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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
43,663 | 3.22818 | 1.32149 | 1.0438 | 4.6809 | 58.4 | -0.2917 | -0.0814 | 0.2103 | 1,063.0838 | 0.06429 | -492.51476 | -492.507342 | -492.506398 | -492.54742 | 26.383 | O=C1OC(OC1=O)C#C | C#CC1OC(=O)C(=O)O1 | false | CCC1CC(C)C(C)C1 | O=C1OCOC1=O | 126.067 | 24.805 | -0.9543 | 4 | 0 |
87,274 | 2.14805 | 1.57418 | 1.04264 | 2.6672 | 67.53 | -0.2563 | -0.058 | 0.1983 | 1,146.9143 | 0.121694 | -475.047183 | -475.038012 | -475.037068 | -475.081335 | 33.128 | CC1OC1(C=O)C(N)=O | CC1OC1(C=O)C(N)=O | true | CCC1(C(C)C)CC1C | C1CO1 | 129.115 | 28.5364 | -1.1719 | 3 | 1 |
9,144 | 4.84328 | 0.74739 | 0.67817 | 1.1205 | 73.54 | -0.2507 | 0.0345 | 0.2852 | 1,635.1935 | 0.151211 | -384.901244 | -384.891033 | -384.890089 | -384.938147 | 34.605 | CC(CO)C#CCO | CC(C#CCO)CO | false | CCCCC(C)CC | 114.144 | 31.1116 | -0.3895 | 2 | 2 | |
130,916 | 2.31933 | 1.61169 | 0.95091 | 0.1406 | 60.96 | -0.3049 | -0.1213 | 0.1836 | 1,079.2258 | 0.053361 | -467.563485 | -467.556318 | -467.555374 | -467.595943 | 24.396 | O=CC1=NON=C1C#N | N#Cc1nonc1C=O | false | CCC1CCCC1CC | c1cnon1 | 123.071 | 24.4005 | -0.24622 | 5 | 0 |
1,789 | 3.56238 | 2.03715 | 1.65911 | 1.2653 | 67.57 | -0.2502 | 0.0829 | 0.3331 | 854.3306 | 0.169908 | -310.909223 | -310.900761 | -310.899817 | -310.941389 | 31.495 | CCC1(C)CC1O | CCC1(C)CC1O | true | CCC1(C)CC1C | C1CC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
8,380 | 4.37741 | 1.22564 | 1.12593 | 0.1203 | 83.25 | -0.2504 | 0.0912 | 0.3417 | 1,187.4487 | 0.199592 | -313.056452 | -313.047642 | -313.046698 | -313.089653 | 33.706 | CC1CC11CC(C)C1 | CC1CC2(C1)CC2C | false | CC1CC2(C1)CC2C | C1CC2(C1)CC2 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
11,753 | 4.83846 | 1.26934 | 1.17757 | 1.4485 | 75.26 | -0.2444 | 0.0776 | 0.322 | 1,099.9881 | 0.176687 | -348.979809 | -348.971389 | -348.970445 | -349.012498 | 32.09 | CCC12CC1C(O)C2 | CCC12CC(O)C1C2 | false | CCC12CC(C)C1C2 | C1CC2CC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
28,523 | 3.18533 | 1.44174 | 0.99444 | 2.4244 | 76 | -0.1825 | -0.0193 | 0.1632 | 1,117.7781 | 0.115144 | -450.195068 | -450.187218 | -450.186274 | -450.226903 | 31.042 | NC1=CN=C(N)C(O)=N1 | Nc1cnc(N)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 126.119 | 32.5216 | -0.6534 | 5 | 3 |
111,840 | 2.58988 | 1.5097 | 1.35641 | 2.9323 | 71.42 | -0.2414 | 0.0116 | 0.253 | 1,025.6206 | 0.150088 | -439.071 | -439.063101 | -439.062156 | -439.103824 | 29.854 | OCC1C2COC=NC12 | OCC1C2COC=NC12 | true | CCC1C2CCCCC12 | C1=NC2CC2CO1 | 127.143 | 32.2978 | -0.3482 | 3 | 1 |
