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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
54,550 | 2.98708 | 1.55707 | 1.21001 | 2.5942 | 80.39 | -0.2353 | -0.0177 | 0.2176 | 1,071.0501 | 0.158582 | -385.835819 | -385.827743 | -385.826799 | -385.869165 | 30.881 | CC(=O)C12CC3C1CC23 | CC(=O)C12CC3C1CC32 | false | CC(C)C12CC3C1CC32 | C1C2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
9,805 | 3.25363 | 1.60155 | 1.40555 | 3.6235 | 64.74 | -0.246 | -0.0331 | 0.2129 | 950.8542 | 0.140356 | -400.97818 | -400.969712 | -400.968768 | -401.01128 | 30.956 | CC1(CN1)C(O)C=O | CC1(C(O)C=O)CN1 | false | CCC(C)C1(C)CC1 | C1CN1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
101,885 | 5.89233 | 0.57954 | 0.54429 | 2.8489 | 75.35 | -0.2611 | 0.0203 | 0.2814 | 1,965.0562 | 0.155702 | -460.102873 | -460.092276 | -460.091332 | -460.139616 | 37.238 | OCC(O)COCC#C | C#CCOCC(O)CO | false | CCCCCC(C)CC | 130.143 | 32.7446 | -1.0106 | 3 | 2 | |
38,274 | 3.23147 | 1.72111 | 1.40812 | 0.91 | 70.84 | -0.2449 | 0.0654 | 0.3104 | 942.4985 | 0.151005 | -438.986805 | -438.980353 | -438.979409 | -439.017351 | 27.148 | C1N2CC11OCOCC21 | C1OCC2N3CC2(C3)O1 | false | C1CCC23CC(C2)C3C1 | C1OCC2N3CC2(C3)O1 | 127.143 | 29.996 | -0.5727 | 3 | 0 |
117,624 | 2.65543 | 0.75723 | 0.6772 | 1.6765 | 91.78 | -0.2465 | 0.0453 | 0.2918 | 1,831.9393 | 0.201505 | -388.277861 | -388.265825 | -388.264881 | -388.316828 | 42.225 | CCCC(C)(O)C#CC | CC#CC(C)(O)CCC | false | CCCC(C)(C)CCC | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
116,022 | 2.49316 | 1.44533 | 1.00363 | 3.9653 | 82.62 | -0.2319 | -0.0281 | 0.2038 | 1,228.1388 | 0.172533 | -403.201094 | -403.192318 | -403.191374 | -403.235021 | 32.742 | CCN1CCC=CC1=O | CCN1CCC=CC1=O | true | CCC1CCCCC1C | O=C1C=CCCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
47,040 | 2.69491 | 1.58402 | 1.33546 | 4.437 | 73.95 | -0.2574 | 0.0166 | 0.274 | 1,027.2211 | 0.161779 | -423.063978 | -423.056464 | -423.05552 | -423.09637 | 29.378 | O=C1CC2CCC2CO1 | O=C1CC2CCC2CO1 | true | CC1CCC2CCC2C1 | O=C1CC2CCC2CO1 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
3,303 | 5.87758 | 2.28841 | 1.99299 | 3.8892 | 57.43 | -0.2588 | 0.0065 | 0.2653 | 651.1199 | 0.103318 | -303.459637 | -303.453774 | -303.45283 | -303.48928 | 21.779 | N#CC1CC2CN12 | N#CC1CC2CN12 | true | CCC1CC2CC12 | C1CN2CC12 | 94.117 | 24.512 | -0.03352 | 2 | 0 |
33,037 | 4.61857 | 0.79863 | 0.71343 | 3.8529 | 80.28 | -0.1881 | 0.0346 | 0.2227 | 1,609.2864 | 0.159312 | -419.242193 | -419.232865 | -419.231921 | -419.277051 | 33.948 | CCCC1=COC(=N)N1 | CCCc1coc(=N)[nH]1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 126.159 | 32.9084 | 1.03967 | 2 | 2 |
36,222 | 3.62325 | 1.076 | 0.96147 | 1.5958 | 79.13 | -0.2424 | 0.0003 | 0.2427 | 1,249.5798 | 0.135131 | -384.643215 | -384.63515 | -384.634206 | -384.676306 | 30.804 | C#CCC1=CCC2OC12 | C#CCC1=CCC2OC12 | true | CCCC1CCC2CC12 | C1=CC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
33,412 | 2.0298 | 1.4966 | 0.91869 | 4.3234 | 80.28 | -0.2563 | 0.0282 | 0.2845 | 1,278.0074 | 0.15907 | -382.031851 | -382.022974 | -382.02203 | -382.066009 | 32.748 | N#CC(C1CC1)N1CC1 | N#CC(C1CC1)N1CC1 | true | CCC(C1CC1)C1CC1 | C1CC1CN1CC1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
85,971 | 2.57318 | 1.25235 | 1.01914 | 3.1189 | 77.94 | -0.2542 | 0.0763 | 0.3305 | 1,249.3893 | 0.181066 | -424.19167 | -424.182425 | -424.181481 | -424.225482 | 35.473 | CC1(CC(O)C1)C1CO1 | CC1(C2CO2)CC(O)C1 | false | CC1CC(C)(C2CC2)C1 | C1CC(C2CO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
