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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,396 | 4.22638 | 1.19304 | 1.06237 | 2.9725 | 66.64 | -0.2647 | -0.051 | 0.2137 | 1,077.1524 | 0.100303 | -436.640953 | -436.6339 | -436.632956 | -436.673005 | 26.25 | O=CC1C2C3C1C(=O)N23 | O=CC1C2C(=O)N3C1C23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C2N13 | 123.111 | 27.466 | -0.9757 | 2 | 0 |
3,622 | 5.41252 | 3.73979 | 3.5436 | 1.8018 | 58.85 | -0.2259 | 0.0811 | 0.307 | 490.0515 | 0.11619 | -287.347 | -287.342562 | -287.341618 | -287.374779 | 18.888 | C1C2C3C4C2C1N34 | C1C2C3C1N1C2C31 | false | C1C2C3C1C1C2C31 | C1C2C3C1N1C2C31 | 93.129 | 24.8 | 0.0711 | 1 | 0 |
45,130 | 2.76734 | 1.69388 | 1.19464 | 5.4496 | 78.82 | -0.204 | -0.016 | 0.188 | 1,030.3343 | 0.13858 | -417.986487 | -417.978966 | -417.978022 | -418.018765 | 29.516 | N=C1OC2CC2NC=C1 | N=C1C=CNC2CC2O1 | false | CC1CCCC2CC2C1 | N=C1C=CNC2CC2O1 | 124.143 | 33.2804 | 0.23807 | 3 | 2 |
77,667 | 2.14562 | 1.56138 | 1.30866 | 1.2903 | 85.27 | -0.2334 | 0.0729 | 0.3063 | 1,148.4291 | 0.205573 | -388.301029 | -388.291473 | -388.290528 | -388.334357 | 37.382 | CC12CCCC1(C)C2O | CC12CCCC1(C)C2O | true | CC1C2(C)CCCC12C | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
11,420 | 4.36444 | 1.42362 | 1.12978 | 5.2389 | 61.05 | -0.2892 | 0.0429 | 0.3321 | 1,039.3848 | 0.131072 | -420.937718 | -420.93009 | -420.929146 | -420.970378 | 27.059 | CCC1COC(=O)O1 | CCC1COC(=O)O1 | true | CCC1CCC(C)C1 | O=C1OCCO1 | 116.116 | 26.512 | 0.9318 | 3 | 0 |
121,421 | 3.22485 | 0.96825 | 0.89814 | 1.4645 | 79.49 | -0.2307 | 0.0776 | 0.3084 | 1,395.5269 | 0.196317 | -441.470782 | -441.461966 | -441.461021 | -441.50474 | 33.739 | OCCN1CCOCC1 | OCCN1CCOCC1 | true | CCCC1CCCCC1 | C1COCCN1 | 131.175 | 34.3448 | -0.6891 | 3 | 1 |
84,401 | 2.95834 | 1.41766 | 1.12465 | 2.4605 | 80.02 | -0.2436 | 0.0197 | 0.2632 | 1,139.2064 | 0.172969 | -403.138166 | -403.129964 | -403.129019 | -403.170738 | 32.616 | CC1C=CC(O)C2NC12 | CC1C=CC(O)C2NC12 | true | CC1CCC(C)C2CC12 | C1=CCC2NC2C1 | 125.171 | 35.0225 | -0.1064 | 2 | 2 |
21,623 | 3.98147 | 2.06772 | 1.36094 | 7.5337 | 56.7 | -0.2659 | -0.0816 | 0.1842 | 806.0977 | 0.072478 | -430.729567 | -430.722849 | -430.721905 | -430.760664 | 24.208 | NC1=NC(=O)ON=C1 | Nc1cnoc(=O)n1 | false | CC1CCCC(C)C1 | O=c1nccno1 | 113.076 | 24.9804 | -0.988 | 5 | 1 |
29,243 | 3.20517 | 1.4186 | 0.98933 | 1.8286 | 71.71 | -0.2503 | -0.0356 | 0.2147 | 1,126.9332 | 0.114114 | -454.019094 | -454.011288 | -454.010344 | -454.051559 | 29.145 | CC1=COC(=O)NC1=N | Cc1coc(=O)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1ccoc(=O)[nH]1 | 126.115 | 29.9204 | -0.24421 | 3 | 2 |
58,288 | 2.38679 | 1.04622 | 0.93241 | 2.2062 | 79.86 | -0.2579 | 0.0276 | 0.2855 | 1,420.8532 | 0.191171 | -441.507368 | -441.496322 | -441.495378 | -441.543777 | 39.862 | CC(O)C(C)OC(C)=N | CC(=N)OC(C)C(C)O | false | CC(C)CC(C)C(C)C | 131.175 | 35.6285 | 0.76947 | 3 | 2 | |
30,766 | 2.98546 | 1.20123 | 0.92085 | 3.7505 | 86.96 | -0.2033 | 0.0396 | 0.2429 | 1,347.6095 | 0.182676 | -383.326823 | -383.316868 | -383.315923 | -383.362218 | 35.515 | CCC1=C(C)N(C)C=N1 | CCc1ncn(C)c1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 124.187 | 37.323 | 1.29092 | 2 | 0 |
62,083 | 3.26032 | 0.67979 | 0.64211 | 3.5978 | 77.28 | -0.2464 | -0.0214 | 0.2251 | 1,768.3165 | 0.167975 | -440.33539 | -440.324327 | -440.323383 | -440.373842 | 37.569 | CC(CCC=O)C(N)=O | CC(CCC=O)C(N)=O | true | CCCCC(C)C(C)C | 129.159 | 33.6564 | 0.0869 | 2 | 1 | |
