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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
120,558 | 4.31248 | 0.75592 | 0.69511 | 2.2788 | 80.75 | -0.2132 | 0.0667 | 0.2798 | 1,686.658 | 0.192729 | -441.435315 | -441.425127 | -441.424182 | -441.471497 | 36.377 | COC1CN(CCO)C1 | COC1CN(CCO)C1 | true | CCCC1CC(CC)C1 | C1CNC1 | 131.175 | 34.3228 | -0.6907 | 3 | 1 |
44,386 | 3.75472 | 1.60614 | 1.44705 | 3.4748 | 72.35 | -0.2435 | 0.0119 | 0.2554 | 925.7957 | 0.139646 | -417.957608 | -417.95138 | -417.950436 | -417.988088 | 26.028 | N=C1OC2C3CN(C3)C12 | N=C1OC2C3CN(C3)C12 | true | CC1CC2C3CC(C3)C12 | N=C1OC2C3CN(C3)C12 | 124.143 | 31.4507 | -0.32353 | 3 | 1 |
63,169 | 2.33983 | 1.61738 | 1.28284 | 1.3548 | 78.28 | -0.2266 | 0.0693 | 0.2959 | 1,100.0944 | 0.18125 | -424.213535 | -424.204226 | -424.203281 | -424.246814 | 35.877 | CC1(C)C2OCCC12O | CC1(C)C2OCCC21O | false | CC1(C)C2CCCC21C | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
26,405 | 3.98794 | 0.88211 | 0.79716 | 0.7089 | 84.58 | -0.2179 | 0.021 | 0.2389 | 1,503.6279 | 0.182477 | -387.128681 | -387.119429 | -387.118485 | -387.163578 | 34.531 | CC(C)CC1=COC=C1 | CC(C)Cc1ccoc1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 124.183 | 37.25 | 2.4781 | 1 | 0 |
103,658 | 3.43987 | 1.00592 | 0.9885 | 3.4388 | 73 | -0.2452 | 0.0088 | 0.254 | 1,275.9932 | 0.158249 | -460.160453 | -460.151207 | -460.150262 | -460.194557 | 35.166 | OCC1(O)CC(O)C=C1 | OCC1(O)C=CC(O)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 130.143 | 31.7994 | -0.9694 | 3 | 3 |
16,394 | 3.15391 | 2.24834 | 1.77273 | 2.0725 | 66.28 | -0.2566 | 0.0634 | 0.32 | 804.0037 | 0.156129 | -384.925074 | -384.918222 | -384.917278 | -384.955719 | 27.908 | OC1C2CC(C2)C1O | OC1C2CC(C2)C1O | true | CC1C2CC(C2)C1C | C1CC2CC1C2 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
44,714 | 3.4229 | 1.38322 | 1.16073 | 5.5924 | 62.09 | -0.2633 | -0.0025 | 0.2609 | 1,017.4028 | 0.102287 | -473.882378 | -473.875333 | -473.874389 | -473.914466 | 26.335 | O=C1NC2CC(=O)OC12 | O=C1CC2NC(=O)C2O1 | false | CC1CC2CC(C)C2C1 | O=C1CC2NC(=O)C2O1 | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
119,681 | 4.21384 | 0.94711 | 0.92455 | 1.529 | 86.05 | -0.231 | 0.09 | 0.321 | 1,407.8741 | 0.19497 | -367.155097 | -367.146553 | -367.145609 | -367.188719 | 33.125 | CCCC12CC3CN1C23 | CCCC12CC3CN1C32 | false | CCCC12CC3CC1C32 | C1C2CN3C1C23 | 123.199 | 36.24 | 1.243 | 1 | 0 |
57,523 | 2.61321 | 1.07886 | 0.98667 | 1.67 | 88.61 | -0.2591 | 0.0702 | 0.3293 | 1,397.9529 | 0.225726 | -389.484822 | -389.473931 | -389.472987 | -389.520205 | 41.638 | CC(C)(C)CC1(C)CO1 | CC(C)(C)CC1(C)CO1 | true | CC(C)(C)CC1(C)CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
39,819 | 2.89229 | 1.49387 | 1.47761 | 2.3675 | 77.44 | -0.2433 | 0.0697 | 0.313 | 1,019.4901 | 0.173829 | -403.107276 | -403.099905 | -403.098961 | -403.13883 | 30.031 | C1NC11C2CCCC1O2 | C1CC2OC(C1)C21CN1 | false | C1CC2CC(C1)C21CC1 | C1CC2OC(C1)C21CN1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
5,712 | 5.04304 | 2.07765 | 1.49923 | 1.3613 | 59.17 | -0.2348 | -0.0055 | 0.2293 | 770.8476 | 0.098295 | -398.606351 | -398.600467 | -398.599523 | -398.636603 | 21.612 | C1OCC2=C1OC=N2 | c1nc2c(o1)COC2 | false | C1CC2CCCC2C1 | c1nc2c(o1)COC2 | 111.1 | 24.996 | 0.7048 | 3 | 0 |
122,919 | 3.41725 | 0.66653 | 0.63976 | 4.5439 | 78.08 | -0.2611 | 0.0205 | 0.2816 | 1,832.6274 | 0.167632 | -440.272826 | -440.261965 | -440.261021 | -440.310801 | 36.701 | COCCOC(C)C#N | COCCOC(C)C#N | true | CCCCCC(C)CC | 129.159 | 32.903 | 0.56148 | 3 | 0 | |
