | -434.101066 | -434.144848 | 31.779 | CC(=O)C1=NNC(N)=C1 | CC(=O)c1cc(N)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.131 | 33.0046 | 0.1945 | 3 | 2 |
33,773 | 3.86013 | 1.43063 | 1.2428 | 2.1546 | 74.46 | -0.2478 | 0.005 | 0.2528 | 1,000.8002 | 0.125345 | -400.705326 | -400.698267 | -400.697323 | -400.736497 | 28.632 | C#CC12CC(C1)OC=N2 | C#CC12CC(C1)OC=N2 | true | CCC12CCCC(C1)C2 | C1=NC2CC(C2)O1 | 121.139 | 34.163 | 0.5793 | 2 | 0 |
30,887 | 3.12653 | 1.23297 | 0.9145 | 2.1832 | 73.58 | -0.1765 | 0.0394 | 0.216 | 1,267.4361 | 0.135186 | -455.175138 | -455.165625 | -455.164681 | -455.210003 | 33.57 | COC1=C(O)N=C(C)N1 | COc1[nH]c(C)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.131 | 31.5415 | 0.43232 | 3 | 2 |
16,315 | 3.12261 | 1.93658 | 1.38346 | 3.5213 | 69.02 | -0.2342 | -0.0138 | 0.2205 | 929.3642 | 0.141586 | -363.8401 | -363.832257 | -363.831313 | -363.872495 | 29.073 | CCC12NC1CC2=O | CCC12NC1CC2=O | true | CCC12CC1CC2C | O=C1CC2NC12 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
67,809 | 2.40977 | 1.95771 | 1.61128 | 2.0199 | 71.97 | -0.2196 | 0.0143 | 0.2339 | 909.2263 | 0.135792 | -421.783273 | -421.775741 | -421.774797 | -421.814536 | 30.764 | OC12C=CC3CC1C23O | OC12C=CC3CC1C32O | false | CC12CCC3CC1C32C | C1=CC2C3CC1C23 | 124.139 | 30.6366 | -0.3319 | 2 | 2 |
102,171 | 2.45377 | 1.00582 | 0.84752 | 0.5393 | 88.46 | -0.2412 | 0.0496 | 0.2908 | 1,498.4756 | 0.201717 | -388.254325 | -388.242871 | -388.241926 | -388.291311 | 41.168 | COC(CC#C)C(C)C | C#CCC(OC)C(C)C | false | CCCC(CC)C(C)C | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
84,378 | 1.867 | 1.8439 | 1.3032 | 1.756 | 83.07 | -0.245 | 0.0209 | 0.2659 | 1,115.0308 | 0.182008 | -387.08743 | -387.078546 | -387.077601 | -387.120772 | 34.391 | CC1C=CC(C)C11CO1 | CC1C=CC(C)C12CO2 | false | CC1CCC(C)C12CC2 | C1=CCC2(C1)CO2 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
70,881 | 2.52077 | 1.59721 | 1.39424 | 1.7801 | 71.82 | -0.2061 | 0.065 | 0.2711 | 1,017.1587 | 0.146433 | -439.00763 | -438.99914 | -438.998196 | -439.039951 | 33.411 | CC12CC3(O)C(N1)C23O | CC12CC3(O)C(N1)C23O | true | CC12CC3C(C)(C1)C32C | C1C2NC3C1C23 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
66,263 | 2.01676 | 1.62798 | 1.40866 | 1.5724 | 74.29 | -0.2419 | -0.0355 | 0.2064 | 1,044.2611 | 0.133746 | -421.810014 | -421.801119 | -421.800175 | -421.843482 | 32.962 | CC1(COCC1=O)C#C | C#CC1(C)COCC1=O | false | CCC1(C)CCCC1C | O=C1CCOC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
33,467 | 2.49718 | 1.45837 | 1.16176 | 1.851 | 76.11 | -0.2316 | 0.0084 | 0.24 | 1,114.3556 | 0.149224 | -398.08604 | -398.0776 | -398.076656 | -398.119585 | 31.213 | N#CC1(CN1)C1CCN1 | N#CC1(C2CCN2)CN1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CN2)N1 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