109,307 | 2.14939 | 1.43872 | 1.1284 | 1.415 | 87.89 | -0.2296 | 0.0272 | 0.2568 | 1,247.1437 | 0.204718 | -388.317029 | -388.306985 | -388.306041 | -388.351613 | 38.243 | CCC1=CCCC1(C)O | CCC1=CCCC1(C)O | true | CCC1CCCC1(C)C | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
34,267 | 4.26425 | 1.36354 | 1.23812 | 5.8585 | 70.39 | -0.2325 | -0.0044 | 0.228 | 993.0932 | 0.114631 | -416.761749 | -416.755027 | -416.754083 | -416.792853 | 26.552 | N#CC12OC3CNC1C23 | N#CC12OC3CNC1C32 | false | CCC12CC3CCC1C32 | C1NC2C3OC1C23 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
63,924 | 2.98307 | 1.3877 | 1.20125 | 0.1193 | 90.46 | -0.2319 | 0.0267 | 0.2587 | 1,165.9151 | 0.206542 | -351.1693 | -351.160678 | -351.159734 | -351.201977 | 34.868 | CC1(C)CC2CC=CC12 | CC1(C)CC2CC=CC21 | false | CC1(C)CC2CCCC21 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
63,566 | 2.70423 | 1.44233 | 1.1085 | 2.8377 | 74.31 | -0.2679 | 0.0034 | 0.2713 | 1,135.888 | 0.145429 | -439.071626 | -439.062684 | -439.06174 | -439.104985 | 33.302 | CC1(C)OC11COC1=N | CC1(C)OC12COC2=N | false | CC1CCC12CC2(C)C | N=C1OCC12CO2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
121,458 | 3.83562 | 0.72634 | 0.65504 | 0.878 | 83.56 | -0.2404 | 0.0231 | 0.2635 | 1,795.2182 | 0.182265 | -420.398456 | -420.388239 | -420.387295 | -420.435458 | 35.922 | CCCN=C1OCC1N | CCCN=C1OCC1N | true | CCCCC1CCC1C | N=C1CCO1 | 128.175 | 36.5204 | 0.1524 | 3 | 1 |
21,118 | 5.16761 | 1.5756 | 1.21668 | 0.4121 | 71.17 | -0.2323 | -0.0584 | 0.1738 | 941.0939 | 0.10739 | -378.688103 | -378.681027 | -378.680083 | -378.719829 | 25.565 | CN=C1C=CON=C1 | CN=c1cconc1 | false | CCC1CCCCC1 | N=c1cconc1 | 110.116 | 27.99 | 0.2051 | 3 | 0 |
4,736 | 6.68915 | 1.36412 | 1.13306 | 2.5517 | 68.8 | -0.2026 | -0.0185 | 0.1841 | 960.1578 | 0.08457 | -377.529309 | -377.522448 | -377.521504 | -377.560112 | 26.095 | OC1=CNC(=N1)C#C | C#Cc1nc(O)c[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 108.1 | 28.1875 | 0.0966 | 2 | 2 |
45,614 | 4.26441 | 0.97382 | 0.8503 | 3.5055 | 80.95 | -0.1998 | 0.0016 | 0.2015 | 1,351.3841 | 0.148507 | -401.985033 | -401.976818 | -401.975873 | -402.018355 | 31.258 | O=C1CC(=CN1)C1CC1 | O=C1CC(C2CC2)=CN1 | false | CC1CCC(C2CC2)C1 | O=C1CC(C2CC2)=CN1 | 123.155 | 33.5667 | 0.8002 | 1 | 1 |
7,959 | 3.2915 | 1.86331 | 1.38104 | 5.0233 | 64.15 | -0.2589 | 0.0541 | 0.313 | 923.8426 | 0.143138 | -401.064309 | -401.056584 | -401.055639 | -401.096178 | 29.057 | CC1NC(=O)OC1C | CC1NC(=O)OC1C | true | CC1CC(C)C(C)C1 | O=C1NCCO1 | 115.132 | 28.5407 | 0.5032 | 2 | 1 |
89,824 | 2.75045 | 1.40857 | 1.13144 | 2.9283 | 80.58 | -0.2429 | 0.0302 | 0.2731 | 1,158.4494 | 0.171533 | -403.164684 | -403.156218 | -403.155274 | -403.19779 | 32.962 | CC1CC2(CC2)OC1=N | CC1CC2(CC2)OC1=N | true | CC1CC2(CC2)CC1C | N=C1CCC2(CC2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
48,853 | 2.77178 | 1.37479 | 1.13331 | 3.1988 | 79.42 | -0.2321 | -0.0211 | 0.211 | 1,146.8368 | 0.172282 | -403.146733 | -403.138593 | -403.137649 | -403.17947 | 31.64 | O=CC12CN1CCCC2 | O=CC12CCCCN1C2 | false | CCC12CCCCC1C2 | C1CCN2CC2C1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
13,890 | 3.73697 | 1.44276 | 1.29004 | 2.8043 | 70.27 | -0.2381 | 0.0625 | 0.3006 | 1,034.8979 | 0.177752 | -386.144756 | -386.136214 | -386.13527 | -386.1783 | 31.568 | CC(O)C1CCOC1 | CC(O)C1CCOC1 | true | CC(C)C1CCCC1 | C1CCOC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
7,108 | 7.25894 | 0.85731 | 0.77774 | 4.8956 | 72.47 | -0.2385 | -0.0098 | 0.2287 | 1,464.6879 | 0.152733 | -381.157322 | -381.147833 | -381.146889 | -381.19323 | 32.268 | CCCC(=O)NC=N | CCCC(=O)NC=N | true | CCCC(C)CCC | 114.148 | 31.8344 | 0.50977 | 2 | 2 | |
