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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
31,808 | 4.6624 | 1.00057 | 0.87755 | 1.6137 | 84.99 | -0.2162 | -0.0339 | 0.1823 | 1,348.8734 | 0.149586 | -398.195159 | -398.186701 | -398.185757 | -398.22865 | 31.913 | CCC1=CN=C(N)C=N1 | CCc1cnc(N)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 123.159 | 35.8224 | 0.6212 | 3 | 1 |
52,421 | 6.25475 | 0.59369 | 0.5674 | 3.9167 | 78.57 | -0.2482 | 0.0349 | 0.2831 | 1,936.87 | 0.170007 | -440.285342 | -440.275557 | -440.274613 | -440.322079 | 34.399 | O=CNCCOC1CC1 | O=CNCCOC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
73,638 | 2.33528 | 1.67465 | 1.44055 | 4.135 | 74.03 | -0.2638 | 0.0153 | 0.2791 | 1,022.073 | 0.160694 | -423.083718 | -423.075776 | -423.074832 | -423.115946 | 30.829 | CC12CCCC1OC2=O | CC12CCCC1OC2=O | true | CC1CC2CCCC12C | O=C1OC2CCCC12 | 126.155 | 31.838 | 1.102 | 2 | 0 |
127,507 | 2.5202 | 1.43858 | 0.92115 | 4.8153 | 69.43 | -0.2495 | -0.0541 | 0.1954 | 1,185.1297 | 0.101107 | -470.018801 | -470.010555 | -470.009611 | -470.052298 | 28.763 | CN1N=C(O)C(C=O)=N1 | Cn1nc(O)c(C=O)n1 | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 127.103 | 28.0553 | -0.6668 | 5 | 1 |
1,604 | 4.39295 | 2.05821 | 1.5127 | 3.1403 | 57.48 | -0.2721 | -0.073 | 0.1991 | 781.4962 | 0.09863 | -344.433172 | -344.425428 | -344.424484 | -344.465061 | 27.32 | CC(O)C(=O)C#C | C#CC(=O)C(C)O | false | CCC(C)C(C)C | 98.101 | 25.5208 | -0.4305 | 2 | 1 | |
116,548 | 1.90765 | 1.26481 | 0.79309 | 2.5446 | 82.57 | -0.2517 | -0.0548 | 0.1969 | 1,425.1476 | 0.134998 | -414.197095 | -414.187127 | -414.186183 | -414.233295 | 34.143 | CCN=C(NC=N)C#N | CCN=C(C#N)NC=N | false | CCCC(CC)CCC | 124.147 | 35.5084 | 0.12505 | 3 | 2 | |
19,043 | 4.46039 | 2.2825 | 1.93719 | 3.7965 | 56.74 | -0.2659 | -0.0123 | 0.2536 | 685.9552 | 0.097854 | -398.58262 | -398.577256 | -398.576312 | -398.612019 | 21.349 | O=C1OC2CN3C2C13 | O=C1OC2CN3C1C23 | false | CC1CC2CC3C1C23 | O=C1OC2CN3C1C23 | 111.1 | 24.162 | -1.0218 | 3 | 0 |
42,452 | 4.21818 | 0.86238 | 0.82925 | 2.5352 | 67.55 | -0.272 | -0.0216 | 0.2504 | 1,381.9395 | 0.112503 | -453.95298 | -453.944336 | -453.943392 | -453.988143 | 29.69 | O=C(OCC#N)C1CN1 | N#CCOC(=O)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 126.115 | 28.3627 | -0.97502 | 4 | 1 |
80,548 | 2.76282 | 1.36078 | 1.21907 | 2.59 | 77.71 | -0.2355 | 0.0635 | 0.299 | 1,135.4629 | 0.184126 | -424.211446 | -424.203226 | -424.202282 | -424.243482 | 33.708 | CC1CC2C(O)C1C2O | CC1CC2C(O)C1C2O | true | CC1CC2C(C)C1C2C | C1CC2CC1C2 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
124,990 | 2.97011 | 1.00554 | 0.80056 | 2.4125 | 78.19 | -0.2247 | 0.0265 | 0.2513 | 1,428.6537 | 0.159967 | -419.230566 | -419.221 | -419.220056 | -419.266223 | 33.725 | CC1=C(CCO)NN=C1 | Cc1cn[nH]c1CCO | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 34.1145 | 0.25292 | 2 | 2 |
22,272 | 2.98061 | 1.01126 | 0.97198 | 1.2976 | 83.09 | -0.2262 | 0.0146 | 0.2408 | 1,360.3767 | 0.178738 | -420.340336 | -420.329514 | -420.328569 | -420.376919 | 38.837 | CN1CC1(C)C(C)=NO | CC(=NO)C1(C)CN1C | false | CCC(C)C1(C)CC1C | C1CN1 | 128.175 | 35.9305 | 0.5406 | 3 | 1 |
51,708 | 2.98526 | 1.19255 | 0.95615 | 5.2641 | 68.78 | -0.2465 | -0.0374 | 0.2092 | 1,213.5334 | 0.137168 | -455.205751 | -455.197459 | -455.196515 | -455.239264 | 30.427 | O=CCC1CNC(=O)N1 | O=CCC1CNC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1NCCN1 | 128.131 | 31.0034 | -0.7432 | 2 | 2 |
