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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,960 | 2.58693 | 1.70397 | 1.27603 | 2.3842 | 75.56 | -0.2634 | 0.0157 | 0.2791 | 1,014.1834 | 0.137084 | -380.834996 | -380.82738 | -380.826436 | -380.867028 | 29.259 | CC12C3CC(C1C#N)N23 | CC12C(C#N)C3CC1N32 | false | CCC1C2CC3C2C13C | C1C2CC3C1N23 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
37,607 | 2.80201 | 1.99656 | 1.47284 | 2.0664 | 82.7 | -0.1997 | -0.0294 | 0.1702 | 920.5644 | 0.149062 | -364.700956 | -364.69389 | -364.692946 | -364.731768 | 29.5 | C1N2C3C4=CCCC13C24 | C1=C2C3N4CC3(CC1)C24 | false | C1CC2C3C4CC3(C1)C24 | C1=C2C3N4CC3(CC1)C24 | 119.167 | 34.032 | 0.773 | 1 | 0 |
36,630 | 6.43017 | 0.78306 | 0.7097 | 1.608 | 77.12 | -0.2191 | 0.0266 | 0.2457 | 1,549.1255 | 0.136365 | -417.981177 | -417.972459 | -417.971515 | -418.015585 | 31.438 | C#CCOC1=NCCN1 | C#CCOC1=NCCN1 | true | CCCCC1CCCC1 | C1=NCCN1 | 124.143 | 35.0897 | -0.4046 | 3 | 1 |
23,154 | 2.04338 | 1.07655 | 0.7506 | 2.1129 | 76.12 | -0.2344 | 0.0031 | 0.2375 | 1,498.7011 | 0.158012 | -456.262201 | -456.252291 | -456.251347 | -456.297695 | 35.527 | OCCC(=NO)C1CN1 | OCCC(=NO)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 130.147 | 32.715 | -0.8292 | 4 | 3 |
3,468 | 5.0394 | 2.41485 | 2.38201 | 1.7102 | 63.33 | -0.2323 | 0.0939 | 0.3262 | 666.3382 | 0.150345 | -309.695312 | -309.68929 | -309.688346 | -309.724767 | 24.105 | CC1C2CC1OC2 | CC1C2COC1C2 | false | CC1C2CCC1C2 | C1OC2CC1C2 | 98.145 | 27.011 | 1.0412 | 1 | 0 |
54,952 | 2.37641 | 1.34243 | 1.10427 | 3.1953 | 80.04 | -0.2458 | 0.0074 | 0.2531 | 1,197.0869 | 0.143574 | -401.921237 | -401.911247 | -401.910303 | -401.956207 | 35.976 | CC(=O)N1CC1(C)C#C | C#CC1(C)CN1C(C)=O | false | CCC1(C)CC1C(C)C | C1CN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
108,879 | 4.70227 | 0.89101 | 0.76029 | 5.1098 | 87.84 | -0.1993 | 0.0064 | 0.2056 | 1,514.6563 | 0.159067 | -419.2281 | -419.218452 | -419.217508 | -419.263307 | 34.058 | CNC1=CC(OC1)=NC | CN=C1C=C(NC)CO1 | false | CCC1CCC(CC)C1 | N=C1C=CCO1 | 126.159 | 36.4537 | 0.1482 | 3 | 1 |
115,697 | 2.05437 | 1.64822 | 0.96516 | 5.5089 | 73.38 | -0.2353 | 0.0444 | 0.2797 | 1,211.1996 | 0.160383 | -456.371747 | -456.362652 | -456.361708 | -456.405971 | 33.531 | NC(=O)N1CCC1CO | NC(=O)N1CCC1CO | true | CCC1CCC1C(C)C | C1CNC1 | 130.147 | 31.7802 | -0.8683 | 2 | 2 |
132,587 | 3.1383 | 1.32167 | 0.93546 | 2.1827 | 71.87 | -0.2319 | -0.0228 | 0.2092 | 1,159.2929 | 0.112224 | -461.975717 | -461.967915 | -461.966971 | -462.007915 | 29.687 | CC1=NC=C(F)C=C1O | Cc1ncc(F)cc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
120,117 | 2.73162 | 1.16294 | 0.99147 | 3.0374 | 76.76 | -0.237 | -0.0077 | 0.2293 | 1,281.3824 | 0.15774 | -423.010096 | -423.001217 | -423.000273 | -423.044673 | 32.596 | CCOC1C2CC(=O)C12 | CCOC1C2CC(=O)C21 | false | CCCC1C2CC(C)C12 | O=C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
98,611 | 4.38613 | 1.06004 | 0.97034 | 1.2637 | 73.85 | -0.2373 | -0.0068 | 0.2305 | 1,259.5199 | 0.148066 | -439.025711 | -439.017416 | -439.016472 | -439.059975 | 30.104 | COC(=O)C1C2CN1C2 | COC(=O)C1C2CN1C2 | true | CCC(C)C1C2CC1C2 | C1C2CN1C2 | 127.143 | 30.867 | -0.5266 | 3 | 0 |
49,702 | 3.27207 | 1.21593 | 1.0451 | 1.1788 | 72.13 | -0.2639 | -0.0476 | 0.2162 | 1,138.9084 | 0.123046 | -437.870691 | -437.862519 | -437.861575 | -437.903829 | 29.537 | O=CN1C2CCC12C=O | O=CN1C2CCC21C=O | false | CCC1C2CCC12CC | C1CC2NC12 | 125.127 | 29.72 | -0.4415 | 2 | 0 |