113,947 | 3.40539 | 0.78393 | 0.70474 | 1.1147 | 91.15 | -0.2199 | 0.0868 | 0.3067 | 1,732.4541 | 0.216955 | -368.370422 | -368.360457 | -368.359513 | -368.406085 | 37.247 | CCN1CC1CC1CC1 | CCN1CC1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CC1CN1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
130,913 | 2.75592 | 1.5885 | 1.00768 | 4.2927 | 64.93 | -0.2555 | -0.1048 | 0.1507 | 1,055.2654 | 0.076682 | -472.611342 | -472.604009 | -472.603064 | -472.643993 | 25.981 | O=CC1=NOC=CC1=O | O=Cc1noccc1=O | false | CCC1CCCCC1C | O=c1cconc1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
31,559 | 3.21486 | 1.15701 | 0.86464 | 1.04 | 81.35 | -0.1814 | 0.044 | 0.2254 | 1,360.7268 | 0.157218 | -423.060584 | -423.050654 | -423.04971 | -423.097247 | 34.733 | COC1=CC(C)=C(C)O1 | COc1cc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 126.155 | 34.734 | 1.90504 | 2 | 0 |
47,962 | 2.5127 | 0.81702 | 0.65343 | 2.0605 | 71.87 | -0.2912 | -0.0927 | 0.1985 | 1,587.4892 | 0.073775 | -435.463272 | -435.453798 | -435.452854 | -435.500907 | 29.961 | O=CC#CC(C=O)C#N | N#CC(C#CC=O)C=O | false | CCCCC(CC)CC | 121.095 | 29.007 | -0.47262 | 3 | 0 | |
114,630 | 1.8755 | 1.72969 | 1.07309 | 2.195 | 79.11 | -0.2379 | 0.0685 | 0.3063 | 1,198.9459 | 0.181343 | -424.177714 | -424.168226 | -424.167282 | -424.211943 | 35.404 | COC12CC1CC2CO | COC12CC1CC2CO | true | CCC1CC2CC12CC | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
15,481 | 3.0933 | 2.11132 | 1.49041 | 2.7539 | 55.59 | -0.2752 | -0.0124 | 0.2628 | 813.7372 | 0.083264 | -418.465975 | -418.459045 | -418.458101 | -418.497536 | 24.652 | O=C1OCOC1C#C | C#CC1OCOC1=O | false | CCC1CCCC1C | O=C1COCO1 | 112.084 | 24.665 | -0.4809 | 3 | 0 |
9,782 | 2.89974 | 1.57939 | 1.39994 | 3.9251 | 75.05 | -0.288 | 0.0351 | 0.3231 | 1,005.2221 | 0.164511 | -327.939969 | -327.931107 | -327.930162 | -327.973078 | 32.876 | CC(C#N)C1(C)CC1 | CC(C#N)C1(C)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
102,402 | 1.85683 | 1.4458 | 1.11672 | 2.7972 | 74.85 | -0.2481 | -0.042 | 0.2061 | 1,232.7566 | 0.178734 | -461.35557 | -461.34477 | -461.343825 | -461.391174 | 38.671 | CCC(CO)(OC)C=O | CCC(C=O)(CO)OC | false | CCC(CC)(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
129,310 | 3.51804 | 1.452 | 1.10883 | 1.3796 | 76.45 | -0.2681 | -0.1093 | 0.1589 | 1,022.8021 | 0.08827 | -448.86089 | -448.853365 | -448.852421 | -448.89323 | 27.822 | N=C1ON=NC(=N)C=C1 | N=c1ccc(=N)onn1 | false | CC1CCCC(C)CC1 | N=c1ccc(=N)onn1 | 124.103 | 26.0074 | -0.97146 | 5 | 2 |