27,716 | 3.03658 | 1.30332 | 0.91366 | 5.1506 | 75.61 | -0.193 | -0.001 | 0.192 | 1,182.4334 | 0.103575 | -429.111057 | -429.102686 | -429.101742 | -429.14374 | 31.255 | NC1=NC(N)=C(N1)C#N | N#Cc1[nH]c(N)nc1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 123.119 | 32.1275 | -0.55422 | 4 | 3 |
93,885 | 1.90428 | 1.65524 | 1.03125 | 4.1814 | 78.08 | -0.2382 | -0.0146 | 0.2236 | 1,218.3472 | 0.181686 | -424.247268 | -424.237578 | -424.236634 | -424.282213 | 35.488 | CC1CCC(O)C1C=O | CC1CCC(O)C1C=O | true | CCC1C(C)CCC1C | C1CCCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
57,126 | 3.61801 | 0.78791 | 0.66625 | 3.2721 | 84.36 | -0.2408 | -0.0303 | 0.2105 | 1,592.3784 | 0.110816 | -416.776736 | -416.76691 | -416.765966 | -416.812051 | 35.236 | NC(C#CC#C)C(N)=O | C#CC#CC(N)C(N)=O | false | CCCCC(C)C(C)C | 122.127 | 33.7788 | -1.5644 | 2 | 2 | |
101,105 | 3.12327 | 1.13309 | 0.99163 | 1.0586 | 86.85 | -0.2483 | 0.0846 | 0.333 | 1,325.7663 | 0.205125 | -388.235228 | -388.225808 | -388.224864 | -388.269917 | 35.588 | COC(C)C12CC(C1)C2 | COC(C)C12CC(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
96,773 | 2.95549 | 1.27433 | 1.07396 | 4.0394 | 79.91 | -0.2344 | 0.0059 | 0.2403 | 1,205.2146 | 0.157323 | -419.160299 | -419.150817 | -419.149873 | -419.194294 | 34.822 | CN=C1C(O)C2(C)CN12 | CN=C1C(O)C2(C)CN12 | true | CCC1C(C)C2(C)CC12 | N=C1CC2CN12 | 126.159 | 34.4768 | -0.5365 | 2 | 1 |
96,394 | 2.0442 | 1.63631 | 1.17577 | 3.1455 | 78.18 | -0.2585 | 0.0303 | 0.2888 | 1,134.7536 | 0.172626 | -403.179874 | -403.171272 | -403.170327 | -403.2129 | 32.804 | CC1COCCC1C#N | CC1COCCC1C#N | true | CCC1CCCCC1C | C1CCOCC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
72,471 | 2.58335 | 1.79561 | 1.44189 | 1.4272 | 82.52 | -0.2342 | 0.0225 | 0.2566 | 1,012.4887 | 0.185104 | -387.116319 | -387.108725 | -387.10778 | -387.147715 | 31.537 | CC12COC(C1)CC=C2 | CC12C=CCC(C1)OC2 | false | CC12CCCC(CC1)C2 | C1=CC2COC(C1)C2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
33,138 | 3.07033 | 1.02707 | 0.78088 | 0.7257 | 83.17 | -0.195 | 0.0565 | 0.2516 | 1,479.1951 | 0.170558 | -403.176945 | -403.167199 | -403.166255 | -403.212418 | 34.819 | COCC1=CNC=C1C | COCc1c[nH]cc1C | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.171 | 36.2427 | 1.46952 | 1 | 1 |
74,611 | 3.39304 | 1.53094 | 1.28749 | 1.5066 | 80.83 | -0.2119 | 0.0244 | 0.2363 | 1,038.7779 | 0.160879 | -385.868885 | -385.861678 | -385.860734 | -385.900185 | 29.581 | CC1=CC2C3OC(C1)C23 | CC1=CC2C3OC(C1)C23 | true | CC1CC2CC3C(C1)C23 | C1=CC2C3OC(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
66,643 | 3.3178 | 1.85236 | 1.70249 | 0.1794 | 73.05 | -0.222 | 0.0753 | 0.2973 | 863.7765 | 0.151107 | -401.904897 | -401.898743 | -401.897799 | -401.934921 | 27.024 | OC12C3C1N1CC3CC21 | OC12C3C4CC1N(C4)C32 | false | CC12C3CC4CC3C1C42 | C1C2CN3C1C1C2C13 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
47,354 | 2.57438 | 1.41916 | 1.15499 | 3.6823 | 75.8 | -0.2247 | 0.0285 | 0.2532 | 1,105.657 | 0.137453 | -417.98918 | -417.980958 | -417.980014 | -418.022296 | 31.313 | N=C1NC(CCO1)C#C | C#CC1CCOC(=N)N1 | false | CCC1CCCC(C)C1 | N=C1NCCCO1 | 124.143 | 34.0524 | -0.06713 | 2 | 2 |
60,981 | 3.27458 | 0.93568 | 0.85898 | 3.4102 | 73.57 | -0.2545 | -0.0363 | 0.2182 | 1,390.0228 | 0.155539 | -460.152612 | -460.142704 | -460.14176 | -460.18766 | 36.404 | CC1(O)CC1C(O)C=O | CC1(O)CC1C(O)C=O | true | CCC(C)C1CC1(C)C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
45,426 | 2.62634 | 1.76082 | 1.7286 | 2.91 | 68.27 | -0.2347 | 0.0242 | 0.2589 | 897.6871 | 0.140127 | -455.151177 | -455.144356 | -455.143412 | -455.182383 | 27.234 | N=C1OC2CNC1CO2 | N=C1OC2CNC1CO2 | true | CC1CC2CCC1CC2 | N=C1OC2CNC1CO2 | 128.131 | 30.3424 | -0.69163 | 4 | 2 |