53,769 | 3.42603 | 0.66263 | 0.57968 | 5.4863 | 75.37 | -0.2446 | -0.0418 | 0.2028 | 1,814.9764 | 0.111064 | -453.94247 | -453.932686 | -453.931741 | -453.979801 | 33.324 | [O-]C(=O)C#CCNC=[NH2+] | [NH2+]=CNCC#CC(=O)[O-] | false | CCCCCCC(C)C | 126.115 | 28.7751 | -3.8833 | 2 | 2 | |
44,449 | 3.11274 | 1.83339 | 1.62872 | 3.8152 | 66.96 | -0.2282 | 0.0109 | 0.239 | 861.0594 | 0.128609 | -437.911256 | -437.905168 | -437.904224 | -437.941597 | 25.261 | O=C1OC2C3CC1NC23 | O=C1OC2C3CC1NC32 | false | CC1CC2C3CC1CC23 | O=C1OC2C3CC1NC32 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
113,232 | 2.84823 | 1.10878 | 0.98103 | 2.9183 | 78.99 | -0.2487 | 0.0587 | 0.3074 | 1,310.4362 | 0.181513 | -424.189972 | -424.180426 | -424.179482 | -424.224504 | 36.362 | OCC1CC1(O)C1CC1 | OCC1CC1(O)C1CC1 | true | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
111,221 | 2.75898 | 1.00976 | 0.86038 | 2.6608 | 79.54 | -0.256 | 0.0707 | 0.3267 | 1,412.7655 | 0.182821 | -424.151575 | -424.142413 | -424.141469 | -424.186142 | 34.434 | OCC1C2CC1C2CO | OCC1C2CC1C2CO | true | CCC1C2CC1C2CC | C1C2CC1C2 | 128.171 | 32.7486 | -0.1469 | 2 | 2 |
7,118 | 7.33647 | 0.95256 | 0.85206 | 4.1256 | 65.8 | -0.2529 | 0.0008 | 0.2537 | 1,326.1363 | 0.129773 | -417.10128 | -417.092304 | -417.09136 | -417.13597 | 30.267 | CCOC(=O)NC=N | CCOC(=O)NC=N | true | CCCC(C)CCC | 116.12 | 28.9414 | 0.33957 | 3 | 2 | |
56,214 | 3.97139 | 0.87552 | 0.82967 | 6.4016 | 76.49 | -0.2464 | 0.0307 | 0.277 | 1,441.2044 | 0.17181 | -440.303699 | -440.294945 | -440.294 | -440.338 | 32.199 | [O-]C(=O)CC[NH+]1CCC1 | O=C([O-])CC[NH+]1CCC1 | false | CC(C)CCC1CCC1 | C1C[NH2+]C1 | 129.159 | 29.8047 | -2.585 | 2 | 1 |
8,235 | 5.33328 | 1.13044 | 1.08399 | 5.4039 | 65.29 | -0.2448 | 0.0205 | 0.2654 | 1,116.759 | 0.142888 | -401.010705 | -401.00298 | -401.002036 | -401.043605 | 27.88 | [O-]C(=O)C[NH+]1CCC1 | O=C([O-])C[NH+]1CCC1 | false | CC(C)CC1CCC1 | C1C[NH2+]C1 | 115.132 | 25.1877 | -2.9751 | 2 | 1 |
48,518 | 2.77653 | 1.67952 | 1.20255 | 3.141 | 70.75 | -0.2449 | -0.0416 | 0.2033 | 996.7183 | 0.112189 | -420.603951 | -420.596652 | -420.595708 | -420.635979 | 27.41 | O=CC12C3CC(C13)C2=O | O=CC12C(=O)C3CC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2CC3C1C23 | 122.123 | 28.591 | 0.0203 | 2 | 0 |
70,279 | 4.04834 | 1.10718 | 0.99196 | 3.3949 | 76.99 | -0.2444 | 0.022 | 0.2665 | 1,227.9822 | 0.160792 | -419.224988 | -419.216637 | -419.215693 | -419.258154 | 31.46 | CC12CN(CC1N2)C=O | CC12CN(C=O)CC1N2 | false | CCC1CC2CC2(C)C1 | C1NCC2NC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
128,782 | 4.57944 | 0.88733 | 0.84727 | 1.6613 | 71.05 | -0.2189 | 0.0196 | 0.2385 | 1,379.2724 | 0.136849 | -455.153802 | -455.145064 | -455.14412 | -455.187903 | 31.677 | COCC1=CC(O)=NN1 | COCc1cc(O)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 128.131 | 30.9655 | 0.2617 | 3 | 2 |
68,086 | 2.55461 | 1.68721 | 1.37539 | 1.3395 | 77.83 | -0.2413 | 0.0008 | 0.2422 | 1,022.8201 | 0.146356 | -401.933682 | -401.925096 | -401.924152 | -401.966445 | 32.731 | CC12NC(C)(C=C1)C2=O | CC12C=CC(C)(N1)C2=O | false | CC1C2(C)CCC1(C)C2 | O=C1C2C=CC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
126,521 | 3.15667 | 0.97396 | 0.79083 | 2.79 | 77.87 | -0.2105 | 0.0406 | 0.2511 | 1,467.642 | 0.15981 | -419.23365 | -419.22424 | -419.223296 | -419.269055 | 33.924 | CCCC1=C(O)NN=C1 | CCCc1cn[nH]c1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
127,178 | 4.33763 | 1.09909 | 0.8818 | 6.0474 | 70.47 | -0.2299 | -0.0152 | 0.2148 | 1,224.4372 | 0.114029 | -450.144358 | -450.13631 | -450.135365 | -450.177798 | 28.644 | CN(C=O)C1=CNN=N1 | CN(C=O)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 126.119 | 30.8497 | -0.6027 | 3 | 1 |