74,928 | 2.55498 | 1.9113 | 1.33984 | 1.7532 | 79.99 | -0.2174 | 0.0083 | 0.2257 | 1,008.935 | 0.158701 | -385.855358 | -385.847435 | -385.84649 | -385.887248 | 31.67 | CC1=CC2OC3C2C13C | CC1=CC2OC3C2C13C | true | CC1CC2CC3C2C13C | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
108,719 | 3.2289 | 1.05837 | 0.83786 | 6.1897 | 86.51 | -0.2118 | -0.0043 | 0.2074 | 1,409.4726 | 0.170854 | -403.203304 | -403.193546 | -403.192602 | -403.238585 | 35.049 | CNC1=CC(=O)C(C)C1 | CNC1=CC(=O)C(C)C1 | true | CCC1CC(C)C(C)C1 | O=C1C=CCC1 | 125.171 | 35.9307 | 0.6986 | 2 | 1 |
65,350 | 3.01201 | 1.03472 | 0.99962 | 4.7557 | 82.11 | -0.2527 | 0.0254 | 0.2781 | 1,301.2953 | 0.158122 | -382.039293 | -382.030169 | -382.029224 | -382.073455 | 33.919 | CC1(CN1C1CC1)C#N | CC1(C#N)CN1C1CC1 | false | CCC1(C)CC1C1CC1 | C1CC1N1CC1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
110,677 | 3.10602 | 1.41436 | 1.26141 | 1.9111 | 73.78 | -0.2358 | 0.0782 | 0.314 | 1,059.4677 | 0.160969 | -422.985513 | -422.977862 | -422.976918 | -423.017822 | 29.945 | OCC1C2C3COC1C23 | OCC1C2OCC3C1C32 | false | CCC1C2CCC3C1C23 | C1OC2CC3C1C23 | 126.155 | 30.7858 | -0.1305 | 2 | 1 |
32,730 | 3.06019 | 0.99652 | 0.7953 | 1.8814 | 82.42 | -0.2251 | 0.0121 | 0.2372 | 1,490.0245 | 0.170788 | -403.20184 | -403.192371 | -403.191427 | -403.237137 | 33.78 | CCCC1=C(C)N=CO1 | CCCc1ocnc1C | false | CCCC1CCCC1C | c1cocn1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
86,226 | 2.4025 | 1.20421 | 0.86823 | 1.9258 | 84.88 | -0.2506 | 0.0584 | 0.309 | 1,377.8869 | 0.181493 | -387.07325 | -387.063533 | -387.062588 | -387.108338 | 36.729 | CC1CC(O)C(C1)C#C | C#CC1CC(C)CC1O | false | CCC1CC(C)CC1C | C1CCCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
43,246 | 3.68257 | 1.73009 | 1.41995 | 4.368 | 72.69 | -0.235 | -0.0655 | 0.1695 | 889.0296 | 0.113921 | -420.573945 | -420.567742 | -420.566798 | -420.60438 | 25.326 | O=C1C=C2CC3OC1C23 | O=C1C=C2CC3OC1C23 | true | CC1CC2CC3CC1C23 | O=C1C=C2CC3OC1C23 | 122.123 | 29.858 | 0.2828 | 2 | 0 |
51,019 | 2.44404 | 1.27901 | 0.99087 | 3.3954 | 80.45 | -0.2594 | 0.0182 | 0.2776 | 1,245.8882 | 0.145616 | -401.897246 | -401.88803 | -401.887085 | -401.931766 | 33.739 | N=COC1(CCC1)C#C | C#CC1(OC=N)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 123.155 | 35.2837 | 1.16597 | 2 | 1 |
79,252 | 2.35327 | 1.98449 | 1.52138 | 1.5753 | 79.86 | -0.249 | 0.0743 | 0.3233 | 977.294 | 0.184953 | -387.108227 | -387.100565 | -387.099621 | -387.139593 | 32.145 | CC12CC3C(C1)C3C2O | CC12CC3C(C1)C3C2O | true | CC1C2C3CC1(C)CC32 | C1C2CC3C1C3C2 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
130,609 | 3.73811 | 1.2396 | 0.9309 | 3.1048 | 75.71 | -0.2565 | -0.0829 | 0.1736 | 1,137.9328 | 0.07645 | -435.440243 | -435.432945 | -435.432001 | -435.472243 | 27.079 | O=C1C=NOC(=C1)C#C | C#Cc1cc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cconc1 | 121.095 | 30.708 | 0.0161 | 3 | 0 |
130,419 | 4.3078 | 1.00542 | 0.82663 | 2.3852 | 72.63 | -0.2538 | -0.0457 | 0.2081 | 1,319.1445 | 0.10075 | -432.823363 | -432.815057 | -432.814113 | -432.857026 | 29.537 | NCC1=NC(=NO1)C#C | C#Cc1noc(CN)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 123.115 | 30.1244 | -0.4904 | 4 | 1 |
87,968 | 2.70637 | 1.34651 | 1.10946 | 2.0156 | 82.08 | -0.2301 | 0.081 | 0.311 | 1,204.358 | 0.193958 | -404.325673 | -404.316489 | -404.315545 | -404.359914 | 34.98 | CC1CC2(CN2C)CO1 | CC1CC2(CO1)CN2C | false | CC1CCC2(C1)CC2C | C1CC2(CN2)CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
70,553 | 2.64116 | 1.60736 | 1.20827 | 4.6355 | 72.31 | -0.2313 | 0.0152 | 0.2465 | 1,061.3113 | 0.148044 | -439.100576 | -439.092544 | -439.0916 | -439.132948 | 31.321 | CC12CC1NCC(=O)O2 | CC12CC1NCC(=O)O2 | true | CC1CCC2CC2(C)C1 | O=C1CNC2CC2O1 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