53,443 | 4.22666 | 0.84188 | 0.75567 | 0.9609 | 87.4 | -0.2396 | 0.0178 | 0.2575 | 1,565.2613 | 0.158843 | -385.867723 | -385.85852 | -385.857576 | -385.90355 | 33.034 | CC#CC1OCCC=C1 | CC#CC1C=CCCO1 | false | CCCC1CCCCC1 | C1=CCOCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
60,332 | 3.38792 | 0.70115 | 0.62519 | 1.7403 | 73.57 | -0.2498 | -0.0927 | 0.1571 | 1,778.7203 | 0.154859 | -460.185408 | -460.174819 | -460.173875 | -460.222816 | 36.551 | CC(O)CCC(=O)C=O | CC(O)CCC(=O)C=O | true | CCC(C)CCC(C)C | 130.143 | 31.9858 | -0.0846 | 3 | 1 | |
101,562 | 3.31325 | 0.8195 | 0.72734 | 0.3741 | 72.29 | -0.2498 | 0.0101 | 0.2599 | 1,604.212 | 0.168911 | -477.449759 | -477.438882 | -477.437938 | -477.48726 | 37.607 | CC(CO)OC(=O)CN | CC(CO)OC(=O)CN | true | CCC(C)CC(C)CC | 133.147 | 31.6942 | -1.1309 | 4 | 2 | |
86,929 | 4.02001 | 0.94003 | 0.81962 | 2.8376 | 68.61 | -0.2499 | -0.0496 | 0.2003 | 1,360.2969 | 0.121936 | -475.007609 | -474.998389 | -474.997444 | -475.042666 | 31.933 | OC1CC(OC=N)C1=O | N=COC1CC(O)C1=O | false | CCCC1CC(C)C1C | O=C1CCC1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
82,065 | 2.54786 | 1.54776 | 1.23639 | 2.1669 | 71.65 | -0.2505 | -0.0413 | 0.2092 | 1,068.9313 | 0.146837 | -439.051544 | -439.043022 | -439.042078 | -439.085097 | 31.985 | CC(=O)C1C(O)C2CN12 | CC(=O)C1C(O)C2CN21 | false | CC(C)C1C(C)C2CC21 | C1CN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
106,988 | 2.96468 | 1.2737 | 1.0157 | 1.8356 | 80.27 | -0.2362 | -0.0195 | 0.2167 | 1,249.3853 | 0.169503 | -403.134332 | -403.124946 | -403.124001 | -403.168636 | 34.534 | CCC12CN1C(C)C2=O | CCC12CN1C(C)C2=O | true | CCC12CC1C(C)C2C | O=C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
115,649 | 2.6026 | 1.27323 | 1.01223 | 2.918 | 78.99 | -0.2385 | 0.0709 | 0.3095 | 1,262.2604 | 0.181828 | -424.180097 | -424.170937 | -424.169993 | -424.214717 | 33.388 | COC1CCC11COC1 | COC1CCC12COC2 | false | CCC1CCC12CCC2 | C1CC2(C1)COC2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
132,671 | 3.09989 | 1.27809 | 0.90497 | 1.1978 | 60.28 | -0.2445 | -0.0223 | 0.2222 | 1,104.878 | 0.075979 | -529.89637 | -529.889603 | -529.888659 | -529.927744 | 25.975 | FC1=CC=C(F)C(F)=C1 | Fc1ccc(F)c(F)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 132.084 | 26.316 | 2.1039 | 0 | 0 |
12,648 | 3.191 | 1.94974 | 1.27281 | 4.4675 | 64.97 | -0.2299 | -0.0869 | 0.143 | 936.7191 | 0.129787 | -383.785778 | -383.778048 | -383.777103 | -383.818036 | 28.278 | CC1CCC(=O)C1=O | CC1CCC(=O)C1=O | true | CC1CCC(C)C1C | O=C1CCCC1=O | 112.128 | 28.412 | 0.5545 | 2 | 0 |
118,343 | 2.38666 | 0.93013 | 0.82092 | 3.7739 | 87.21 | -0.2373 | 0.0324 | 0.2697 | 1,591.8732 | 0.215635 | -405.587373 | -405.576201 | -405.575256 | -405.62401 | 40.2 | CCCN(C=O)C(C)C | CCCN(C=O)C(C)C | true | CCCC(CC)C(C)C | 129.203 | 38.197 | 1.2632 | 1 | 0 | |
9,274 | 6.70684 | 0.77626 | 0.72647 | 1.5895 | 70.39 | -0.2576 | 0.0515 | 0.3091 | 1,507.7698 | 0.151327 | -384.901545 | -384.892097 | -384.891152 | -384.936052 | 34.053 | OCC(O)CCC#C | C#CCCC(O)CO | false | CCCCC(C)CC | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