17,289 | 3.05156 | 2.41239 | 1.84398 | 1.6665 | 73.87 | -0.2182 | 0.0762 | 0.2943 | 816.6142 | 0.166534 | -327.859402 | -327.852465 | -327.851521 | -327.889873 | 28.493 | CC12CCC1N1CC21 | CC12CCC1N1CC12 | false | CC12CCC1C1CC12 | C1CC2C1C1CN21 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
16,144 | 4.12978 | 1.82379 | 1.51674 | 3.3866 | 59.01 | -0.248 | -0.0263 | 0.2217 | 822.6601 | 0.106519 | -419.653295 | -419.646534 | -419.64559 | -419.684368 | 24.951 | O=CC12CC1OCO2 | O=CC12CC1OCO2 | true | CCC12CCCC1C2 | C1OC2CC2O1 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
52,695 | 3.71722 | 0.67023 | 0.61884 | 3.4892 | 85.19 | -0.2367 | 0.0297 | 0.2664 | 1,855.2051 | 0.167853 | -403.171042 | -403.159545 | -403.158601 | -403.210509 | 38.988 | CC#CC(C)CC(N)=O | CC#CC(C)CC(N)=O | true | CCCC(C)CC(C)C | 125.171 | 36.4254 | 0.5212 | 1 | 1 | |
42,882 | 2.15598 | 1.71065 | 1.49171 | 2.7744 | 81.23 | -0.2302 | -0.0133 | 0.2169 | 1,039.7664 | 0.185593 | -387.117869 | -387.110184 | -387.10924 | -387.149686 | 31.22 | O=C1C2CC1CCCC2 | O=C1C2CCCCC1C2 | false | CC1C2CCCCC1C2 | O=C1C2CCCCC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
68,480 | 2.72861 | 1.69345 | 1.30859 | 1.8819 | 77.82 | -0.2487 | 0.0792 | 0.3279 | 1,047.4008 | 0.184274 | -424.219549 | -424.211787 | -424.210843 | -424.251102 | 32.072 | CC12CC(C1)COCO2 | CC12CC(COCO1)C2 | false | CC12CCCCC(C1)C2 | C1OCC2CC(C2)O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
82,224 | 2.41533 | 2.00628 | 1.47127 | 1.489 | 76.65 | -0.235 | 0.0683 | 0.3033 | 970.5039 | 0.174033 | -403.112704 | -403.105482 | -403.104538 | -403.143912 | 29.998 | CC1C2NC2C2CC1O2 | CC1C2CC(O2)C2NC12 | false | CC1C2CC(C2)C2CC12 | C1C2CC(O2)C2NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
62,792 | 2.89292 | 1.28297 | 1.15102 | 2.1293 | 78.99 | -0.2385 | 0.0706 | 0.3091 | 1,178.5664 | 0.179784 | -424.19674 | -424.187217 | -424.186272 | -424.229884 | 37.748 | CC1(O)C2CC(C)(O)C12 | CC1(O)CC2C1C2(C)O | false | CC1(C)CC2C1C2(C)C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
111,797 | 3.00167 | 1.34809 | 1.28884 | 1.4513 | 81.73 | -0.2369 | 0.0113 | 0.2481 | 1,120.9363 | 0.1847 | -387.091117 | -387.083262 | -387.082317 | -387.123413 | 31.593 | CCC1C2COC1C=C2 | CCC1C2C=CC1OC2 | false | CCC1C2CCC1CC2 | C1=CC2CC1CO2 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
101,879 | 3.33817 | 0.6765 | 0.5824 | 4.8279 | 81.36 | -0.2426 | 0.0276 | 0.2702 | 1,896.3259 | 0.180695 | -420.400447 | -420.389568 | -420.388624 | -420.437576 | 37.516 | COC(C)CNCC#N | COC(C)CNCC#N | true | CCCCCC(C)CC | 128.175 | 34.9537 | 0.13448 | 3 | 1 | |
