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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
104,679 | 2.06443 | 1.81299 | 1.14579 | 2.0128 | 74.83 | -0.2207 | 0.0552 | 0.2759 | 1,118.6495 | 0.170877 | -440.183 | -440.174079 | -440.173135 | -440.216966 | 33.609 | COC1(CO)C2CC1N2 | COC1(CO)C2CC1N2 | true | CCC1(CC)C2CC1C2 | C1C2CC1N2 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
34,545 | 4.19608 | 1.2814 | 1.17053 | 1.1005 | 87.09 | -0.2144 | -0.0194 | 0.1949 | 1,077.611 | 0.13714 | -347.497137 | -347.49016 | -347.489216 | -347.528283 | 28.919 | C#CC1=CC2CC3C2C13 | C#CC1=CC2CC3C1C23 | false | CCC1CC2CC3C1C23 | C1=CC2C3CC1C23 | 116.163 | 35.493 | 1.4417 | 0 | 0 |
47,798 | 2.17089 | 1.82471 | 1.21135 | 2.8292 | 81.93 | -0.237 | -0.0115 | 0.2255 | 1,098.4764 | 0.185024 | -387.115714 | -387.107724 | -387.10678 | -387.148033 | 31.982 | O=C1CCCCC2CC12 | O=C1CCCCC2CC12 | true | CC1CCCCC2CC12 | O=C1CCCCC2CC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
15,135 | 9.70878 | 0.71066 | 0.69189 | 2.5209 | 68.08 | -0.2622 | 0.0221 | 0.2843 | 1,579.454 | 0.140877 | -400.967637 | -400.958859 | -400.957915 | -401.002888 | 29.468 | N=COCCC1CO1 | N=COCCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
26,984 | 3.33382 | 1.28436 | 0.97051 | 2.4438 | 71.84 | -0.1951 | 0.0245 | 0.2196 | 1,146.592 | 0.113578 | -416.849487 | -416.841294 | -416.84035 | -416.882718 | 30.16 | NC1=C(CC#N)C=CO1 | N#CCc1ccoc1N | false | CCCC1CCCC1C | c1ccoc1 | 122.127 | 32.4374 | 0.92788 | 3 | 1 |
44,490 | 3.78884 | 1.61412 | 1.49872 | 4.3789 | 70.32 | -0.2624 | 0.014 | 0.2764 | 908.1124 | 0.140149 | -421.861473 | -421.855488 | -421.854543 | -421.89167 | 25.354 | O=C1OC2C3CC2C1C3 | O=C1OC2C3CC1C2C3 | false | CC1CC2C3CC1C2C3 | O=C1OC2C3CC1C2C3 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
113,580 | 4.17931 | 0.90272 | 0.83207 | 1.5448 | 82.55 | -0.2373 | 0.0747 | 0.312 | 1,478.1967 | 0.19514 | -404.331689 | -404.322526 | -404.321582 | -404.366357 | 34.23 | CCC1NC11CCOC1 | CCC1NC12CCOC2 | false | CCC1CC12CCCC2 | C1CC2(CN2)CO1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
60,889 | 2.86961 | 1.28433 | 1.06344 | 2.8683 | 76.14 | -0.2412 | -0.024 | 0.2172 | 1,178.929 | 0.157022 | -422.969171 | -422.960281 | -422.959336 | -423.004304 | 32.585 | CC(C=O)C12CC(C1)O2 | CC(C=O)C12CC(C1)O2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
102,178 | 2.20322 | 1.06582 | 0.77757 | 4.1686 | 86.6 | -0.2892 | 0.0376 | 0.3269 | 1,510.3806 | 0.193531 | -367.225124 | -367.215062 | -367.214118 | -367.260628 | 36.827 | CCC(CC#N)C1CC1 | CCC(CC#N)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
83,403 | 2.71144 | 1.33896 | 1.11607 | 2.9651 | 73 | -0.244 | 0.0172 | 0.2612 | 1,145.9135 | 0.14697 | -439.077929 | -439.068978 | -439.068033 | -439.111663 | 33.198 | CC1C2OCC12C(N)=O | CC1C2OCC12C(N)=O | true | CC(C)C12CCC1C2C | C1OC2CC12 | 127.143 | 30.5314 | -0.4934 | 2 | 1 |
104,078 | 2.35717 | 1.521 | 1.23476 | 3.4829 | 74.49 | -0.2185 | -0.0283 | 0.1902 | 1,078.4668 | 0.147519 | -439.120357 | -439.111481 | -439.110537 | -439.15366 | 33.417 | CC1(CO)NC=CC1=O | CC1(CO)NC=CC1=O | true | CCC1(C)CCCC1C | O=C1C=CNC1 | 127.143 | 32.7735 | -0.5766 | 3 | 2 |
52,353 | 6.66622 | 0.51385 | 0.49676 | 6.4494 | 81.88 | -0.2715 | -0.042 | 0.2295 | 2,058.2058 | 0.112114 | -416.822192 | -416.812738 | -416.811794 | -416.858075 | 31.85 | O=CNCCC#CC#N | N#CC#CCCNC=O | false | CCCCCCCCC | 122.127 | 32.0727 | -0.35052 | 2 | 1 | |
60,392 | 3.57322 | 0.66915 | 0.60628 | 1.182 | 94.33 | -0.2194 | 0.0849 | 0.3043 | 1,985.7535 | 0.238636 | -369.594637 | -369.583419 | -369.582474 | -369.631851 | 41.147 | CC(C)CCN1CC1C | CC(C)CCN1CC1C | true | CC(C)CCC1CC1C | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