21,678 | 5.66415 | 1.63415 | 1.27028 | 6.1574 | 60.44 | -0.2415 | -0.079 | 0.1625 | 869.4695 | 0.084663 | -414.665735 | -414.659191 | -414.658246 | -414.696384 | 24.704 | NC1=NOC(=O)C=C1 | Nc1ccc(=O)on1 | false | CC1CCC(C)CC1 | O=c1cccno1 | 112.088 | 27.1854 | -0.383 | 4 | 1 |
12,755 | 3.2973 | 1.77 | 1.48645 | 0.7787 | 70.44 | -0.2465 | 0.0463 | 0.2927 | 894.9195 | 0.129206 | -346.535625 | -346.527984 | -346.52704 | -346.567211 | 29.637 | OC12CC1CC2C#C | C#CC1CC2CC12O | false | CCC1CC2CC12C | C1CC2CC12 | 108.14 | 29.9968 | 0.3905 | 1 | 1 |
79,404 | 2.4459 | 1.54816 | 1.43682 | 1.8102 | 79.53 | -0.2376 | 0.0706 | 0.3082 | 1,060.149 | 0.169439 | -403.065386 | -403.056619 | -403.055675 | -403.098029 | 34.225 | CC1C2N3CC2(O)C13C | CC1C2N3CC2(O)C13C | true | CC1C2C3CC2(C)C13C | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
29,974 | 7.11428 | 0.83977 | 0.75469 | 5.3113 | 76.82 | -0.2114 | 0.0177 | 0.2291 | 1,459.5627 | 0.125159 | -434.09759 | -434.088954 | -434.08801 | -434.132776 | 29.928 | CN1C=NC(OC=N)=C1 | Cn1cnc(OC=N)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 125.131 | 32.6197 | 0.40597 | 4 | 1 |
99,608 | 2.18436 | 1.4331 | 0.97979 | 2.5068 | 79.65 | -0.252 | 0.0209 | 0.2729 | 1,261.245 | 0.170473 | -399.305593 | -399.295637 | -399.294692 | -399.340482 | 36.173 | CNC(C#N)C1(C)CN1 | CNC(C#N)C1(C)CN1 | true | CCC(CC)C1(C)CC1 | C1CN1 | 125.175 | 34.8684 | -0.54012 | 3 | 2 |
97,886 | 7.11887 | 0.52995 | 0.49989 | 1.4163 | 82.25 | -0.2466 | 0.0157 | 0.2622 | 2,218.2478 | 0.156099 | -423.038318 | -423.027328 | -423.026384 | -423.077413 | 36.386 | CCC#CCC(=O)OC | CCC#CCC(=O)OC | true | CCCCCC(C)CC | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
121,286 | 2.87359 | 1.03171 | 0.80777 | 0.9981 | 89.77 | -0.2295 | 0.0301 | 0.2595 | 1,512.2522 | 0.204913 | -388.30832 | -388.298251 | -388.297307 | -388.344026 | 36.787 | CCOC1CCC=C1C | CCOC1CCC=C1C | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
64,123 | 2.7248 | 1.25315 | 1.17543 | 1.748 | 81.45 | -0.2376 | 0.0625 | 0.3002 | 1,225.9517 | 0.20314 | -425.449171 | -425.439005 | -425.438061 | -425.483444 | 39.318 | CC1(O)COC(C)(C)C1 | CC1(O)COC(C)(C)C1 | true | CC1(C)CCC(C)(C)C1 | C1CCOC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
115,619 | 2.36926 | 1.18422 | 0.96666 | 1.6528 | 86.18 | -0.2522 | 0.0775 | 0.3297 | 1,377.8993 | 0.204065 | -388.2759 | -388.265971 | -388.265027 | -388.310925 | 37.044 | CCC1CCC11OC1C | CCC1CCC12OC2C | false | CCC1CCC12CC2C | C1CC2(C1)CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
103,155 | 2.01829 | 1.52519 | 1.18471 | 3.3114 | 71.11 | -0.2579 | 0.0039 | 0.2618 | 1,159.3306 | 0.15679 | -460.196542 | -460.186721 | -460.185776 | -460.231066 | 35.573 | CCC1(O)C(C)OC1=O | CCC1(O)C(=O)OC1C | false | CCC1(C)C(C)CC1C | O=C1CCO1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
43,354 | 3.31052 | 1.60065 | 1.12837 | 2.1694 | 74.73 | -0.2475 | -0.0694 | 0.1781 | 1,016.0175 | 0.114259 | -420.64272 | -420.635941 | -420.634997 | -420.674031 | 26.143 | O=C1C=CC2OCC=C12 | O=C1C=CC2OCC=C12 | true | CC1CCC2CCCC12 | O=C1C=CC2OCC=C12 | 122.123 | 31.97 | 0.4505 | 2 | 0 |
36,788 | 7.92637 | 0.47638 | 0.46697 | 1.1598 | 90.14 | -0.2333 | 0.0573 | 0.2906 | 2,331.315 | 0.192277 | -367.149631 | -367.139284 | -367.13834 | -367.186231 | 37.203 | C#CCCCCN1CC1 | C#CCCCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 123.199 | 39.124 | 1.1055 | 1 | 0 |
3,164 | 4.00108 | 2.74406 | 1.96191 | 2.3565 | 57.47 | -0.227 | 0.0623 | 0.2893 | 683.9359 | 0.124141 | -345.60867 | -345.601807 | -345.600863 | -345.639452 | 25.45 | OC1COC11CC1 | OC1COC12CC2 | false | CC1CCC12CC2 | C1CC2(CC2)O1 | 100.117 | 23.9238 | -0.0899 | 2 | 1 |