95,748 | 2.43042 | 1.29928 | 1.07611 | 1.6466 | 81.7 | -0.2466 | 0.077 | 0.3236 | 1,254.4302 | 0.205282 | -425.445173 | -425.435626 | -425.434682 | -425.478577 | 37.714 | CC1(C)CC(O)CCO1 | CC1(C)CC(O)CCO1 | true | CC1CCCC(C)(C)C1 | C1CCOCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
40,608 | 3.86843 | 1.21078 | 1.15018 | 2.4579 | 80.33 | -0.2166 | 0.0666 | 0.2832 | 1,139.0206 | 0.160033 | -381.93182 | -381.924358 | -381.923413 | -381.964034 | 29.755 | C1CN1C1C2C3CN3C12 | C1CN1C1C2C3CN3C21 | false | C1CC1C1C2C3CC3C12 | C1CN1C1C2C3CN3C21 | 122.171 | 33.133 | -0.6332 | 2 | 0 |
13,006 | 2.62503 | 2.46288 | 1.6641 | 1.6235 | 72.02 | -0.231 | 0.0084 | 0.2394 | 849.0103 | 0.154178 | -347.800457 | -347.792907 | -347.791963 | -347.831686 | 29.782 | CC12CC1C=CC2O | CC12CC1C=CC2O | true | CC1CCC2CC12C | C1=CC2CC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
128,669 | 6.80088 | 0.91839 | 0.81749 | 0.804 | 64.39 | -0.2305 | 0.0303 | 0.2608 | 1,365.7678 | 0.112162 | -491.079315 | -491.070723 | -491.069779 | -491.113126 | 29.385 | COC1=NN=C(OC)O1 | COc1nnc(OC)o1 | false | CCC1CCC(CC)C1 | c1nnco1 | 130.103 | 27.402 | 0.0868 | 5 | 0 |
55,800 | 4.20738 | 1.03474 | 0.95023 | 1.7958 | 76.74 | -0.2664 | 0.0164 | 0.2828 | 1,297.9066 | 0.158921 | -423.015064 | -423.006583 | -423.005638 | -423.049653 | 31.156 | CC(=O)OC1C2CC1C2 | CC(=O)OC1C2CC1C2 | true | CC(C)CC1C2CC1C2 | C1C2CC1C2 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
70,036 | 3.4627 | 1.51709 | 1.30728 | 0.5214 | 66.75 | -0.2489 | 0.0737 | 0.3226 | 981.9169 | 0.136738 | -458.919304 | -458.912028 | -458.911084 | -458.950851 | 28.726 | OC12CC1C1OCOC21 | OC12CC1C1OCOC12 | false | CC12CC1C1CCCC12 | C1OC2C3CC3C2O1 | 128.127 | 27.6698 | -0.5075 | 3 | 1 |
7,954 | 2.7313 | 1.90471 | 1.41924 | 2.5073 | 70.94 | -0.2107 | -0.017 | 0.1936 | 959.5851 | 0.164857 | -365.081091 | -365.072763 | -365.071818 | -365.114022 | 31.09 | CC1CC(=O)CN1C | CC1CC(=O)CN1C | true | CC1CC(C)C(C)C1 | O=C1CCNC1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
19,151 | 3.16094 | 1.57118 | 1.26326 | 2.9037 | 74.68 | -0.2361 | 0.0683 | 0.3044 | 1,047.5082 | 0.178078 | -345.127113 | -345.118794 | -345.11785 | -345.159844 | 31.681 | CCC1(CN1)C1CN1 | CCC1(C2CN2)CN1 | false | CCC1(C2CC2)CC1 | C1NC1C1CN1 | 112.176 | 32.8154 | -0.2898 | 2 | 2 |
55,257 | 3.42861 | 1.21421 | 0.98052 | 4.9621 | 62.53 | -0.239 | 0.0175 | 0.2566 | 1,151.0972 | 0.114246 | -491.145162 | -491.137116 | -491.136171 | -491.178652 | 29.339 | [O-]C(=O)C1COC(=[NH2+])N1 | [NH2+]=C1NC(C(=O)[O-])CO1 | false | CC1CCC(C(C)C)C1 | [NH2+]=C1NCCO1 | 130.103 | 24.8151 | -4.1602 | 3 | 2 |
10,582 | 2.7575 | 1.88161 | 1.33712 | 0.917 | 71.16 | -0.2403 | 0.0184 | 0.2587 | 924.0213 | 0.103276 | -345.311715 | -345.303279 | -345.302335 | -345.344117 | 31.428 | OC1CC1(C#C)C#C | C#CC1(C#C)CC1O | false | CCC1(CC)CC1C | C1CC1 | 106.124 | 30.7228 | 0.0038 | 1 | 1 |
127,530 | 3.75839 | 1.17314 | 0.89917 | 1.8868 | 73.57 | -0.2312 | -0.085 | 0.1463 | 1,210.8443 | 0.100077 | -470.017579 | -470.009151 | -470.008207 | -470.052439 | 28.825 | CN1N=C(OC1=N)C=O | Cn1nc(C=O)oc1=N | false | CCC1CC(C)C(C)C1 | N=c1[nH]nco1 | 127.103 | 26.7162 | -0.69493 | 5 | 1 |
72,781 | 2.36521 | 1.77862 | 1.389 | 2.546 | 78.54 | -0.2308 | -0.0209 | 0.2099 | 1,005.0913 | 0.147739 | -401.92984 | -401.921708 | -401.920764 | -401.962428 | 31.208 | CC12NCC1=CCC2=O | CC12NCC1=CCC2=O | true | CC1CCC2CCC12C | O=C1CC=C2CNC12 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
80,237 | 2.35536 | 1.85991 | 1.35982 | 2.6245 | 58.65 | -0.2685 | -0.0593 | 0.2092 | 919.4303 | 0.08909 | -493.711384 | -493.704433 | -493.703489 | -493.742833 | 26.597 | OC1C2OC(=O)C1C2=O | O=C1OC2C(=O)C1C2O | false | CC1CC2C(C)C1C2C | O=C1OC2CC1C2=O | 128.083 | 24.3838 | -1.5284 | 4 | 1 |