128,980 | 4.01727 | 1.78623 | 1.23645 | 5.8296 | 74.68 | -0.2441 | -0.0715 | 0.1726 | 904.7312 | 0.095141 | -411.83192 | -411.826301 | -411.825357 | -411.86183 | 22.565 | N1C=CC2=NC=NC2=N1 | c1nc2cc[nH]nc-2n1 | false | C1CCC2CCCC2C1 | c1nc2cc[nH]nc-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
12,730 | 2.52248 | 2.24304 | 1.8848 | 1.3861 | 66.87 | -0.2459 | 0.0693 | 0.3152 | 837.0259 | 0.153474 | -384.904204 | -384.896482 | -384.895538 | -384.936345 | 29.509 | CC12COC1CC2O | CC12COC1CC2O | true | CC1CC2CCC12C | C1CC2OCC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
107,460 | 2.07775 | 1.6968 | 1.29215 | 2.4515 | 78.12 | -0.241 | 0.0611 | 0.3021 | 1,098.7124 | 0.181503 | -424.194533 | -424.185271 | -424.184327 | -424.227965 | 36.285 | CC1(O)CC2CC12CO | CC1(O)CC2CC21CO | false | CCC12CC1CC2(C)C | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
25,368 | 3.98462 | 1.07413 | 0.84606 | 4.0054 | 84.75 | -0.2384 | -0.0742 | 0.1642 | 1,257.739 | 0.088291 | -419.436021 | -419.428402 | -419.427458 | -419.468469 | 27.925 | O=CC1=CC=C(O1)C#C | C#Cc1ccc(C=O)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 120.107 | 32.0305 | 1.0734 | 2 | 0 |
125,393 | 3.34202 | 1.82473 | 1.18901 | 3.8443 | 68.11 | -0.2414 | -0.0047 | 0.2367 | 962.3866 | 0.103905 | -432.894711 | -432.888004 | -432.88706 | -432.925892 | 25.258 | CC1=COC2=NC=NN12 | Cc1coc2ncnn12 | false | CC1CCC2CCCC12 | c1nc2occn2n1 | 123.115 | 29.99 | 0.63072 | 4 | 0 |
127,594 | 3.08206 | 1.34269 | 0.96753 | 1.6467 | 71.83 | -0.2097 | 0.0364 | 0.2461 | 1,187.3796 | 0.137184 | -455.1614 | -455.152632 | -455.151688 | -455.195411 | 31.655 | CN1N=CC(CO)=C1O | Cn1ncc(CO)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
103,696 | 2.26946 | 1.35801 | 0.9865 | 2.3811 | 82.86 | -0.2343 | 0.0369 | 0.2712 | 1,261.2097 | 0.167257 | -403.089764 | -403.079134 | -403.07819 | -403.124922 | 39.024 | CC1(CO)NC1(C)C#C | C#CC1(C)NC1(C)CO | false | CCC1(C)CC1(C)CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
71,647 | 3.09519 | 1.88783 | 1.62604 | 1.5569 | 80.51 | -0.2044 | 0.08 | 0.2844 | 920.1798 | 0.173666 | -365.961397 | -365.954659 | -365.953714 | -365.991928 | 28.984 | CC12CN3C4C(C1)C4C23 | CC12CC3C4C3N(C1)C42 | false | CC12CC3C4C(C1)C2C34 | C1C2CN3C2C2C1C23 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
115,634 | 2.33135 | 1.3037 | 1.01256 | 2.0549 | 79.95 | -0.2245 | 0.0692 | 0.2937 | 1,288.8453 | 0.180273 | -424.180497 | -424.170787 | -424.169843 | -424.215461 | 35.339 | COC1COC11CC1C | COC1COC12CC2C | false | CCC1CCC12CC2C | C1CC2(CC2)O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
120,244 | 3.14426 | 1.02918 | 0.85491 | 2.9412 | 73.84 | -0.2398 | -0.0209 | 0.2189 | 1,369.1379 | 0.146425 | -439.035186 | -439.026331 | -439.025387 | -439.069664 | 31.739 | COCC1C2NC2C1=O | COCC1C(=O)C2NC12 | false | CCCC1C(C)C2CC12 | O=C1CC2NC12 | 127.143 | 31.0847 | -0.8279 | 3 | 1 |
45,053 | 2.60312 | 1.85073 | 1.26555 | 1.3961 | 68.99 | -0.2555 | -0.0356 | 0.2199 | 975.4849 | 0.125123 | -437.868353 | -437.861119 | -437.860175 | -437.9002 | 27.985 | O=C1CC2OC2C11CN1 | O=C1CC2OC2C12CN2 | false | CC1CC2CC2C12CC2 | O=C1CC2OC2C12CN2 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
32,982 | 2.71973 | 1.32419 | 1.05273 | 2.7059 | 78.25 | -0.219 | 0.0206 | 0.2395 | 1,199.9738 | 0.160205 | -419.233325 | -419.224189 | -419.223245 | -419.267774 | 32.521 | COCC1=NC=CN1C | COCc1nccn1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.159 | 33.921 | 0.5665 | 3 | 0 |