62,169 | 2.26734 | 1.00196 | 0.79211 | 6.2256 | 72.19 | -0.2718 | 0.0083 | 0.2802 | 1,462.3123 | 0.144851 | -476.239704 | -476.229656 | -476.228712 | -476.276177 | 34.137 | CC(COC=O)OC=N | CC(COC=O)OC=N | true | CCCCC(C)CCC | 131.131 | 31.3467 | 0.17157 | 4 | 1 | |
5,735 | 3.88315 | 2.07387 | 1.38217 | 1.5633 | 73.47 | -0.1696 | 0.0535 | 0.2231 | 875.8369 | 0.133094 | -342.776524 | -342.769355 | -342.768411 | -342.80813 | 26.939 | NC1=C2CCN2C=C1 | Nc1ccn2c1CC2 | false | CC1CCC2CCC12 | c1cc2n(c1)CC2 | 108.144 | 32.5484 | 0.6264 | 2 | 1 |
66,849 | 2.58264 | 2.04639 | 1.80382 | 1.9022 | 76.87 | -0.233 | 0.0768 | 0.3098 | 889.5168 | 0.161421 | -385.85412 | -385.847447 | -385.846503 | -385.884654 | 28.391 | CC12C3C4CC1OC2C34 | CC12C3CC4C(C1O3)C42 | false | CC12C3CC4C(C1C3)C42 | C1C2OC3C2C2C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
87,816 | 2.57873 | 1.52412 | 1.1993 | 1.1213 | 83.29 | -0.2311 | 0.0774 | 0.3085 | 1,123.5591 | 0.181654 | -387.043475 | -387.034648 | -387.033704 | -387.07632 | 34.981 | CC12CC1CC21CC1O | CC12CC1CC21CC1O | true | CC1CC12CC1CC12C | C1C2CC3(CC3)C12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
53,764 | 4.00877 | 0.6065 | 0.54073 | 5.7306 | 74.23 | -0.2715 | -0.0651 | 0.2064 | 1,939.5163 | 0.10849 | -457.764125 | -457.754048 | -457.753104 | -457.802292 | 32.542 | CC(=O)C#CCOC=O | CC(=O)C#CCOC=O | true | CCCCCCC(C)C | 126.111 | 30.473 | -0.2482 | 3 | 0 | |
64,468 | 2.47611 | 1.40507 | 1.15089 | 0.9551 | 87.77 | -0.2334 | 0.0217 | 0.2551 | 1,210.2504 | 0.206447 | -388.299393 | -388.290236 | -388.289291 | -388.332644 | 36.18 | CC1(C)COCCC=C1 | CC1(C)C=CCCOC1 | false | CC1(C)CCCCCC1 | C1=CCCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
59,698 | 2.26091 | 1.23884 | 0.97517 | 4.1768 | 84.03 | -0.2394 | 0.0237 | 0.263 | 1,326.4569 | 0.193567 | -404.369144 | -404.359242 | -404.358298 | -404.404365 | 36.027 | CC(C)C1CCN1C=O | CC(C)C1CCN1C=O | true | CCC1CCC1C(C)C | C1CNC1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
12,460 | 3.7189 | 1.96982 | 1.35144 | 1.8258 | 64.01 | -0.2422 | -0.0009 | 0.2413 | 868.1287 | 0.122761 | -396.030941 | -396.024023 | -396.023079 | -396.062351 | 25.757 | O=C1NCCN=CN1 | O=C1NC=NCCN1 | false | CC1CCCCCC1 | O=C1NC=NCCN1 | 113.12 | 29.8934 | -0.6725 | 2 | 2 |
33,066 | 4.62806 | 0.82329 | 0.7321 | 3.7722 | 63.85 | -0.243 | 0.0068 | 0.2498 | 1,465.7246 | 0.112082 | -494.943631 | -494.93532 | -494.934376 | -494.977635 | 29.479 | OCCC1=COC(=O)O1 | O=c1occ(CCO)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 130.099 | 28.0338 | -0.2324 | 4 | 1 |
126,411 | 4.7544 | 1.04987 | 0.86911 | 1.1208 | 81.66 | -0.2196 | -0.0711 | 0.1485 | 1,315.4905 | 0.137578 | -414.201745 | -414.193499 | -414.192555 | -414.23503 | 30.694 | CCC1=NNC(=N)C=N1 | CCc1ncc(=N)[nH]n1 | false | CCC1CCC(C)CC1 | N=c1cncn[nH]1 | 124.147 | 31.6154 | -0.15343 | 3 | 2 |
128,006 | 3.9166 | 1.20672 | 0.94007 | 1.7656 | 76.25 | -0.2551 | -0.1072 | 0.1478 | 1,217.9757 | 0.109521 | -450.078222 | -450.069378 | -450.068434 | -450.112569 | 30.791 | CN=C1ON=NC(C)=N1 | CN=c1nc(C)nno1 | false | CCC1CCCC(C)C1 | N=c1ncnno1 | 126.119 | 28.317 | -0.69648 | 5 | 0 |
94,692 | 2.94728 | 1.46017 | 1.32394 | 2.6349 | 77.11 | -0.2392 | 0.076 | 0.3151 | 1,073.0463 | 0.184095 | -424.231026 | -424.222989 | -424.222045 | -424.262977 | 32.988 | CC12CC(O1)C(O)CC2 | CC12CCC(O)C(C1)O2 | false | CC1CCC2(C)CC1C2 | C1CC2CC(C1)O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
