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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
67,763 | 2.59162 | 2.13271 | 1.72185 | 1.541 | 80.51 | -0.2083 | 0.0022 | 0.2105 | 884.7642 | 0.14932 | -364.800654 | -364.793823 | -364.792879 | -364.831226 | 28.893 | CC12C=CC3C(C=C1)N23 | CC12C=CC3C(C=C1)N32 | false | CC12CCC3C(CC1)C32 | C1=CC2C3C=CC1N23 | 119.167 | 36.1 | 0.9375 | 1 | 0 |
17,315 | 2.67664 | 2.42935 | 1.68978 | 1.901 | 71.36 | -0.2218 | 0.0629 | 0.2847 | 855.4741 | 0.152284 | -347.724148 | -347.716421 | -347.715477 | -347.75569 | 29.841 | CC1C2C3OC3C12C | CC1C2C3OC3C12C | true | CC1C2C3CC3C12C | C1C2C1C1OC21 | 110.156 | 29.422 | 1.0396 | 1 | 0 |
83,264 | 1.86652 | 1.8098 | 1.52998 | 2.155 | 77.63 | -0.2324 | 0.0772 | 0.3095 | 1,057.5136 | 0.182684 | -424.224521 | -424.215729 | -424.214784 | -424.25719 | 34.63 | CC1OCC2C(O)C12C | CC1OCC2C(O)C12C | true | CC1CCC2C(C)C12C | C1OCC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
65,088 | 3.16723 | 1.33063 | 1.19725 | 2.9373 | 78.63 | -0.2253 | 0.062 | 0.2874 | 1,117.2417 | 0.170655 | -403.044049 | -403.035616 | -403.034672 | -403.077544 | 32.724 | OC1(CC1)C12CN(C1)C2 | OC1(C23CN(C2)C3)CC1 | false | CC1(C23CC(C2)C3)CC1 | C1CC1C12CN(C1)C2 | 125.171 | 33.0568 | -0.1731 | 2 | 1 |
69,820 | 3.08365 | 1.52617 | 1.2586 | 1.0379 | 81.23 | -0.2176 | 0.0739 | 0.2915 | 1,081.7387 | 0.18424 | -387.066839 | -387.059056 | -387.058112 | -387.098437 | 32.391 | CC12CC1C1CC1CO2 | CC12CC1C1CC1CO2 | true | CC12CCC3CC3C1C2 | C1OC2CC2C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
13,229 | 6.36974 | 1.02986 | 0.99832 | 5.9315 | 65.39 | -0.2754 | 0.0018 | 0.2772 | 1,154.8982 | 0.107505 | -378.723414 | -378.715835 | -378.714891 | -378.757358 | 25.995 | N#CCN=C1CCO1 | N#CCN=C1CCO1 | true | CCCCC1CCC1 | N=C1CCO1 | 110.116 | 28.484 | 0.32878 | 3 | 0 |
57,915 | 3.16463 | 1.07239 | 0.89069 | 4.6929 | 77.24 | -0.2456 | 0.0184 | 0.264 | 1,354.5744 | 0.170355 | -440.303608 | -440.293969 | -440.293025 | -440.338846 | 34.445 | CC(O)C(=O)N1CCC1 | CC(O)C(=O)N1CCC1 | true | CC(C)C(C)C1CCC1 | C1CNC1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
874 | 6.63826 | 2.09321 | 1.60499 | 0.343 | 55.88 | -0.1749 | 0.0646 | 0.2395 | 725.6234 | 0.102908 | -340.65962 | -340.652573 | -340.651629 | -340.69137 | 25.469 | NC1=CC=C(O)N1 | Nc1ccc(O)[nH]1 | false | CC1CCC(C)C1 | c1cc[nH]c1 | 98.105 | 26.8699 | 0.3025 | 2 | 3 |
116,878 | 3.35933 | 0.60025 | 0.53256 | 1.7077 | 78.43 | -0.2705 | 0.0044 | 0.2749 | 2,005.605 | 0.134536 | -417.970673 | -417.960135 | -417.959191 | -418.008459 | 35.631 | NC(C#N)C#CCCO | N#CC(N)C#CCCO | false | CCCCCC(C)CC | 124.143 | 33.0672 | -0.77692 | 3 | 2 | |
79,943 | 2.13394 | 1.79228 | 1.45938 | 2.9412 | 74.48 | -0.2454 | -0.0632 | 0.1821 | 992.9048 | 0.135388 | -421.84094 | -421.832779 | -421.831835 | -421.873247 | 31.499 | CC1C2C=CC(=O)C12O | CC1C2C=CC(=O)C12O | true | CC1CCC2C(C)C12C | O=C1C=CC2CC12 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
22,803 | 2.79893 | 1.42719 | 0.9958 | 3.7443 | 74.49 | -0.2332 | -0.0342 | 0.199 | 1,159.5505 | 0.137763 | -455.142377 | -455.134218 | -455.133274 | -455.175484 | 30.806 | ON=C1CCCNC1=O | O=C1NCCCC1=NO | false | CCC1CCCCC1C | N=C1CCCNC1=O | 128.131 | 31.4652 | -0.2734 | 3 | 2 |
6,656 | 6.94266 | 0.75225 | 0.69621 | 3.8804 | 71.14 | -0.2481 | 0.0295 | 0.2777 | 1,548.9588 | 0.13971 | -363.869829 | -363.860112 | -363.859168 | -363.905876 | 33.406 | NC(=O)CCCC#C | C#CCCCC(N)=O | false | CCCCCC(C)C | 111.144 | 31.8784 | 0.2752 | 1 | 1 | |