15,251 | 2.54675 | 1.7752 | 1.40818 | 1.5051 | 73.7 | -0.229 | -0.0342 | 0.1948 | 1,000.4869 | 0.16362 | -365.042698 | -365.033663 | -365.032719 | -365.076276 | 32.383 | CCC1C(C=O)N1C | CCC1C(C=O)N1C | true | CCC1C(C)C1CC | C1CN1 | 113.16 | 31.694 | 0.2779 | 2 | 0 |
119,637 | 4.42172 | 0.98168 | 0.94392 | 1.4773 | 81.92 | -0.2261 | 0.0783 | 0.3044 | 1,356.1281 | 0.18221 | -387.032088 | -387.023656 | -387.022712 | -387.065463 | 32.802 | CCCC12CC3C(O1)C23 | CCCC12CC3C(O1)C32 | false | CCCC12CC3C(C1)C32 | C1C2OC3C1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
111,599 | 4.25 | 1.30267 | 1.25587 | 1.736 | 75.15 | -0.2341 | 0.0806 | 0.3147 | 1,072.4269 | 0.160464 | -422.968076 | -422.960704 | -422.95976 | -423.000254 | 28.951 | COC1C2OC3CC2C13 | COC1C2OC3CC2C31 | false | CCC1C2CC3CC2C31 | C1C2OC3CC2C13 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
29,479 | 3.13798 | 1.66778 | 1.10383 | 1.8801 | 77.99 | -0.2044 | -0.0187 | 0.1857 | 1,054.4952 | 0.125984 | -400.788274 | -400.781073 | -400.780128 | -400.819831 | 27.739 | CC1=CCC2=C1OC=N2 | CC1=CCc2ncoc21 | false | CC1CCC2CCCC12 | C1=Cc2ocnc2C1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
122,392 | 4.82476 | 0.62278 | 0.58572 | 2.8958 | 85.31 | -0.2587 | 0.0311 | 0.2898 | 1,965.0425 | 0.193526 | -404.364253 | -404.354356 | -404.353412 | -404.400259 | 35.834 | CCCCC1CC(=N)O1 | CCCCC1CC(=N)O1 | true | CCCCC1CC(C)C1 | N=C1CCO1 | 127.187 | 36.7417 | 1.94277 | 2 | 1 |
63,627 | 2.82156 | 1.1465 | 1.1055 | 2.7166 | 82.87 | -0.24 | 0.0718 | 0.3118 | 1,274.2087 | 0.191851 | -404.315118 | -404.305172 | -404.304228 | -404.349507 | 37.714 | CC1(C)NC1C1(C)CO1 | CC1(C)NC1C1(C)CO1 | true | CC1(C)CC1C1(C)CC1 | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
82,013 | 2.50476 | 1.46216 | 1.29135 | 3.2755 | 73.17 | -0.2459 | 0.0112 | 0.257 | 1,050.2972 | 0.136111 | -417.979713 | -417.97113 | -417.970185 | -418.012534 | 32.769 | NC1C2CC2C1(O)C#N | N#CC1(O)C(N)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 124.143 | 30.1352 | -0.78192 | 3 | 2 |
82,304 | 2.36381 | 1.63105 | 1.2905 | 1.7939 | 80.3 | -0.2316 | 0.0728 | 0.3045 | 1,099.5326 | 0.194533 | -404.330909 | -404.322059 | -404.321114 | -404.363557 | 35.758 | CC1C2CN2CC1(C)O | CC1C2CN2CC1(C)O | true | CC1C2CC2CC1(C)C | C1CC2CN2C1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
62,648 | 2.86246 | 1.74676 | 1.26251 | 2.2018 | 72.1 | -0.2467 | 0.0557 | 0.3024 | 1,007.2578 | 0.146368 | -438.990153 | -438.98218 | -438.981236 | -439.02189 | 32.311 | CC1(O)C2N3CC2(O)C13 | CC1(O)C2N3CC2(O)C31 | false | CC1(C)C2C3CC2(C)C31 | C1C2C3CN2C13 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