105,184 | 1.9184 | 1.50761 | 1.00398 | 3.7788 | 79.81 | -0.2467 | -0.02 | 0.2267 | 1,272.3544 | 0.18055 | -424.237254 | -424.227173 | -424.226229 | -424.272083 | 37.36 | CC1CC1(CO)C(C)=O | CC(=O)C1(CO)CC1C | false | CCC1(C(C)C)CC1C | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
44,030 | 3.28579 | 1.6834 | 1.5396 | 0.9749 | 73.94 | -0.2211 | -0.0419 | 0.1792 | 898.1096 | 0.123898 | -400.587137 | -400.58041 | -400.579466 | -400.618217 | 27.257 | O=C1CC23CC4N2CC134 | O=C1CC23CC4N2CC143 | false | CC1CC23CC4C2CC143 | O=C1CC23CC4N2CC143 | 121.139 | 29.899 | -0.2141 | 2 | 0 |
129,737 | 3.33849 | 1.13551 | 0.87419 | 2.5955 | 71.05 | -0.2132 | 0.0136 | 0.2268 | 1,256.7779 | 0.114211 | -450.126832 | -450.118393 | -450.117448 | -450.160786 | 30.183 | NC1=C(OC=N)C=NN1 | N=COc1cn[nH]c1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.119 | 32.4118 | -0.02223 | 4 | 3 |
78,005 | 3.02737 | 1.27692 | 1.05646 | 4.83 | 79.49 | -0.2189 | 0.0177 | 0.2367 | 1,168.8373 | 0.148298 | -398.086577 | -398.07784 | -398.076895 | -398.119632 | 32.834 | CN1CC2(C#N)C(N)C12 | CN1CC2(C#N)C(N)C12 | true | CCC12CC(C)C1C2C | C1NC2CC12 | 123.159 | 32.4394 | -0.84872 | 3 | 1 |
7,731 | 3.46307 | 1.99509 | 1.30844 | 1.7614 | 55.9 | -0.2692 | -0.0359 | 0.2333 | 856.2898 | 0.096947 | -435.800529 | -435.793889 | -435.792945 | -435.831692 | 24.287 | O=C1COCC(=O)N1 | O=C1COCC(=O)N1 | true | CC1CCCC(C)C1 | O=C1COCC(=O)N1 | 115.088 | 23.9687 | -1.3406 | 3 | 1 |
34,039 | 3.18031 | 1.37797 | 1.19436 | 4.8258 | 68.92 | -0.264 | 0.0147 | 0.2787 | 1,048.0541 | 0.125541 | -437.869841 | -437.862357 | -437.861413 | -437.901962 | 28.484 | N#CC12CC1COCO2 | N#CC12CC1COCO2 | true | CCC12CCCCC1C2 | C1OCC2CC2O1 | 125.127 | 28.355 | 0.27298 | 3 | 0 |
106,747 | 2.20759 | 1.50744 | 1.06497 | 3.8346 | 77.31 | -0.2336 | -0.0058 | 0.2278 | 1,186.6063 | 0.15693 | -423.020437 | -423.010934 | -423.00999 | -423.055191 | 34.692 | CCC12CC1(O)CC2=O | CCC12CC1(O)CC2=O | true | CCC12CC1(C)CC2C | O=C1CC2CC12 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
108,584 | 2.45209 | 1.42629 | 1.21467 | 1.876 | 77.78 | -0.2329 | 0.0743 | 0.3072 | 1,158.4055 | 0.182748 | -424.217787 | -424.208892 | -424.207948 | -424.251224 | 34.2 | CCC12OCCC1C2O | CCC12OCCC1C2O | true | CCC12CCCC1C2C | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
17,596 | 4.29915 | 1.36339 | 1.13337 | 0.6574 | 67.01 | -0.2381 | -0.0797 | 0.1584 | 1,063.101 | 0.128337 | -383.765431 | -383.756912 | -383.755968 | -383.799479 | 29.689 | CC(=O)C(=O)C1CC1 | CC(=O)C(=O)C1CC1 | true | CC(C)C(C)C1CC1 | C1CC1 | 112.128 | 28.412 | 0.5545 | 2 | 0 |
129,950 | 2.92558 | 1.34698 | 0.99105 | 3.7105 | 75.4 | -0.2145 | 0.0009 | 0.2154 | 1,184.4948 | 0.13726 | -417.98268 | -417.974554 | -417.97361 | -418.016094 | 30.554 | NC1=CON=C1C1CC1 | Nc1conc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)no1 | 124.143 | 32.8904 | 1.1342 | 3 | 1 |
122,205 | 3.59335 | 0.72104 | 0.687 | 1.0851 | 75.07 | -0.2522 | 0.0602 | 0.3124 | 1,695.1868 | 0.180266 | -461.330522 | -461.32026 | -461.319316 | -461.36673 | 36.655 | OCCCC1(O)COC1 | OCCCC1(O)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 132.159 | 32.0886 | -0.4798 | 3 | 2 |
21,382 | 5.54143 | 2.21343 | 1.58166 | 2.5751 | 61.23 | -0.2193 | -0.0066 | 0.2127 | 722.6689 | 0.088099 | -377.535303 | -377.529972 | -377.529028 | -377.564535 | 21.066 | N1N=CC2=C1C=CO2 | c1cc2[nH]ncc2o1 | false | C1CC2CCCC2C1 | c1cc2[nH]ncc2o1 | 108.1 | 28.3597 | 1.1559 | 2 | 1 |