12,523 | 3.20906 | 2.02714 | 1.42432 | 1.8903 | 71.41 | -0.2406 | 0.0044 | 0.245 | 902.6006 | 0.143205 | -363.861439 | -363.853822 | -363.852878 | -363.894206 | 28.019 | CC1C=CCOC=N1 | CC1C=CCOC=N1 | true | CC1CCCCCC1 | C1=CCOC=NC1 | 111.144 | 33.046 | 0.9896 | 2 | 0 |
88,018 | 2.79841 | 1.32291 | 1.12115 | 1.2855 | 76.07 | -0.2501 | 0.0654 | 0.3155 | 1,150.4217 | 0.157805 | -422.97004 | -422.96143 | -422.960486 | -423.003513 | 32.945 | OC1CC11CCC11CO1 | OC1CC12CCC21CO1 | false | CC1CC12CCC21CC1 | C1CC12CCC21CO1 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
20,059 | 5.24192 | 1.38809 | 1.16299 | 1.0414 | 77.83 | -0.228 | 0.0259 | 0.254 | 1,055.939 | 0.166992 | -327.904195 | -327.896821 | -327.895876 | -327.936145 | 28.287 | C1CN1C1CCC=C1 | C1=CC(N2CC2)CC1 | false | C1CCC(C2CC2)C1 | C1=CC(N2CC2)CC1 | 109.172 | 33.735 | 1.0206 | 1 | 0 |
28,496 | 3.11161 | 1.42064 | 0.98275 | 2.4109 | 83.2 | -0.194 | -0.0147 | 0.1793 | 1,173.4428 | 0.137924 | -414.261233 | -414.252841 | -414.251897 | -414.293617 | 32.853 | CC1=NC=C(N)N=C1N | Cc1ncc(N)nc1N | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 124.147 | 35.5938 | -0.05058 | 4 | 2 |
94,852 | 3.79181 | 1.06295 | 0.97835 | 2.8122 | 78.23 | -0.2435 | 0.0696 | 0.3131 | 1,297.0713 | 0.182907 | -424.216033 | -424.207344 | -424.2064 | -424.249919 | 32.684 | CC1COC2(COC2)C1 | CC1COC2(COC2)C1 | true | CC1CCC2(CCC2)C1 | C1COC2(C1)COC2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
51,226 | 3.65185 | 1.28194 | 1.17247 | 3.5558 | 76.63 | -0.2368 | 0.0267 | 0.2635 | 1,094.192 | 0.149012 | -401.919874 | -401.912334 | -401.91139 | -401.952509 | 29.357 | O=CNC12CC3CC1C23 | O=CNC12CC3CC1C32 | false | CCCC12CC3CC1C32 | C1C2CC3C1C23 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
100,026 | 2.459 | 1.27716 | 1.17953 | 2.0929 | 81.66 | -0.2388 | 0.0741 | 0.3129 | 1,230.2545 | 0.202371 | -425.404901 | -425.394334 | -425.39339 | -425.439804 | 40.487 | COC(C)(C)C1(O)CC1 | COC(C)(C)C1(O)CC1 | true | CCC(C)(C)C1(C)CC1 | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
92,535 | 2.77206 | 1.43599 | 1.13574 | 1.7376 | 84.02 | -0.241 | 0.0703 | 0.3113 | 1,180.7123 | 0.207334 | -388.291243 | -388.282493 | -388.281548 | -388.324694 | 34.233 | CC1CC2COC2C1C | CC1CC2COC2C1C | true | CC1CC2CCC2C1C | C1CC2COC2C1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
38,305 | 3.0327 | 2.00566 | 1.98621 | 2.8162 | 69.39 | -0.2218 | -0.0013 | 0.2204 | 805.5587 | 0.139448 | -421.767767 | -421.762062 | -421.761118 | -421.797423 | 25.307 | C1C2OC1C1OC2C=C1 | C1=CC2OC1C1CC2O1 | false | C1CC2CC1C1CC2C1 | C1=CC2OC1C1CC2O1 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
133,303 | 2.33301 | 1.90944 | 1.05093 | 2.6842 | 69.24 | -0.2156 | -0.0533 | 0.1624 | 1,025.2067 | 0.088908 | -493.995724 | -493.988122 | -493.987177 | -494.027769 | 28.648 | NC1=C(F)C(=N)C=NO1 | N=c1cnoc(N)c1F | false | CC1CCCC(C)C1C | N=c1cconc1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
37,471 | 2.84719 | 1.64968 | 1.35944 | 1.2986 | 80.91 | -0.232 | 0.0832 | 0.3152 | 1,033.2505 | 0.185891 | -387.065187 | -387.057878 | -387.056933 | -387.096783 | 30.122 | C1C2C1C1OCCCC21 | C1COC2C(C1)C1CC12 | false | C1CCC2C(C1)C1CC21 | C1COC2C(C1)C1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
53,651 | 4.22659 | 0.56193 | 0.51412 | 3.4332 | 82.3 | -0.253 | 0.009 | 0.262 | 2,089.7199 | 0.144842 | -401.936433 | -401.925632 | -401.924688 | -401.97503 | 36.312 | CC#CCCC(O)C#N | CC#CCCC(O)C#N | true | CCCCCC(C)CC | 123.155 | 34.3038 | 0.67438 | 2 | 1 | |