88,783 | 3.08679 | 1.06655 | 0.87506 | 3.568 | 80.58 | -0.2381 | 0.0389 | 0.2771 | 1,363.7051 | 0.170925 | -403.159629 | -403.150408 | -403.149464 | -403.194448 | 33.75 | CC1CC1C1CNC1=O | CC1CC1C1CNC1=O | true | CC1CCC1C1CC1C | O=C1NCC1C1CC1 | 125.171 | 33.7707 | 0.3884 | 1 | 1 |
41,226 | 2.45615 | 1.93284 | 1.16641 | 2.9525 | 67.48 | -0.2314 | -0.0324 | 0.1989 | 995.0711 | 0.112566 | -457.733358 | -457.725983 | -457.725039 | -457.765763 | 27.258 | C1OC2C11OC22COC12 | C1OC2C13OC21COC31 | false | C1CC23CC4(CCC24)C13 | C1OC2C13OC21COC31 | 126.111 | 26.027 | -0.6946 | 3 | 0 |
78,849 | 3.22825 | 1.55669 | 1.34882 | 0.1639 | 84.94 | -0.2112 | 0.094 | 0.3052 | 1,057.6789 | 0.183474 | -349.923101 | -349.915335 | -349.914391 | -349.954764 | 31.973 | CC1C2C3C2C2(C)C3C12 | CC1C2C3C2C2(C)C1C32 | false | CC1C2C3C2C2(C)C1C32 | C1C2C3C2C2C1C32 | 120.195 | 34.721 | 1.7642 | 0 | 0 |
102,281 | 2.0244 | 1.29406 | 0.93943 | 2.601 | 69.54 | -0.2546 | -0.0256 | 0.229 | 1,308.9876 | 0.144979 | -476.28064 | -476.270509 | -476.269565 | -476.316723 | 35.304 | CCC(OC(N)=O)C=O | CCC(C=O)OC(N)=O | false | CCC(CC)CC(C)C | 131.131 | 30.8114 | 0.0592 | 3 | 1 | |
33,315 | 7.09573 | 0.72799 | 0.71428 | 1.8337 | 94.74 | -0.2341 | -0.0274 | 0.2067 | 1,564.1253 | 0.124168 | -363.470839 | -363.463022 | -363.462078 | -363.503588 | 29.984 | C#CC#CC1C2CN1C2 | C#CC#CC1C2CN1C2 | true | CCCCC1C2CC1C2 | C1C2CN1C2 | 117.151 | 35.46 | -0.063 | 1 | 0 |
125,889 | 3.64873 | 1.19485 | 1.15059 | 0.6489 | 78.84 | -0.2443 | -0.0019 | 0.2424 | 1,146.0812 | 0.149804 | -398.122441 | -398.114549 | -398.113604 | -398.155664 | 29.521 | CC1CC1N1N=CC=N1 | CC1CC1n1nccn1 | false | CC1CC1C1CCCC1 | c1cnn(C2CC2)n1 | 123.159 | 32.84 | 0.859 | 3 | 0 |
34,909 | 2.87948 | 1.59699 | 1.28841 | 2.0267 | 80.04 | -0.2326 | 0.0616 | 0.2942 | 1,021.6059 | 0.149111 | -364.740871 | -364.733462 | -364.732518 | -364.772546 | 30.281 | C#CC1C2CC2C2NC12 | C#CC1C2CC2C2NC12 | true | CCC1C2CC2C2CC12 | C1C2CC2C2NC12 | 119.167 | 34.6317 | 0.2259 | 1 | 1 |
88,960 | 3.24239 | 0.88572 | 0.84059 | 1.4362 | 85.81 | -0.2496 | 0.0748 | 0.3244 | 1,519.8622 | 0.20422 | -388.263965 | -388.253974 | -388.25303 | -388.299355 | 38.077 | CC1CC1CC1(O)CC1 | CC1CC1CC1(O)CC1 | true | CC1CC1CC1(C)CC1 | C1CC1CC1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
80,753 | 3.18035 | 1.21487 | 1.17364 | 3.0823 | 76.58 | -0.2312 | 0.0218 | 0.253 | 1,136.1155 | 0.160535 | -419.207472 | -419.199076 | -419.198131 | -419.240918 | 31.057 | CN1C2CN(CC12)C=O | CN1C2CN(C=O)CC21 | false | CCC1CC2C(C)C2C1 | C1NCC2NC12 | 126.159 | 32.976 | -0.859 | 2 | 0 |
95,091 | 2.42362 | 1.57447 | 1.15679 | 3.3469 | 80.23 | -0.2576 | 0.0174 | 0.2751 | 1,112.7279 | 0.161354 | -382.084978 | -382.076767 | -382.075823 | -382.117534 | 31.805 | CC1CCC2NC12C#N | CC1CCC2NC12C#N | true | CCC12CC1CCC2C | C1CC2NC2C1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
59,726 | 2.96121 | 1.0822 | 0.83974 | 0.2397 | 94.17 | -0.2341 | 0.0341 | 0.2682 | 1,470.4411 | 0.229975 | -352.385418 | -352.375736 | -352.374792 | -352.419895 | 37.646 | CC(C)C1CCC=CC1 | CC(C)C1CC=CCC1 | false | CC(C)C1CCCCC1 | C1=CCCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
60,624 | 2.80886 | 1.12104 | 0.9163 | 3.9595 | 72.66 | -0.2548 | 0.0238 | 0.2786 | 1,309.6987 | 0.159131 | -456.357847 | -456.348402 | -456.347457 | -456.392407 | 35.273 | CC1NC1C(O)C(N)=O | CC1NC1C(O)C(N)=O | true | CC(C)C(C)C1CC1C | C1CN1 | 130.147 | 31.5869 | -1.8071 | 3 | 3 |
1,257 | 8.80026 | 1.2574 | 1.11536 | 0.455 | 59.47 | -0.2618 | -0.0183 | 0.2435 | 1,036.5637 | 0.110723 | -361.750275 | -361.742143 | -361.741199 | -361.783306 | 26.801 | CN=COC(C)=O | CN=COC(C)=O | true | CCCCC(C)C | 101.105 | 26.182 | 0.2076 | 3 | 0 | |