51,400 | 4.2934 | 0.89059 | 0.86156 | 2.107 | 73.78 | -0.2481 | -0.0331 | 0.215 | 1,342.5318 | 0.134905 | -421.793402 | -421.78525 | -421.784306 | -421.827484 | 29.798 | O=CCC1C2CC1C2=O | O=CCC1C2CC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1C2 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
90,672 | 4.20388 | 1.02556 | 1.01834 | 2.0279 | 75.48 | -0.243 | 0.0662 | 0.3092 | 1,233.2613 | 0.15913 | -422.958978 | -422.950807 | -422.949862 | -422.991903 | 31.204 | OC1CC2C1C21COC1 | OC1CC2C1C21COC1 | true | CC1CC2C1C21CCC1 | C1CC2C1C21COC1 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
20,646 | 4.11877 | 1.88 | 1.30117 | 4.7289 | 60.09 | -0.2764 | -0.1039 | 0.1725 | 863.7057 | 0.082269 | -414.645094 | -414.638176 | -414.637232 | -414.676385 | 24.801 | CC1=CC(=O)ON=N1 | Cc1cc(=O)onn1 | false | CC1CCCC(C)C1 | O=c1ccnno1 | 112.088 | 25.305 | -0.26178 | 4 | 0 |
30,291 | 3.1196 | 1.6436 | 1.15782 | 0.4269 | 66.31 | -0.2092 | 0.0093 | 0.2185 | 1,006.4809 | 0.115561 | -453.944499 | -453.937311 | -453.936367 | -453.976548 | 27.064 | NC1COC2=C1N=CO2 | NC1COc2ocnc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)OCC2 | 126.115 | 28.9264 | 0.0668 | 4 | 1 |
82,517 | 3.18732 | 1.38945 | 1.28223 | 2.6476 | 77.9 | -0.218 | 0.0715 | 0.2895 | 1,075.5237 | 0.171799 | -403.096618 | -403.088589 | -403.087645 | -403.128543 | 32.764 | CC1C2CC3(O)CC3N12 | CC1C2CC3(O)CC3N12 | true | CC1C2CC3(C)CC3C12 | C1C2CC2N2CC12 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
28,335 | 4.89531 | 1.27861 | 1.03058 | 3.9011 | 67.23 | -0.1853 | 0.0447 | 0.23 | 1,088.1244 | 0.11564 | -453.976832 | -453.969737 | -453.968793 | -454.008391 | 27.035 | OC1=CN2CCOC2=N1 | Oc1cn2c(n1)OCC2 | false | CC1CC2CCCC2C1 | c1cn2c(n1)OCC2 | 126.115 | 29.3868 | -0.0189 | 4 | 1 |
69,566 | 2.8891 | 1.48814 | 1.17847 | 3.5542 | 74.37 | -0.2385 | -0.0241 | 0.2144 | 1,077.901 | 0.134427 | -421.795811 | -421.787532 | -421.786588 | -421.82864 | 30.993 | CC12CC1C1(CO1)C2=O | CC12CC1C1(CO1)C2=O | true | CC1C2(C)CC2C12CC2 | O=C1C2CC2C12CO2 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
71,994 | 1.87687 | 1.78168 | 1.64902 | 1.8849 | 86.54 | -0.2118 | 0.0772 | 0.2889 | 1,068.8742 | 0.193152 | -367.157145 | -367.147815 | -367.146871 | -367.190457 | 35.76 | CC12CN3CC1(C)C23C | CC12CN3CC1(C)C32C | false | CC12CC3CC1(C)C32C | C1C2C3CN1C23 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
81,052 | 2.48109 | 1.42389 | 1.14345 | 2.4598 | 79.58 | -0.2197 | -0.0234 | 0.1963 | 1,161.2579 | 0.169766 | -403.088453 | -403.079319 | -403.078375 | -403.123222 | 33.754 | CC1N2CC1(C2)C(C)=O | CC(=O)C12CN(C1)C2C | false | CC(C)C12CC(C1)C2C | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
27,673 | 2.82156 | 1.28263 | 0.88806 | 5.859 | 83.56 | -0.1986 | -0.0064 | 0.1922 | 1,252.0272 | 0.125559 | -396.992129 | -396.983201 | -396.982256 | -397.025735 | 32.556 | CC1=C(NC(N)=C1)C#N | Cc1cc(N)[nH]c1C#N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.143 | 34.6571 | 0.777 | 2 | 2 |
133,189 | 3.09912 | 1.43609 | 0.98722 | 1.9093 | 69.49 | -0.2275 | -0.0756 | 0.1519 | 1,097.3177 | 0.101123 | -474.164708 | -474.157064 | -474.15612 | -474.197036 | 28.571 | CC1=NC(F)=NNC1=N | Cc1nc(F)n[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 128.11 | 26.9324 | -0.26831 | 3 | 2 |
79,939 | 2.97572 | 1.70011 | 1.62203 | 1.3513 | 71.89 | -0.2246 | 0.0079 | 0.2325 | 903.339 | 0.138653 | -417.956934 | -417.949921 | -417.948977 | -417.988055 | 28.363 | OC1C2N=C3NCC3C12 | OC1C2N=C3NCC3C12 | true | CC1C2CC3CCC3C12 | C1NC2=NC3CC3C12 | 124.143 | 32.2125 | -1.0228 | 3 | 2 |
63,117 | 2.21275 | 1.65891 | 1.18474 | 2.137 | 84.1 | -0.2251 | 0.0398 | 0.2649 | 1,114.5397 | 0.156892 | -385.826514 | -385.817394 | -385.81645 | -385.859519 | 35.687 | CC1(O)C2CCC12C#C | C#CC12CCC1C2(C)O | false | CCC12CCC1C2(C)C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