109,643 | 2.93732 | 1.0702 | 0.99525 | 2.8541 | 70.15 | -0.2675 | 0.0083 | 0.2758 | 1,233.6818 | 0.135894 | -455.12323 | -455.114024 | -455.11308 | -455.157168 | 34.104 | NC1(C#N)C(O)C1CO | N#CC1(N)C(O)C1CO | false | CCC1C(C)C1(C)CC | C1CC1 | 128.131 | 29.114 | -1.80952 | 4 | 3 |
69,066 | 2.60263 | 1.67579 | 1.26258 | 2.4879 | 75.05 | -0.2447 | -0.0048 | 0.2399 | 1,006.8097 | 0.124865 | -396.944217 | -396.936149 | -396.935205 | -396.976535 | 30.647 | CC12CC1(NC=N2)C#N | CC12CC1(C#N)NC=N2 | false | CCC12CCCC1(C)C2 | C1=NC2CC2N1 | 121.143 | 32.9937 | 0.04268 | 3 | 1 |
21,873 | 7.17222 | 1.38568 | 1.16131 | 6.1473 | 55.04 | -0.2709 | -0.0424 | 0.2285 | 905.0196 | 0.062973 | -409.676885 | -409.670668 | -409.669724 | -409.707329 | 22.463 | OC1=NC(=NN1)C#N | N#Cc1n[nH]c(O)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 110.076 | 22.7625 | -0.61802 | 4 | 2 |
109,681 | 2.76069 | 0.95634 | 0.89866 | 1.8921 | 82.79 | -0.2409 | 0.0712 | 0.3121 | 1,464.217 | 0.203001 | -425.409348 | -425.398162 | -425.397218 | -425.445612 | 40.602 | CCC1C(O)C1(C)CO | CCC1C(O)C1(C)CO | true | CCC1C(C)C1(C)CC | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
71,977 | 2.83512 | 1.70896 | 1.24388 | 5.0871 | 74.42 | -0.2289 | 0.012 | 0.2409 | 990.9542 | 0.126126 | -396.861675 | -396.854239 | -396.853295 | -396.893291 | 29.466 | NC12CC3NC1(C#N)C23 | N#CC12NC3CC1(N)C32 | false | CCC12CC3CC1(C)C32 | C1C2NC3C1C23 | 121.143 | 30.2931 | -1.04842 | 3 | 2 |
78,551 | 2.60127 | 1.5633 | 1.19623 | 1.7612 | 76.13 | -0.2235 | 0.0692 | 0.2926 | 1,100.2867 | 0.157373 | -422.967108 | -422.958548 | -422.957604 | -422.999793 | 33.612 | CC12OC3(CC3)C1C2O | CC12OC3(CC3)C1C2O | true | CC1C2C3(CC3)CC12C | C1C2OC3(CC3)C12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
15,159 | 6.06327 | 0.72086 | 0.6897 | 0.1239 | 84.59 | -0.2394 | 0.0596 | 0.299 | 1,714.6909 | 0.176044 | -311.836839 | -311.827391 | -311.826446 | -311.873224 | 33.321 | CCC#CCC1CC1 | CCC#CCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
125,523 | 4.28589 | 1.15429 | 0.91454 | 3.6797 | 70.68 | -0.2677 | -0.036 | 0.2317 | 1,221.4525 | 0.113279 | -450.176165 | -450.167587 | -450.166643 | -450.210318 | 30.048 | CC1=NN(N=C1)C(N)=O | Cc1cnn(C(N)=O)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]n1 | 126.119 | 29.7404 | -0.48668 | 4 | 1 |
120,148 | 2.93283 | 1.06075 | 0.94213 | 2.757 | 75.9 | -0.2356 | 0.0556 | 0.2912 | 1,337.9319 | 0.170061 | -440.210903 | -440.201596 | -440.200651 | -440.245743 | 33.893 | COCC1C2C(O)CN12 | COCC1C2C(O)CN12 | true | CCCC1C2CC(C)C12 | C1CN2CC12 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
36,125 | 4.1208 | 1.13726 | 1.00589 | 4.6759 | 72.78 | -0.2604 | -0.0129 | 0.2475 | 1,160.4595 | 0.124525 | -400.7519 | -400.744218 | -400.743274 | -400.7846 | 29.016 | N#CCC12CC=CC1O2 | N#CCC12CC=CC1O2 | true | CCCC12CCCC1C2 | C1=CC2OC2C1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