91,037 | 2.15467 | 1.81105 | 1.53135 | 1.6373 | 77.84 | -0.223 | 0.0683 | 0.2912 | 1,007.7851 | 0.170853 | -403.076803 | -403.068568 | -403.067623 | -403.108894 | 33.21 | CC1CC2C3NC3C12O | CC1CC2C3NC3C12O | true | CC1CC2C3CC3C12C | C1CC2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
130,440 | 2.71164 | 1.54427 | 0.99519 | 7.0865 | 75.01 | -0.22 | -0.0773 | 0.1427 | 1,118.9831 | 0.114078 | -446.23218 | -446.224109 | -446.223165 | -446.266023 | 29.01 | [NH3+]CC1=N[N-]N=NC1=N | N=c1nn[n-]nc1C[NH3+] | false | CCC1CCCCC1C | N=c1cn[n-]nn1 | 126.123 | 25.5938 | -2.94983 | 4 | 2 |
80,821 | 2.03864 | 1.69609 | 1.23459 | 3.7823 | 63.97 | -0.2634 | -0.0117 | 0.2517 | 1,023.9795 | 0.099195 | -473.744615 | -473.736507 | -473.735563 | -473.777182 | 30.15 | OC1C2OC1(C#N)C2O | N#CC12OC(C1O)C2O | false | CCC12CC(C1C)C2C | C1C2CC1O2 | 127.099 | 25.2306 | -1.61702 | 4 | 2 |
96,989 | 2.8224 | 1.34014 | 1.11857 | 2.5921 | 79.26 | -0.2259 | 0.025 | 0.2509 | 1,170.8817 | 0.158788 | -419.180813 | -419.171753 | -419.170809 | -419.2146 | 33.64 | CN=C1NC2CCC12O | CN=C1NC2CCC12O | true | CCC1CC2CCC12C | N=C1NC2CCC12 | 126.159 | 34.4665 | -0.4886 | 2 | 2 |
133,353 | 3.26064 | 1.4347 | 0.99751 | 4.4302 | 66.62 | -0.2295 | -0.0482 | 0.1813 | 1,068.6346 | 0.090704 | -490.222353 | -490.214988 | -490.214044 | -490.254138 | 28.165 | NC1=[NH+]C(=N)C(F)=N[N-]1 | N=c1[nH+]c(N)[n-]nc1F | false | CC1CCC(C)C(C)C1 | N=c1cn[n-]c[nH+]1 | 129.098 | 24.3378 | -1.94633 | 3 | 2 |
17,888 | 3.70902 | 1.85214 | 1.66307 | 1.3956 | 74.07 | -0.2449 | 0.0895 | 0.3344 | 884.742 | 0.179527 | -348.996132 | -348.989029 | -348.988085 | -349.026984 | 28.494 | CC1C2CC1COC2 | CC1C2COCC1C2 | false | CC1C2CCCC1C2 | C1OCC2CC1C2 | 112.172 | 31.58 | 1.2888 | 1 | 0 |
31,525 | 3.18852 | 1.08622 | 0.84721 | 2.7156 | 81.07 | -0.1834 | 0.0365 | 0.2199 | 1,397.0606 | 0.159346 | -419.267591 | -419.257955 | -419.257011 | -419.302824 | 34.837 | CCC1=NC(O)=C(C)N1 | CCc1nc(O)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 126.159 | 34.3675 | 0.98612 | 2 | 2 |
3,882 | 7.47368 | 2.23003 | 1.7205 | 1.5351 | 47.65 | -0.2064 | 0.0446 | 0.251 | 659.8389 | 0.081297 | -372.785072 | -372.779053 | -372.778109 | -372.814504 | 22.521 | NC1=NNC(O)=N1 | Nc1n[nH]c(O)n1 | false | CC1CCC(C)C1 | c1nc[nH]n1 | 100.081 | 22.4599 | -0.9075 | 4 | 3 |
16,000 | 3.9232 | 1.49963 | 1.22216 | 2.34 | 60.68 | -0.2564 | 0.0532 | 0.3095 | 979.1549 | 0.129531 | -420.820642 | -420.812944 | -420.812 | -420.853119 | 27.962 | OCC1OCC11CO1 | OCC1OCC12CO2 | false | CCC1CCC12CC2 | C1OCC12CO2 | 116.116 | 25.5088 | -0.8535 | 3 | 1 |
87,559 | 2.7072 | 1.43454 | 1.20397 | 1.9015 | 79.17 | -0.2292 | 0.0795 | 0.3087 | 1,124.6106 | 0.169483 | -403.073768 | -403.065119 | -403.064175 | -403.10665 | 33.425 | CC1C2OC2C11CN1C | CC1C2OC2C12CN2C | false | CC1CC12C(C)C1CC12 | C1NC12CC1OC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
25,424 | 4.60721 | 1.00089 | 0.82226 | 6.9483 | 73.31 | -0.2636 | -0.0636 | 0.1999 | 1,259.43 | 0.079018 | -431.723627 | -431.716314 | -431.71537 | -431.755943 | 25.981 | O=CC1=CNC(=N1)C#N | N#Cc1nc(C=O)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 121.099 | 28.6902 | 0.09388 | 3 | 1 |
24,883 | 3.49925 | 1.32468 | 0.96092 | 1.5091 | 75.29 | -0.259 | -0.1083 | 0.1508 | 1,103.6268 | 0.078788 | -431.690516 | -431.683428 | -431.682484 | -431.722498 | 25.81 | N=C1OC(=CN=C1)C#N | N#Cc1cncc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1cncco1 | 121.099 | 27.0727 | 0.02575 | 4 | 1 |
15,250 | 2.76456 | 1.57368 | 1.21722 | 3.7416 | 73.51 | -0.2442 | 0.0112 | 0.2555 | 1,075.9429 | 0.163894 | -365.066362 | -365.05723 | -365.056286 | -365.100184 | 32.347 | CCC1C(C)N1C=O | CCC1C(C)N1C=O | true | CCC1C(C)C1CC | C1CN1 | 113.16 | 31.444 | 0.6255 | 1 | 0 |