117,976 | 2.51674 | 0.84779 | 0.76501 | 1.3326 | 92.12 | -0.2613 | 0.0742 | 0.3355 | 1,685.8492 | 0.248969 | -390.697119 | -390.685027 | -390.684083 | -390.734264 | 44.946 | CC(CCO)C(C)(C)C | CC(CCO)C(C)(C)C | true | CCCC(C)C(C)(C)C | 130.231 | 40.3218 | 2.051 | 1 | 1 | |
95,036 | 2.50162 | 1.72618 | 1.22257 | 1.6715 | 81.89 | -0.2413 | 0.0211 | 0.2624 | 1,086.0806 | 0.185313 | -387.113043 | -387.105159 | -387.104215 | -387.145759 | 31.242 | CC1COC2C=CCC12 | CC1COC2C=CCC12 | true | CC1CCC2CCCC12 | C1=CC2OCCC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
80,178 | 2.26825 | 1.62008 | 1.36181 | 3.5185 | 78.22 | -0.2344 | 0.0286 | 0.263 | 1,067.6703 | 0.172195 | -403.187904 | -403.179298 | -403.178354 | -403.22082 | 33.254 | CC1C2NC(=O)C(C)C12 | CC1C(=O)NC2C(C)C12 | false | CC1CC2C(C)C2C1C | O=C1CC2CC2N1 | 125.171 | 33.7487 | 0.3868 | 1 | 1 |
105,151 | 2.53072 | 1.22455 | 0.95889 | 1.7558 | 75.9 | -0.2603 | -0.0047 | 0.2556 | 1,221.8125 | 0.108275 | -420.520913 | -420.511517 | -420.510573 | -420.555316 | 34.153 | OCC1(OC1C#C)C#C | C#CC1OC1(C#C)CO | false | CCC1CC1(CC)CC | C1CO1 | 122.123 | 32.3558 | -0.6173 | 2 | 1 |
89,569 | 4.69875 | 1.02586 | 0.97775 | 1.3045 | 71.55 | -0.2457 | 0.0222 | 0.268 | 1,222.3785 | 0.148385 | -439.086685 | -439.078741 | -439.077796 | -439.119716 | 30.394 | OC1CC2(C1)CN=CO2 | OC1CC2(CN=CO2)C1 | false | CC1CC2(CCCC2)C1 | C1=NCC2(CCC2)O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
107,499 | 2.04456 | 1.84868 | 1.24303 | 2.4337 | 75.94 | -0.2323 | 0.0583 | 0.2906 | 1,068.441 | 0.160196 | -419.121846 | -419.113587 | -419.112642 | -419.154453 | 32.292 | OCC12NC1CC21CN1 | OCC12NC1CC21CN1 | true | CCC12CC1CC21CC1 | C1NC12CC1NC12 | 126.159 | 32.0912 | -1.565 | 3 | 3 |
26,799 | 3.75258 | 1.15994 | 0.89102 | 2.0388 | 80.67 | -0.1947 | -0.0228 | 0.1719 | 1,226.4585 | 0.100992 | -432.85946 | -432.850957 | -432.850013 | -432.892353 | 31.54 | NC1=C(N)N=C(O1)C#C | C#Cc1nc(N)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 123.115 | 33.2628 | -0.1797 | 4 | 2 |
104,411 | 2.41778 | 1.39251 | 1.14687 | 1.7286 | 73.78 | -0.2511 | 0.0675 | 0.3186 | 1,177.9587 | 0.181478 | -461.362875 | -461.353203 | -461.352259 | -461.397107 | 36.488 | CCC1(O)COCC1O | CCC1(O)COCC1O | true | CCC1(C)CCCC1C | C1CCOC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
106,015 | 3.17839 | 1.62171 | 1.44123 | 2.245 | 73.53 | -0.2348 | 0.0663 | 0.3011 | 960.0004 | 0.149445 | -401.860003 | -401.853012 | -401.852068 | -401.891464 | 28.267 | OCC12C3CC1C1C3N21 | OCC12C3CC1C1C3N12 | false | CCC12C3CC1C1C3C12 | C1C2C3C1C1C2N31 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
20,730 | 3.32912 | 1.99062 | 1.26677 | 2.108 | 67.82 | -0.1955 | 0.0459 | 0.2413 | 936.3563 | 0.132374 | -376.120024 | -376.111619 | -376.110675 | -376.152442 | 30.748 | CC1=NNC(N)=C1N | Cc1n[nH]c(N)c1N | false | CC1CCC(C)C1C | c1cn[nH]c1 | 112.136 | 32.1495 | -0.11748 | 3 | 3 |
83,429 | 2.90351 | 1.33593 | 1.16451 | 2.537 | 83.14 | -0.2298 | 0.0824 | 0.3122 | 1,165.1336 | 0.183603 | -383.1964 | -383.187814 | -383.18687 | -383.22961 | 33.051 | CN1C2CCC12C1CN1 | CN1C2CCC21C1CN1 | false | CC1C2CCC12C1CC1 | C1NC1C12CCC1N2 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
58,058 | 1.80228 | 1.63039 | 1.0184 | 5.1155 | 76.43 | -0.2674 | 0.0211 | 0.2886 | 1,222.489 | 0.15793 | -419.183123 | -419.173578 | -419.172634 | -419.217688 | 34.909 | CC(O)C(C#N)N1CC1 | CC(O)C(C#N)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
21,179 | 5.47135 | 1.36731 | 1.11526 | 4.0323 | 69.16 | -0.1981 | 0.0099 | 0.208 | 1,059.0744 | 0.131657 | -376.095628 | -376.087578 | -376.086634 | -376.128364 | 28.364 | CNC1=CN(C)N=N1 | CNc1cn(C)nn1 | false | CCC1CCC(C)C1 | c1c[nH]nn1 | 112.136 | 30.5497 | -0.1432 | 4 | 1 |