30,266 | 4.61253 | 1.20947 | 0.99242 | 4.4142 | 81.38 | -0.2103 | 0.0392 | 0.2495 | 1,197.6121 | 0.163251 | -382.125677 | -382.118173 | -382.117228 | -382.157672 | 29.304 | CC1CN2C=NC=C2C1 | CC1Cc2cncn2C1 | false | CC1CC2CCCC2C1 | c1ncn2c1CCC2 | 122.171 | 35.095 | 1.0753 | 2 | 0 |
49,436 | 2.87846 | 1.6831 | 1.44434 | 1.3828 | 73.84 | -0.2337 | -0.0273 | 0.2064 | 955.5509 | 0.14943 | -401.925066 | -401.917842 | -401.916898 | -401.957 | 28.095 | O=CC1C2C3CCC1N23 | O=CC1C2CCC3C1N23 | false | CCC1C2CCC3C1C23 | C1CC2C3CC1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
40,099 | 3.27997 | 1.50572 | 1.28172 | 0.5245 | 70.75 | -0.244 | 0.061 | 0.305 | 1,011.686 | 0.149614 | -439.040073 | -439.032832 | -439.031888 | -439.071991 | 28.436 | C1NC11CC2OCOC12 | C1OC2CC3(CN3)C2O1 | false | C1CC2CC3(CC3)C2C1 | C1OC2CC3(CN3)C2O1 | 127.143 | 29.9637 | -0.5264 | 3 | 1 |
41,620 | 3.37609 | 1.49088 | 1.26477 | 0.4332 | 88.54 | -0.2207 | 0.0235 | 0.2442 | 1,074.6877 | 0.18555 | -349.928313 | -349.92112 | -349.920176 | -349.959737 | 29.988 | C1CC2C1C=C1CCC21 | C1=C2CCC2C2CCC12 | false | C1CC2C1CC1CCC12 | C1=C2CCC2C2CCC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
65,436 | 3.85779 | 0.79381 | 0.74269 | 1.9618 | 84.37 | -0.2418 | -0.0249 | 0.217 | 1,548.5641 | 0.155358 | -385.855556 | -385.84546 | -385.844516 | -385.891487 | 36.285 | CC1(CC1CC=O)C#C | C#CC1(C)CC1CC=O | false | CCCC1CC1(C)CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
96,777 | 1.98469 | 1.84923 | 1.09231 | 2.0236 | 76.47 | -0.258 | -0.0138 | 0.2441 | 1,103.1359 | 0.124083 | -396.891054 | -396.882756 | -396.881812 | -396.92425 | 30.137 | CN=C1C(C#N)C2CN12 | CN=C1C(C#N)C2CN12 | true | CCC1C(CC)C2CC12 | N=C1CC2CN12 | 121.143 | 32.956 | -0.14772 | 2 | 0 |
79,110 | 2.48711 | 1.92948 | 1.51966 | 2.8029 | 70.68 | -0.2323 | -0.01 | 0.2222 | 917.8048 | 0.137308 | -421.823465 | -421.816358 | -421.815414 | -421.854855 | 28.632 | OC1C2C3CC(=O)C1C23 | O=C1CC2C3C(O)C1C23 | false | CC1CC2C3C(C)C1C23 | O=C1CC2C3CC1C23 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
103,168 | 1.97901 | 1.47964 | 1.07808 | 2.2849 | 81.89 | -0.2455 | 0.0586 | 0.3041 | 1,262.1018 | 0.203726 | -425.422646 | -425.412152 | -425.411208 | -425.457562 | 39.582 | CC1CC(C)C1(O)CO | CC1CC(C)C1(O)CO | true | CCC1(C)C(C)CC1C | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
116,073 | 2.62775 | 1.28262 | 0.90542 | 4.6471 | 77.83 | -0.2416 | 0.0474 | 0.289 | 1,312.9847 | 0.17155 | -440.311517 | -440.302539 | -440.301595 | -440.345866 | 33.101 | CCC1CCOC(=N)O1 | CCC1CCOC(=N)O1 | true | CCC1CCCC(C)C1 | N=C1OCCCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
22,829 | 2.28907 | 1.54168 | 0.97126 | 1.5737 | 71.59 | -0.2533 | -0.0037 | 0.2496 | 1,191.3347 | 0.147363 | -476.178267 | -476.169672 | -476.168728 | -476.211534 | 32.293 | CC1OCOCC1=NO | CC1OCOCC1=NO | true | CCC1CCCCC1C | N=C1COCOC1 | 131.131 | 30.5875 | 0.2094 | 4 | 1 |
107,471 | 2.16164 | 1.55676 | 1.26552 | 1.6452 | 78.22 | -0.2459 | 0.0698 | 0.3157 | 1,138.6565 | 0.179752 | -424.199958 | -424.190279 | -424.189335 | -424.234038 | 36.885 | CCC12OC1CC2(C)O | CCC12OC1CC2(C)O | true | CCC12CC1CC2(C)C | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
20,641 | 3.99333 | 1.86837 | 1.28298 | 3.3545 | 64.33 | -0.2476 | -0.0648 | 0.1828 | 884.7583 | 0.095178 | -398.602203 | -398.595341 | -398.594397 | -398.633422 | 25.026 | CC1=CC(=O)C=NO1 | Cc1cc(=O)cno1 | false | CC1CCCC(C)C1 | O=c1cconc1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