101,504 | 5.65627 | 0.54212 | 0.51851 | 6.32 | 87.14 | -0.2806 | -0.0369 | 0.2437 | 2,035.7336 | 0.145694 | -401.938298 | -401.928017 | -401.927072 | -401.974406 | 35.779 | CC(CO)CC#CC#N | CC(CO)CC#CC#N | true | CCCCCC(C)CC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
15,267 | 3.59943 | 1.29926 | 1.17738 | 1.8016 | 71.85 | -0.2269 | 0.0666 | 0.2935 | 1,136.2697 | 0.175259 | -386.108266 | -386.098843 | -386.097899 | -386.142594 | 33.886 | CCC1C(O)C1OC | CCC1C(O)C1OC | true | CCC1C(C)C1CC | C1CC1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
105,924 | 3.69829 | 1.43823 | 1.34002 | 0.3314 | 73.23 | -0.2425 | 0.0608 | 0.3034 | 1,019.6268 | 0.148305 | -401.855439 | -401.848266 | -401.847322 | -401.887257 | 28.397 | CCC12C3C4OC1C4N23 | CCC12C3OC4C3N1C42 | false | CCC12C3CC4C3C1C42 | O1C2C3C1C1C2N31 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
82,514 | 3.15473 | 1.3714 | 1.26694 | 1.4442 | 85.24 | -0.2155 | 0.0835 | 0.2991 | 1,130.9621 | 0.195367 | -367.173621 | -367.165267 | -367.164323 | -367.205869 | 33.941 | CC1C2CC3(C)CC3N12 | CC1C2CC3(C)CC3N12 | true | CC1C2CC3(C)CC3C12 | C1C2CC2N2CC12 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
55,770 | 3.86359 | 1.03961 | 0.95901 | 3.2053 | 72.21 | -0.2389 | 0.03 | 0.269 | 1,258.9889 | 0.147148 | -439.087235 | -439.078551 | -439.077607 | -439.121574 | 32.458 | NC(=O)CC12CCC1O2 | NC(=O)CC12CCC1O2 | true | CC(C)CC12CCC1C2 | C1CC2OC12 | 127.143 | 30.6494 | -0.2068 | 2 | 1 |
6,497 | 3.79831 | 1.42583 | 1.21884 | 6.2975 | 64.42 | -0.2434 | 0.0321 | 0.2756 | 1,012.2327 | 0.142397 | -401.022328 | -401.014375 | -401.01343 | -401.054859 | 30.028 | [NH3+]C1(CC([O-])=O)CC1 | [NH3+]C1(CC(=O)[O-])CC1 | false | CC(C)CC1(C)CC1 | C1CC1 | 115.132 | 24.4771 | -2.0991 | 2 | 1 |
68,015 | 2.92132 | 1.57588 | 1.2266 | 3.6279 | 72.16 | -0.2492 | 0.0149 | 0.2641 | 1,042.2753 | 0.147901 | -439.107576 | -439.099594 | -439.09865 | -439.139354 | 32.236 | CC12CC(O)(C1)C(=O)N2 | CC12CC(O)(C1)C(=O)N2 | true | CC1CC2(C)CC1(C)C2 | O=C1NC2CC1C2 | 127.143 | 30.7315 | -0.6002 | 2 | 2 |
61,238 | 2.87528 | 0.91551 | 0.76753 | 4.8354 | 83.51 | -0.2578 | 0.0361 | 0.2939 | 1,522.0629 | 0.181684 | -383.271347 | -383.261198 | -383.260254 | -383.307117 | 36.631 | CC(CC#N)C1NC1C | CC(CC#N)C1NC1C | true | CCCC(C)C1CC1C | C1CN1 | 124.187 | 35.7797 | 0.89648 | 2 | 1 |
104,853 | 1.90727 | 1.29558 | 1.13927 | 1.3872 | 88.46 | -0.2606 | 0.0749 | 0.3355 | 1,315.2221 | 0.22772 | -389.481061 | -389.470368 | -389.469424 | -389.516123 | 40.391 | CCC1(CO)CCC1C | CCC1(CO)CCC1C | true | CCC1(CC)CCC1C | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
61,256 | 3.73504 | 0.82014 | 0.71666 | 0.7963 | 92.15 | -0.2565 | 0.057 | 0.3135 | 1,634.8197 | 0.204316 | -351.11975 | -351.10967 | -351.108726 | -351.154967 | 37.916 | CC(CC#C)C1CCC1 | C#CCC(C)C1CCC1 | false | CCCC(C)C1CCC1 | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
33,174 | 3.41638 | 1.04177 | 0.85457 | 3.0103 | 78.66 | -0.1876 | 0.0312 | 0.2188 | 1,382.5298 | 0.159627 | -419.234948 | -419.225915 | -419.224971 | -419.269836 | 33.024 | CCCN1C=COC1=N | CCCn1ccoc1=N | false | CCCC1CCCC1C | N=c1[nH]cco1 | 126.159 | 32.8437 | 0.97057 | 3 | 1 |
123,201 | 4.51425 | 0.6305 | 0.57658 | 1.1029 | 82.53 | -0.244 | 0.0288 | 0.2728 | 1,941.5643 | 0.178776 | -424.168749 | -424.157769 | -424.156825 | -424.206753 | 37.944 | CCOCCOCC#C | C#CCOCCOCC | false | CCCCCCCCC | 128.171 | 36.145 | 0.6727 | 2 | 0 | |