129,339 | 5.95911 | 0.9954 | 0.85293 | 6.3272 | 60.37 | -0.2598 | -0.0293 | 0.2305 | 1,229.1122 | 0.077639 | -505.951603 | -505.944084 | -505.943139 | -505.984369 | 26.529 | N=CNC1=NOC(=O)O1 | N=CNc1noc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1ocno1 | 129.075 | 27.4454 | -0.35323 | 5 | 2 |
89,655 | 3.04869 | 1.30223 | 1.06999 | 1.7789 | 76.41 | -0.2443 | 0.0142 | 0.2585 | 1,145.4835 | 0.132936 | -421.761023 | -421.752135 | -421.751191 | -421.794261 | 33.827 | CC12OC1(CC2O)C#C | C#CC12CC(O)C1(C)O2 | false | CCC12CC(C)C1(C)C2 | C1CC2OC12 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
29,087 | 3.08622 | 1.44433 | 0.98996 | 4.1977 | 78.09 | -0.2045 | -0.031 | 0.1735 | 1,150.9469 | 0.125699 | -434.099091 | -434.090939 | -434.089995 | -434.131885 | 30.811 | CC1=COC(=N)C(=N)N1 | Cc1coc(=N)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccoc1=N | 125.131 | 29.5051 | -0.12494 | 3 | 3 |
124,859 | 3.61927 | 1.27449 | 1.0249 | 0.5918 | 77.54 | -0.2398 | -0.0023 | 0.2375 | 1,167.0819 | 0.149806 | -398.128955 | -398.120964 | -398.12002 | -398.161893 | 30.432 | CC1(CC1)C1=NNN=C1 | CC1(c2cn[nH]n2)CC1 | false | CC1(C2CCCC2)CC1 | c1n[nH]nc1C1CC1 | 123.159 | 32.9687 | 0.8562 | 2 | 1 |
84,660 | 2.30402 | 1.79937 | 1.31123 | 2.8565 | 75.8 | -0.2397 | -0.0057 | 0.234 | 1,023.5126 | 0.160886 | -423.019089 | -423.010982 | -423.010038 | -423.051404 | 32.307 | OC1C=CC2CC2C1O | OC1C=CC2CC2C1O | true | CC1CCC2CC2C1C | C1=CC2CC2CC1 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
112,957 | 3.7481 | 0.79631 | 0.72778 | 6.4666 | 69.19 | -0.2603 | 0.0138 | 0.2741 | 1,547.8865 | 0.146486 | -476.207233 | -476.197675 | -476.196731 | -476.243596 | 33.959 | [NH3+]CC1CC(O1)C([O-])=O | [NH3+]CC1CC(C(=O)[O-])O1 | false | CCC1CC(C(C)C)C1 | C1COC1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
31,724 | 6.00334 | 0.83637 | 0.74976 | 1.9657 | 81.84 | -0.1646 | 0.0549 | 0.2194 | 1,540.4866 | 0.159576 | -419.215824 | -419.206289 | -419.205345 | -419.250485 | 34.696 | CNC1=CC(NC)=CO1 | CNc1coc(NC)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 126.159 | 37.8014 | 1.363 | 3 | 2 |
49,195 | 4.24255 | 1.10426 | 0.98507 | 3.4018 | 80.73 | -0.2231 | -0.0611 | 0.162 | 1,212.1958 | 0.149118 | -401.945365 | -401.937748 | -401.936804 | -401.977838 | 28.918 | O=CC1=CC2CCN2C1 | O=CC1=CC2CCN2C1 | true | CCC1CC2CCC2C1 | C1=CC2CCN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