126,188 | 2.88149 | 1.21703 | 0.92675 | 2.2545 | 78.78 | -0.2099 | 0.0329 | 0.2427 | 1,294.4776 | 0.159278 | -419.247414 | -419.237668 | -419.236724 | -419.282854 | 34.924 | CCC1=C(C)C(O)=NN1 | CCc1[nH]nc(O)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 126.159 | 34.3675 | 0.98612 | 2 | 2 |
94,279 | 2.85085 | 1.63512 | 1.23241 | 2.5023 | 78.89 | -0.228 | 0.0611 | 0.2891 | 1,056.6945 | 0.172304 | -403.051739 | -403.044043 | -403.043098 | -403.083679 | 31.202 | OC1CCC11C2CN1C2 | OC1CCC12C1CN2C1 | false | CC1CCC12C1CC2C1 | C1CC2(C1)C1CN2C1 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
112,225 | 2.22887 | 1.26562 | 0.86097 | 2.702 | 80.82 | -0.2381 | -0.0297 | 0.2084 | 1,348.5942 | 0.144376 | -401.902031 | -401.892612 | -401.891668 | -401.936657 | 34.257 | CCN1CC(=O)C1C#C | C#CC1C(=O)CN1CC | false | CCC1CC(C)C1CC | O=C1CNC1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
105,492 | 2.08447 | 1.7309 | 1.17548 | 4.3985 | 71.12 | -0.2307 | 0.0177 | 0.2484 | 1,102.7385 | 0.160744 | -456.342332 | -456.333626 | -456.332682 | -456.37556 | 32.817 | CNC1(C[NH2+]C1)C([O-])=O | CNC1(C(=O)[O-])C[NH2+]C1 | false | CCC1(C(C)C)CCC1 | C1C[NH2+]C1 | 130.147 | 28.4571 | -3.7285 | 3 | 2 |
40,311 | 2.64218 | 1.35945 | 1.04907 | 1.6693 | 81.78 | -0.2541 | 0.0908 | 0.3449 | 1,215.7134 | 0.182174 | -387.034621 | -387.025802 | -387.024857 | -387.0691 | 33.659 | C1CC1C1(CC1)C1CO1 | C1CC1C1(C2CO2)CC1 | false | C1CC1C1(C2CC2)CC1 | C1CC1C1(C2CO2)CC1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
111,488 | 2.38393 | 1.76412 | 1.27248 | 1.7617 | 70.56 | -0.2314 | -0.0348 | 0.1966 | 1,022.7615 | 0.148347 | -439.078015 | -439.07002 | -439.069076 | -439.110711 | 30.753 | OCC1N2CC2CC1=O | O=C1CC2CN2C1CO | false | CCC1C(C)CC2CC21 | O=C1CC2CN2C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
4,896 | 6.64679 | 1.2472 | 1.05728 | 4.3879 | 60.02 | -0.1883 | 0.0452 | 0.2335 | 1,035.1903 | 0.107823 | -415.907429 | -415.899456 | -415.898511 | -415.941176 | 27.952 | OCC1=CNC(=O)N1 | O=c1[nH]cc(CO)[nH]1 | false | CCC1CCC(C)C1 | O=c1[nH]cc[nH]1 | 114.104 | 27.3362 | -0.8047 | 2 | 3 |
32,733 | 3.11502 | 0.98229 | 0.78942 | 3.029 | 83.03 | -0.1793 | 0.0384 | 0.2177 | 1,488.4132 | 0.172326 | -399.376328 | -399.366653 | -399.365709 | -399.412365 | 34.956 | CCCC1=C(N)N=CN1 | CCCc1[nH]cnc1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 125.175 | 36.9951 | 0.9444 | 2 | 2 |
51,062 | 5.48832 | 1.08176 | 1.064 | 2.4623 | 65.16 | -0.2326 | -0.0112 | 0.2215 | 1,101.4312 | 0.09961 | -436.564318 | -436.557364 | -436.556419 | -436.596393 | 25.944 | O=COC12C3C4C1N4C23 | O=COC12C3C4C1N4C32 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 123.111 | 26.573 | -1.0234 | 3 | 0 |
12,514 | 3.20128 | 1.78383 | 1.23998 | 1.1351 | 77.58 | -0.2309 | 0.0192 | 0.2501 | 1,028.2201 | 0.178366 | -349.011946 | -349.003969 | -349.003025 | -349.044329 | 30.499 | CC1=CCCCOC1 | CC1=CCCCOC1 | true | CC1CCCCCC1 | C1=CCOCCC1 | 112.172 | 33.81 | 1.7431 | 1 | 0 |
41,815 | 2.21679 | 2.00421 | 1.46399 | 0.8111 | 76.92 | -0.2361 | 0.0695 | 0.3055 | 994.2499 | 0.186137 | -424.232817 | -424.225419 | -424.224475 | -424.264605 | 30.331 | C1CC2CC1OCCO2 | C1COC2CCC(C2)O1 | false | C1CCC2CCC(C1)C2 | C1COC2CCC(C2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
82,653 | 2.43685 | 1.75608 | 1.36978 | 3.2151 | 63.82 | -0.2156 | 0.0597 | 0.2754 | 961.6403 | 0.124139 | -474.928224 | -474.920441 | -474.919497 | -474.959965 | 30.996 | OC1C2NC3C1(O)C23O | OC1C2NC3C1(O)C23O | true | CC1C2CC3C1(C)C23C | C1C2NC3C1C23 | 129.115 | 26.6181 | -2.8229 | 4 | 4 |