32,189 | 2.76427 | 1.43991 | 0.95244 | 2.3185 | 70.42 | -0.2257 | -0.0394 | 0.1863 | 1,165.5216 | 0.113381 | -453.995092 | -453.986983 | -453.986038 | -454.028244 | 28.705 | COC1=NC=CN1C=O | COc1nccn1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.115 | 30.9275 | -0.07 | 4 | 0 |
93,410 | 2.69671 | 1.37327 | 0.95668 | 4.0042 | 80.96 | -0.2299 | -0.0499 | 0.1799 | 1,235.2542 | 0.15837 | -423.062188 | -423.053336 | -423.052392 | -423.095668 | 33.274 | CC1OCC(=O)C=C1C | CC1=CC(=O)COC1C | false | CC1CCC(C)C(C)C1 | O=C1C=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
53,344 | 3.48212 | 0.98672 | 0.89737 | 1.8031 | 84.3 | -0.2362 | 0.028 | 0.2642 | 1,388.5093 | 0.158551 | -385.831361 | -385.822402 | -385.821458 | -385.86708 | 32.213 | CC#CC1OC2CCC12 | CC#CC1OC2CCC12 | true | CCCC1CC2CCC12 | C1CC2OCC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
10,035 | 2.8563 | 1.48072 | 1.11226 | 3.5126 | 67.93 | -0.2636 | 0.0022 | 0.2658 | 1,088.4273 | 0.128857 | -379.933924 | -379.92476 | -379.923816 | -379.968863 | 30.842 | COC(CC#N)=NC | CN=C(CC#N)OC | false | CCCC(CC)CC | 112.132 | 30.598 | 0.57478 | 3 | 0 | |
124,443 | 3.09872 | 1.16974 | 1.04523 | 3.3422 | 79.71 | -0.2537 | -0.0077 | 0.246 | 1,236.5215 | 0.169934 | -403.154275 | -403.145188 | -403.144244 | -403.188098 | 34.472 | CC(C)(C)C1=CON=C1 | CC(C)(C)c1cnoc1 | false | CC(C)(C)C1CCCC1 | c1cnoc1 | 125.171 | 35.203 | 1.9721 | 2 | 0 |
50,441 | 2.56887 | 1.56729 | 1.01198 | 3.0669 | 67.24 | -0.2563 | -0.0349 | 0.2213 | 1,094.2971 | 0.11354 | -453.99908 | -453.991217 | -453.990273 | -454.032289 | 28.321 | O=CC1CN=CNC1=O | O=CC1CN=CNC1=O | true | CCC1CCCCC1C | O=C1CCN=CN1 | 126.115 | 31.0557 | -1.0404 | 3 | 1 |
1,144 | 5.10299 | 1.83499 | 1.73871 | 1.9153 | 64.99 | -0.2066 | 0.0692 | 0.2757 | 820.2803 | 0.158373 | -326.95054 | -326.942603 | -326.941659 | -326.982019 | 29.667 | CN1CC(C)(O)C1 | CN1CC(C)(O)C1 | true | CC1CC(C)(C)C1 | C1CNC1 | 101.149 | 28.1208 | -0.3172 | 2 | 1 |
102,473 | 2.18946 | 1.05023 | 0.80531 | 2.6731 | 76.33 | -0.253 | -0.0307 | 0.2223 | 1,502.1635 | 0.178777 | -461.36657 | -461.355572 | -461.354628 | -461.403545 | 38.194 | CCC(OC)C(=O)CO | CCC(OC)C(=O)CO | true | CCC(C)C(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
112,334 | 2.98589 | 1.3542 | 1.03912 | 3.926 | 64.41 | -0.2756 | 0.0069 | 0.2825 | 1,119.0374 | 0.125216 | -475.030028 | -475.022308 | -475.021364 | -475.062709 | 28.807 | OCC1OC(=O)N2CC12 | O=C1OC(CO)C2CN12 | false | CCC1CC(C)C2CC12 | O=C1OCC2CN12 | 129.115 | 27.8488 | -0.8183 | 3 | 1 |
129,723 | 2.43019 | 1.92485 | 1.0747 | 0.8137 | 73.47 | -0.1952 | -0.0464 | 0.1487 | 1,023.0386 | 0.102811 | -466.178105 | -466.170405 | -466.16946 | -466.209911 | 29.999 | NC1=C(O)N=NNC1=N | N=c1[nH]nnc(O)c1N | false | CC1CCCC(C)C1C | N=c1ccnn[nH]1 | 127.107 | 28.3146 | -1.42803 | 5 | 4 |
100,111 | 3.54942 | 0.84686 | 0.83841 | 2.5765 | 81.53 | -0.2562 | 0.0669 | 0.3231 | 1,514.4449 | 0.203871 | -425.414254 | -425.403799 | -425.402854 | -425.449532 | 39.605 | CC(O)(CO)CC1CC1 | CC(O)(CO)CC1CC1 | true | CCC(C)(C)CC1CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
68,227 | 3.16226 | 1.67286 | 1.43668 | 1.1779 | 77.65 | -0.2154 | 0.0857 | 0.3011 | 986.3877 | 0.172738 | -403.115406 | -403.108055 | -403.107111 | -403.146587 | 30.589 | CC12CC(O1)C1CN1C2 | CC12CC(O1)C1CN1C2 | true | CC12CC3CC3C(C1)C2 | C1C2CN3CC3C1O2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