44,283 | 3.55069 | 1.86552 | 1.4683 | 4.4137 | 67.92 | -0.2336 | 0.0173 | 0.2509 | 861.3899 | 0.115399 | -416.765488 | -416.759318 | -416.758374 | -416.795973 | 25.421 | O=C1NC2C3C2N2C3C12 | O=C1NC2C3C2N2C1C32 | false | CC1CC2C3C2C2C1C32 | O=C1NC2C3C2N2C1C32 | 122.127 | 28.6237 | -1.4504 | 2 | 1 |
123,040 | 4.64961 | 0.56738 | 0.53666 | 2.5275 | 76.24 | -0.2387 | 0.0718 | 0.3104 | 2,051.6482 | 0.180104 | -461.320281 | -461.309813 | -461.308869 | -461.357088 | 37.198 | OCCCOC1CC1O | OCCCOC1CC1O | true | CCCCCC1CC1C | C1CC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
110,957 | 2.24172 | 1.39749 | 1.28089 | 2.0652 | 81.2 | -0.2406 | 0.0082 | 0.2488 | 1,158.3548 | 0.16913 | -403.104323 | -403.095078 | -403.094134 | -403.13832 | 34.421 | CCN1C2CC1(C)C2=O | CCN1C2CC1(C)C2=O | true | CCC1C2CC1(C)C2C | O=C1C2CC1N2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
18,676 | 3.09886 | 2.26476 | 1.50808 | 2.9248 | 68.52 | -0.2323 | -0.0186 | 0.2137 | 849.7006 | 0.144162 | -363.862701 | -363.855896 | -363.854951 | -363.893699 | 26.524 | O=C1CCCN2CC12 | O=C1CCCN2CC12 | true | CC1CCCC2CC12 | O=C1CCCN2CC12 | 111.144 | 29.602 | 0.0335 | 2 | 0 |
55,708 | 3.1048 | 1.0691 | 0.87309 | 3.6895 | 78.9 | -0.2386 | -0.0309 | 0.2077 | 1,341.3906 | 0.144562 | -401.905418 | -401.895728 | -401.894784 | -401.940874 | 35.138 | CC(=O)CC1(CN1)C#C | C#CC1(CC(C)=O)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
86,433 | 1.87341 | 1.64312 | 0.9316 | 1.813 | 85.01 | -0.2375 | 0.0326 | 0.2701 | 1,333.6288 | 0.193614 | -404.392875 | -404.383224 | -404.38228 | -404.427062 | 36.327 | CC1CC(C)N=C(C)O1 | CC1=NC(C)CC(C)O1 | false | CC1CC(C)CC(C)C1 | C1=NCCCO1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
31,787 | 3.29588 | 1.25603 | 0.92407 | 0.4057 | 80.44 | -0.1679 | 0.0648 | 0.2327 | 1,268.2076 | 0.159357 | -419.224688 | -419.214926 | -419.213982 | -419.259511 | 34.993 | COC1=CC=C(N)N1C | COc1ccc(N)n1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.3774 | 0.6159 | 3 | 1 |
76,354 | 1.97722 | 1.39802 | 1.20799 | 5.2513 | 78.73 | -0.2949 | -0.0098 | 0.285 | 1,155.6215 | 0.134661 | -380.892325 | -380.882793 | -380.881849 | -380.926518 | 33.967 | CC1C(C)C1(C#N)C#N | CC1C(C)C1(C#N)C#N | true | CCC1(CC)C(C)C1C | C1CC1 | 120.155 | 31.987 | 1.30576 | 2 | 0 |
82,166 | 2.82643 | 1.64731 | 1.29906 | 3.4449 | 74.02 | -0.2214 | 0.0639 | 0.2852 | 1,026.9691 | 0.160838 | -419.156028 | -419.148172 | -419.147228 | -419.187883 | 31.734 | CC12NC1C(O)C1NC21 | CC12NC1C(O)C1NC12 | false | CC1C2CC2C2(C)CC12 | C1C2NC2C2NC12 | 126.159 | 32.0472 | -1.5682 | 3 | 3 |
64,619 | 2.94136 | 1.46681 | 1.38189 | 4.8354 | 72.75 | -0.2684 | -0.027 | 0.2414 | 994.5398 | 0.12517 | -396.920433 | -396.912706 | -396.911762 | -396.952466 | 29.381 | CC1(N=CN2CC12)C#N | CC1(C#N)N=CN2CC21 | false | CCC1(C)CCC2CC21 | C1=NCC2CN12 | 121.143 | 33.004 | -0.00522 | 3 | 0 |
98,275 | 2.58709 | 1.01729 | 0.96044 | 1.4214 | 79.84 | -0.2086 | 0.0143 | 0.2229 | 1,419.5146 | 0.191292 | -441.501682 | -441.490499 | -441.489555 | -441.538429 | 39.111 | COC(=O)C(C)N(C)C | COC(=O)C(C)N(C)C | true | CCC(C)C(C)C(C)C | 131.175 | 35.165 | 0.1095 | 3 | 0 | |
35,909 | 3.11568 | 1.34324 | 1.04685 | 5.2023 | 75.33 | -0.2801 | 0.0331 | 0.3132 | 1,141.272 | 0.149979 | -401.963991 | -401.956275 | -401.955331 | -401.996377 | 29.648 | N#CC1CCCC2OC12 | N#CC1CCCC2OC12 | true | CCC1CCCC2CC12 | C1CCC2OC2C1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
35,094 | 3.08387 | 1.49366 | 1.17195 | 3.7029 | 72.72 | -0.2593 | -0.0168 | 0.2425 | 1,030.0333 | 0.126389 | -400.74821 | -400.741002 | -400.740058 | -400.780241 | 27.335 | N#CC1C=CC2OCC12 | N#CC1C=CC2OCC12 | true | CCC1CCC2CCC12 | C1=CC2OCC2C1 | 121.139 | 31.473 | 0.71098 | 2 | 0 |