123,026 | 4.84591 | 0.54422 | 0.51716 | 2.0292 | 84.3 | -0.2456 | 0.0812 | 0.3267 | 2,198.3299 | 0.203505 | -425.40113 | -425.390294 | -425.389349 | -425.438367 | 38.483 | CCOCCC1CC1O | CCOCCC1CC1O | true | CCCCCC1CC1C | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
12,802 | 3.43605 | 2.03206 | 1.54947 | 1.2516 | 72.31 | -0.2293 | 0.0291 | 0.2584 | 865.5364 | 0.154609 | -347.803776 | -347.796381 | -347.795436 | -347.835055 | 29.123 | OC12CC1CC=CC2 | OC12CC=CCC1C2 | false | CC12CCCCC1C2 | C1=CCC2CC2C1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
43,855 | 2.8622 | 1.48243 | 1.10668 | 4.164 | 78.72 | -0.2307 | -0.0304 | 0.2004 | 1,109.4783 | 0.149267 | -401.98297 | -401.975233 | -401.974288 | -402.015158 | 30.681 | O=C1NC2(CC2)CC=C1 | O=C1C=CCC2(CC2)N1 | false | CC1CCCC2(CC2)C1 | O=C1C=CCC2(CC2)N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
129,342 | 5.76417 | 1.01008 | 0.85947 | 2.8745 | 70.85 | -0.2513 | -0.0782 | 0.1731 | 1,234.7259 | 0.090559 | -448.932348 | -448.925077 | -448.924133 | -448.965077 | 25.556 | N=COC1=CN=NC=N1 | N=COc1cnncn1 | false | CCCC1CCCCC1 | c1cnncn1 | 124.103 | 29.2387 | -0.14253 | 5 | 1 |
57,634 | 3.3283 | 0.96655 | 0.92309 | 1.6013 | 79.89 | -0.2449 | 0.0287 | 0.2737 | 1,348.9181 | 0.171129 | -399.309871 | -399.300133 | -399.299189 | -399.34447 | 36.184 | CC(N)(CC1CN1)C#N | CC(N)(C#N)CC1CN1 | false | CCC(C)(C)CC1CC1 | C1CN1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
108,191 | 3.27268 | 1.50272 | 1.3457 | 0.9145 | 66.95 | -0.2507 | -0.004 | 0.2467 | 982.9624 | 0.136986 | -458.943924 | -458.936606 | -458.935662 | -458.97563 | 29.07 | OCC12COC(O1)C=C2 | OCC12C=CC(OC1)O2 | false | CCC12CCC(CC1)C2 | C1=CC2OCC1O2 | 128.127 | 29.7818 | -0.3398 | 3 | 1 |
60,340 | 2.84117 | 0.81512 | 0.75689 | 0.9611 | 93.42 | -0.2472 | 0.0776 | 0.3247 | 1,740.4036 | 0.248042 | -390.708086 | -390.695999 | -390.695055 | -390.745558 | 44.703 | CC(C)OCC(C)(C)C | CC(C)OCC(C)(C)C | true | CC(C)CCC(C)(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
48,977 | 3.54683 | 1.6095 | 1.24577 | 1.3438 | 68.23 | -0.2399 | -0.0765 | 0.1635 | 939.8618 | 0.098181 | -436.547728 | -436.540423 | -436.539479 | -436.579437 | 27.485 | O=CC12CN=C3OC1C23 | O=CC12CN=C3OC1C32 | false | CCC12CCC3CC1C32 | C1N=C2OC3C1C23 | 123.111 | 29.162 | -0.3876 | 3 | 0 |
52,506 | 3.02622 | 0.6784 | 0.55609 | 5.379 | 89.18 | -0.2875 | -0.1149 | 0.1726 | 1,846.5507 | 0.075014 | -398.316271 | -398.306854 | -398.30591 | -398.353274 | 30.451 | CC#CC(=O)C#CC#N | CC#CC(=O)C#CC#N | true | CCCCC(C)CCC | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
71,766 | 3.1428 | 1.83646 | 1.59242 | 1.5642 | 80.33 | -0.2275 | 0.09 | 0.3175 | 934.6939 | 0.174238 | -366.011475 | -366.004641 | -366.003697 | -366.04215 | 29.054 | CC12CC3C4CC1N2C34 | CC12CC3C4CC1N2C43 | false | CC12CC3C4CC1C2C43 | C1C2C3CC4C1N4C23 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
59,963 | 2.5079 | 1.04622 | 0.87482 | 5.2678 | 78.77 | -0.2416 | 0.0239 | 0.2655 | 1,437.043 | 0.192662 | -441.528596 | -441.518064 | -441.51712 | -441.564773 | 38.356 | CC(C)[NH2+]C(C)C([O-])=O | CC(C)[NH2+]C(C)C(=O)[O-] | false | CC(C)CC(C)C(C)C | 131.175 | 31.5304 | -1.9034 | 2 | 1 | |
30,261 | 4.4605 | 1.21527 | 0.98943 | 2.2601 | 86.32 | -0.1909 | 0.0524 | 0.2433 | 1,221.6228 | 0.174304 | -366.068153 | -366.060431 | -366.059487 | -366.100244 | 30.727 | CC1CN2C=CC=C2C1 | CC1Cc2cccn2C1 | false | CC1CC2CCCC2C1 | c1cc2n(c1)CCC2 | 121.183 | 37.3 | 1.6803 | 1 | 0 |
124,650 | 4.35677 | 1.01883 | 0.91595 | 2.7661 | 70.79 | -0.2589 | -0.0028 | 0.2561 | 1,298.2527 | 0.135406 | -455.152604 | -455.144054 | -455.14311 | -455.186478 | 30.798 | CC(C)OC1=NC=NO1 | CC(C)Oc1ncno1 | false | CC(C)CC1CCCC1 | c1ncon1 | 128.131 | 30.062 | 0.8568 | 4 | 0 |