1,567 | 6.26736 | 1.16008 | 1.04503 | 0.9803 | 72.02 | -0.2504 | 0.0863 | 0.3367 | 1,196.148 | 0.192734 | -312.119596 | -312.110095 | -312.109151 | -312.153779 | 33.142 | CCC(C)COC | CCC(C)COC | true | CCCC(C)CC | 102.177 | 31.331 | 1.6789 | 1 | 0 | |
75,277 | 3.01687 | 1.42989 | 1.1358 | 3.7697 | 77.62 | -0.2424 | 0.0103 | 0.2527 | 1,106.594 | 0.148964 | -401.991661 | -401.983717 | -401.982773 | -402.024167 | 30.481 | CC1=CCC2C1NC2=O | CC1=CCC2C(=O)NC12 | false | CC1CC2C(C)CCC12 | O=C1NC2C=CCC12 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
81,043 | 2.57779 | 1.73105 | 1.30382 | 3.0668 | 70.29 | -0.2517 | 0.06 | 0.3117 | 1,007.178 | 0.160126 | -460.144639 | -460.13666 | -460.135716 | -460.176474 | 32.089 | OC1C2CC1(O)COC2 | OC1C2COCC1(O)C2 | false | CC1C2CCCC1(C)C2 | C1OCC2CC1C2 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
76,886 | 2.22048 | 1.79893 | 1.4645 | 1.6064 | 83.5 | -0.2352 | 0.0751 | 0.3103 | 1,057.9524 | 0.208534 | -388.309695 | -388.301519 | -388.300575 | -388.34186 | 33.474 | CC1C2COC(C2)C1C | CC1C2COC(C2)C1C | true | CC1C2CCC(C2)C1C | C1CC2CC1CO2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
96,200 | 2.18091 | 1.66544 | 0.99995 | 1.2172 | 77.9 | -0.2373 | 0.0172 | 0.2545 | 1,218.2807 | 0.170514 | -440.306703 | -440.297663 | -440.296718 | -440.340402 | 33.813 | CC1OCCN=C(C)O1 | CC1=NCCOC(C)O1 | false | CC1CCCCC(C)C1 | C1=NCCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
96,261 | 2.49254 | 1.47036 | 1.03766 | 1.9921 | 75.73 | -0.2542 | 0.0045 | 0.2587 | 1,170.4514 | 0.172477 | -440.278932 | -440.270448 | -440.269504 | -440.311752 | 32.842 | OC1CCCN=COC1 | OC1CCCN=COC1 | true | CC1CCCCCCC1 | C1=NCCCCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
88 | 6.57648 | 5.31603 | 3.98453 | 1.3822 | 45.85 | -0.2494 | 0.0776 | 0.327 | 401.4888 | 0.113237 | -232.33341 | -232.327734 | -232.32679 | -232.36147 | 21.17 | CC1(O)CC1 | CC1(O)CC1 | true | CC1(C)CC1 | C1CC1 | 72.107 | 19.8578 | 0.5312 | 1 | 1 |
48,340 | 2.1603 | 1.46223 | 1.02808 | 1.5933 | 67.82 | -0.2749 | -0.066 | 0.2089 | 1,124.8928 | 0.09805 | -436.708915 | -436.700388 | -436.699444 | -436.743424 | 29.948 | O=CC1(CC(=O)C1)C#N | N#CC1(C=O)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 123.111 | 28.351 | 0.05818 | 3 | 0 |
5,595 | 3.47564 | 1.83231 | 1.26371 | 1.7468 | 67.86 | -0.1803 | 0.0477 | 0.228 | 934.8397 | 0.132729 | -379.947449 | -379.9397 | -379.938756 | -379.97931 | 29.432 | NC1=C(CO)C=CN1 | Nc1[nH]ccc1CO | false | CCC1CCCC1C | c1cc[nH]c1 | 112.132 | 31.1279 | 0.0892 | 2 | 3 |
78,860 | 2.81096 | 1.79666 | 1.37918 | 2.602 | 78.53 | -0.2313 | 0.0741 | 0.3054 | 987.1219 | 0.160556 | -381.971678 | -381.964308 | -381.963364 | -382.003048 | 30.109 | CC1C2C3C(N13)C21CN1 | CC1C2C3C(N13)C21CN1 | true | CC1C2C3C1C1(CC1)C23 | C1C2C3C(N13)C21CN1 | 122.171 | 33.1007 | -0.5869 | 2 | 1 |
104,287 | 2.16412 | 1.33566 | 1.07244 | 4.0156 | 79.49 | -0.2388 | -0.0126 | 0.2262 | 1,248.1964 | 0.179603 | -424.218178 | -424.208175 | -424.207231 | -424.253345 | 36.338 | COC1(C)CCC1C=O | COC1(C)CCC1C=O | true | CCC1CCC1(C)CC | C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
62,748 | 2.53741 | 1.54836 | 1.28433 | 2.4115 | 65.67 | -0.2356 | -0.0036 | 0.232 | 1,017.5372 | 0.122266 | -475.003604 | -474.99498 | -474.994036 | -475.036242 | 32.989 | CC1(O)C2NC(=O)C12O | CC1(O)C2NC(=O)C21O | false | CC1CC2C(C)(C)C12C | O=C1NC2CC12 | 129.115 | 27.5043 | -2.0195 | 3 | 3 |
34,785 | 2.27393 | 1.58676 | 1.10667 | 0.6615 | 86.75 | -0.2497 | 0.0252 | 0.2749 | 1,122.3602 | 0.134773 | -347.437211 | -347.429126 | -347.428181 | -347.469629 | 32.11 | C#CC1C2CC1(C2)C#C | C#CC1C2CC1(C#C)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 116.163 | 36.313 | 1.279 | 0 | 0 |