130,830 | 4.69706 | 1.0728 | 0.87333 | 2.2762 | 55.57 | -0.2825 | -0.1376 | 0.1449 | 1,160.4905 | 0.051293 | -504.677885 | -504.670383 | -504.669439 | -504.711289 | 24.823 | O=CC(=O)C1=NON=N1 | O=CC(=O)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 127.059 | 22.4875 | -1.1538 | 6 | 0 |
6,861 | 3.25319 | 1.7789 | 1.59889 | 1.8714 | 70.35 | -0.2579 | 0.0785 | 0.3364 | 922.7884 | 0.177503 | -386.153098 | -386.145112 | -386.144168 | -386.184711 | 31.394 | CC1(C)CCOCO1 | CC1(C)CCOCO1 | true | CC1(C)CCCCC1 | C1COCOC1 | 116.16 | 30.6 | 1.1594 | 2 | 0 |
76,917 | 2.52715 | 1.21522 | 1.11633 | 1.5104 | 86.38 | -0.2511 | 0.0804 | 0.3315 | 1,271.4883 | 0.203778 | -388.262295 | -388.252147 | -388.251203 | -388.296775 | 38.168 | CC1C(C2CO2)C1(C)C | CC1C(C2CO2)C1(C)C | true | CC1C(C2CC2)C1(C)C | C1CC1C1CO1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
51,047 | 2.11352 | 1.39233 | 0.99348 | 4.1624 | 69.22 | -0.2529 | -0.0484 | 0.2045 | 1,207.113 | 0.132453 | -458.955777 | -458.946463 | -458.945519 | -458.991335 | 31.892 | O=CCC1(CCO1)C=O | O=CCC1(C=O)CCO1 | false | CCCC1(CC)CCC1 | C1COC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
59,348 | 2.63256 | 1.21026 | 1.12389 | 2.451 | 75.69 | -0.238 | -0.0288 | 0.2092 | 1,226.0052 | 0.168748 | -440.28265 | -440.272785 | -440.271841 | -440.317753 | 36.235 | CC(O)C1NC(C)C1=O | CC1NC(C(C)O)C1=O | false | CC(C)C1CC(C)C1C | O=C1CNC1 | 129.159 | 33.0735 | -0.7034 | 3 | 2 |
64,513 | 4.32363 | 1.11918 | 1.09639 | 1.7517 | 71.79 | -0.2285 | 0.0508 | 0.2793 | 1,154.4899 | 0.147945 | -438.998783 | -438.990864 | -438.98992 | -439.031303 | 30.767 | OC1(C2CN2)C2COC12 | OC1(C2CN2)C2COC21 | false | CC1(C2CC2)C2CCC21 | C1NC1C1C2COC21 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
41,089 | 3.3284 | 1.83424 | 1.68081 | 1.3892 | 75.75 | -0.225 | 0.0279 | 0.2529 | 873.1829 | 0.149513 | -401.787175 | -401.780871 | -401.779926 | -401.817398 | 27.03 | C1OC2C3CC4CN3C124 | C1C2C3OCC34C1CN24 | false | C1C2C3CCC34C1CC24 | C1C2C3OCC34C1CN24 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
133,114 | 2.53312 | 1.58139 | 0.98068 | 0.85 | 77.53 | -0.2031 | -0.0103 | 0.1928 | 1,148.7404 | 0.125364 | -442.093815 | -442.085724 | -442.084779 | -442.126739 | 29.886 | CNC1=NC=CC=C1F | CNc1ncccc1F | false | CCC1CCCCC1C | c1ccncc1 | 126.134 | 33.7417 | 1.2624 | 2 | 1 |
12,592 | 3.1406 | 1.90448 | 1.27099 | 2.7138 | 73.96 | -0.2371 | -0.0145 | 0.2226 | 976.3973 | 0.152837 | -347.850474 | -347.842251 | -347.841307 | -347.883138 | 30.53 | CC1C(=O)CC=C1C | CC1=CCC(=O)C1C | false | CC1CCC(C)C1C | O=C1CC=CC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
71,536 | 3.89358 | 1.07045 | 1.03734 | 7.5793 | 104.09 | -0.1378 | -0.0659 | 0.0719 | 1,179.5222 | 0.122176 | -396.821921 | -396.813355 | -396.812411 | -396.855011 | 32.439 | NC12CC3C1NC23C#N | N#CC12NC3C1CC32N | false | CCC12CC3C1CC32C | C1C2C3NC2C13 | 121.143 | 30.2931 | -1.04842 | 3 | 2 |
30,781 | 3.18755 | 1.22968 | 0.90247 | 1.4192 | 84.9 | -0.1731 | 0.0503 | 0.2235 | 1,319.7205 | 0.169981 | -403.175677 | -403.165713 | -403.164769 | -403.211008 | 35.388 | COC1=C(C)N(C)C=C1 | COc1ccn(C)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.171 | 36.702 | 1.34212 | 2 | 0 |
64,081 | 3.43027 | 1.2358 | 1.11559 | 3.6252 | 77.93 | -0.2493 | -0.0406 | 0.2087 | 1,145.6858 | 0.147374 | -439.105061 | -439.096381 | -439.095437 | -439.138131 | 33.067 | CC1(O)COC(=N)C=C1 | CC1(O)C=CC(=N)OC1 | false | CC1CCC(C)(C)CC1 | N=C1C=CCCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