128,037 | 4.2365 | 0.99567 | 0.91194 | 4.643 | 67.37 | -0.2678 | -0.0371 | 0.2307 | 1,274.522 | 0.099214 | -469.965217 | -469.957035 | -469.956091 | -469.999278 | 28.3 | CN=COC1=CN=NO1 | CN=COc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 127.103 | 29.342 | 0.1065 | 5 | 0 |
16,130 | 4.30981 | 1.92974 | 1.5676 | 2.5445 | 59.59 | -0.2569 | -0.0352 | 0.2217 | 784.3273 | 0.09579 | -398.598749 | -398.592422 | -398.591478 | -398.629312 | 23.596 | O=CC12CC1N=CO2 | O=CC12CC1N=CO2 | true | CCC12CCCC1C2 | C1=NC2CC2O1 | 111.1 | 26.777 | -0.2451 | 3 | 0 |
13,880 | 3.88415 | 1.41853 | 1.30836 | 1.5297 | 76.44 | -0.243 | 0.0162 | 0.2592 | 1,041.7139 | 0.177476 | -349.020635 | -349.012235 | -349.011291 | -349.053594 | 31.763 | CC(O)C1CCC=C1 | CC(O)C1C=CCC1 | false | CC(C)C1CCCC1 | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
39,937 | 3.01818 | 1.65187 | 1.25921 | 1.8787 | 77.29 | -0.2284 | 0.0272 | 0.2557 | 1,017.6372 | 0.149444 | -401.931532 | -401.924318 | -401.923374 | -401.963207 | 29.16 | C1CC11N=COC2CC12 | C1=NC2(CC2)C2CC2O1 | false | C1CC2CC2C2(C1)CC2 | C1=NC2(CC2)C2CC2O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
108,884 | 3.23037 | 0.97077 | 0.88953 | 4.9258 | 78.97 | -0.26 | -0.0067 | 0.2532 | 1,375.489 | 0.147429 | -401.966942 | -401.957969 | -401.957025 | -402.001522 | 32.076 | CCC1=CC(OC1)C#N | CCC1=CC(C#N)OC1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
5,471 | 3.76332 | 1.99376 | 1.30329 | 4.6532 | 57.41 | -0.2514 | -0.0516 | 0.1997 | 821.5823 | 0.062123 | -413.499938 | -413.493744 | -413.492799 | -413.530493 | 22.256 | OC1=C(OC=N1)C#N | N#Cc1ocnc1O | false | CCC1CCCC1C | c1cocn1 | 110.072 | 22.8828 | 0.25188 | 4 | 1 |
49,002 | 2.56693 | 1.64544 | 1.16014 | 2.5784 | 64.58 | -0.2743 | -0.0602 | 0.2141 | 1,017.5377 | 0.099705 | -473.784079 | -473.776562 | -473.775618 | -473.816586 | 27.358 | N=C1OC2(COC12)C=O | N=C1OC2(C=O)COC12 | false | CCC12CCC1C(C)C2 | N=C1OC2COC12 | 127.099 | 27.3467 | -0.66963 | 4 | 1 |
31,478 | 6.43828 | 0.87678 | 0.77768 | 4.0125 | 78.52 | -0.2092 | 0.0111 | 0.2203 | 1,389.7743 | 0.112643 | -416.811012 | -416.802457 | -416.801513 | -416.844706 | 31.132 | OCC1=NC(=CN1)C#C | C#Cc1c[nH]c(CO)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 122.127 | 32.4455 | -0.1167 | 2 | 2 |
41,454 | 2.83332 | 2.20117 | 1.67016 | 0.7223 | 75.26 | -0.2234 | 0.0382 | 0.2616 | 860.5573 | 0.149251 | -401.791531 | -401.785118 | -401.784174 | -401.821785 | 27.474 | C1OC23CCN4C2CC134 | C1CC23OCC24CC3N14 | false | C1CC23CCC24CC3C14 | C1CC23OCC24CC3N14 | 123.155 | 31.142 | -0.0142 | 2 | 0 |
125,221 | 4.46017 | 1.03593 | 0.84511 | 4.5968 | 73.76 | -0.2404 | -0.0109 | 0.2295 | 1,316.1408 | 0.1255 | -434.137693 | -434.128739 | -434.127795 | -434.172174 | 31.658 | CC1=CC(=NN1)C(N)=O | Cc1cc(C(N)=O)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.131 | 31.8426 | -0.18298 | 2 | 2 |
73,002 | 2.60678 | 1.6713 | 1.27092 | 2.9303 | 66.43 | -0.2291 | -0.0398 | 0.1893 | 992.6914 | 0.123066 | -474.972835 | -474.964874 | -474.96393 | -475.00487 | 31.126 | OC12CNC1C2(O)C=O | O=CC1(O)C2NCC21O | false | CCC1(C)C2CCC21C | C1NC2CC12 | 129.115 | 27.7543 | -2.3671 | 4 | 3 |
36,708 | 5.09305 | 0.82528 | 0.78534 | 2.0587 | 71.86 | -0.2622 | 0.0161 | 0.2783 | 1,434.4897 | 0.1234 | -437.852396 | -437.843943 | -437.842999 | -437.886677 | 30.181 | C#CCOC1CN=CO1 | C#CCOC1CN=CO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 125.127 | 33.017 | 0.0208 | 3 | 0 |