10,473 | 3.2974 | 1.27364 | 0.99622 | 0.9147 | 81.26 | -0.227 | 0.0351 | 0.2621 | 1,200.9999 | 0.127562 | -309.397361 | -309.388319 | -309.387375 | -309.432264 | 32.09 | CC#CC1(CC1)C#C | C#CC1(C#CC)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 104.152 | 33.95 | 1.4231 | 0 | 0 |
40,884 | 3.27473 | 1.45794 | 1.30833 | 1.7071 | 81.09 | -0.239 | 0.083 | 0.322 | 1,068.3855 | 0.184839 | -387.060416 | -387.052976 | -387.052032 | -387.092236 | 30.43 | C1CC2(C1)C1CCC2O1 | C1CC2(C1)C1CCC2O1 | true | C1CC2(C1)C1CCC2C1 | C1CC2(C1)C1CCC2O1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
112,893 | 3.10163 | 1.10787 | 0.86043 | 2.4982 | 72.51 | -0.2264 | -0.0264 | 0.2001 | 1,338.5199 | 0.157638 | -460.175839 | -460.166523 | -460.165579 | -460.210372 | 34.052 | COC1CC(O)CC1=O | COC1CC(O)CC1=O | true | CCC1CC(C)CC1C | O=C1CCCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
26,400 | 4.23557 | 0.93404 | 0.91224 | 1.3018 | 74.01 | -0.236 | 0.0074 | 0.2434 | 1,351.66 | 0.147408 | -439.121689 | -439.112798 | -439.111854 | -439.156434 | 32.149 | CC(O)CC1=NC=CO1 | CC(O)Cc1ncco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 127.143 | 31.8878 | 0.5979 | 3 | 1 |
38,604 | 3.5666 | 1.71975 | 1.44822 | 2.3351 | 73.95 | -0.2211 | 0.0743 | 0.2954 | 922.4041 | 0.150545 | -401.856307 | -401.850063 | -401.849118 | -401.886616 | 26.608 | C1C2CC3C4OC3C4N12 | C1C2C3OC2C3N2CC12 | false | C1C2CC2C2C3CC2C13 | C1C2C3OC2C3N2CC12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
127,287 | 5.42009 | 1.33854 | 1.08077 | 2.2904 | 70.72 | -0.2314 | -0.0174 | 0.214 | 1,044.3843 | 0.104021 | -432.88293 | -432.876022 | -432.875078 | -432.916211 | 25.219 | CN1C=C2N=COC2=N1 | Cn1cc2ncoc2n1 | false | CC1CC2CCCC2C1 | c1nc2c[nH]nc2o1 | 123.115 | 30.775 | 0.5613 | 4 | 0 |
47,059 | 3.54443 | 1.42398 | 1.12546 | 3.9064 | 68.6 | -0.2507 | 0.0082 | 0.259 | 1,064.482 | 0.137368 | -458.981965 | -458.974659 | -458.973715 | -459.01404 | 28.116 | O=C1COC2CCC2O1 | O=C1COC2CCC2O1 | true | CC1CCC2CCC2C1 | O=C1COC2CCC2O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
91,847 | 3.52782 | 1.18566 | 1.1021 | 5.2546 | 76.55 | -0.2743 | 0.0345 | 0.3088 | 1,139.5208 | 0.149401 | -401.967839 | -401.959898 | -401.958954 | -402.000056 | 31.145 | OC1CC2CC2(C1)C#N | N#CC12CC(O)CC1C2 | false | CCC12CC(C)CC1C2 | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
18,232 | 4.33163 | 1.69347 | 1.38954 | 4.0751 | 61.33 | -0.2402 | -0.0237 | 0.2165 | 875.067 | 0.119327 | -399.775675 | -399.768736 | -399.767791 | -399.807451 | 25.328 | O=CC1OCC2NC12 | O=CC1OCC2NC21 | false | CCC1CCC2CC12 | C1OCC2NC12 | 113.116 | 26.5157 | -1.0755 | 3 | 1 |
66,820 | 2.77728 | 2.20904 | 1.82036 | 3.8618 | 75.76 | -0.2084 | -0.0454 | 0.163 | 833.4853 | 0.13675 | -380.742568 | -380.736048 | -380.735104 | -380.772887 | 27.709 | CC12C3C4N=C1NC2C34 | CC12C3=NC4C(C1N3)C42 | false | CC12C3CC4C(C1C3)C42 | N1=C2NC3C2C2C1C32 | 120.155 | 33.2337 | 0.0048 | 2 | 1 |
106,708 | 2.42081 | 1.47307 | 1.16498 | 1.4058 | 85.89 | -0.245 | 0.0937 | 0.3386 | 1,192.5928 | 0.194196 | -367.169467 | -367.160413 | -367.159469 | -367.20304 | 35.143 | CCC12NC1(C)C1CC21 | CCC12NC1(C)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1NC21 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
65,747 | 3.07586 | 1.04385 | 0.98923 | 2.1914 | 70.08 | -0.2512 | -0.0445 | 0.2067 | 1,245.6201 | 0.131819 | -458.969476 | -458.959976 | -458.959032 | -459.005044 | 32.912 | CC1(CC=O)OCC1=O | CC1(CC=O)OCC1=O | true | CCCC1(C)CCC1C | O=C1COC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