67,787 | 2.71428 | 2.38593 | 1.65037 | 1.1996 | 74.25 | -0.231 | 0.0079 | 0.2389 | 838.8901 | 0.137775 | -384.6347 | -384.628464 | -384.62752 | -384.664685 | 27.389 | OC12C=CC3C4C(C14)C23 | OC12C=CC3C4C(C31)C42 | false | CC12CCC3C4C(C31)C42 | C1=CC2C3C1C1C2C31 | 120.151 | 31.5398 | 0.4091 | 1 | 1 |
130,728 | 3.83359 | 1.30594 | 0.9741 | 2.032 | 70.19 | -0.2688 | -0.1162 | 0.1526 | 1,082.289 | 0.065825 | -447.683838 | -447.676712 | -447.675768 | -447.71587 | 25.786 | O=C1NN=NC(=N1)C#C | C#Cc1nn[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnn[nH]1 | 122.087 | 28.3827 | -1.4588 | 4 | 1 |
129,019 | 4.15766 | 1.71437 | 1.21385 | 1.2195 | 76.17 | -0.2335 | -0.0846 | 0.1489 | 916.561 | 0.093824 | -411.796001 | -411.790246 | -411.789302 | -411.826057 | 22.978 | N1N=NC=C2C=CN=C12 | c1cc2cnn[nH]c-2n1 | false | C1CCC2CCCC2C1 | c1cc2cnn[nH]c-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
112,286 | 2.71888 | 1.12398 | 0.86755 | 2.0757 | 64.42 | -0.2808 | -0.0067 | 0.2741 | 1,300.456 | 0.135299 | -496.111695 | -496.102662 | -496.101718 | -496.146126 | 32.256 | OCC1OC(=O)C1CO | O=C1OC(CO)C1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 132.115 | 27.5416 | -1.4874 | 4 | 2 |
74,941 | 3.2765 | 1.56613 | 1.40322 | 0.2924 | 87.17 | -0.2182 | 0.0271 | 0.2453 | 1,032.286 | 0.186104 | -349.95565 | -349.948649 | -349.947705 | -349.986624 | 29.848 | CC1=CC2CC3CC2C13 | CC1=CC2CC3CC2C13 | true | CC1CC2CC3CC2C13 | C1=CC2C3CC1C2C3 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
72,303 | 2.28383 | 1.95662 | 1.54188 | 3.6329 | 77.61 | -0.2187 | -0.0468 | 0.1719 | 955.6134 | 0.147347 | -397.986913 | -397.978863 | -397.977919 | -398.018757 | 31.982 | CC12C3NC1=NCC23N | CC12C3=NCC1(N)C2N3 | false | CC12CCC3CC1C32C | C1N=C2NC3C1C23 | 123.159 | 34.2511 | -0.9123 | 3 | 2 |
125,017 | 2.3986 | 1.87775 | 1.06113 | 7.5358 | 74.48 | -0.2132 | -0.0459 | 0.1673 | 1,060.5704 | 0.113469 | -450.131188 | -450.12298 | -450.122036 | -450.164066 | 30.463 | CC1=C(N)C(=O)N=NN1 | Cc1[nH]nnc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cc[nH]nn1 | 126.119 | 31.8021 | -0.94448 | 4 | 2 |
133,647 | 4.63553 | 0.62971 | 0.61897 | 1.9547 | 52.64 | -0.2689 | -0.0391 | 0.2298 | 1,679.7094 | 0.094012 | -605.320525 | -605.311179 | -605.310235 | -605.357031 | 30.679 | FC(F)(F)COCC=O | O=CCOCC(F)(F)F | false | CCCCCC(C)(C)C | 142.076 | 22.938 | 0.7642 | 2 | 0 | |
80,441 | 2.76275 | 1.4547 | 1.15153 | 3.6658 | 68.77 | -0.2465 | -0.0326 | 0.2139 | 1,071.5151 | 0.134458 | -458.931478 | -458.923192 | -458.922248 | -458.964136 | 31.999 | OC1C2CC(O)(C=O)C12 | O=CC1(O)CC2C(O)C21 | false | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
83,612 | 2.36544 | 1.8678 | 1.24032 | 1.6348 | 81.94 | -0.2263 | 0.0758 | 0.3021 | 1,078.4863 | 0.183501 | -387.043705 | -387.035766 | -387.034822 | -387.075989 | 31.779 | CC1C2CCC22OCC12 | CC1C2CCC23OCC13 | false | CC1C2CCC23CCC13 | C1CC23OCC2CC13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