73,741 | 2.10818 | 1.76358 | 0.97178 | 6.2565 | 84.38 | -0.2087 | -0.0186 | 0.1902 | 1,159.8479 | 0.12342 | -400.776476 | -400.767347 | -400.766403 | -400.810789 | 33.047 | NC1=C(C#C)C(=O)CC1 | C#CC1=C(N)CCC1=O | false | CCC1C(C)CCC1C | O=C1C=CCC1 | 121.139 | 34.2874 | 0.1953 | 2 | 1 |
7,545 | 2.90581 | 1.33053 | 1.08648 | 1.1314 | 82.59 | -0.2179 | 0.081 | 0.2989 | 1,233.4718 | 0.210124 | -330.307491 | -330.297589 | -330.296645 | -330.341851 | 36.67 | CCCC1(C)CN1C | CCCC1(C)CN1C | true | CCCC1(C)CC1C | C1CN1 | 113.204 | 35.943 | 1.4906 | 1 | 0 |
112,457 | 3.42867 | 1.03284 | 0.82879 | 3.0681 | 82.61 | -0.2163 | -0.0032 | 0.2131 | 1,402.7828 | 0.172249 | -403.207952 | -403.199121 | -403.198177 | -403.241686 | 33.484 | CCC1CC(=O)NC=C1 | CCC1C=CNC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
82,530 | 2.20697 | 1.61445 | 1.36585 | 1.8591 | 82.89 | -0.2515 | 0.0835 | 0.335 | 1,098.1355 | 0.181282 | -387.048361 | -387.039385 | -387.038441 | -387.081469 | 34.704 | CC1C2CC3(CO3)C12C | CC1C2CC3(CO3)C12C | true | CC1C2CC3(CC3)C12C | C1C2CC3(CO3)C12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
15,662 | 3.48366 | 1.88606 | 1.28885 | 2.856 | 67.65 | -0.2231 | -0.0513 | 0.1718 | 931.4506 | 0.13038 | -383.760094 | -383.752442 | -383.751498 | -383.792611 | 27.593 | COC1CC=CC1=O | COC1CC=CC1=O | true | CCC1CCCC1C | O=C1C=CCC1 | 112.128 | 29.561 | 0.5304 | 2 | 0 |
55,091 | 3.22397 | 1.21187 | 1.04143 | 5.3123 | 72.22 | -0.2451 | 0.0188 | 0.264 | 1,183.0535 | 0.147954 | -439.08804 | -439.079818 | -439.078874 | -439.121111 | 31.332 | CC12CC1C([NH2+]2)C([O-])=O | CC12CC1C(C(=O)[O-])[NH2+]2 | false | CC(C)C1CC2(C)CC12 | C1[NH2+]C2CC12 | 127.143 | 27.2324 | -2.5395 | 2 | 1 |
130,729 | 3.82398 | 1.31071 | 0.97613 | 3.88 | 63.1 | -0.2945 | -0.1434 | 0.151 | 1,056.8378 | 0.055236 | -463.779651 | -463.772855 | -463.771911 | -463.81149 | 23.908 | O=C1NN=NC(=N1)C#N | N#Cc1nn[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnn[nH]1 | 123.075 | 25.1627 | -1.56842 | 5 | 1 |
67,968 | 2.3054 | 1.80949 | 1.29897 | 4.0504 | 71.6 | -0.2457 | 0.029 | 0.2747 | 1,022.0074 | 0.148593 | -439.117551 | -439.109607 | -439.108663 | -439.149818 | 30.711 | CC12COCC1C(=O)N2 | CC12COCC1C(=O)N2 | true | CC1CC2(C)CCCC12 | O=C1NC2COCC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
62,279 | 3.26883 | 1.57303 | 1.33836 | 3.205 | 71.43 | -0.2552 | 0.0296 | 0.2849 | 962.3378 | 0.124097 | -400.692583 | -400.685197 | -400.684253 | -400.724205 | 28.848 | CC1(C#N)C2C3OC1C23 | CC1(C#N)C2OC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2OC3C1C23 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
41,720 | 3.19008 | 1.68889 | 1.67718 | 1.526 | 80 | -0.2307 | 0.0832 | 0.3139 | 943.9747 | 0.187907 | -387.120909 | -387.114406 | -387.113462 | -387.151368 | 28.168 | C1CC2C3CCC2C1O3 | C1CC2C3CCC2C1O3 | true | C1CC2C3CCC2C1C3 | C1CC2C3CCC2C1O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
81,548 | 2.94124 | 1.53157 | 1.15961 | 0.8247 | 79.35 | -0.2148 | 0.075 | 0.2898 | 1,095.9773 | 0.170981 | -403.035937 | -403.027927 | -403.026983 | -403.06842 | 31.242 | CN1C2CC1C21COC1 | CN1C2CC1C21COC1 | true | CC1C2CC1C21CCC1 | C1C2NC1C21COC1 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
118,359 | 2.92861 | 0.93847 | 0.77567 | 2.7197 | 76.49 | -0.2496 | -0.036 | 0.2136 | 1,511.1087 | 0.168637 | -440.244205 | -440.234012 | -440.233067 | -440.28086 | 35.015 | COCC(C=O)C1CN1 | COCC(C=O)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 129.159 | 33.2207 | -0.5803 | 3 | 1 |
5,121 | 3.45138 | 2.02224 | 1.29445 | 0.3327 | 67.95 | -0.1728 | 0.0609 | 0.2337 | 919.1874 | 0.131537 | -379.945056 | -379.93687 | -379.935926 | -379.977567 | 30.078 | CN1C=CC(N)=C1O | Cn1ccc(N)c1O | false | CC1CCC(C)C1C | c1cc[nH]c1 | 112.132 | 31.4902 | 0.3129 | 3 | 2 |