132,109 | 3.14489 | 1.46141 | 0.99803 | 4.4302 | 69.13 | -0.2083 | -0.051 | 0.1573 | 1,066.6868 | 0.089061 | -494.053424 | -494.045726 | -494.044782 | -494.085817 | 28.725 | NC1=C(F)C=NC(=N)O1 | N=c1ncc(F)c(N)o1 | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
69,626 | 3.96952 | 1.17687 | 1.14936 | 4.5082 | 67.61 | -0.2763 | -0.0218 | 0.2545 | 1,083.3763 | 0.098468 | -436.601402 | -436.593756 | -436.592812 | -436.633487 | 28.801 | CC12OC1C1(OC21)C#N | CC12OC1C1(C#N)OC21 | false | CCC12CC1C1(C)CC12 | O1C2C1C1OC21 | 123.111 | 26.495 | -0.18132 | 3 | 0 |
116,477 | 3.04683 | 1.05971 | 0.84432 | 1.326 | 88.01 | -0.2402 | 0.0109 | 0.251 | 1,444.2109 | 0.206809 | -388.294265 | -388.285012 | -388.284068 | -388.328768 | 35.307 | CCC1CCOCC=C1 | CCC1C=CCOCC1 | false | CCC1CCCCCC1 | C1=CCOCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
45,747 | 2.84896 | 1.54147 | 1.18704 | 2.8159 | 71 | -0.2366 | -0.0101 | 0.2265 | 1,040.1095 | 0.12572 | -434.059041 | -434.051264 | -434.05032 | -434.091905 | 28.764 | N=C1NC=NC1C1CO1 | N=C1NC=NC1C1CO1 | true | CC1CCCC1C1CC1 | N=C1NC=NC1C1CO1 | 125.131 | 32.8824 | -0.63743 | 3 | 2 |
95,025 | 2.88219 | 1.52329 | 1.20917 | 2.2843 | 76.8 | -0.2274 | 0.0609 | 0.2883 | 1,074.1011 | 0.173373 | -403.102384 | -403.094873 | -403.093929 | -403.134129 | 30.741 | OC1CCC2C1C1CN21 | OC1CCC2C1C1CN21 | true | CC1CCC2C3CC3C12 | C1CC2C(C1)N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
127,006 | 6.83831 | 0.80515 | 0.73024 | 2.8987 | 77.25 | -0.218 | 0.0035 | 0.2215 | 1,568.5914 | 0.147467 | -435.264027 | -435.254877 | -435.253932 | -435.298846 | 32.041 | CCOC1=CN(C)N=N1 | CCOc1cn(C)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 127.147 | 32.172 | 0.2138 | 4 | 0 |
24,962 | 5.41324 | 1.39596 | 1.11303 | 4.3141 | 57.87 | -0.2244 | -0.0242 | 0.2003 | 954.0736 | 0.068117 | -488.718304 | -488.712164 | -488.71122 | -488.748994 | 23.159 | O=C1NC2=C(O1)N=CO2 | O=c1[nH]c2ocnc2o1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2ocnc2o1 | 126.071 | 26.8957 | 0.1091 | 4 | 1 |
60,741 | 4.03745 | 0.97811 | 0.83687 | 2.7495 | 72.7 | -0.2662 | -0.0413 | 0.2249 | 1,342.4636 | 0.136045 | -455.168276 | -455.159314 | -455.15837 | -455.202702 | 31.647 | CN(C=O)C(=O)C1CN1 | CN(C=O)C(=O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 128.131 | 30.6247 | -1.427 | 3 | 1 |
19,698 | 4.711 | 1.56911 | 1.46236 | 2.8887 | 66.71 | -0.2404 | 0.0696 | 0.31 | 897.9807 | 0.143769 | -363.790703 | -363.783792 | -363.782848 | -363.82204 | 26.48 | OCC1C2C3CC1N23 | OCC1C2CC3C1N23 | false | CCC1C2CC3C1C23 | C1C2CC3C1N23 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
49,897 | 2.41051 | 1.78924 | 1.32533 | 5.554 | 64.61 | -0.2348 | -0.0424 | 0.1924 | 956.925 | 0.101133 | -473.872847 | -473.865227 | -473.864283 | -473.905503 | 27.818 | O=CC1OC(=O)NC=C1 | O=CC1C=CNC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1NC=CCO1 | 127.099 | 28.6087 | -0.1926 | 3 | 1 |
10,664 | 2.75796 | 2.10224 | 1.33225 | 2.2976 | 68.49 | -0.2533 | -0.0308 | 0.2225 | 913.1403 | 0.116439 | -362.622505 | -362.614223 | -362.613278 | -362.655191 | 30.161 | CC(=O)C1(CN1)C#C | C#CC1(C(C)=O)CN1 | false | CCC1(C(C)C)CC1 | C1CN1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
34,063 | 3.99967 | 1.45775 | 1.24903 | 4.5338 | 77.67 | -0.2371 | -0.0699 | 0.1672 | 975.6507 | 0.113312 | -379.553882 | -379.547072 | -379.546128 | -379.584916 | 26.978 | N#CC12CC3=CCN1C23 | N#CC12CC3=CCN1C32 | false | CCC12CC3CCC1C32 | C1=C2CC3C2N3C1 | 118.139 | 31.538 | 0.27668 | 2 | 0 |