129,179 | 3.01664 | 1.30824 | 1.04486 | 5.8896 | 68.8 | -0.2134 | 0.0008 | 0.2142 | 1,108.7847 | 0.102617 | -429.06139 | -429.05335 | -429.052406 | -429.095201 | 28.635 | N=C1NC=NN1CC#N | N#CCn1nc[nH]c1=N | false | CCCC1CCCC1C | N=c1[nH]cn[nH]1 | 123.119 | 28.0454 | -0.78575 | 4 | 2 |
58,213 | 2.76319 | 1.09047 | 0.82091 | 2.8009 | 73.06 | -0.2607 | 0.0136 | 0.2743 | 1,373.9555 | 0.157862 | -456.345337 | -456.335061 | -456.334117 | -456.380564 | 37.43 | CC(O)C(O)C(N)C#N | CC(O)C(O)C(N)C#N | true | CCC(C)C(C)C(C)C | 130.147 | 31.276 | -1.42102 | 4 | 3 | |
88,511 | 2.25899 | 1.39849 | 1.17371 | 2.936 | 80 | -0.2446 | -0.0265 | 0.2181 | 1,172.0273 | 0.170001 | -403.116361 | -403.107191 | -403.106246 | -403.15041 | 34.385 | CC1CC1C1(CN1)C=O | CC1CC1C1(C=O)CN1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CN1 | 125.171 | 34.0687 | 0.1833 | 2 | 1 |
18,846 | 4.30057 | 2.54356 | 2.10254 | 3.0767 | 57.02 | -0.2531 | -0.0449 | 0.2081 | 640.5525 | 0.085636 | -377.49107 | -377.485775 | -377.484831 | -377.520343 | 20.932 | O=C1C2C3N=CN1C23 | O=C1C2C3N=CN1C32 | false | CC1C2CCC3C1C23 | O=C1C2C3N=CN1C32 | 108.1 | 26.404 | -0.7625 | 2 | 0 |
107,172 | 3.25344 | 1.1641 | 1.0716 | 0.2621 | 89.26 | -0.1999 | 0.0815 | 0.2814 | 1,285.074 | 0.205221 | -351.083107 | -351.073855 | -351.072911 | -351.117002 | 36.106 | CCC12CC1C1C(C)C21 | CCC12CC1C1C(C)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
12,499 | 3.36003 | 2.0551 | 1.51989 | 5.1456 | 60.55 | -0.2703 | 0.0276 | 0.298 | 845.6226 | 0.132289 | -420.915622 | -420.90852 | -420.907576 | -420.947574 | 26.069 | O=C1OCCCCO1 | O=C1OCCCCO1 | true | CC1CCCCCC1 | O=C1OCCCCO1 | 116.116 | 26.534 | 0.9334 | 3 | 0 |
53,662 | 4.76012 | 0.58384 | 0.56147 | 1.2968 | 88.5 | -0.2406 | 0.0574 | 0.2979 | 2,041.4621 | 0.179607 | -387.054659 | -387.043873 | -387.042929 | -387.092262 | 38.23 | CC#CCCC1(O)CC1 | CC#CCCC1(O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 124.183 | 36.8678 | 1.3148 | 1 | 1 |
40,305 | 6.50053 | 0.59276 | 0.57098 | 2.1649 | 84.25 | -0.2409 | 0.0293 | 0.2702 | 1,920.7248 | 0.147908 | -401.860569 | -401.851638 | -401.850693 | -401.897236 | 31.166 | C1NC1C#CC1COC1 | C(#CC1CN1)C1COC1 | false | C1CC(CCC2CC2)C1 | C(#CC1CN1)C1COC1 | 123.155 | 33.8757 | -0.392 | 2 | 1 |
82,988 | 3.55848 | 1.54459 | 1.43308 | 1.49 | 80.89 | -0.2313 | 0.0874 | 0.3187 | 1,013.4075 | 0.185847 | -387.089858 | -387.082723 | -387.081779 | -387.120974 | 29.873 | CC1C2OC3CCC2C13 | CC1C2OC3CCC2C31 | false | CC1C2CC3CCC2C31 | C1CC2C3CC2C1O3 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
2,937 | 6.25773 | 1.8434 | 1.52188 | 1.0223 | 66.37 | -0.2424 | 0.0214 | 0.2639 | 834.7936 | 0.14899 | -309.719198 | -309.712068 | -309.711124 | -309.750626 | 25.897 | COC1CCC=C1 | COC1C=CCC1 | false | CCC1CCCC1 | C1=CCCC1 | 98.145 | 29.171 | 1.3514 | 1 | 0 |
46,391 | 3.95128 | 0.95249 | 0.81749 | 1.5732 | 73.82 | -0.2412 | -0.0348 | 0.2064 | 1,388.4034 | 0.146088 | -439.039588 | -439.030957 | -439.030012 | -439.074041 | 31.097 | O=C1COC1CN1CC1 | O=C1COC1CN1CC1 | true | CC1CCC1CC1CC1 | O=C1COC1CN1CC1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
89,682 | 2.68659 | 1.27476 | 1.05731 | 3.0734 | 79.27 | -0.2327 | -0.016 | 0.2167 | 1,200.1939 | 0.157506 | -423.015865 | -423.006873 | -423.005929 | -423.049332 | 34.045 | CC1CC2(CC12O)C=O | CC1CC2(C=O)CC12O | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
77,694 | 2.49454 | 1.30601 | 1.15108 | 1.2642 | 85.83 | -0.2489 | 0.0761 | 0.3251 | 1,225.8507 | 0.203827 | -388.274976 | -388.265212 | -388.264268 | -388.308759 | 38.487 | CC1C2(CC2)CC1(C)O | CC1C(C)(O)CC12CC2 | false | CC1C(C)(C)CC12CC2 | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