56,728 | 2.24985 | 1.2313 | 1.13475 | 2.6197 | 81.69 | -0.2467 | -0.024 | 0.2226 | 1,217.6746 | 0.156009 | -385.858369 | -385.848596 | -385.847652 | -385.892997 | 35.982 | CC(C#C)C1(CC1)C=O | C#CC(C)C1(C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
8,981 | 4.56601 | 0.98274 | 0.81665 | 0.319 | 64.62 | -0.2553 | -0.1011 | 0.1542 | 1,295.8621 | 0.103122 | -382.525251 | -382.516476 | -382.515532 | -382.559815 | 29.708 | O=CC(=O)CCC#C | C#CCCC(=O)C=O | false | CCCCC(C)CC | 110.112 | 29.138 | 0.1678 | 2 | 0 | |
78,394 | 3.65101 | 1.22734 | 1.0785 | 1.5317 | 86.87 | -0.223 | 0.0935 | 0.3165 | 1,231.024 | 0.193374 | -367.157431 | -367.148426 | -367.147482 | -367.190326 | 35.498 | CC1C2C3C(N12)C3(C)C | CC1C2C3C(N12)C3(C)C | true | CC1C2C1C1C2C1(C)C | C1C2C1N1CC21 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
31,019 | 2.44532 | 1.20692 | 0.86319 | 1.5619 | 88.46 | -0.1719 | 0.056 | 0.228 | 1,407.0898 | 0.182631 | -383.317788 | -383.307499 | -383.306555 | -383.353548 | 37.36 | CCC1=C(C)NC(N)=C1 | CCc1cc(N)[nH]c1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
24,976 | 4.52816 | 1.27925 | 1.0173 | 4.2476 | 72.59 | -0.2083 | 0.0339 | 0.2422 | 1,129.3521 | 0.12667 | -437.909832 | -437.902635 | -437.901691 | -437.941869 | 27.362 | N=C1OC2=C(CCC2)O1 | N=c1oc2c(o1)CCC2 | false | CC1CC2CCCC2C1 | N=c1oc2c(o1)CCC2 | 125.127 | 28.8537 | 0.84077 | 3 | 1 |
109,140 | 4.30278 | 0.96569 | 0.81163 | 5.203 | 71.41 | -0.2487 | 0.0087 | 0.2574 | 1,353.9617 | 0.13539 | -458.996488 | -458.987642 | -458.986698 | -459.031175 | 31.351 | OCC1=CCC(=O)OC1 | O=C1CC=C(CO)CO1 | false | CCC1CCC(C)CC1 | O=C1CC=CCO1 | 128.127 | 30.7448 | -0.148 | 3 | 1 |
78,609 | 2.94748 | 1.42053 | 1.14316 | 1.6115 | 79.89 | -0.2379 | 0.0739 | 0.3118 | 1,151.7631 | 0.169711 | -403.060915 | -403.05226 | -403.051316 | -403.093574 | 33.767 | CC1C2N3C(C)C2(O)C13 | CC1C2N3C(C)C2(O)C13 | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CN2C13 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
57,485 | 2.75374 | 1.12194 | 1.0036 | 1.5514 | 87.52 | -0.2451 | 0.0686 | 0.3137 | 1,353.0656 | 0.228919 | -389.504683 | -389.494587 | -389.493643 | -389.53975 | 38.702 | CC(C)(C)C1CCOC1 | CC(C)(C)C1CCOC1 | true | CC(C)(C)C1CCCC1 | C1CCOC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
35,767 | 3.0496 | 1.48515 | 1.32785 | 4.249 | 74.83 | -0.2787 | 0.0173 | 0.2959 | 1,013.2386 | 0.150419 | -401.947734 | -401.940452 | -401.939508 | -401.979525 | 28.679 | N#CC1OCC2CC1C2 | N#CC1OCC2CC1C2 | true | CCC1CCC2CC1C2 | C1OCC2CC1C2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
59,296 | 2.50642 | 1.25661 | 0.96233 | 0.1383 | 93.84 | -0.2321 | 0.0278 | 0.2599 | 1,364.0723 | 0.229008 | -352.377955 | -352.368107 | -352.367163 | -352.412057 | 38.542 | CC(C)C1C=CCC1C | CC(C)C1C=CCC1C | true | CC(C)C1CCCC1C | C1=CCCC1 | 124.227 | 41.249 | 2.8546 | 0 | 0 |
23,687 | 3.89785 | 1.96145 | 1.30484 | 3.0707 | 61.53 | -0.2172 | -0.0485 | 0.1687 | 832.5779 | 0.085823 | -418.845745 | -418.839613 | -418.838669 | -418.876196 | 23.271 | FC1=CC=NC(=N)N1 | N=c1nccc(F)[nH]1 | false | CC1CCCC(C)C1 | N=c1nccc[nH]1 | 113.095 | 24.4004 | 0.02827 | 2 | 2 |
95,011 | 2.98158 | 1.69891 | 1.38693 | 1.4814 | 74.11 | -0.2402 | 0.0774 | 0.3176 | 977.1836 | 0.161975 | -422.976314 | -422.969297 | -422.968353 | -423.007528 | 28.947 | OC1COC2C3CC2C13 | OC1COC2C3CC2C13 | true | CC1CCC2C3CC2C13 | C1CC2C3CC2C3O1 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