66,040 | 2.43181 | 1.35015 | 1.13295 | 3.5216 | 70.5 | -0.2681 | -0.0163 | 0.2517 | 1,102.6901 | 0.113411 | -412.972455 | -412.963822 | -412.962877 | -413.005866 | 31.197 | NC1(CNC1C#N)C#N | N#CC1NCC1(N)C#N | false | CCC1CCC1(C)CC | C1CNC1 | 122.131 | 29.9351 | -1.29714 | 4 | 2 |
67,370 | 2.1738 | 1.88252 | 1.87198 | 0.2384 | 86.05 | -0.2264 | 0.0224 | 0.2487 | 961.4369 | 0.184853 | -349.948189 | -349.940814 | -349.93987 | -349.97937 | 30.914 | CC12C3CC1C=CC2C3 | CC12C3C=CC1CC2C3 | false | CC12C3CCC1CC2C3 | C1=CC2CC3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
30,420 | 3.09952 | 1.44556 | 0.99182 | 1.0866 | 66.13 | -0.281 | -0.0656 | 0.2154 | 1,104.4254 | 0.088624 | -489.932555 | -489.924696 | -489.923752 | -489.966265 | 27.047 | CN=C1OC(=O)OC=N1 | CN=c1ncoc(=O)o1 | false | CCC1CCCC(C)C1 | N=c1ncoc(=O)o1 | 128.087 | 26.526 | -0.8417 | 5 | 0 |
44,145 | 3.48761 | 1.10055 | 1.03283 | 2.6075 | 77.21 | -0.2403 | -0.0236 | 0.2167 | 1,219.3956 | 0.147801 | -401.899576 | -401.891747 | -401.890802 | -401.932549 | 30.146 | O=C1CN2C(C3CC3)C12 | O=C1CN2C1C2C1CC1 | false | CC1CC2C1C2C1CC1 | O=C1CN2C1C2C1CC1 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
29,073 | 2.67774 | 1.73515 | 1.05289 | 2.5525 | 84.12 | -0.2175 | -0.066 | 0.1515 | 1,064.3715 | 0.115733 | -416.840842 | -416.833671 | -416.832727 | -416.873083 | 27.714 | OC1=NC=CC=CC1=N | N=c1ccccnc1O | false | CC1CCCCCC1C | N=c1ccccnc1 | 122.127 | 31.7565 | 0.26667 | 3 | 2 |
56,978 | 2.84998 | 1.27008 | 0.98436 | 5.2992 | 79 | -0.245 | 0.0338 | 0.2788 | 1,224.4616 | 0.159727 | -382.038208 | -382.02957 | -382.028626 | -382.071819 | 32.318 | CC(C#N)C1CC2CN12 | CC(C#N)C1CC2CN21 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
41,401 | 2.51011 | 1.84346 | 1.28824 | 1.8237 | 80.86 | -0.2414 | 0.068 | 0.3094 | 1,044.827 | 0.185065 | -387.073737 | -387.066221 | -387.065277 | -387.105916 | 30.184 | C1CC23COC2CCC13 | C1CC2OCC23CCC13 | false | C1CC2CCC23CCC13 | C1CC2OCC23CCC13 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
55,502 | 3.45388 | 1.00797 | 0.78407 | 2.7459 | 69.17 | -0.2515 | -0.0587 | 0.1929 | 1,393.2254 | 0.12424 | -471.287439 | -471.27808 | -471.277136 | -471.322151 | 33.317 | CC(=N)NC(=O)C(N)=O | CC(=N)NC(=O)C(N)=O | true | CC(C)CC(C)C(C)C | 129.119 | 30.7378 | -1.41493 | 3 | 3 | |
72,051 | 2.42454 | 1.71621 | 1.30704 | 4.9909 | 78.6 | -0.2493 | -0.0014 | 0.248 | 1,020.7633 | 0.137051 | -380.814778 | -380.807141 | -380.806196 | -380.846784 | 29.5 | CC12CN3CC1C23C#N | CC12CN3CC1C32C#N | false | CCC12C3CC1C2(C)C3 | C1C2C3CN1C23 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
59,545 | 2.41819 | 1.28881 | 1.01232 | 0.2517 | 92.6 | -0.2396 | 0.0824 | 0.322 | 1,338.1816 | 0.228048 | -352.343181 | -352.333148 | -352.332204 | -352.377596 | 38.919 | CC(C)C1CC2CC12C | CC(C)C1CC2CC21C | false | CC(C)C1CC2CC21C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
77,195 | 3.56216 | 1.04491 | 0.89869 | 1.6237 | 74.27 | -0.2806 | -0.0198 | 0.2608 | 1,259.1386 | 0.124765 | -396.931792 | -396.923088 | -396.922144 | -396.965609 | 31.145 | CC1C(NC1C#N)C#N | CC1C(C#N)NC1C#N | false | CCC1CC(CC)C1C | C1CNC1 | 121.143 | 31.1017 | 0.01006 | 3 | 1 |
7,890 | 3.49866 | 1.81481 | 1.27942 | 2.978 | 66.76 | -0.2407 | -0.008 | 0.2327 | 953.2011 | 0.130729 | -379.990467 | -379.982543 | -379.981598 | -380.022653 | 28.895 | CC1N=C(C)NC1=O | CC1=NC(C)C(=O)N1 | false | CC1CC(C)C(C)C1 | O=C1CN=CN1 | 112.132 | 30.7137 | -0.0769 | 2 | 1 |
103,337 | 2.78594 | 1.33937 | 1.09025 | 1.3691 | 86.62 | -0.2513 | 0.0733 | 0.3246 | 1,239.1874 | 0.205081 | -388.237863 | -388.228449 | -388.227505 | -388.271524 | 37.035 | CCC1(O)C2CC1C2C | CCC1(O)C2CC1C2C | true | CCC1(C)C2CC1C2C | C1C2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