110,918 | 2.43114 | 1.45835 | 1.17016 | 4.1083 | 72.38 | -0.2253 | -0.014 | 0.2113 | 1,114.3098 | 0.146198 | -439.020035 | -439.011241 | -439.010297 | -439.054427 | 31.712 | COC1C2NC(C=O)C12 | COC1C2NC(C=O)C21 | false | CCC1CC2C(CC)C12 | C1NC2CC12 | 127.143 | 31.0627 | -0.8295 | 3 | 1 |
121,518 | 5.33197 | 0.46326 | 0.4319 | 3.5854 | 92.07 | -0.2512 | -0.0428 | 0.2084 | 2,551.1183 | 0.179061 | -387.095795 | -387.084465 | -387.083521 | -387.135218 | 38.295 | CCCCC#CC(C)=O | CCCCC#CC(C)=O | true | CCCCCCC(C)C | 124.183 | 37.982 | 1.769 | 1 | 0 | |
25,149 | 3.72832 | 1.27343 | 0.94922 | 5.7875 | 74.32 | -0.2663 | -0.0973 | 0.169 | 1,120.1502 | 0.07695 | -435.500617 | -435.493303 | -435.492359 | -435.532874 | 26.874 | O=C1OC=CC(=N1)C#C | C#Cc1ccoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 121.095 | 30.708 | 0.0161 | 3 | 0 |
86,490 | 2.73195 | 1.166 | 0.9405 | 4.2483 | 70.13 | -0.2784 | -0.0476 | 0.2308 | 1,227.6666 | 0.122487 | -437.887457 | -437.878596 | -437.877652 | -437.921442 | 31.993 | OC1CC(C1)(C=O)C#N | N#CC1(C=O)CC(O)C1 | false | CCC1(CC)CC(C)C1 | C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
120,070 | 5.66408 | 0.83777 | 0.83158 | 1.4122 | 83.5 | -0.214 | 0.0694 | 0.2834 | 1,486.8038 | 0.182731 | -383.147287 | -383.13894 | -383.137995 | -383.180766 | 32.162 | CCCN1C2C3NC2C13 | CCCN1C2C3NC2C31 | false | CCCC1C2C3CC2C13 | N1C2C3NC2C13 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
10,416 | 2.67543 | 1.97842 | 1.4156 | 2.0627 | 66.49 | -0.2543 | 0.0244 | 0.2787 | 921.0852 | 0.127913 | -383.66332 | -383.654906 | -383.653961 | -383.696443 | 30.019 | COC1(COC1)C#C | C#CC1(OC)COC1 | false | CCC1(CC)CCC1 | C1COC1 | 112.128 | 29.392 | 0.035 | 2 | 0 |
124,681 | 3.90629 | 1.07835 | 1.01784 | 2.0721 | 71.5 | -0.2601 | -0.038 | 0.222 | 1,191.7747 | 0.124534 | -434.079902 | -434.071583 | -434.070639 | -434.114151 | 29.082 | CC(C=O)N1N=CC=N1 | CC(C=O)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 125.131 | 30.797 | 0.038 | 4 | 0 |
20,534 | 4.34821 | 1.36193 | 1.34063 | 2.7241 | 73.45 | -0.231 | 0.0278 | 0.2588 | 1,017.947 | 0.155449 | -344.017236 | -344.009187 | -344.008243 | -344.050427 | 29.643 | CC(C)C1=CC=NN1 | CC(C)c1ccn[nH]1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 110.16 | 32.6767 | 1.5331 | 1 | 1 |
116,912 | 4.76361 | 0.57458 | 0.55775 | 1.3157 | 84.65 | -0.238 | 0.0314 | 0.2694 | 2,047.8142 | 0.156033 | -422.96085 | -422.950534 | -422.94959 | -422.997897 | 36.204 | COCC#CC1(O)CC1 | COCC#CC1(O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
111,481 | 2.79857 | 1.43387 | 1.06957 | 3.7495 | 74.31 | -0.2503 | -0.0309 | 0.2193 | 1,140.601 | 0.160311 | -423.044803 | -423.036776 | -423.035832 | -423.077481 | 31.393 | OCC1C2CC2CC1=O | O=C1CC2CC2C1CO | false | CCC1C(C)CC2CC21 | O=C1CC2CC2C1 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
98,113 | 4.99052 | 0.80787 | 0.70129 | 1.8204 | 73.94 | -0.2448 | -0.067 | 0.1777 | 1,553.4505 | 0.120966 | -437.897979 | -437.887888 | -437.886944 | -437.934295 | 34.426 | CNC(=O)C(=O)CC#C | C#CCC(=O)C(=O)NC | false | CCCC(C)C(C)CC | 125.127 | 32.5237 | -0.6752 | 2 | 1 | |
95,302 | 2.55473 | 1.65303 | 1.43251 | 1.3983 | 83.09 | -0.2382 | 0.0729 | 0.3111 | 1,062.3875 | 0.209746 | -388.325245 | -388.317393 | -388.316449 | -388.357058 | 32.458 | CC1CCC2CCC1O2 | CC1CCC2CCC1O2 | true | CC1CCC2CCC1C2 | C1CC2CCC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
41,986 | 2.48705 | 2.09703 | 1.62397 | 2.4429 | 72.62 | -0.2492 | 0.071 | 0.3202 | 907.529 | 0.163668 | -423.024271 | -423.017633 | -423.016689 | -423.055127 | 27.443 | C1OC2OCCC3C1C23 | C1CC2C3COC(O1)C23 | false | C1CC2CCC3C(C1)C23 | C1CC2C3COC(O1)C23 | 126.155 | 30.779 | 0.6252 | 2 | 0 |