55,493 | 5.87558 | 0.54587 | 0.5167 | 2.4084 | 83.71 | -0.2456 | -0.0152 | 0.2304 | 2,091.0919 | 0.130898 | -384.645667 | -384.634937 | -384.633993 | -384.685308 | 36.113 | CC(=O)CC#CCC#C | C#CCC#CCC(C)=O | false | CCCCCCC(C)C | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
47,372 | 2.32673 | 1.51634 | 1.21353 | 4.0054 | 68.45 | -0.2596 | -0.0384 | 0.2212 | 1,057.9465 | 0.125054 | -437.917317 | -437.909388 | -437.908444 | -437.950254 | 29.322 | O=C1CCOC(C1)C#N | N#CC1CC(=O)CCO1 | false | CCC1CCCC(C)C1 | O=C1CCOCC1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
11,437 | 4.20377 | 1.26546 | 1.02093 | 3.9341 | 67.99 | -0.2338 | -0.0109 | 0.2229 | 1,126.5783 | 0.15364 | -384.972299 | -384.964161 | -384.963217 | -385.005241 | 29.995 | OCC1CCC(=O)C1 | O=C1CCC(CO)C1 | false | CCC1CCC(C)C1 | O=C1CCCC1 | 114.144 | 29.4338 | 0.3479 | 2 | 1 |
38,494 | 3.30433 | 1.65145 | 1.53531 | 1.2271 | 80.7 | -0.2074 | 0.0658 | 0.2732 | 960.6666 | 0.173795 | -365.945263 | -365.938397 | -365.937453 | -365.975967 | 29.399 | C1C2N1CC13CC21CC3 | C1C2N1CC13CCC21C3 | false | C1C2CC34CCC3(C4)C12 | C1C2N1CC13CCC21C3 | 121.183 | 34.078 | 0.8545 | 1 | 0 |
114,009 | 2.93582 | 0.73483 | 0.62552 | 2.2868 | 84.85 | -0.2299 | -0.023 | 0.2069 | 1,813.5322 | 0.191753 | -404.328423 | -404.318033 | -404.317089 | -404.365269 | 36.726 | CCN1CC1CCC=O | CCN1CC1CCC=O | true | CCCCC1CC1CC | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
52,551 | 3.55758 | 0.68609 | 0.632 | 3.8612 | 88.51 | -0.244 | -0.0123 | 0.2317 | 1,876.9528 | 0.167774 | -403.167917 | -403.156578 | -403.155634 | -403.207261 | 38.538 | CC#CC(=O)NC(C)C | CC#CC(=O)NC(C)C | true | CCCC(C)CC(C)C | 125.171 | 36.7287 | 0.5343 | 1 | 1 | |
69,212 | 2.69909 | 1.69097 | 1.20553 | 1.2695 | 72.07 | -0.2583 | -0.0203 | 0.2381 | 1,022.5563 | 0.125387 | -434.099446 | -434.09162 | -434.090676 | -434.131664 | 29.846 | CC12CN1C(=N)NC2=O | CC12CN1C(=N)NC2=O | true | CC1CC(C)C2(C)CC12 | N=C1NC(=O)C2CN12 | 125.131 | 30.9804 | -0.87473 | 2 | 2 |
54,586 | 2.71134 | 1.35322 | 1.24718 | 2.7452 | 75.02 | -0.2443 | -0.0182 | 0.2261 | 1,113.2733 | 0.157742 | -423.009618 | -423.000683 | -422.999739 | -423.044765 | 32.218 | CC(=O)C12CCC1OC2 | CC(=O)C12CCC1OC2 | true | CC(C)C12CCC1CC2 | C1CC2OCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
57,727 | 2.60197 | 1.00203 | 0.95303 | 4.2656 | 76.52 | -0.2491 | -0.0259 | 0.2232 | 1,349.0324 | 0.167851 | -440.326841 | -440.316237 | -440.315293 | -440.363266 | 37.294 | CC(C)(CNC=O)C=O | CC(C)(C=O)CNC=O | false | CCCCC(C)(C)CC | 129.159 | 33.9117 | -0.0425 | 2 | 1 | |
112,833 | 2.69601 | 1.33647 | 1.04144 | 3.7266 | 74.92 | -0.2355 | 0.068 | 0.3036 | 1,204.3053 | 0.17172 | -440.262551 | -440.253912 | -440.252968 | -440.295905 | 33.079 | CC1OC(CO)C2NC12 | CC1OC(CO)C2NC12 | true | CCC1CC(C)C2CC12 | C1OCC2NC12 | 129.159 | 32.1325 | -0.8936 | 3 | 2 |
98,890 | 3.21154 | 1.17113 | 0.99157 | 2.9923 | 72.55 | -0.2208 | 0.0347 | 0.2555 | 1,251.7272 | 0.16044 | -456.345242 | -456.336052 | -456.335108 | -456.380233 | 32.587 | CNC(=N)C1OCCO1 | CNC(=N)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 130.147 | 32.4784 | -0.44403 | 3 | 2 |
57,549 | 3.69134 | 0.62078 | 0.60886 | 4.2372 | 90.44 | -0.3109 | 0.0372 | 0.3481 | 1,940.229 | 0.215152 | -368.448644 | -368.437478 | -368.436534 | -368.48524 | 40.9 | CC(C)(C)CCCC#N | CC(C)(C)CCCC#N | true | CCCCCC(C)(C)C | 125.215 | 38.919 | 2.72638 | 1 | 0 | |
49,358 | 2.00967 | 1.61883 | 1.24481 | 5.6839 | 65.27 | -0.2982 | -0.0452 | 0.2529 | 1,016.3781 | 0.076348 | -431.662006 | -431.653771 | -431.652827 | -431.69555 | 27.956 | O=CN1C(C#N)C1C#N | N#CC1C(C#N)N1C=O | false | CCC1C(CC)C1CC | C1CN1 | 121.099 | 26.705 | -0.75724 | 3 | 0 |