114,017 | 2.2183 | 1.28794 | 0.88617 | 3.3617 | 73.16 | -0.2349 | -0.0124 | 0.2225 | 1,320.7643 | 0.155319 | -460.119686 | -460.109704 | -460.10876 | -460.156232 | 34.588 | COC1CC1OCC=O | COC1CC1OCC=O | true | CCCCC1CC1CC | C1CC1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
27,730 | 2.37161 | 1.45846 | 0.90816 | 2.4913 | 74.01 | -0.2245 | -0.0427 | 0.1818 | 1,204.8502 | 0.113138 | -454.01908 | -454.010787 | -454.009843 | -454.052179 | 30.153 | CC1=C(NC(O)=N1)C=O | Cc1nc(O)[nH]c1C=O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 126.115 | 30.377 | 0.23622 | 3 | 2 |
67,775 | 2.84261 | 2.11543 | 1.58599 | 1.3351 | 75.55 | -0.2158 | -0.0226 | 0.1932 | 869.7136 | 0.136959 | -384.638177 | -384.631472 | -384.630528 | -384.668586 | 28.712 | OC12C=CC3C1C=CC23 | OC12C=CC3C1C=CC32 | false | CC12CCC3C1CCC32 | C1=CC2C3C=CC2C13 | 120.151 | 33.6998 | 0.7193 | 1 | 1 |
91,378 | 2.40762 | 1.5144 | 1.31984 | 0.6855 | 76.87 | -0.2415 | 0.0524 | 0.2939 | 1,090.133 | 0.183208 | -424.222419 | -424.213822 | -424.212878 | -424.255896 | 33.45 | CC1CC2C(O)CC2O1 | CC1CC2C(O)CC2O1 | true | CC1CC2CC(C)C2C1 | C1CC2CCC2O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
113,654 | 3.46789 | 0.81827 | 0.74811 | 1.925 | 80.72 | -0.2419 | -0.0121 | 0.2297 | 1,608.027 | 0.180289 | -424.233751 | -424.223286 | -424.222342 | -424.270223 | 37.077 | CCC(=O)C1CC1CO | CCC(=O)C1CC1CO | true | CCC(C)C1CC1CC | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
108,627 | 2.58345 | 1.30842 | 0.96314 | 1.349 | 89.56 | -0.2145 | 0.0259 | 0.2404 | 1,312.5781 | 0.19463 | -367.210381 | -367.201131 | -367.200187 | -367.244561 | 35.166 | CCC1=C(C)C2NC2C1 | CCC1=C(C)C2NC2C1 | true | CCC1CC2CC2C1C | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
49,455 | 3.28748 | 1.51045 | 1.48948 | 2.4672 | 75.07 | -0.2289 | -0.0206 | 0.2083 | 950.0243 | 0.136883 | -384.680829 | -384.673836 | -384.672892 | -384.712307 | 28.096 | O=CC1C2C=CC1C=C2 | O=CC1C2C=CC1C=C2 | true | CCC1C2CCC1CC2 | C1=CC2C=CC1C2 | 120.151 | 34.814 | 1.1735 | 1 | 0 |
72,411 | 2.82848 | 1.72537 | 1.41275 | 2.5932 | 72.42 | -0.2581 | 0.0273 | 0.2854 | 975.6184 | 0.149466 | -439.120282 | -439.112946 | -439.112002 | -439.151709 | 29.587 | CC12CC(CO1)C(=N)O2 | CC12CC(CO1)C(=N)O2 | true | CC1CC2(C)CCC1C2 | N=C1OC2CC1CO2 | 127.143 | 31.2757 | 0.74657 | 3 | 1 |
87,275 | 2.38704 | 1.44165 | 1.04926 | 2.8545 | 74.4 | -0.2352 | -0.0437 | 0.1915 | 1,176.6161 | 0.143925 | -439.082193 | -439.072434 | -439.07149 | -439.116987 | 34.711 | CN1CC1(C=O)C(C)=O | CC(=O)C1(C=O)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 127.143 | 32.106 | -0.5415 | 3 | 0 |
110,334 | 2.26382 | 1.44216 | 1.31357 | 2.5924 | 71.62 | -0.2399 | -0.0175 | 0.2224 | 1,094.8654 | 0.146425 | -439.060461 | -439.05154 | -439.050596 | -439.094196 | 32.791 | CCC1C2C(O)C(=O)N12 | CCC1C2C(O)C(=O)N12 | true | CCC1C2C(C)C(C)C12 | O=C1CC2CN12 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
39,081 | 3.52684 | 1.76647 | 1.52395 | 1.649 | 73.91 | -0.2459 | 0.0088 | 0.2546 | 903.8106 | 0.151874 | -401.935244 | -401.929106 | -401.928161 | -401.965338 | 26.403 | C1C2CCC11N=COC21 | C1=NC23CCC(C2)C3O1 | false | C1CC2C3CCC2(C1)C3 | C1=NC23CCC(C2)C3O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
65,592 | 3.58587 | 1.24939 | 1.21758 | 2.7023 | 72.14 | -0.2443 | 0.0128 | 0.2572 | 1,065.1996 | 0.137027 | -417.995856 | -417.988025 | -417.987081 | -418.027889 | 30.574 | OC1(CC2CN2C1)C#N | N#CC1(O)CC2CN2C1 | false | CCC1(C)CC2CC2C1 | C1CC2CN2C1 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