19,157 | 2.86518 | 1.91204 | 1.39334 | 1.6987 | 71.17 | -0.2432 | 0.0768 | 0.3199 | 957.8369 | 0.164954 | -365.005503 | -364.997155 | -364.996211 | -365.038186 | 31.199 | COC1(CC1)C1NC1 | COC1(C2CN2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1C1CN1 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
68,384 | 2.52421 | 1.9062 | 1.41379 | 1.7258 | 80.79 | -0.2593 | 0.0879 | 0.3472 | 1,004.6716 | 0.184613 | -387.079173 | -387.071739 | -387.070794 | -387.110367 | 31.298 | CC12CC(C1)CC1OC21 | CC12CC(CC3OC31)C2 | false | CC12CC(CC3CC31)C2 | C1C2CC1C1OC1C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
126,472 | 6.36639 | 0.86898 | 0.77558 | 2.3049 | 74.08 | -0.238 | -0.0008 | 0.2373 | 1,482.2745 | 0.13417 | -455.140288 | -455.130945 | -455.13 | -455.17719 | 31.85 | CCC1=NOC(O1)=NC | CCc1noc(=NC)o1 | false | CCC1CCC(CC)C1 | N=c1ocno1 | 128.131 | 29.634 | 0.3605 | 4 | 0 |
97,961 | 5.31335 | 0.52254 | 0.49731 | 2.737 | 79.17 | -0.2517 | 0.035 | 0.2867 | 2,208.9286 | 0.145643 | -439.105787 | -439.095184 | -439.09424 | -439.144115 | 36.024 | CCC#CCOC(N)=O | CCC#CCOC(N)=O | true | CCCCCCC(C)C | 127.143 | 33.6024 | 0.4951 | 2 | 1 | |
31,945 | 6.43082 | 0.84717 | 0.75729 | 4.2351 | 70.7 | -0.2594 | -0.078 | 0.1814 | 1,396.5374 | 0.100471 | -473.850798 | -473.842686 | -473.841741 | -473.884311 | 28.255 | OCC1=CN=C(O1)C=O | O=Cc1ncc(CO)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.099 | 27.8133 | -0.0206 | 4 | 1 |
40,694 | 3.58825 | 0.96156 | 0.8724 | 2.5432 | 79.66 | -0.2452 | 0.0716 | 0.3167 | 1,389.6292 | 0.171265 | -403.078879 | -403.07025 | -403.069306 | -403.113068 | 32.369 | C1CC1C1NC1C1CO1 | C1CC1C1NC1C1CO1 | true | C1CC1C1CC1C1CC1 | C1CC1C1NC1C1CO1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
82,118 | 3.17514 | 1.18417 | 0.99832 | 5.1586 | 79.09 | -0.2431 | 0.0425 | 0.2857 | 1,212.9126 | 0.160018 | -382.044321 | -382.035741 | -382.034797 | -382.077744 | 32.37 | CC1C2NC2C1CC#N | CC1C(CC#N)C2NC12 | false | CCCC1C(C)C2CC12 | C1CC2NC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
95,176 | 2.4261 | 1.64327 | 1.13583 | 3.0985 | 78.8 | -0.2325 | -0.0175 | 0.215 | 1,123.8701 | 0.172746 | -403.164067 | -403.155843 | -403.154898 | -403.196963 | 32.107 | CC1CCC2NC2C1=O | CC1CCC2NC2C1=O | true | CC1CCC2CC2C1C | O=C1CCCC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
106,119 | 3.14703 | 1.37493 | 1.18606 | 0.4928 | 79.45 | -0.2056 | 0.0901 | 0.2957 | 1,133.8682 | 0.170406 | -403.058413 | -403.049935 | -403.048991 | -403.091367 | 32.549 | COC12C3CC1N(C)C23 | COC12C3CC1N(C)C32 | false | CCC12C3CC1C2C3C | C1C2NC3C1C23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
87,473 | 3.82989 | 1.21913 | 1.11121 | 3.0516 | 70.71 | -0.2555 | -0.0085 | 0.247 | 1,113.8325 | 0.12321 | -437.800166 | -437.792381 | -437.791437 | -437.83251 | 29.498 | CC1OC11C2NC1C2=O | CC1OC12C1NC2C1=O | false | CC1C2CC1C21CC1C | O=C1C2NC1C21CO1 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
42,537 | 4.25657 | 1.27753 | 1.16681 | 3.3714 | 73.14 | -0.2805 | -0.0177 | 0.2629 | 1,026.4123 | 0.102115 | -395.673626 | -395.666762 | -395.665817 | -395.704975 | 26.527 | N=C1C2CC3(C#N)C2N13 | N#CC12CC3C(=N)N1C32 | false | CCC12CC3C(C)C1C32 | N=C1C2CC3C2N13 | 119.127 | 29.8047 | -0.05625 | 2 | 1 |
8,163 | 2.83336 | 2.68372 | 1.76626 | 2.8154 | 69.05 | -0.2545 | 0.0329 | 0.2875 | 794.5103 | 0.143791 | -363.864396 | -363.857629 | -363.856685 | -363.894944 | 27.072 | CC12CC(C1)OC2=N | CC12CC(C1)OC2=N | true | CC1CC2CC1(C)C2 | N=C1OC2CC1C2 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