111,578 | 3.20162 | 1.33737 | 1.22869 | 1.6699 | 84.3 | -0.2023 | 0.0803 | 0.2826 | 1,142.9119 | 0.196392 | -367.152515 | -367.144638 | -367.143694 | -367.18498 | 31.622 | CCC1C2CN3CC1C23 | CCC1C2CN3CC1C23 | true | CCC1C2CC3CC1C32 | C1C2CN3CC1C23 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
10,973 | 2.72223 | 2.52692 | 1.8312 | 2.4603 | 64.28 | -0.2437 | -0.0104 | 0.2333 | 791.6215 | 0.130439 | -383.740538 | -383.733439 | -383.732495 | -383.771628 | 27.049 | CC12CCC(O1)C2=O | CC12CCC(O1)C2=O | true | CC1C2CCC1(C)C2 | O=C1C2CCC1O2 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
80,820 | 2.05707 | 1.70049 | 1.23033 | 2.2502 | 69.14 | -0.2497 | 0.0021 | 0.2518 | 1,041.8004 | 0.110203 | -457.648528 | -457.640373 | -457.639429 | -457.680974 | 31.547 | OC1C2OC1(C#C)C2O | C#CC12OC(C1O)C2O | false | CCC12CC(C1C)C2C | C1C2CC1O2 | 126.111 | 28.4506 | -1.5074 | 3 | 2 |
49,768 | 2.24281 | 1.65941 | 1.09812 | 3.0437 | 74.34 | -0.2454 | -0.0328 | 0.2126 | 1,099.3467 | 0.134919 | -421.821132 | -421.813043 | -421.812098 | -421.854744 | 29.921 | O=CC1C=CCC11CO1 | O=CC1C=CCC12CO2 | false | CCC1CCCC12CC2 | C1=CCC2(C1)CO2 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
89,579 | 3.75235 | 0.98637 | 0.95049 | 0.0816 | 92.38 | -0.2751 | 0.0785 | 0.3536 | 1,418.1173 | 0.230758 | -352.372276 | -352.363098 | -352.362154 | -352.406656 | 35.918 | CC1CC2(C1)CCCC2 | CC1CC2(CCCC2)C1 | false | CC1CC2(CCCC2)C1 | C1CCC2(C1)CCC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
114,052 | 2.83841 | 1.15975 | 0.9774 | 0.2845 | 71.73 | -0.2308 | 0.0711 | 0.3019 | 1,245.4013 | 0.157744 | -460.113051 | -460.103726 | -460.102782 | -460.146829 | 35.247 | OCC1CC2(O)C(O)C12 | OCC1CC2(O)C(O)C12 | true | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
71,126 | 2.82504 | 1.86 | 1.58894 | 0.8263 | 77 | -0.22 | 0.0813 | 0.3014 | 940.629 | 0.173613 | -403.145893 | -403.138657 | -403.137713 | -403.177003 | 29.986 | CC12CC3C(CO1)N3C2 | CC12CC3C(CO1)N3C2 | true | CC12CCC3C(C1)C3C2 | C1OC2CC3C1N3C2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
45,089 | 2.80148 | 1.71867 | 1.25959 | 2.9701 | 75.39 | -0.2352 | -0.0149 | 0.2204 | 1,006.0196 | 0.149683 | -401.929323 | -401.922204 | -401.921259 | -401.960723 | 28.963 | O=C1CC2CN2C2CC12 | O=C1CC2CN2C2CC12 | true | CC1CC2CC2C2CC12 | O=C1CC2CN2C2CC12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
97,722 | 4.93863 | 0.68099 | 0.65197 | 1.99 | 88.84 | -0.2283 | 0.0269 | 0.2553 | 1,756.6336 | 0.158887 | -385.828723 | -385.819548 | -385.818603 | -385.863985 | 33.526 | OCC#CC12CC1CC2 | OCC#CC12CCC1C2 | false | CCCCC12CCC1C2 | C1CC2CC12 | 122.167 | 34.6358 | 0.7822 | 1 | 1 |
68,275 | 2.42599 | 1.52003 | 1.47155 | 4.1688 | 73.28 | -0.248 | 0.0204 | 0.2683 | 1,002.685 | 0.136095 | -417.961839 | -417.953486 | -417.952542 | -417.994254 | 32.483 | NC12CC(C1)C2(O)C#N | N#CC1(O)C2CC1(N)C2 | false | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 124.143 | 30.2052 | -0.63782 | 3 | 2 |
123,872 | 5.03077 | 1.05223 | 0.89806 | 2.6379 | 79.4 | -0.1844 | 0.0311 | 0.2155 | 1,274.9735 | 0.150847 | -398.119433 | -398.111698 | -398.110754 | -398.152333 | 29.078 | C1CN(C1)C1=CNN=C1 | c1n[nH]cc1N1CCC1 | false | C1CCC(C2CCC2)C1 | c1n[nH]cc1N1CCC1 | 123.159 | 35.4177 | 0.6198 | 2 | 1 |
53,140 | 2.98449 | 1.10263 | 0.93625 | 3.7396 | 74.67 | -0.25 | -0.0081 | 0.2419 | 1,277.2222 | 0.110869 | -420.594103 | -420.585586 | -420.584642 | -420.631179 | 29.797 | CC#CC1C2OC(=O)C12 | CC#CC1C2OC(=O)C12 | true | CCCC1C2CC(C)C12 | O=C1OC2CC12 | 122.123 | 30.31 | 0.1811 | 2 | 0 |