90,303 | 3.51916 | 1.46011 | 1.1803 | 1.5968 | 82.95 | -0.2118 | 0.0053 | 0.2171 | 1,083.3736 | 0.161002 | -381.993154 | -381.985722 | -381.984778 | -382.024762 | 29.858 | CN1CC2=CC3NC3C12 | CN1CC2=CC3NC3C21 | false | CC1CC2CC3CC3C12 | C1=C2CNC2C2NC12 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
8,515 | 4.51218 | 1.80061 | 1.60407 | 1.7106 | 71.56 | -0.2217 | 0.0849 | 0.3066 | 875.4058 | 0.152708 | -347.750898 | -347.743503 | -347.742559 | -347.781868 | 29.298 | CC12CC3(C)OC1C23 | CC12CC3(C)C(O1)C23 | false | CC12CC3C1C3(C)C2 | C1C2OC3C1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
73,418 | 2.63039 | 2.30772 | 1.609 | 1.4932 | 76.88 | -0.2325 | 0.0924 | 0.3248 | 891.2591 | 0.161195 | -385.850923 | -385.844187 | -385.843243 | -385.881513 | 28.571 | CC12OCC3C4C(C14)C23 | CC12OCC3C4C(C31)C42 | false | CC12CCC3C4C(C31)C42 | C1OC2C3C1C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
41,176 | 3.12242 | 1.85787 | 1.56505 | 1.568 | 78.27 | -0.2341 | 0.0114 | 0.2456 | 909.8155 | 0.162911 | -385.859111 | -385.852776 | -385.851832 | -385.889324 | 27.621 | C1OC2CC3CC12C=C3 | C1=CC23COC2CC1C3 | false | C1CC23CCC2CC1C3 | C1=CC23COC2CC1C3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
123,840 | 3.59797 | 1.56653 | 1.12235 | 2.2736 | 81.95 | -0.2071 | -0.0043 | 0.2028 | 1,047.608 | 0.14072 | -380.915488 | -380.90871 | -380.907766 | -380.946469 | 27.427 | C1CC2=CNN=C2C=C1 | C1=Cc2n[nH]cc2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2n[nH]cc2CC1 | 120.155 | 35.9427 | 1.3691 | 1 | 1 |
57,143 | 4.34148 | 0.70848 | 0.65401 | 2.6509 | 80.15 | -0.2634 | -0.0611 | 0.2023 | 1,634.6199 | 0.112338 | -416.752783 | -416.743875 | -416.742931 | -416.787374 | 31.465 | OC(C#CC#N)C1CN1 | N#CC#CC(O)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
103,526 | 2.32272 | 1.41552 | 1.16796 | 2.4099 | 83.78 | -0.2358 | -0.0147 | 0.2211 | 1,189.9588 | 0.181323 | -387.131203 | -387.121745 | -387.120801 | -387.165505 | 35.612 | CCC1(C)C=CCC1=O | CCC1(C)C=CCC1=O | true | CCC1(C)CCCC1C | O=C1CC=CC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
12,028 | 3.68979 | 1.73443 | 1.5242 | 3.999 | 71.86 | -0.2762 | 0.0374 | 0.3135 | 890.5879 | 0.142546 | -326.715846 | -326.708366 | -326.707422 | -326.747215 | 28.761 | CC1(CC2CC12)C#N | CC1(C#N)CC2CC21 | false | CCC1(C)CC2CC21 | C1CC2CC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
8,347 | 5.80143 | 1.27663 | 1.24741 | 2.2071 | 67.71 | -0.2579 | 0.0143 | 0.2721 | 998.7115 | 0.131342 | -379.835512 | -379.828386 | -379.827442 | -379.868161 | 26.138 | N=COC12CN(C1)C2 | N=COC12CN(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CN1C2 | 112.132 | 29.0397 | -0.32193 | 3 | 1 |
27,801 | 2.1134 | 1.79461 | 0.97677 | 6.6237 | 80.19 | -0.2076 | -0.0324 | 0.1752 | 1,165.2939 | 0.124259 | -434.116257 | -434.107715 | -434.10677 | -434.149572 | 31.952 | CC1=NC(=N)OC(N)=C1 | Cc1cc(N)oc(=N)n1 | false | CC1CC(C)CC(C)C1 | N=c1nccco1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
12,332 | 3.30225 | 2.22156 | 1.35115 | 3.0371 | 68.47 | -0.2036 | 0.0137 | 0.2173 | 886.9401 | 0.132398 | -379.974037 | -379.966129 | -379.965185 | -380.007694 | 27.735 | CN1C=CCNC1=O | CN1C=CCNC1=O | true | CC1CCCCC1C | O=C1NC=CCN1 | 112.132 | 30.3017 | 0.1551 | 1 | 1 |
63,929 | 3.12963 | 1.42472 | 1.24106 | 2.2684 | 79.92 | -0.2076 | 0.0181 | 0.2257 | 1,085.4323 | 0.171055 | -403.131428 | -403.123127 | -403.122183 | -403.164049 | 32.84 | CC1(O)CN2CC=CC12 | CC1(O)CN2CC=CC21 | false | CC1(C)CC2CCCC21 | C1=CC2CCN2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