63,535 | 2.95926 | 1.32805 | 1.18723 | 1.9688 | 83.27 | -0.2246 | 0.0762 | 0.3008 | 1,158.276 | 0.182104 | -383.203059 | -383.19418 | -383.193236 | -383.236149 | 34.727 | CC1(C)NC11CC2NC12 | CC1(C)NC12CC1NC12 | false | CC1(C)CC12CC1CC12 | C1NC12CC1NC12 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
95,802 | 2.34277 | 1.46955 | 1.08455 | 1.7074 | 81.63 | -0.246 | 0.0764 | 0.3224 | 1,228.3661 | 0.206335 | -425.448006 | -425.438663 | -425.437719 | -425.481315 | 36.71 | CC1CCOC(C)C1O | CC1CCOC(C)C1O | true | CC1CCCC(C)C1C | C1CCOCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
123,215 | 10.24129 | 0.40357 | 0.39302 | 3.9825 | 78.28 | -0.2717 | 0.0108 | 0.2824 | 2,620.3564 | 0.168548 | -440.277481 | -440.26656 | -440.265615 | -440.315358 | 36.444 | OCCCCOCC#N | N#CCOCCCCO | false | CCCCCCCCC | 129.159 | 32.7518 | 0.29908 | 3 | 1 | |
12,138 | 4.87865 | 1.53385 | 1.40839 | 2.5863 | 72.49 | -0.2361 | 0.0769 | 0.313 | 944.9741 | 0.154634 | -343.917657 | -343.910269 | -343.909325 | -343.948951 | 28.954 | CC12CC3(CN3)C1N2 | CC12CC3(CN3)C1N2 | true | CC12CC1C1(CC1)C2 | C1NC12CC1NC12 | 110.16 | 30.6794 | -0.5374 | 2 | 2 |
53,312 | 4.95384 | 0.78322 | 0.74825 | 0.1912 | 92.94 | -0.2363 | 0.058 | 0.2943 | 1,629.1905 | 0.18115 | -349.911683 | -349.901859 | -349.900915 | -349.94775 | 35.804 | CC#CC1CC2(C)CC12 | CC#CC1CC2(C)CC12 | true | CCCC1CC2(C)CC12 | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
85,204 | 2.58289 | 1.0875 | 0.85061 | 4.1075 | 76.8 | -0.2464 | -0.0305 | 0.2159 | 1,373.0566 | 0.15649 | -423.046805 | -423.037275 | -423.03633 | -423.082304 | 33.924 | CC1CC(=O)C1CC=O | CC1CC(=O)C1CC=O | true | CCCC1C(C)CC1C | O=C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
11,893 | 4.83689 | 1.48068 | 1.26701 | 1.645 | 77.09 | -0.2051 | 0.0227 | 0.2278 | 1,011.5959 | 0.153129 | -347.800196 | -347.792429 | -347.791485 | -347.832245 | 29.504 | CC1=CC2(CC2)OC1 | CC1=CC2(CC2)OC1 | true | CC1CCC2(CC2)C1 | C1=CC2(CC2)OC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
24,503 | 4.14751 | 1.75194 | 1.23167 | 5.5774 | 71.44 | -0.2493 | -0.0494 | 0.1999 | 906.1928 | 0.094975 | -411.87038 | -411.864655 | -411.863711 | -411.900382 | 22.734 | N1C=NC2=C1C=NC=N2 | c1ncc2[nH]cnc2n1 | false | C1CCC2CCCC2C1 | c1ncc2[nH]cnc2n1 | 120.115 | 31.6837 | 0.3529 | 3 | 1 |
97,208 | 2.33347 | 1.60305 | 1.0583 | 2.5519 | 82.7 | -0.2362 | 0.0317 | 0.2678 | 1,190.5094 | 0.171589 | -403.158895 | -403.15003 | -403.149086 | -403.193112 | 32.706 | CN=C1OCCC11CC1 | CN=C1OCCC12CC2 | false | CCC1CCCC12CC2 | N=C1OCCC12CC2 | 125.171 | 35.595 | 1.2152 | 2 | 0 |
33,231 | 5.39996 | 0.66024 | 0.62957 | 1.1987 | 81.26 | -0.2382 | 0.0073 | 0.2455 | 1,817.3625 | 0.17169 | -403.192067 | -403.182992 | -403.182048 | -403.227173 | 32.631 | CCCCC1=COC=N1 | CCCCc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 125.171 | 35.115 | 2.0172 | 2 | 0 |
4,844 | 4.65771 | 1.47721 | 1.15984 | 2.6091 | 69.5 | -0.1905 | 0.0259 | 0.2164 | 1,032.2745 | 0.131022 | -379.95504 | -379.946935 | -379.945991 | -379.988002 | 28.607 | CNC1=CN=C(C)O1 | CNc1cnc(C)o1 | false | CCC1CCC(C)C1 | c1cocn1 | 112.132 | 30.7867 | 1.02472 | 3 | 1 |
70,157 | 2.70254 | 1.55874 | 1.1974 | 0.3708 | 77.99 | -0.2289 | 0.0163 | 0.2452 | 1,076.8318 | 0.16012 | -423.006444 | -422.998429 | -422.997485 | -423.038648 | 31.921 | OC12CC1C=CCOC2 | OC12COCC=CC1C2 | false | CC12CCCCCC1C2 | C1=CC2CC2COC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
122,179 | 3.11662 | 0.75357 | 0.68092 | 1.7452 | 83.68 | -0.2536 | 0.0723 | 0.326 | 1,772.0511 | 0.20263 | -425.401374 | -425.390328 | -425.389384 | -425.438087 | 39.65 | COCCC1(O)CC1C | COCCC1(O)CC1C | true | CCCCC1(C)CC1C | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
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