33,367 | 4.55932 | 0.53067 | 0.47673 | 0.63 | 101.67 | -0.2473 | -0.031 | 0.2163 | 2,125.9026 | 0.085576 | -345.040338 | -345.030973 | -345.030029 | -345.075258 | 33.352 | C#CC#CCC#CC#C | C#CC#CCC#CC#C | true | CCCCCCCCC | 112.131 | 37.835 | 0.6497 | 0 | 0 | |
117,735 | 2.07566 | 1.18835 | 0.95871 | 1.4969 | 79.58 | -0.2456 | -0.0404 | 0.2052 | 1,344.9499 | 0.153495 | -422.989203 | -422.978344 | -422.9774 | -423.025648 | 38.13 | CCOC(C)(C=O)C#C | C#CC(C)(C=O)OCC | false | CCCC(C)(CC)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
81,891 | 3.13583 | 1.25226 | 1.05934 | 3.2671 | 81.16 | -0.2186 | -0.0256 | 0.193 | 1,200.0564 | 0.169175 | -403.116681 | -403.107512 | -403.106568 | -403.150188 | 34.426 | CC1C2CC2(C=O)N1C | CC1C2CC2(C=O)N1C | true | CCC12CC1C(C)C2C | C1NC2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
20,155 | 3.42321 | 2.95492 | 2.66855 | 0.0844 | 72.58 | -0.2529 | 0.1001 | 0.3529 | 664.1765 | 0.15865 | -310.653195 | -310.648184 | -310.647239 | -310.681814 | 23.005 | C1C2C3C4C3C1CC24 | C1C2CC3C1C1C2C31 | false | C1C2CC3C1C1C2C31 | C1C2CC3C1C1C2C31 | 106.168 | 30.174 | 1.5182 | 0 | 0 |
100,281 | 2.08708 | 1.32726 | 1.18516 | 2.7371 | 74.35 | -0.2418 | -0.0272 | 0.2146 | 1,208.5742 | 0.177928 | -461.367343 | -461.356161 | -461.355217 | -461.403503 | 39.786 | COC(C)(CO)C(C)=O | COC(C)(CO)C(C)=O | true | CCC(C)(CC)C(C)C | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
66,334 | 2.47189 | 1.34126 | 1.26291 | 1.1823 | 83.12 | -0.245 | 0.0094 | 0.2544 | 1,129.2619 | 0.158701 | -385.869087 | -385.860299 | -385.859355 | -385.902096 | 34.408 | OC1(CCCC=C1)C#C | C#CC1(O)C=CCCC1 | false | CCC1(C)CCCCC1 | C1=CCCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
58,619 | 2.35661 | 1.42495 | 1.09001 | 2.002 | 71.33 | -0.2507 | -0.0292 | 0.2215 | 1,174.7291 | 0.155629 | -460.163047 | -460.153088 | -460.152144 | -460.197971 | 36.257 | CC(O)C1(CO1)C(C)=O | CC(=O)C1(C(C)O)CO1 | false | CC(C)C1(C(C)C)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
55,422 | 2.56337 | 1.45159 | 0.99672 | 2.1818 | 72.6 | -0.2467 | -0.0324 | 0.2144 | 1,175.8994 | 0.148692 | -439.163948 | -439.155585 | -439.154641 | -439.19744 | 31.756 | NC(=O)C1CCCC1=O | NC(=O)C1CCCC1=O | true | CC(C)C1CCCC1C | O=C1CCCC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
127,529 | 4.01225 | 1.17847 | 0.91622 | 3.0975 | 73.05 | -0.2387 | -0.0703 | 0.1684 | 1,178.2055 | 0.089401 | -448.939296 | -448.931132 | -448.930188 | -448.973646 | 28.095 | CN1N=C(OC1=N)C#N | Cn1nc(C#N)oc1=N | false | CCC1CC(C)C(C)C1 | N=c1[nH]nco1 | 124.103 | 26.0437 | -0.63575 | 5 | 1 |
27,826 | 1.966 | 1.88102 | 0.96708 | 4.6327 | 72.08 | -0.2285 | -0.0334 | 0.1951 | 1,146.1839 | 0.114166 | -454.041732 | -454.033884 | -454.032939 | -454.074384 | 29.37 | CC1=NC(O)=CC(=O)N1 | Cc1nc(O)cc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1ccnc[nH]1 | 126.115 | 31.2595 | -0.21608 | 3 | 2 |
126,460 | 4.82001 | 1.05051 | 0.87175 | 5.8646 | 70.75 | -0.2731 | -0.1059 | 0.1671 | 1,275.5095 | 0.111637 | -453.946685 | -453.938576 | -453.937632 | -453.980406 | 29.033 | CCC1=NOC(=O)N=C1 | CCc1cnc(=O)on1 | false | CCC1CCC(C)CC1 | O=c1nccno1 | 126.115 | 29.946 | -0.0078 | 4 | 0 |
1,959 | 8.09937 | 1.41001 | 1.34165 | 2.352 | 58.03 | -0.2509 | -0.0229 | 0.228 | 878.0989 | 0.123924 | -345.646914 | -345.639701 | -345.638757 | -345.67851 | 25.835 | OC1CC(C1)C=O | O=CC1CC(O)C1 | false | CCC1CC(C)C1 | C1CCC1 | 100.117 | 24.7948 | -0.0438 | 2 | 1 |
121,130 | 2.80472 | 0.84983 | 0.78258 | 1.2953 | 89.2 | -0.2613 | 0.0798 | 0.341 | 1,624.0292 | 0.227402 | -389.486075 | -389.475322 | -389.474377 | -389.521826 | 40.286 | CC1(C)CCC1CCO | CC1(C)CCC1CCO | true | CCCC1CCC1(C)C | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