7,047 | 3.08647 | 0.94689 | 0.75448 | 2.1773 | 78.33 | -0.2445 | 0.0199 | 0.2644 | 1,516.462 | 0.126764 | -346.546138 | -346.535816 | -346.534872 | -346.584043 | 33.6 | CC#CC(O)C#CC | CC#CC(O)C#CC | true | CCCC(C)CCC | 108.14 | 32.9068 | 0.3939 | 1 | 1 | |
54,462 | 3.4036 | 1.36805 | 1.12445 | 3.4185 | 76.24 | -0.2175 | 0.0222 | 0.2397 | 1,098.9964 | 0.148238 | -401.914128 | -401.906199 | -401.905255 | -401.94653 | 31.641 | NC(=O)C12CC1C1CC21 | NC(=O)C12CC1C1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1C1CC21 | 123.155 | 31.3314 | 0.1277 | 1 | 1 |
102,293 | 1.7782 | 1.1312 | 0.83207 | 4.569 | 83.59 | -0.2298 | 0.0338 | 0.2636 | 1,515.8279 | 0.193428 | -400.531314 | -400.520325 | -400.519381 | -400.567899 | 39.464 | CC(C)NC(CN)C#N | CC(C)NC(C#N)CN | false | CCC(CC)CC(C)C | 127.191 | 36.7271 | -0.16472 | 3 | 2 | |
16,760 | 5.29163 | 1.37888 | 1.19467 | 2.8086 | 65.88 | -0.2332 | 0.0081 | 0.2413 | 992.6878 | 0.130373 | -383.719112 | -383.711766 | -383.710822 | -383.750925 | 27.372 | OCC1=CC2OC2C1 | OCC1=CC2OC2C1 | true | CCC1CC2CC2C1 | C1=CC2OC2C1 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
25,915 | 4.1244 | 1.09626 | 0.8794 | 10.0492 | 90.56 | -0.1482 | -0.0391 | 0.1091 | 1,250.1727 | 0.124506 | -434.060449 | -434.051995 | -434.051051 | -434.093058 | 33.124 | NC(=[NH2+])N1C=CC([O-])=C1 | NC(=[NH2+])n1ccc([O-])c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 125.131 | 30.3958 | -2.5164 | 2 | 2 |
67,220 | 2.63289 | 1.67701 | 1.29329 | 1.8599 | 81.78 | -0.2237 | 0.0836 | 0.3073 | 1,079.9921 | 0.180923 | -387.035766 | -387.026996 | -387.026052 | -387.068333 | 34.693 | CC12C3OC1C(C)(C)C23 | CC1(C)C2OC3C1C32C | false | CC1(C)C2CC3C1C32C | C1C2OC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
56,108 | 3.74355 | 1.0923 | 1.01775 | 4.4953 | 69.13 | -0.2656 | -0.0485 | 0.217 | 1,172.4113 | 0.11325 | -450.145747 | -450.137178 | -450.136234 | -450.179459 | 31.597 | NC(=[NH2+])C[N-]C(=O)C#N | N#CC(=O)[N-]CC(N)=[NH2+] | false | CCC(C)CCC(C)C | 126.119 | 29.9658 | -2.47342 | 2 | 2 | |
10,327 | 2.91525 | 1.65475 | 1.20051 | 3.1777 | 58.95 | -0.2424 | -0.033 | 0.2094 | 994.1006 | 0.116085 | -436.963177 | -436.954173 | -436.953229 | -436.997284 | 30.798 | COC(C=O)C(N)=O | COC(C=O)C(N)=O | true | CCC(CC)C(C)C | 117.104 | 26.0554 | -1.3144 | 3 | 1 | |
126,138 | 4.69186 | 1.07846 | 0.8864 | 4.2612 | 64.64 | -0.3112 | -0.0985 | 0.2128 | 1,238.3971 | 0.099453 | -466.152249 | -466.144084 | -466.143139 | -466.186225 | 27.803 | CCC(=O)N1N=NN=N1 | CCC(=O)n1nnnn1 | false | CCC(C)C1CCCC1 | n1nn[nH]n1 | 127.107 | 26.5295 | -0.8817 | 6 | 0 |
60,141 | 3.23338 | 1.03812 | 0.97493 | 1.0187 | 86.11 | -0.2321 | 0.0853 | 0.3174 | 1,373.3744 | 0.204739 | -388.259343 | -388.24979 | -388.248846 | -388.294262 | 36.209 | CC(C)OC1C2CCC12 | CC(C)OC1C2CCC21 | false | CC(C)CC1C2CCC21 | C1CC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