49,251 | 3.12602 | 1.1803 | 0.89024 | 3.346 | 85.95 | -0.2465 | -0.049 | 0.1975 | 1,291.7519 | 0.160418 | -385.919307 | -385.911013 | -385.910069 | -385.952727 | 31.279 | O=CC1=CCC=CCC1 | O=CC1=CCC=CCC1 | true | CCC1CCCCCC1 | C1=CCCC=CC1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
30,709 | 2.87425 | 1.26075 | 0.91934 | 2.396 | 76.28 | -0.1929 | 0.0201 | 0.2131 | 1,256.6443 | 0.147341 | -439.106714 | -439.097241 | -439.096296 | -439.141095 | 34.585 | CC1=C(CO)OC=C1N | Cc1c(N)coc1CO | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 33.7802 | 0.66252 | 3 | 2 |
116,617 | 2.22001 | 1.18679 | 0.84081 | 2.2746 | 79.09 | -0.2556 | 0.0191 | 0.2747 | 1,421.023 | 0.170592 | -440.2795 | -440.269893 | -440.268948 | -440.315187 | 34.266 | CCN=C1OCC1CO | CCN=C1OCC1CO | true | CCCC1CCC1CC | N=C1CCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
1,115 | 5.5419 | 1.84966 | 1.40223 | 0.6907 | 57.44 | -0.2297 | -0.0025 | 0.2272 | 831.5653 | 0.113594 | -357.951284 | -357.9435 | -357.942555 | -357.984165 | 27.304 | CC(=O)NC(N)=N | CC(=O)NC(=N)N | false | CC(C)CC(C)C | 101.109 | 25.7308 | -0.98403 | 2 | 3 | |
133,156 | 2.35643 | 1.82683 | 1.03561 | 2.4119 | 67.3 | -0.244 | -0.0451 | 0.1989 | 1,048.5492 | 0.100648 | -478.005366 | -477.997721 | -477.996777 | -478.037751 | 28.298 | CC1=C(O)N=NC=C1F | Cc1c(F)cnnc1O | false | CC1CCCC(C)C1C | c1ccnnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
43,394 | 2.55932 | 1.75361 | 1.16489 | 2.8825 | 79.44 | -0.2447 | -0.0568 | 0.188 | 1,058.6967 | 0.149955 | -401.963906 | -401.956274 | -401.95533 | -401.996161 | 29.792 | O=C1C=CCCC11CN1 | O=C1C=CCCC12CN2 | false | CC1CCCCC12CC2 | O=C1C=CCCC12CN2 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
77,203 | 3.63125 | 1.04773 | 0.90463 | 3.4643 | 76.5 | -0.2552 | -0.0026 | 0.2526 | 1,259.1376 | 0.124305 | -396.871967 | -396.863045 | -396.862101 | -396.90596 | 32.7 | NC1C(NC1C#N)C#C | C#CC1NC(C#N)C1N | false | CCC1CC(CC)C1C | C1CNC1 | 121.143 | 33.1331 | -1.18912 | 3 | 2 |
55,709 | 3.12933 | 1.07206 | 0.87092 | 5.1599 | 73.45 | -0.261 | -0.0445 | 0.2165 | 1,316.39 | 0.134273 | -418.012362 | -418.003031 | -418.002087 | -418.047426 | 33.058 | CC(=O)CC1(CN1)C#N | CC(=O)CC1(C#N)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
77,795 | 2.72291 | 1.36712 | 1.08546 | 3.1302 | 68.74 | -0.2667 | -0.0438 | 0.2229 | 1,080.8604 | 0.099931 | -436.681239 | -436.673319 | -436.672375 | -436.713838 | 29.398 | OC1C2C(=O)CC12C#N | N#CC12CC(=O)C1C2O | false | CCC12CC(C)C1C2C | O=C1CC2CC12 | 123.111 | 27.1668 | -0.54012 | 3 | 1 |
87,839 | 2.75026 | 1.40917 | 1.20177 | 2.036 | 83.78 | -0.2205 | 0.0812 | 0.3017 | 1,153.1972 | 0.181924 | -383.195929 | -383.187033 | -383.186089 | -383.228995 | 34.568 | CN1CC11CC2NC12C | CN1CC12CC1NC12C | false | CC1CC12CC1CC12C | C1NC12CC1NC12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
122,804 | 6.83433 | 0.52333 | 0.49055 | 2.6024 | 71.9 | -0.2698 | -0.0758 | 0.1941 | 2,120.5949 | 0.145183 | -476.224349 | -476.214117 | -476.213173 | -476.261078 | 34.549 | OCCCOC(=N)C=O | N=C(C=O)OCCCO | false | CCCCCC(C)CC | 131.131 | 31.4455 | -0.43843 | 4 | 2 | |
21,544 | 3.58831 | 1.98716 | 1.28078 | 4.0659 | 68.27 | -0.2154 | -0.0367 | 0.1786 | 868.1289 | 0.08386 | -377.476913 | -377.469891 | -377.468947 | -377.507994 | 26.201 | NC1=C(ON=C1)C#C | C#Cc1oncc1N | false | CCC1CCCC1C | c1cnoc1 | 108.1 | 28.8504 | 0.2381 | 3 | 1 |
30,061 | 3.26327 | 1.41927 | 1.06608 | 3.121 | 75.82 | -0.2181 | 0.013 | 0.2311 | 1,110.3604 | 0.137624 | -418.017972 | -418.010042 | -418.009098 | -418.050692 | 29.394 | CN1C=CN=C1C1CO1 | Cn1ccnc1C1CO1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CO2)n1 | 124.143 | 31.901 | 0.4914 | 3 | 0 |