105,846 | 2.106 | 1.61322 | 1.21599 | 1.0012 | 73.79 | -0.2295 | 0.0153 | 0.2448 | 1,107.0997 | 0.147948 | -435.21218 | -435.203261 | -435.202317 | -435.245757 | 33.342 | CNC12C(N)C1OC2=N | CNC12C(=N)OC1C2N | false | CCC12C(C)CC1C2C | N=C1OC2CC12 | 127.147 | 32.3658 | -1.33843 | 4 | 3 |
104,061 | 2.8556 | 1.34252 | 1.20753 | 2.6478 | 78.34 | -0.2386 | 0.0746 | 0.3132 | 1,153.8624 | 0.181279 | -424.178437 | -424.169426 | -424.168482 | -424.212146 | 34.067 | COC1(C)CC2COC12 | COC1(C)CC2COC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
68,187 | 2.76993 | 1.3946 | 1.38306 | 1.2779 | 85.45 | -0.2319 | 0.0894 | 0.3212 | 1,129.7953 | 0.204915 | -388.290974 | -388.281921 | -388.280977 | -388.323761 | 36.601 | CC12CC(C1)C(C)(C)O2 | CC12CC(C1)C(C)(C)O2 | true | CC12CC(C1)C(C)(C)C2 | C1OC2CC1C2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
124,308 | 4.73991 | 0.95569 | 0.83065 | 2.7522 | 70.5 | -0.2513 | -0.0179 | 0.2334 | 1,345.5704 | 0.124753 | -434.094495 | -434.086018 | -434.085073 | -434.129145 | 29.712 | CC(=O)CC1=NNN=C1 | CC(=O)Cc1cn[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]n1 | 125.131 | 30.7677 | -0.0638 | 3 | 1 |
101,159 | 2.28146 | 1.20175 | 0.96538 | 3.0264 | 86.16 | -0.2268 | 0.0705 | 0.2973 | 1,370.3006 | 0.215507 | -405.522144 | -405.511345 | -405.510401 | -405.557629 | 40.132 | CC(CO)N1C(C)C1C | CC(CO)N1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CN1 | 129.203 | 37.3108 | 0.4598 | 2 | 1 |
39,527 | 3.12765 | 2.05139 | 1.59706 | 3.3962 | 67.73 | -0.2456 | -0.0095 | 0.2361 | 846.884 | 0.127143 | -437.8411 | -437.834915 | -437.833971 | -437.871427 | 25.456 | C1N=C2OCOC3C1C23 | C1OC2=NCC3C(O1)C23 | false | C1CC2CCC3C(C1)C23 | C1OC2=NCC3C(O1)C23 | 125.127 | 30.107 | 0.0174 | 3 | 0 |
118,576 | 1.58527 | 0.86043 | 0.59129 | 1.329 | 93.62 | -0.261 | 0.0788 | 0.3398 | 2,022.2227 | 0.249937 | -390.701667 | -390.689404 | -390.68846 | -390.740378 | 43.447 | CCCC(CO)CCC | CCCC(CO)CCC | true | CCCC(CC)CCC | 130.231 | 40.3918 | 2.1951 | 1 | 1 | |
126,033 | 3.01192 | 1.63774 | 1.11314 | 2.9594 | 70.43 | -0.2276 | -0.0109 | 0.2167 | 1,050.2855 | 0.125866 | -437.868268 | -437.860991 | -437.860047 | -437.900251 | 27.684 | CC1COC2=CON=C12 | CC1COc2conc21 | false | CC1CCC2CCCC12 | c1onc2c1OCC2 | 125.127 | 30.413 | 1.1705 | 3 | 0 |
111,999 | 2.75918 | 1.30076 | 1.14217 | 1.4889 | 83.06 | -0.2216 | 0.0071 | 0.2287 | 1,193.1883 | 0.183164 | -387.083739 | -387.075111 | -387.074167 | -387.116804 | 33.957 | CCC1C=CC2C(O)C12 | CCC1C=CC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
119,386 | 3.05949 | 1.08601 | 0.95832 | 1.4954 | 72.73 | -0.2517 | 0.0638 | 0.3155 | 1,303.4628 | 0.157525 | -460.077924 | -460.069036 | -460.068092 | -460.112265 | 32.848 | COCC12CC(O1)C2O | COCC12CC(O1)C2O | true | CCCC12CC(C1)C2C | C1C2CC1O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
29,289 | 5.74297 | 0.93951 | 0.85342 | 2.0701 | 74.52 | -0.1966 | 0.0083 | 0.2049 | 1,323.4555 | 0.124968 | -437.879274 | -437.871249 | -437.870304 | -437.912268 | 29.992 | NC1=COC(=C1)C1CO1 | Nc1coc(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CO2)c1 | 125.127 | 31.8134 | 0.9331 | 3 | 1 |
82,790 | 3.09433 | 1.95106 | 1.80074 | 2.2834 | 68.66 | -0.2313 | 0.0796 | 0.3109 | 830.5997 | 0.138723 | -421.772878 | -421.766803 | -421.765859 | -421.803012 | 26.201 | OC1C2OC3C4C3C2C14 | OC1C2OC3C4C1C2C34 | false | CC1C2CC3C4C1C2C34 | C1C2OC3C4C1C2C34 | 124.139 | 28.6278 | -0.3797 | 2 | 1 |
26,798 | 3.78456 | 1.12881 | 0.87462 | 5.8311 | 77.17 | -0.2087 | -0.0282 | 0.1805 | 1,229.9209 | 0.103499 | -429.093283 | -429.084926 | -429.083982 | -429.126218 | 30.518 | NC1=C(N)N=C(N1)C#N | N#Cc1nc(N)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 123.119 | 32.1275 | -0.55422 | 4 | 3 |