68,649 | 2.5572 | 2.00805 | 1.55255 | 3.5675 | 67.74 | -0.2415 | -0.0182 | 0.2233 | 886.1327 | 0.126533 | -437.915248 | -437.908438 | -437.907493 | -437.945956 | 28.452 | OC12CC(NC1=O)C=C2 | O=C1NC2C=CC1(O)C2 | false | CC1CC2CCC1(C)C2 | O=C1NC2C=CC1C2 | 125.127 | 30.6375 | -0.8242 | 2 | 2 |
67,080 | 2.6918 | 1.56481 | 1.34659 | 4.1973 | 73.92 | -0.2583 | 0.0152 | 0.2736 | 990.7431 | 0.125159 | -400.707739 | -400.70036 | -400.699416 | -400.739376 | 29.169 | OC12C3CC1(CC23)C#N | N#CC12CC3C(C1)C32O | false | CCC12CC3C(C1)C32C | C1C2CC3C1C23 | 121.139 | 29.2098 | 0.28088 | 2 | 1 |
131,116 | 3.4174 | 1.17107 | 1.08649 | 2.4536 | 59.87 | -0.3166 | -0.062 | 0.2547 | 1,088.2052 | 0.077837 | -468.795687 | -468.78803 | -468.787086 | -468.829092 | 26.383 | OC(C#N)C1=NC=NO1 | N#CC(O)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 125.087 | 24.8708 | -0.37342 | 5 | 1 |
77,543 | 2.96493 | 1.2934 | 1.06417 | 1.0869 | 83.7 | -0.2488 | 0.0457 | 0.2945 | 1,175.8658 | 0.1575 | -385.813561 | -385.804641 | -385.803697 | -385.846578 | 35.002 | CC1C2(O)CC1(C2)C#C | C#CC12CC(O)(C1)C2C | false | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
13,567 | 3.66965 | 1.42074 | 1.22702 | 4.7265 | 66.17 | -0.234 | 0.0309 | 0.2649 | 1,016.9236 | 0.141097 | -400.995181 | -400.986559 | -400.985615 | -401.02843 | 30.826 | CN(C=O)C1CC1O | CN(C=O)C1CC1O | true | CCC(C)C1CC1C | C1CC1 | 115.132 | 28.2388 | -0.7922 | 2 | 1 |
11,803 | 3.47117 | 1.83595 | 1.38102 | 4.0475 | 65.02 | -0.2706 | 0.0107 | 0.2813 | 910.7197 | 0.12965 | -383.755219 | -383.747683 | -383.746738 | -383.786993 | 28.116 | CC1C(=O)OC11CC1 | CC1C(=O)OC12CC2 | false | CC1CC2(CC2)C1C | O=C1CC2(CC2)O1 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
46,110 | 4.28399 | 0.91534 | 0.854 | 1.6466 | 72.61 | -0.2528 | 0.0187 | 0.2715 | 1,328.9725 | 0.137869 | -418.073797 | -418.065485 | -418.064541 | -418.107471 | 30.415 | O=C1CC(CC#N)CN1 | N#CCC1CNC(=O)C1 | false | CCCC1CCC(C)C1 | O=C1CCCN1 | 124.143 | 31.3467 | 0.03618 | 2 | 1 |
111,690 | 2.49487 | 1.36383 | 1.19387 | 0.6399 | 82.5 | -0.2178 | 0.0837 | 0.3015 | 1,195.9645 | 0.194552 | -404.327867 | -404.318882 | -404.317938 | -404.361315 | 34.451 | CCN1C2COC(C)C12 | CCN1C2COC(C)C21 | false | CCC1C2CCC(C)C12 | C1OCC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
2,255 | 4.08646 | 3.11142 | 2.09071 | 1.5596 | 55.26 | -0.2443 | 0.0186 | 0.2629 | 626.2045 | 0.102641 | -340.59595 | -340.58981 | -340.588866 | -340.625606 | 23.52 | NC12CC1OC2=N | N=C1OC2CC12N | false | CC1CC2CC12C | N=C1OC2CC12 | 98.105 | 24.1351 | -0.53633 | 3 | 2 |
24,777 | 4.21869 | 1.3748 | 1.05074 | 8.2238 | 76.01 | -0.225 | -0.026 | 0.199 | 1,073.0405 | 0.11539 | -416.842963 | -416.83604 | -416.835096 | -416.874652 | 26.17 | O=C1C=C2CCN2C=N1 | O=c1cc2n(cn1)CC2 | false | CC1CCC2CCC2C1 | O=c1cc2n(cn1)CC2 | 122.127 | 32.201 | -0.2006 | 3 | 0 |