108,865 | 2.31772 | 1.19635 | 0.83306 | 1.4819 | 89.1 | -0.2237 | 0.0349 | 0.2586 | 1,447.1846 | 0.206388 | -388.313016 | -388.303367 | -388.302423 | -388.347474 | 36.577 | CC1CCCC(CO)=C1 | CC1C=C(CO)CCC1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
51,679 | 3.44108 | 1.17673 | 0.92139 | 4.5112 | 74.44 | -0.2404 | -0.0641 | 0.1763 | 1,226.3534 | 0.124358 | -437.91056 | -437.902375 | -437.901431 | -437.944318 | 29.442 | N=COC1CC=CC1=O | N=COC1CC=CC1=O | true | CCCC1CCCC1C | O=C1C=CCC1 | 125.127 | 32.4207 | 0.50767 | 3 | 1 |
23,335 | 2.53482 | 1.28483 | 0.98692 | 2.6396 | 74.48 | -0.2407 | -0.0331 | 0.2076 | 1,189.2503 | 0.123164 | -437.78567 | -437.777611 | -437.776666 | -437.818698 | 30.057 | ON=C1C2CC1C2C=O | O=CC1C2CC1C2=NO | false | CCC1C2CC1C2CC | N=C1C2CC1C2 | 125.127 | 30.3725 | 0.2814 | 3 | 1 |
115,905 | 3.32419 | 1.39898 | 1.2458 | 1.7206 | 71.09 | -0.2369 | 0.0844 | 0.3213 | 1,076.0123 | 0.160211 | -460.133178 | -460.125271 | -460.124327 | -460.165742 | 30.155 | COC1OCC2CC1O2 | COC1OCC2CC1O2 | true | CCC1CCC2CC1C2 | C1OCC2CC1O2 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
35,245 | 3.01862 | 1.04778 | 0.86928 | 1.7629 | 81.68 | -0.2433 | 0.0432 | 0.2865 | 1,351.4412 | 0.158343 | -385.817538 | -385.808597 | -385.807653 | -385.852472 | 32.81 | C#CC1CC1C1COC1 | C#CC1CC1C1COC1 | true | CCC1CC1C1CCC1 | C1CC1C1COC1 | 122.167 | 34.739 | 0.9021 | 1 | 0 |
115,244 | 4.30308 | 0.97766 | 0.82778 | 6.0914 | 70.6 | -0.2419 | 0.0453 | 0.2872 | 1,349.0892 | 0.148335 | -476.225465 | -476.216671 | -476.215726 | -476.259679 | 31.733 | OCC1COC(=N)OC1 | N=C1OCC(CO)CO1 | false | CCC1CCC(C)CC1 | N=C1OCCCO1 | 131.131 | 30.2065 | -0.42353 | 4 | 2 |
117,054 | 4.16806 | 0.80634 | 0.71326 | 1.9285 | 71.96 | -0.2476 | -0.0414 | 0.2063 | 1,618.3439 | 0.145878 | -476.285807 | -476.275473 | -476.274529 | -476.322939 | 34.792 | CCNC(=O)C(=O)OC | CCNC(=O)C(=O)OC | true | CCCC(C)C(C)CC | 131.131 | 30.6997 | -0.7045 | 3 | 1 | |
110,441 | 2.64105 | 1.36933 | 1.08088 | 1.8672 | 77.59 | -0.2414 | 0.0614 | 0.3029 | 1,177.4166 | 0.171513 | -403.07841 | -403.069839 | -403.068895 | -403.112016 | 32.426 | CC1C2C3C(CO)C1N23 | CC1C2C(CO)C3C1N23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1N23 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
119,563 | 2.98617 | 1.01089 | 0.86688 | 1.6871 | 78.52 | -0.2465 | 0.076 | 0.3225 | 1,406.4947 | 0.181014 | -424.190053 | -424.180471 | -424.179527 | -424.224842 | 35.549 | CC1CC2OC12CCO | CC1CC2OC12CCO | true | CCCC12CC1CC2C | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
10,314 | 2.49486 | 1.76967 | 1.10054 | 3.867 | 65.5 | -0.2852 | 0.0196 | 0.3048 | 1,073.5884 | 0.139124 | -400.996669 | -400.986974 | -400.98603 | -401.031281 | 33.23 | COC(C#N)C(C)O | COC(C#N)C(C)O | true | CCC(CC)C(C)C | 115.132 | 28.0908 | -0.09422 | 3 | 1 | |
7,917 | 3.4305 | 1.81188 | 1.27196 | 5.3377 | 68.05 | -0.2616 | -0.0358 | 0.2258 | 952.1232 | 0.130183 | -383.806707 | -383.798997 | -383.798053 | -383.838636 | 28.339 | CC1OC(=O)C=C1C | CC1=CC(=O)OC1C | false | CC1CC(C)C(C)C1 | O=C1C=CCO1 | 112.128 | 29.311 | 0.878 | 2 | 0 |
76,296 | 2.52567 | 1.63907 | 1.134 | 2.0818 | 64.16 | -0.2689 | -0.0239 | 0.245 | 1,034.6845 | 0.113744 | -491.123916 | -491.116025 | -491.115081 | -491.156328 | 30.047 | OC1C(O)C(=O)NC1=N | N=C1NC(=O)C(O)C1O | false | CC1CC(C)C(C)C1C | N=C1CCC(=O)N1 | 130.103 | 27.883 | -2.18473 | 4 | 4 |
27,926 | 2.40881 | 1.31793 | 0.861 | 5.805 | 85.37 | -0.2107 | -0.021 | 0.1897 | 1,328.3574 | 0.14711 | -402.02012 | -402.010804 | -402.00986 | -402.054664 | 33.273 | CC1=CC(C=O)=C(C)N1 | Cc1cc(C=O)c(C)[nH]1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 123.155 | 35.6542 | 1.44404 | 1 | 1 |
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