21,123 | 5.40908 | 1.6109 | 1.25079 | 1.1657 | 66.94 | -0.2554 | -0.0602 | 0.1952 | 908.5936 | 0.095797 | -394.753027 | -394.746096 | -394.745152 | -394.78468 | 24.49 | CN=C1C=NOC=N1 | CN=c1cnocn1 | false | CCC1CCCCC1 | N=c1cnocn1 | 111.104 | 25.785 | -0.3999 | 4 | 0 |
123,410 | 4.63923 | 0.89775 | 0.8531 | 2.0406 | 81.25 | -0.2391 | 0.0277 | 0.2668 | 1,406.7927 | 0.161755 | -382.081338 | -382.073159 | -382.072215 | -382.115569 | 30.76 | C(C1CC1)C1=NNC=C1 | c1cc(CC2CC2)n[nH]1 | false | C1CCC(CC2CC2)C1 | c1cc(CC2CC2)n[nH]1 | 122.171 | 35.0157 | 1.3622 | 1 | 1 |
100,895 | 1.85035 | 1.12227 | 1.00336 | 3.3294 | 72.66 | -0.2561 | 0.0249 | 0.2809 | 1,345.1485 | 0.158194 | -456.332241 | -456.321755 | -456.320811 | -456.368357 | 36.884 | CNC(C#N)C(O)CO | CNC(C#N)C(O)CO | true | CCC(C)C(CC)CC | 130.147 | 31.5533 | -1.54882 | 4 | 3 | |
119,238 | 1.94529 | 1.41147 | 1.00861 | 2.5732 | 76.47 | -0.2517 | -0.0341 | 0.2176 | 1,264.1209 | 0.168604 | -440.259859 | -440.24973 | -440.248785 | -440.29523 | 35.837 | COCC1(NC1C)C=O | COCC1(C=O)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
76,503 | 2.95845 | 1.27929 | 1.14043 | 1.5078 | 79.75 | -0.2201 | 0.0721 | 0.2922 | 1,164.6146 | 0.170531 | -403.07785 | -403.069121 | -403.068176 | -403.110926 | 33.795 | CC1C(O)C11CC2NC12 | CC1C(O)C12CC1NC12 | false | CC1C(C)C12CC1CC12 | C1CC12CC1NC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
68,026 | 2.52426 | 1.74987 | 1.30993 | 1.3689 | 81.49 | -0.2438 | 0.0782 | 0.322 | 1,052.4492 | 0.183334 | -387.057987 | -387.050106 | -387.049161 | -387.089472 | 33.419 | CC12CC(O)(C1)C1CC21 | CC12CC(O)(C1)C1CC12 | false | CC12CC(C)(C1)C1CC12 | C1C2CC1C1CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
128,564 | 6.96377 | 0.88285 | 0.78749 | 7.6926 | 72.45 | -0.2421 | -0.0238 | 0.2183 | 1,357.3724 | 0.102249 | -432.885839 | -432.877805 | -432.876861 | -432.918923 | 28.633 | COC1=CC(=NN1)C#N | COc1cc(C#N)n[nH]1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 123.115 | 29.8547 | 0.28998 | 3 | 1 |
123,323 | 1.98186 | 1.97621 | 0.98952 | 3.8022 | 72.99 | -0.2762 | -0.0732 | 0.203 | 1,073.1414 | 0.063907 | -414.295432 | -414.28798 | -414.287036 | -414.327613 | 27.39 | C#CC1=NON=C1C#C | C#Cc1nonc1C#C | false | CCC1CCCC1CC | c1cnon1 | 118.095 | 30.168 | 0.0322 | 3 | 0 |
116,416 | 2.13643 | 1.66596 | 1.18391 | 3.905 | 69.01 | -0.2418 | 0.0201 | 0.262 | 1,102.824 | 0.148284 | -476.242946 | -476.234072 | -476.233128 | -476.276934 | 31.866 | COC1OCCNC1=O | COC1OCCNC1=O | true | CCC1CCCCC1C | O=C1COCCN1 | 131.131 | 29.7587 | -0.8947 | 3 | 1 |
129,082 | 3.70656 | 1.30806 | 0.96685 | 2.3169 | 75.96 | -0.268 | -0.0771 | 0.1908 | 1,109.0988 | 0.077115 | -431.60482 | -431.597481 | -431.596537 | -431.637041 | 26.899 | N=C1C=NOC(=N1)C#C | C#Cc1nc(=N)cno1 | false | CCC1CCCC(C)C1 | N=c1cnocn1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
119,744 | 3.57989 | 0.99366 | 0.88991 | 0.9191 | 71.24 | -0.2462 | 0.0529 | 0.2991 | 1,335.5372 | 0.158318 | -460.108624 | -460.099786 | -460.098842 | -460.142833 | 32.226 | OCCC12COC1CO2 | OCCC12COC1CO2 | true | CCCC12CCC1CC2 | C1OC2COC12 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
129,596 | 3.01547 | 1.35172 | 0.98497 | 3.9778 | 74.91 | -0.2099 | 0.014 | 0.224 | 1,175.3138 | 0.137233 | -417.990684 | -417.982615 | -417.981671 | -418.023871 | 30.573 | NC1=C(C=NO1)C1CC1 | Nc1oncc1C1CC1 | false | CC1CCCC1C1CC1 | c1nocc1C1CC1 | 124.143 | 32.8904 | 1.1342 | 3 | 1 |
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