17,453 | 3.38091 | 2.12564 | 1.66608 | 1.3386 | 75.04 | -0.2317 | 0.0867 | 0.3184 | 858.8835 | 0.165647 | -327.863457 | -327.855942 | -327.854998 | -327.894615 | 29.679 | CN1C2C3CC3(C)C12 | CN1C2C3CC3(C)C21 | false | CC1C2C3CC3(C)C12 | C1C2C1C1NC21 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
35,045 | 2.59891 | 1.48259 | 1.46649 | 1.7155 | 79.73 | -0.2284 | 0.0064 | 0.2349 | 1,010.011 | 0.135954 | -384.63676 | -384.62892 | -384.627975 | -384.669155 | 30.429 | C#CC1C2OCC=CC12 | C#CC1C2C=CCOC12 | false | CCC1C2CCCCC12 | C1=CC2CC2OC1 | 120.151 | 34.693 | 0.8206 | 1 | 0 |
862 | 6.18675 | 2.12951 | 1.61604 | 0.1269 | 64.89 | -0.2015 | 0.0273 | 0.2289 | 776.8712 | 0.124938 | -308.565933 | -308.558908 | -308.557964 | -308.596797 | 25.372 | CC1=CC=C(C)O1 | Cc1ccc(C)o1 | false | CC1CCC(C)C1 | c1ccoc1 | 96.129 | 28.182 | 1.89644 | 1 | 0 |
121,218 | 2.54697 | 1.08825 | 0.82432 | 2.1611 | 73.59 | -0.2472 | -0.0343 | 0.2128 | 1,414.2426 | 0.156496 | -460.129399 | -460.119594 | -460.11865 | -460.165863 | 33.203 | COCC1OCC1C=O | COCC1OCC1C=O | true | CCCC1CCC1CC | C1COC1 | 130.143 | 31.17 | -0.1533 | 3 | 0 |
95,055 | 2.76762 | 1.55773 | 1.23112 | 4.7161 | 70.93 | -0.2289 | 0.0057 | 0.2346 | 1,052.4302 | 0.149221 | -439.107271 | -439.099555 | -439.098611 | -439.139578 | 29.508 | CN1CCC2OC(=O)C12 | CN1CCC2OC(=O)C21 | false | CC1CCC2CC(C)C12 | O=C1OC2CCNC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
102,735 | 2.85272 | 1.0171 | 0.79023 | 3.2077 | 77.54 | -0.2469 | 0.0175 | 0.2644 | 1,443.6708 | 0.157801 | -419.169781 | -419.160064 | -419.15912 | -419.205169 | 34.134 | COC(CN1CC1)C#N | COC(C#N)CN1CC1 | false | CCC(CC)CC1CC1 | C1CN1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
97,814 | 4.79816 | 0.71404 | 0.68816 | 1.7441 | 89.32 | -0.2274 | 0.0377 | 0.2652 | 1,734.4975 | 0.17073 | -365.941585 | -365.93234 | -365.931396 | -365.978059 | 33.596 | CCC#CC1CC2CN12 | CCC#CC1CC2CN12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
8,423 | 3.48312 | 1.87953 | 1.59093 | 2.2889 | 71.57 | -0.2246 | 0.0694 | 0.294 | 893.8929 | 0.164146 | -365.01303 | -365.004808 | -365.003863 | -365.04484 | 31.996 | CN1C2CC(C)(O)C12 | CN1C2CC(C)(O)C21 | false | CC1C2CC(C)(C)C12 | C1CC2NC12 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
46,611 | 3.03105 | 1.54604 | 1.0604 | 12.5526 | 85.82 | -0.1017 | -0.0056 | 0.096 | 1,091.171 | 0.138452 | -417.939084 | -417.93125 | -417.930306 | -417.971624 | 29.938 | O=C1[CH-]NC2=C1C[NH2+]C2 | O=c1[cH-][nH]c2c1C[NH2+]C2 | false | CC1CCC2CCCC12 | O=c1[cH-][nH]c2c1C[NH2+]C2 | 124.143 | 31.9891 | -1.3292 | 1 | 2 |
86,872 | 2.79768 | 1.32408 | 1.07939 | 4.9777 | 70 | -0.243 | -0.0427 | 0.2003 | 1,145.5889 | 0.136358 | -455.200568 | -455.19188 | -455.190936 | -455.234471 | 30.823 | CN1CC(NC1=O)C=O | CN1CC(C=O)NC1=O | false | CCC1CC(C)C(C)C1 | O=C1NCCN1 | 128.131 | 31.0137 | -0.7911 | 2 | 1 |
38,723 | 2.5532 | 2.04904 | 1.59136 | 1.7828 | 73.4 | -0.247 | 0.0687 | 0.3157 | 908.0809 | 0.162048 | -422.984947 | -422.978251 | -422.977307 | -423.015564 | 28.33 | C1C2OC22CC1COC2 | C1OCC23CC1CC2O3 | false | C1CC2CC3CC3(C1)C2 | C1OCC23CC1CC2O3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
104,606 | 2.13169 | 1.24954 | 1.00577 | 1.6284 | 82.3 | -0.2395 | 0.0774 | 0.3169 | 1,342.6778 | 0.202639 | -425.404551 | -425.393859 | -425.392914 | -425.4407 | 39.697 | CC(C)OC1(CO)CC1 | CC(C)OC1(CO)CC1 | true | CCC1(CC(C)C)CC1 | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
99,139 | 3.41072 | 0.8299 | 0.70928 | 3.7658 | 84.31 | -0.2337 | 0.0409 | 0.2746 | 1,657.5235 | 0.19317 | -404.374651 | -404.364063 | -404.363119 | -404.411346 | 37.663 | CNC(=O)CC1CC1C | CNC(=O)CC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