57,351 | 2.2459 | 1.409 | 1.28863 | 1.4676 | 87.44 | -0.2392 | 0.0728 | 0.312 | 1,205.1663 | 0.226657 | -389.488251 | -389.477721 | -389.476777 | -389.522866 | 40.809 | CC(C)(C)C1(C)CCO1 | CC(C)(C)C1(C)CCO1 | true | CC(C)(C)C1(C)CCC1 | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
132,860 | 3.01219 | 1.3761 | 0.95014 | 4.1547 | 75.31 | -0.2125 | -0.0452 | 0.1673 | 1,165.2683 | 0.112055 | -461.942969 | -461.935147 | -461.934203 | -461.97538 | 29.463 | CC1=COC(=N)C(F)=C1 | Cc1coc(=N)c(F)c1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
44,917 | 3.1612 | 1.52597 | 1.50395 | 3.6118 | 66.34 | -0.2483 | -0.0092 | 0.2391 | 922.9582 | 0.116099 | -453.986709 | -453.980213 | -453.979269 | -454.017573 | 26.115 | N=C1NC2CC1OC2=O | N=C1NC2CC1OC2=O | true | CC1CC2CC1CC2C | N=C1NC2CC1OC2=O | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
106,035 | 2.71987 | 1.586 | 1.23767 | 2.9844 | 64.48 | -0.2343 | -0.0121 | 0.2222 | 1,003.2384 | 0.111561 | -457.694349 | -457.686657 | -457.685712 | -457.727536 | 28.495 | OCC12C3OC(C13)C2=O | O=C1C2OC3C2C13CO | false | CCC12C(C)C3CC1C32 | O=C1C2OC3C1C23 | 126.111 | 26.6768 | -1.055 | 3 | 1 |
74,100 | 2.58429 | 1.7015 | 1.21887 | 5.7935 | 80.64 | -0.2124 | -0.0151 | 0.1973 | 1,039.1194 | 0.150601 | -401.97762 | -401.970206 | -401.969262 | -402.009086 | 30.249 | NC1=CC(=O)C2CC1C2 | NC1=CC(=O)C2CC1C2 | true | CC1CC(C)C2CC1C2 | O=C1C=CC2CC1C2 | 123.155 | 33.4914 | 0.4379 | 2 | 1 |
88,385 | 2.17924 | 1.44097 | 1.13865 | 4.3661 | 79.53 | -0.231 | 0.0253 | 0.2563 | 1,180.039 | 0.169441 | -399.294714 | -399.28463 | -399.283686 | -399.329398 | 37.292 | CN1CC1C(C)(N)C#N | CN1CC1C(C)(N)C#N | true | CCC(C)(C)C1CC1C | C1CN1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
104,507 | 1.93343 | 1.25636 | 0.96843 | 1.3073 | 84.15 | -0.2546 | 0.0481 | 0.3026 | 1,358.1393 | 0.178849 | -387.050359 | -387.039842 | -387.038897 | -387.086355 | 38.401 | CCC1(CC#C)OC1C | C#CCC1(CC)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
38,598 | 3.15302 | 2.12737 | 1.82871 | 1.4086 | 76.61 | -0.2328 | 0.0941 | 0.3269 | 835.4225 | 0.164325 | -385.875482 | -385.869897 | -385.868953 | -385.905002 | 25.403 | C1C2OC3C4CC3C2C14 | C1C2OC3C4CC3C2C14 | true | C1C2CC3C4CC(C14)C23 | C1C2OC3C4CC3C2C14 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
38,516 | 2.6532 | 2.54307 | 2.38058 | 1.3202 | 75.17 | -0.2122 | -0.0354 | 0.1767 | 741.1877 | 0.139809 | -384.622072 | -384.616779 | -384.615835 | -384.651223 | 24.375 | C1C2OC3C=C1C1C2C31 | C1=C2CC3OC1C1C2C31 | false | C1C2CC3CC1C1C2C31 | C1=C2CC3OC1C1C2C31 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
15,396 | 3.72463 | 1.07986 | 0.90325 | 5.4262 | 69.48 | -0.2733 | 0.0301 | 0.3034 | 1,253.1315 | 0.141773 | -363.860128 | -363.851482 | -363.850538 | -363.894038 | 30.519 | OCCC1CC1C#N | N#CC1CC1CCO | false | CCCC1CC1CC | C1CC1 | 111.144 | 28.9128 | 0.52848 | 2 | 1 |
8,751 | 4.34477 | 1.43561 | 1.08635 | 1.5439 | 69.69 | -0.2548 | -0.0678 | 0.187 | 1,015.922 | 0.107522 | -374.91492 | -374.90656 | -374.905616 | -374.948506 | 28.556 | CN(C=N)C(=N)C#N | CN(C=N)C(=N)C#N | true | CCC(C)C(C)CC | 110.12 | 29.8864 | 0.02612 | 3 | 2 | |
22,299 | 2.46244 | 1.27055 | 0.87144 | 1.5602 | 89.72 | -0.2149 | -0.0228 | 0.1921 | 1,344.9943 | 0.171477 | -403.14539 | -403.136525 | -403.135581 | -403.178764 | 34.104 | CC1=CC(CCC1)=NO | CC1=CC(=NO)CCC1 | false | CCC1CCCC(C)C1 | N=C1C=CCCC1 | 125.171 | 36.8295 | 1.9468 | 2 | 1 |