93,858 | 1.94548 | 1.64619 | 1.41879 | 1.5509 | 80.83 | -0.2439 | 0.0652 | 0.309 | 1,104.2454 | 0.195314 | -404.336192 | -404.327117 | -404.326173 | -404.369718 | 35.295 | CC1CCC(O)C11CN1 | CC1CCC(O)C12CN2 | false | CC1CCC(C)C12CC2 | C1CCC2(C1)CN2 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
108,539 | 3.05488 | 1.73785 | 1.2889 | 1.0925 | 71.06 | -0.2364 | 0.069 | 0.3054 | 988.0021 | 0.148687 | -438.997421 | -438.990004 | -438.98906 | -439.029328 | 29.108 | COC12COC3C1NC23 | COC12COC3C1NC32 | false | CCC12CCC3C1CC32 | C1OC2C3NC2C13 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
88,141 | 2.52041 | 1.55229 | 1.14452 | 2.9404 | 73.75 | -0.2325 | -0.032 | 0.2005 | 1,105.5016 | 0.146909 | -439.064751 | -439.05637 | -439.055426 | -439.0979 | 31.25 | CN1CC11COCC1=O | CN1CC12COCC2=O | false | CC1CCCC12CC2C | O=C1COCC12CN2 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
4,010 | 4.10811 | 1.12048 | 0.9023 | 6.5567 | 69.47 | -0.2347 | -0.0764 | 0.1583 | 1,242.6902 | 0.129307 | -416.991713 | -416.983002 | -416.982058 | -417.025505 | 29.84 | C[NH2+]CC(C=O)=N[O-] | C[NH2+]CC(C=O)=N[O-] | true | CCCC(CC)CC | 116.12 | 29.5824 | -1.6827 | 3 | 1 | |
107,477 | 2.18711 | 1.64407 | 1.22347 | 1.7299 | 82.38 | -0.2215 | 0.0791 | 0.3006 | 1,137.9646 | 0.181123 | -387.033918 | -387.025069 | -387.024124 | -387.067299 | 34.397 | CCC12CC1OC21CC1 | CCC12CC1OC21CC1 | true | CCC12CC1CC21CC1 | C1C2OC3(CC3)C12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
43,690 | 5.31536 | 0.68711 | 0.65837 | 3.1833 | 75.26 | -0.2763 | 0.0154 | 0.2916 | 1,651.1209 | 0.136072 | -418.027798 | -418.019108 | -418.018164 | -418.062334 | 31.106 | N=C1CC(CCC#N)O1 | N#CCCC1CC(=N)O1 | false | CCCCC1CC(C)C1 | N=C1CCO1 | 124.143 | 32.0637 | 1.05635 | 3 | 1 |
94,023 | 4.5413 | 0.99705 | 0.86791 | 0.8924 | 84.47 | -0.2475 | 0.0105 | 0.2581 | 1,349.17 | 0.158678 | -385.864319 | -385.855582 | -385.854637 | -385.897628 | 33.576 | CC1OCC(C=C1)C#C | C#CC1C=CC(C)OC1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 122.167 | 36.877 | 1.2107 | 1 | 0 |
46,827 | 2.65764 | 1.65798 | 1.18407 | 4.2661 | 72.89 | -0.236 | 0.0052 | 0.2412 | 1,023.5618 | 0.113476 | -416.784996 | -416.777236 | -416.776292 | -416.81718 | 29.685 | O=C1NCC2NC12C#C | C#CC12NC1CNC2=O | false | CCC12CC1CCC2C | O=C1NCC2NC12 | 122.127 | 31.4974 | -1.54 | 2 | 2 |
53,488 | 3.98928 | 0.759 | 0.73537 | 1.0429 | 87.14 | -0.2439 | 0.0336 | 0.2774 | 1,627.594 | 0.154067 | -385.83366 | -385.822433 | -385.821488 | -385.871066 | 39.576 | CC#CCC(C)(O)C#C | C#CC(C)(O)CC#CC | false | CCCCC(C)(C)CC | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
72,978 | 2.69406 | 1.55086 | 1.22779 | 3.5837 | 69.95 | -0.2325 | 0.0077 | 0.2402 | 1,024.7129 | 0.124209 | -434.008932 | -434.000298 | -433.999354 | -434.041801 | 32.411 | NC1(C#N)C2NCC12O | N#CC1(N)C2NCC21O | false | CCC1(C)C2CCC21C | C1NC2CC12 | 125.131 | 29.2719 | -2.07602 | 4 | 3 |
76,651 | 2.89176 | 1.13977 | 1.05204 | 2.6057 | 65 | -0.244 | 0.0074 | 0.2514 | 1,208.1457 | 0.132915 | -496.099812 | -496.090239 | -496.089295 | -496.135196 | 33.895 | CC(=O)OC1C(O)C1O | CC(=O)OC1C(O)C1O | true | CC(C)CC1C(C)C1C | C1CC1 | 132.115 | 27.5676 | -1.3465 | 4 | 2 |
24,426 | 3.40666 | 1.55832 | 1.11317 | 1.6943 | 78.16 | -0.1808 | 0.0359 | 0.2167 | 1,072.4732 | 0.151741 | -401.987969 | -401.980923 | -401.979979 | -402.019285 | 28.562 | C1CNC2=C(C1)C=CO2 | c1cc2c(o1)NCCC2 | false | C1CCC2CCCC2C1 | c1cc2c(o1)NCCC2 | 123.155 | 35.5187 | 1.6377 | 2 | 1 |
80,946 | 2.44912 | 1.34418 | 1.25308 | 4.7007 | 77.38 | -0.2761 | 0.0257 | 0.3018 | 1,113.9587 | 0.147427 | -401.917299 | -401.908828 | -401.907883 | -401.95007 | 32.529 | CC1C2CC1(O)C2C#N | CC1C2CC1(O)C2C#N | true | CCC1C2CC1(C)C2C | C1C2CC1C2 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