25,658 | 5.78067 | 0.77021 | 0.68547 | 1.9584 | 89.16 | -0.2149 | -0.019 | 0.1959 | 1,632.9119 | 0.12335 | -400.776172 | -400.767024 | -400.76608 | -400.812406 | 31.231 | CC#CC1=CN=C(C)O1 | CC#Cc1cnc(C)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 121.139 | 33.792 | 1.35442 | 2 | 0 |
61,701 | 2.33377 | 1.33554 | 1.07875 | 4.3293 | 75.86 | -0.2497 | -0.0403 | 0.2094 | 1,167.2842 | 0.130386 | -421.808613 | -421.798489 | -421.797544 | -421.843688 | 35.695 | CC(CC=O)(C=O)C#C | C#CC(C)(C=O)CC=O | false | CCCC(C)(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
1,344 | 4.3186 | 2.40191 | 2.35399 | 1.9532 | 60.01 | -0.2445 | 0.0284 | 0.2729 | 675.5047 | 0.136875 | -325.805017 | -325.798027 | -325.797083 | -325.835879 | 25.922 | CC1(C)CN=CO1 | CC1(C)CN=CO1 | true | CC1(C)CCCC1 | C1=NCCO1 | 99.133 | 28.523 | 0.8235 | 2 | 0 |
71,082 | 2.55026 | 1.60858 | 1.32471 | 4.1709 | 73.02 | -0.2241 | 0.0001 | 0.2242 | 1,031.066 | 0.133969 | -421.787668 | -421.779423 | -421.778479 | -421.820226 | 31.265 | CC12OC3C(=O)C1C23C | CC12OC3C(=O)C1C32C | false | CC1C2CC3(C)C1C23C | O=C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
9,203 | 7.41332 | 0.88769 | 0.80064 | 2.8035 | 61.27 | -0.2722 | 0.0101 | 0.2822 | 1,332.95 | 0.103469 | -419.655085 | -419.646006 | -419.645062 | -419.690187 | 30.316 | OCC(=O)OCC#C | C#CCOC(=O)CO | false | CCCCC(C)CC | 114.1 | 26.8778 | -0.8449 | 3 | 1 | |
59,137 | 4.14217 | 1.0805 | 0.99616 | 1.1462 | 79.34 | -0.2309 | 0.0687 | 0.2996 | 1,256.7601 | 0.170604 | -403.042718 | -403.034448 | -403.033504 | -403.075685 | 32.174 | CC(O)C1C2C3CN2C13 | CC(O)C1C2C3CN2C31 | false | CC(C)C1C2C3CC2C31 | C1C2C3CN2C13 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
62,841 | 2.60041 | 1.83909 | 1.51431 | 2.6152 | 76.1 | -0.2356 | 0.0638 | 0.2994 | 961.1357 | 0.158042 | -422.878811 | -422.870841 | -422.869897 | -422.910581 | 32.398 | CC1(O)C2CC11OCC21 | CC1(O)C2CC13OCC23 | false | CC1(C)C2CC13CCC23 | C1OC23CC(C2)C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
98,826 | 3.02548 | 1.13096 | 0.91949 | 2.6128 | 63.82 | -0.2709 | -0.0632 | 0.2077 | 1,235.4517 | 0.109315 | -494.894825 | -494.886009 | -494.885065 | -494.92957 | 30.575 | OCC(=O)C1OCC1=O | O=C(CO)C1OCC1=O | false | CCC(C)C1CCC1C | O=C1COC1 | 130.099 | 26.8398 | -1.4843 | 4 | 1 |
120,750 | 3.31331 | 0.72167 | 0.6426 | 0.0951 | 94.66 | -0.2425 | 0.0887 | 0.3311 | 1,882.3106 | 0.228493 | -352.336377 | -352.326069 | -352.325125 | -352.372728 | 38.375 | CCCC1CC1C1CC1 | CCCC1CC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
127,886 | 3.84486 | 1.20718 | 0.94595 | 4.4331 | 80.52 | -0.2293 | -0.0626 | 0.1667 | 1,229.8658 | 0.123846 | -430.223134 | -430.214523 | -430.213579 | -430.256744 | 30.842 | CN=C1N=NNC(C)=N1 | CN=c1nn[nH]c(C)n1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]nn1 | 125.135 | 30.4017 | -0.96138 | 4 | 1 |
49,974 | 3.73758 | 1.16622 | 1.03671 | 3.3822 | 78.82 | -0.2456 | -0.0204 | 0.2252 | 1,174.3492 | 0.147496 | -401.856068 | -401.848424 | -401.84748 | -401.88848 | 29.645 | O=CC1CC11C2CN1C2 | O=CC1CC12C1CN2C1 | false | CCC1CC12C1CC2C1 | C1C2CN1C21CC1 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
14,701 | 9.1594 | 0.55392 | 0.53954 | 1.6507 | 75.09 | -0.2452 | 0.0397 | 0.2849 | 2,036.3141 | 0.150901 | -384.889818 | -384.879622 | -384.878677 | -384.927258 | 33.515 | COCC#CCCO | COCC#CCCO | true | CCCCCCCC | 114.144 | 31.3548 | 0.0186 | 2 | 1 | |
31,989 | 4.91555 | 0.9709 | 0.84275 | 1.442 | 68.92 | -0.2067 | 0.0314 | 0.2381 | 1,354.0346 | 0.123676 | -475.034323 | -475.025512 | -475.024568 | -475.068655 | 30.445 | COC1=CN=C(OC)O1 | COc1cnc(OC)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 129.115 | 29.607 | 0.6918 | 4 | 0 |