5,900 | 3.0697 | 1.2377 | 1.07546 | 4.1247 | 70.54 | -0.2759 | -0.0008 | 0.275 | 1,161.0612 | 0.115399 | -362.646537 | -362.63697 | -362.636026 | -362.681896 | 32.647 | CC#CC(C)(O)C#N | CC#CC(C)(O)C#N | true | CCCC(C)(C)CC | 109.128 | 29.6868 | 0.28428 | 2 | 1 | |
98,751 | 3.8091 | 0.94758 | 0.82744 | 3.835 | 68.78 | -0.2628 | -0.0556 | 0.2073 | 1,350.9923 | 0.121923 | -475.021043 | -475.012007 | -475.011063 | -475.055791 | 31.564 | OCC(=O)C1CN1C=O | O=CN1CC1C(=O)CO | false | CCC(C)C1CC1CC | C1CN1 | 129.115 | 28.6508 | -1.6116 | 3 | 1 |
90,747 | 2.76159 | 1.56671 | 1.3225 | 5.147 | 67.24 | -0.2512 | -0.0067 | 0.2445 | 1,009.8855 | 0.136954 | -458.985687 | -458.978053 | -458.977109 | -459.018232 | 28.705 | CC1OC2C1COC2=O | CC1OC2C(=O)OCC12 | false | CC1CC2C(C)CCC12 | O=C1OCC2COC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
56,187 | 4.4789 | 0.73638 | 0.67913 | 2.6074 | 77 | -0.2457 | 0.0297 | 0.2753 | 1,682.3836 | 0.169945 | -440.271356 | -440.261569 | -440.260625 | -440.308049 | 33.778 | CC(=N)OCC1COC1 | CC(=N)OCC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
88,689 | 3.08964 | 0.9473 | 0.87358 | 1.3457 | 91.41 | -0.215 | 0.0855 | 0.3005 | 1,497.3881 | 0.215642 | -368.373507 | -368.363177 | -368.362233 | -368.408933 | 38.976 | CN1CC1C1CC1(C)C | CN1CC1C1CC1(C)C | true | CC1CC1C1CC1(C)C | C1CC1C1CN1 | 125.215 | 38.306 | 1.3465 | 1 | 0 |
62,182 | 5.16713 | 0.59736 | 0.55521 | 0.3375 | 78.18 | -0.2684 | 0.0068 | 0.2752 | 1,886.7753 | 0.147056 | -398.145624 | -398.135561 | -398.134617 | -398.181865 | 34.523 | CC(CNCC#N)C#N | CC(C#N)CNCC#N | false | CCCCCC(C)CC | 123.159 | 33.2597 | 0.25926 | 3 | 1 | |
78,417 | 3.19175 | 1.43206 | 1.23415 | 2.2883 | 68.28 | -0.2382 | -0.0077 | 0.2305 | 1,018.6415 | 0.12446 | -437.831918 | -437.824678 | -437.823734 | -437.8635 | 28.57 | OC1C2C1N1C2CC1=O | O=C1CC2C3C(O)C3N12 | false | CC1CC2C1C1C(C)C21 | O=C1CC2C3CC3N12 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
84,041 | 2.62784 | 1.5536 | 1.26179 | 2.4839 | 70.88 | -0.2373 | 0.0759 | 0.3132 | 1,052.3385 | 0.161229 | -460.137322 | -460.129626 | -460.128681 | -460.169342 | 30.667 | OC1C2CCOCOC12 | OC1C2CCOCOC12 | true | CC1C2CCCCCC12 | C1CC2CC2OCO1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
132,576 | 3.07766 | 1.37589 | 0.9621 | 0.9311 | 74.93 | -0.2468 | -0.0396 | 0.2072 | 1,174.2853 | 0.123193 | -442.102486 | -442.093913 | -442.092969 | -442.136978 | 30.339 | CC1=NC=C(F)C(C)=N1 | Cc1ncc(F)c(C)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
89,019 | 4.03246 | 0.74582 | 0.66834 | 2.4369 | 76.64 | -0.2612 | 0.0601 | 0.3214 | 1,699.9975 | 0.170027 | -440.320736 | -440.310665 | -440.309721 | -440.357461 | 36.041 | CC1CC1COC(N)=O | CC1CC1COC(N)=O | true | CC(C)CCC1CC1C | C1CC1 | 129.159 | 32.8064 | 0.7377 | 2 | 1 |
30,865 | 2.27575 | 1.44551 | 0.91797 | 1.8708 | 77.26 | -0.1896 | 0.034 | 0.2236 | 1,278.5367 | 0.146247 | -439.105398 | -439.095598 | -439.094654 | -439.140793 | 34.377 | COC1=C(C)C=C(N)O1 | COc1oc(N)cc1C | false | CCC1CC(C)CC1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
88,111 | 2.8541 | 1.46427 | 1.24798 | 2.7784 | 76.24 | -0.2279 | 0.0265 | 0.2544 | 1,075.5431 | 0.16057 | -419.183124 | -419.174949 | -419.174005 | -419.215837 | 31.141 | CN1CC11COC=NC1 | CN1CC12CN=COC2 | false | CC1CC12CCCCC2 | C1=NCC2(CN2)CO1 | 126.159 | 34.672 | -0.2709 | 3 | 0 |
129,857 | 5.42114 | 1.27993 | 1.03789 | 5.4112 | 72.49 | -0.1908 | 0.0043 | 0.1951 | 1,060.0539 | 0.104897 | -429.049815 | -429.042766 | -429.041822 | -429.080913 | 27.573 | NC1=CC2=C(N1)N=NN2 | Nc1cc2[nH]nnc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2[nH]nnc2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
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