48,922 | 3.84288 | 1.58248 | 1.38711 | 3.2317 | 71.86 | -0.2372 | -0.0345 | 0.2027 | 925.7208 | 0.12483 | -400.664165 | -400.657512 | -400.656568 | -400.695499 | 26.269 | O=CC12CC3C4C(C13)N24 | O=CC12CC3C4C(C31)N42 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1N1C2C31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
41,884 | 2.863 | 1.4943 | 1.07722 | 1.5768 | 82.94 | -0.2377 | 0.0206 | 0.2583 | 1,152.1809 | 0.185554 | -387.085229 | -387.077448 | -387.076504 | -387.117655 | 30.893 | C1OC2CCC=CCC12 | C1=CCC2COC2CC1 | false | C1CCC2CCC2CC1 | C1=CCC2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
32,375 | 4.15181 | 0.96262 | 0.81897 | 5.3823 | 81.2 | -0.2424 | -0.0383 | 0.2041 | 1,376.4504 | 0.125996 | -396.992156 | -396.983823 | -396.982879 | -397.025838 | 30.136 | CCC1=CNC(=N1)C#N | CCc1c[nH]c(C#N)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 121.143 | 32.6807 | 0.84378 | 2 | 1 |
127,744 | 3.39267 | 1.50331 | 1.04853 | 2.9174 | 69.43 | -0.2481 | -0.073 | 0.1751 | 1,064.5148 | 0.101718 | -466.208297 | -466.200157 | -466.199212 | -466.241122 | 29.257 | CN1N=NC(N)=NC1=O | Cn1nnc(N)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1ncnn[nH]1 | 127.107 | 29.4804 | -1.8475 | 6 | 1 |
28,270 | 4.94936 | 1.23433 | 1.00022 | 2.2131 | 90.03 | -0.1789 | -0.0057 | 0.1732 | 1,181.5068 | 0.150109 | -364.868613 | -364.861115 | -364.860171 | -364.900361 | 29.511 | CC1=CC2=CC=CN2C1 | CC1=Cc2cccn2C1 | false | CC1CC2CCCC2C1 | C1=Cc2cccn2C1 | 119.167 | 38.083 | 1.905 | 1 | 0 |
102,996 | 2.00519 | 1.40059 | 1.11969 | 4.8428 | 76.7 | -0.248 | 0.0294 | 0.2773 | 1,197.3473 | 0.158831 | -419.202277 | -419.192503 | -419.191559 | -419.236803 | 35.974 | CCC1(C#N)C(N)C1O | CCC1(C#N)C(N)C1O | true | CCC1(CC)C(C)C1C | C1CC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
50,971 | 1.96265 | 1.08668 | 0.72371 | 2.1455 | 69.61 | -0.2729 | -0.0507 | 0.2222 | 1,465.5785 | 0.109453 | -453.947746 | -453.938011 | -453.937067 | -453.984658 | 31.853 | N=COC(CC=O)C#N | N#CC(CC=O)OC=N | false | CCCC(CC)CCC | 126.115 | 29.9507 | 0.09125 | 4 | 1 | |
31,861 | 4.93166 | 1.03976 | 0.86336 | 1.8733 | 76.71 | -0.2076 | -0.02 | 0.1875 | 1,284.6824 | 0.125231 | -437.943348 | -437.935312 | -437.934368 | -437.975941 | 30.075 | COC1=NC=C(O)C=C1 | COc1ccc(O)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 125.127 | 32.4538 | 0.7958 | 3 | 1 |
43,608 | 2.34911 | 1.3685 | 1.01036 | 2.5888 | 72.86 | -0.2697 | -0.0485 | 0.2213 | 1,147.3662 | 0.097973 | -399.527101 | -399.518568 | -399.517624 | -399.561133 | 31.156 | O=C1CC(C1)(C#C)C#N | C#CC1(C#N)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 119.123 | 31.12 | 0.49248 | 2 | 0 |
18,150 | 3.25645 | 1.98696 | 1.5961 | 3.667 | 64.91 | -0.2475 | -0.0283 | 0.2192 | 844.1381 | 0.129009 | -383.696881 | -383.689427 | -383.688483 | -383.728618 | 27.529 | CC1C2OC(C=O)C12 | CC1C2OC(C=O)C12 | true | CCC1CC2C(C)C12 | C1OC2CC12 | 112.128 | 27.379 | 0.2186 | 2 | 0 |
27,909 | 1.99428 | 1.79447 | 0.94595 | 2.3908 | 77.81 | -0.1971 | 0.0209 | 0.218 | 1,176.0289 | 0.127141 | -434.151939 | -434.143992 | -434.143048 | -434.183804 | 32.078 | NC1=CC(O)=NC(N)=C1 | Nc1cc(N)nc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 125.131 | 34.7266 | -0.0484 | 4 | 3 |
128,459 | 4.79332 | 1.16463 | 0.94257 | 1.9117 | 62.19 | -0.2986 | -0.07 | 0.2286 | 1,158.5496 | 0.089633 | -486.06551 | -486.05773 | -486.056786 | -486.098986 | 26.12 | COC(=O)N1N=CN=N1 | COC(=O)n1ncnn1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 128.091 | 25.62 | -0.7124 | 6 | 0 |
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