86,749 | 4.15378 | 0.91753 | 0.81942 | 1.7393 | 84.64 | -0.2466 | 0.0118 | 0.2583 | 1,447.2114 | 0.183499 | -387.084379 | -387.075679 | -387.074735 | -387.11824 | 33.593 | OC1CC(C=C1)C1CC1 | OC1C=CC(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | C1=CC(C2CC2)CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
62,248 | 4.483 | 0.59774 | 0.56403 | 3.7641 | 72.82 | -0.2766 | 0.0072 | 0.2838 | 1,880.4584 | 0.132268 | -458.940237 | -458.930031 | -458.929086 | -458.977115 | 34.986 | OC(CCOC=O)C#C | C#CC(O)CCOC=O | false | CCCCCC(C)CC | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
132,065 | 2.36703 | 1.83424 | 1.03445 | 2.7354 | 70.58 | -0.1916 | -0.0198 | 0.1718 | 1,041.8723 | 0.102511 | -478.044067 | -478.03665 | -478.035706 | -478.0757 | 29.022 | NC1=C(F)C=CNC1=O | Nc1c(F)cc[nH]c1=O | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 128.106 | 31.4331 | 0.0962 | 2 | 2 |
93,140 | 2.27311 | 1.85465 | 1.33437 | 2.7112 | 79.28 | -0.2341 | 0.0288 | 0.2628 | 1,031.1363 | 0.173924 | -403.1303 | -403.122599 | -403.121655 | -403.162059 | 31.466 | OC1CC=CCC2NC12 | OC1CC=CCC2NC12 | true | CC1CCCCC2CC12 | C1=CCC2NC2CC1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
83,152 | 2.20069 | 1.8315 | 1.43263 | 2.1893 | 61.51 | -0.2455 | -0.0364 | 0.2091 | 945.9578 | 0.110472 | -494.88181 | -494.873445 | -494.872501 | -494.914916 | 30.677 | OC1C2OCC(=O)C12O | O=C1COC2C(O)C12O | false | CC1CCC2C(C)C12C | O=C1COC2CC12 | 130.099 | 25.7036 | -1.9401 | 4 | 2 |
28,433 | 2.97542 | 1.29881 | 0.91516 | 1.3335 | 92.63 | -0.1904 | 0.0138 | 0.2043 | 1,297.9813 | 0.171994 | -366.095006 | -366.085993 | -366.085049 | -366.128079 | 35.023 | CC1=CC=C(N)C=C1C | Cc1ccc(N)cc1C | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 121.183 | 40.3284 | 1.88564 | 1 | 1 |
113,496 | 3.3948 | 0.97533 | 0.87573 | 3.6504 | 81.49 | -0.244 | 0.0357 | 0.2797 | 1,404.9062 | 0.170435 | -403.163338 | -403.153875 | -403.152931 | -403.198303 | 34.262 | CCC1CC11CNC1=O | CCC1CC12CNC2=O | false | CCC1CC12CCC2C | O=C1NCC12CC2 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
63,854 | 2.28335 | 1.58393 | 1.2719 | 1.864 | 82.55 | -0.2425 | 0.02 | 0.2626 | 1,094.1301 | 0.156162 | -385.827799 | -385.818728 | -385.817784 | -385.860853 | 35.298 | CC1(C)CC2OC12C#C | C#CC12OC1CC2(C)C | false | CCC12CC1CC2(C)C | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
98,271 | 2.67055 | 1.10379 | 0.88605 | 1.7331 | 72.63 | -0.2448 | 0.0184 | 0.2632 | 1,375.8324 | 0.169256 | -477.454389 | -477.44371 | -477.442766 | -477.491126 | 37.787 | CNC(=O)C(O)C(C)O | CNC(=O)C(O)C(C)O | true | CCC(C)C(C)C(C)C | 133.147 | 31.7543 | -1.5259 | 3 | 3 | |
119,768 | 3.83018 | 0.82732 | 0.71393 | 1.2715 | 76.95 | -0.2414 | 0.0299 | 0.2713 | 1,604.1348 | 0.170492 | -440.307242 | -440.297476 | -440.296532 | -440.343177 | 34.372 | CC1COC(CCO)=N1 | CC1COC(CCO)=N1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
5,055 | 3.69972 | 2.287 | 1.57072 | 3.2899 | 65.13 | -0.2586 | -0.0994 | 0.1592 | 759.7992 | 0.085289 | -377.539248 | -377.53314 | -377.532196 | -377.569564 | 22.648 | O=C1C=CN=CC=N1 | O=c1ccnccn1 | false | CC1CCCCCC1 | O=c1ccnccn1 | 108.1 | 28.302 | -0.1632 | 3 | 0 |
92,273 | 2.32602 | 1.59365 | 1.44067 | 1.6672 | 75.44 | -0.238 | 0.0062 | 0.2442 | 1,026.5317 | 0.15936 | -423.023318 | -423.015 | -423.014055 | -423.055866 | 32.76 | OC1CC2CC=CC12O | OC1CC2CC=CC12O | true | CC1CC2CCCC12C | C1=CC2CCC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
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