41,721 | 3.14624 | 1.68947 | 1.67035 | 1.5912 | 79.54 | -0.2304 | 0.0816 | 0.312 | 940.9278 | 0.188217 | -387.115081 | -387.108685 | -387.107741 | -387.145428 | 27.905 | C1CC2C3COC2C1C3 | C1OC2C3CCC2C1C3 | false | C1CC2C3CCC2C1C3 | C1OC2C3CCC2C1C3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
40,830 | 3.67966 | 1.03407 | 0.86563 | 1.6972 | 82.82 | -0.2415 | 0.083 | 0.3245 | 1,392.1112 | 0.196765 | -404.333083 | -404.324685 | -404.323741 | -404.366344 | 32.78 | C1NC1C1CCCCO1 | C1CCC(C2CN2)OC1 | false | C1CCC(C2CC2)CC1 | C1CCC(C2CN2)OC1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
56,369 | 2.08156 | 1.46044 | 1.25704 | 3.2428 | 69.26 | -0.3043 | -0.0169 | 0.2874 | 1,077.7318 | 0.110801 | -416.798798 | -416.789803 | -416.788859 | -416.832735 | 31.704 | CC(C#N)(C#N)C1CO1 | CC(C#N)(C#N)C1CO1 | true | CCC(C)(CC)C1CC1 | C1CO1 | 122.127 | 29.073 | 0.43866 | 3 | 0 |
39,845 | 2.92741 | 1.76378 | 1.38994 | 2.0182 | 71.46 | -0.2375 | 0.0603 | 0.2978 | 948.5854 | 0.138028 | -417.924756 | -417.917986 | -417.917042 | -417.955758 | 27.708 | C1NC11C2NC2C2OC12 | C1NC12C1NC1C1OC12 | false | C1C2C3CC3C3(CC3)C12 | C1NC12C1NC1C1OC12 | 124.143 | 30.1064 | -1.5502 | 3 | 2 |
52,855 | 1.83481 | 1.2168 | 0.82174 | 0.6757 | 90.38 | -0.2296 | 0.0481 | 0.2777 | 1,469.6775 | 0.155918 | -348.686313 | -348.67594 | -348.674996 | -348.723604 | 36.86 | CC#CC1(CC#C)CC1 | C#CCC1(C#CC)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
73,513 | 3.0174 | 1.73066 | 1.35325 | 1.3717 | 81.86 | -0.2104 | 0.0103 | 0.2208 | 997.6516 | 0.159646 | -385.836299 | -385.828703 | -385.827759 | -385.867817 | 30.847 | CC12OCC=C1C1CC21 | CC12OCC=C1C1CC12 | false | CC12CCCC1C1CC12 | C1=C2C3CC3C2OC1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
67,212 | 2.6644 | 1.68512 | 1.31052 | 2.3333 | 74.88 | -0.2315 | 0.0755 | 0.307 | 1,024.8569 | 0.15802 | -422.965209 | -422.95689 | -422.955946 | -422.997256 | 33.663 | CC1(O)C2C3CC1C23O | CC1(O)C2CC3C1C32O | false | CC1(C)C2CC3C1C32C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
22,111 | 3.08264 | 1.15054 | 1.02527 | 2.6051 | 72.63 | -0.2175 | -0.0093 | 0.2083 | 1,217.1253 | 0.146745 | -472.331082 | -472.321373 | -472.320429 | -472.366012 | 35.155 | NC(=[NH2+])CC(CO)=N[O-] | NC(=[NH2+])CC(CO)=N[O-] | true | CCC(CC)CC(C)C | 131.135 | 33.6246 | -2.5761 | 3 | 3 | |
10,217 | 3.23318 | 1.08997 | 0.86948 | 2.3036 | 64.82 | -0.2443 | -0.0217 | 0.2226 | 1,298.625 | 0.150778 | -422.070526 | -422.06058 | -422.059636 | -422.106143 | 33.545 | OCCC(CO)C=O | O=CC(CO)CCO | false | CCCC(CC)CC | 118.132 | 28.3426 | -0.8238 | 3 | 2 | |
124,243 | 2.66943 | 1.52646 | 0.98292 | 1.1526 | 70.28 | -0.264 | -0.0586 | 0.2054 | 1,140.1826 | 0.109964 | -453.960839 | -453.952034 | -453.95109 | -453.994997 | 30.603 | CC(=O)C1=C(C)ON=N1 | CC(=O)c1nnoc1C | false | CC(C)C1CCCC1C | c1conn1 | 126.115 | 29.0395 | 0.58062 | 4 | 0 |