50,084 | 2.6915 | 1.21305 | 1.03033 | 3.7346 | 80.25 | -0.2477 | 0.0086 | 0.2563 | 1,239.3236 | 0.171392 | -403.12849 | -403.119836 | -403.118892 | -403.162372 | 32.079 | O=CN1CC1C1CCC1 | O=CN1CC1C1CCC1 | true | CCC1CC1C1CCC1 | C1CC(C2CN2)C1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
62,838 | 2.54632 | 1.80057 | 1.47993 | 1.2652 | 84.08 | -0.2244 | 0.0751 | 0.2994 | 1,007.449 | 0.182133 | -386.968582 | -386.96041 | -386.959466 | -387.000446 | 33.813 | CC1(O)C2CC11CCC21 | CC1(O)C2CC13CCC23 | false | CC1(C)C2CC13CCC23 | C1CC23CC(C2)C13 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
80,779 | 1.99252 | 1.84358 | 1.15598 | 1.8767 | 78.19 | -0.2444 | -0.0056 | 0.2388 | 1,080.2573 | 0.122868 | -400.661215 | -400.652917 | -400.651973 | -400.693928 | 31.472 | CC1C2NC1(C#C)C2=O | C#CC12NC(C1=O)C2C | false | CCC12CC(C1C)C2C | O=C1C2CC1N2 | 121.139 | 32.6587 | -0.451 | 2 | 1 |
81,913 | 2.48437 | 1.70981 | 1.26939 | 1.2434 | 71.97 | -0.2398 | -0.0338 | 0.206 | 1,027.9445 | 0.14771 | -439.079147 | -439.070856 | -439.069912 | -439.111752 | 31.836 | CC1C(O)C(=O)C2CN12 | CC1C(O)C(=O)C2CN21 | false | CC1C(C)C2CC2C1C | O=C1CCN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
16,304 | 3.75279 | 1.65015 | 1.39812 | 1.9512 | 66.53 | -0.2495 | -0.0312 | 0.2183 | 916.4205 | 0.128866 | -383.71227 | -383.704682 | -383.703738 | -383.744059 | 28.087 | CC1OC2CC12C=O | CC1OC2CC12C=O | true | CCC12CC1CC2C | C1OC2CC12 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
60,883 | 2.24996 | 1.38961 | 1.11344 | 0.3938 | 69.5 | -0.2621 | -0.0435 | 0.2186 | 1,144.516 | 0.131969 | -458.95645 | -458.947024 | -458.94608 | -458.991651 | 32.99 | CC(C=O)C1(CO1)C=O | CC(C=O)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
127,548 | 3.10084 | 1.46753 | 1.0087 | 5.1673 | 82.72 | -0.2187 | -0.0399 | 0.1788 | 1,153.5788 | 0.136892 | -414.198993 | -414.19047 | -414.189526 | -414.232655 | 30.999 | CN1N=CC(=N)N=C1C | Cc1nc(=N)cnn1C | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]cn1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
51,054 | 5.41267 | 1.09234 | 1.06923 | 1.3869 | 70.13 | -0.2261 | 0.0084 | 0.2345 | 1,122.5121 | 0.111902 | -416.662315 | -416.655197 | -416.654253 | -416.694537 | 26.912 | N=COC12C3C4C1N4C23 | N=COC12C3C4C1N4C32 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 122.127 | 29.2927 | -0.57273 | 3 | 1 |
115,529 | 2.32002 | 1.12709 | 1.00139 | 4.1675 | 86.64 | -0.2944 | 0.0335 | 0.3278 | 1,353.7927 | 0.193713 | -367.232768 | -367.222882 | -367.221938 | -367.267376 | 36.889 | CCC1CCC1(C)C#N | CCC1CCC1(C)C#N | true | CCC1CCC1(C)CC | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
57,360 | 2.04505 | 1.52762 | 1.18565 | 0.67 | 91.29 | -0.2399 | 0.0551 | 0.295 | 1,207.8817 | 0.202376 | -351.118775 | -351.108316 | -351.107372 | -351.15327 | 40.926 | CC(C)(C)C1(CC1)C#C | C#CC1(C(C)(C)C)CC1 | false | CCC1(C(C)(C)C)CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
118,796 | 2.17177 | 1.07028 | 0.81502 | 4.9278 | 84.45 | -0.2686 | 0.018 | 0.2865 | 1,490.7778 | 0.18148 | -383.271977 | -383.261817 | -383.260872 | -383.307439 | 36.881 | CCCC1(C)NC1C#N | CCCC1(C)NC1C#N | true | CCCC1(C)CC1CC | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
2,855 | 5.99498 | 1.26714 | 1.16532 | 0.1171 | 75.28 | -0.2627 | 0.0941 | 0.3568 | 1,119.7971 | 0.194358 | -274.983122 | -274.974445 | -274.973501 | -275.0162 | 31.674 | CCC1CC1CC | CCC1CC1CC | true | CCC1CC1CC | C1CC1 | 98.189 | 32.179 | 2.4425 | 0 | 0 |
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