21,115 | 3.7795 | 2.10563 | 1.37587 | 0.018 | 60.61 | -0.2422 | -0.0223 | 0.2199 | 858.9819 | 0.107581 | -412.046267 | -412.038415 | -412.037471 | -412.079037 | 26.4 | CN1N=NN(C)C1=O | Cn1nnn(C)c1=O | false | CC1CCC(C)C1C | O=c1[nH]nn[nH]1 | 114.108 | 26.244 | -1.4862 | 5 | 0 |
43,806 | 2.46229 | 1.69952 | 1.1896 | 3.016 | 70.12 | -0.2687 | -0.0057 | 0.263 | 1,041.6749 | 0.124121 | -437.86132 | -437.853618 | -437.852674 | -437.893583 | 29.273 | O=C1OC2(CC2)C11CN1 | O=C1OC2(CC2)C12CN2 | false | CC1CC2(CC2)C12CC2 | O=C1OC2(CC2)C12CN2 | 125.127 | 28.7907 | -0.5822 | 3 | 1 |
126,739 | 3.12802 | 1.1133 | 0.873 | 1.9682 | 79.8 | -0.2077 | 0.0319 | 0.2396 | 1,364.404 | 0.159883 | -419.227054 | -419.217941 | -419.216997 | -419.261636 | 32.83 | CCN1C=CC(OC)=N1 | CCn1ccc(OC)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 126.159 | 34.453 | 0.9116 | 3 | 0 |
46,213 | 3.00452 | 1.55263 | 1.22617 | 3.4697 | 76.82 | -0.2346 | 0.0344 | 0.269 | 1,045.6369 | 0.148795 | -401.936696 | -401.928725 | -401.927781 | -401.969801 | 29.972 | O=C1NCC11C2CCC12 | O=C1NCC12C1CCC12 | false | CC1CCC12C1CCC12 | O=C1NCC12C1CCC12 | 123.155 | 31.6567 | 0.1424 | 1 | 1 |
16,886 | 3.75258 | 1.76658 | 1.38664 | 0.2973 | 81.04 | -0.2126 | 0.0294 | 0.242 | 968.4947 | 0.179311 | -311.883386 | -311.876003 | -311.875058 | -311.914539 | 29.693 | CC1=CC2CC2CC1 | CC1=CC2CC2CC1 | true | CC1CCC2CC2C1 | C1=CC2CC2CC1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
128,235 | 2.73724 | 1.49411 | 0.97305 | 3.2374 | 85.44 | -0.1767 | -0.0175 | 0.1591 | 1,174.9451 | 0.138548 | -414.195482 | -414.187092 | -414.186148 | -414.228698 | 31.379 | CNC1=CNN=CC1=N | CNc1c[nH]ncc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 124.147 | 33.9891 | -0.06913 | 3 | 3 |
62,558 | 1.83759 | 1.60491 | 1.58468 | 2.3756 | 78.81 | -0.2168 | 0.0595 | 0.2763 | 1,084.0088 | 0.179413 | -424.193901 | -424.183729 | -424.182785 | -424.228235 | 38.33 | CC1(C)C2(O)CCC12O | CC1(C)C2(O)CCC12O | true | CC1(C)C2(C)CCC12C | C1CC2CC12 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
38,015 | 3.54888 | 2.21294 | 1.83522 | 2.1982 | 72.51 | -0.2063 | -0.0542 | 0.152 | 773.3594 | 0.127001 | -396.761668 | -396.7561 | -396.755156 | -396.791122 | 24.537 | C1C2N=C3NC4C2N1C34 | C1C2N=C3NC4C3N1C24 | false | C1C2CC3C2C2CC1C32 | C1C2N=C3NC4C3N1C24 | 121.143 | 32.4287 | -1.1947 | 3 | 1 |
44,946 | 2.59915 | 1.79976 | 1.5864 | 2.5067 | 71.1 | -0.2634 | 0.0225 | 0.2859 | 934.0239 | 0.151495 | -439.122132 | -439.115312 | -439.114368 | -439.153167 | 27.844 | N=C1OC2CCCC1O2 | N=C1OC2CCCC1O2 | true | CC1CC2CCCC1C2 | N=C1OC2CCCC1O2 | 127.143 | 31.3237 | 0.88907 | 3 | 1 |
108,545 | 2.74284 | 1.64876 | 1.24655 | 1.9571 | 74.22 | -0.2388 | 0.0631 | 0.3019 | 1,034.3479 | 0.160838 | -422.972116 | -422.964652 | -422.963708 | -423.004013 | 29.928 | OCC12COC3C1CC23 | OCC12COC3C1CC32 | false | CCC12CCC3C1CC32 | C1OC2C3CC2C13 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
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