133,044 | 5.02661 | 0.97496 | 0.82232 | 2.7811 | 77.46 | -0.201 | -0.0205 | 0.1804 | 1,319.7644 | 0.125269 | -442.09097 | -442.082994 | -442.08205 | -442.123704 | 29.82 | CNC1=NC=C(F)C=C1 | CNc1ccc(F)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 126.134 | 33.7417 | 1.2624 | 2 | 1 |
78,275 | 2.56081 | 1.42803 | 1.14418 | 1.2914 | 80.12 | -0.216 | 0.0613 | 0.2773 | 1,172.9335 | 0.16918 | -403.058524 | -403.04952 | -403.048576 | -403.091466 | 34.911 | CC1C2N1C1C(O)C21C | CC1C2N1C1C(O)C21C | true | CC1C2C1C1(C)C(C)C21 | C1C2C1N1CC21 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
83,558 | 2.97164 | 1.34217 | 1.15789 | 1.7692 | 81.06 | -0.2514 | 0.051 | 0.3024 | 1,120.8519 | 0.160138 | -385.845506 | -385.837467 | -385.836523 | -385.87762 | 32.388 | OC1C2CCC1C2C#C | C#CC1C2CCC1C2O | false | CCC1C2CCC1C2C | C1CC2CC1C2 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
76,345 | 2.30837 | 1.35433 | 0.97579 | 4.1257 | 84.06 | -0.2367 | 0.0241 | 0.2608 | 1,294.0617 | 0.192901 | -404.375543 | -404.36537 | -404.364426 | -404.41116 | 37.005 | CC1C(C)N(C=O)C1C | CC1C(C)N(C=O)C1C | true | CCC1C(C)C(C)C1C | C1CNC1 | 127.187 | 35.991 | 0.8715 | 1 | 0 |
32,399 | 6.47294 | 0.86848 | 0.76941 | 5.0937 | 73.79 | -0.2413 | -0.0375 | 0.2038 | 1,371.295 | 0.102312 | -432.911058 | -432.902863 | -432.901919 | -432.944683 | 28.938 | OCC1=CNC(=N1)C#N | N#Cc1nc(CO)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 123.115 | 29.2255 | -0.22632 | 3 | 2 |
79,963 | 1.79815 | 1.73216 | 1.52957 | 0.2003 | 90.4 | -0.2203 | 0.0219 | 0.2421 | 1,117.8136 | 0.205736 | -351.16317 | -351.153941 | -351.152997 | -351.196122 | 36.588 | CC1C2C=CC(C)C12C | CC1C=CC2C(C)C12C | false | CC1CCC2C(C)C12C | C1=CC2CC2C1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
68,220 | 3.46284 | 1.30394 | 1.22594 | 1.3355 | 82.22 | -0.2514 | 0.0777 | 0.3291 | 1,114.7385 | 0.184008 | -387.06917 | -387.061437 | -387.060493 | -387.100786 | 32.592 | OC12CC(C1)C1(CC1)C2 | OC12CC(C1)C1(CC1)C2 | true | CC12CC(C1)C1(CC1)C2 | C1C2CC1C1(CC1)C2 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
85,057 | 2.1977 | 1.54199 | 1.14721 | 3.2091 | 82.67 | -0.25 | 0.0331 | 0.2831 | 1,188.1357 | 0.194482 | -404.38626 | -404.376778 | -404.375834 | -404.420109 | 36.256 | CC1OC(=N)C(C)C1C | CC1OC(=N)C(C)C1C | true | CC1CC(C)C(C)C1C | N=C1CCCO1 | 127.187 | 36.6017 | 1.65457 | 2 | 1 |
114,233 | 3.27769 | 0.92694 | 0.8721 | 2.8142 | 79.24 | -0.2538 | 0.073 | 0.3268 | 1,430.9066 | 0.180582 | -424.196707 | -424.187092 | -424.186148 | -424.231518 | 35.728 | CC1OC11CC(CO)C1 | CC1OC12CC(CO)C2 | false | CCC1CC2(C1)CC2C | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
46,922 | 3.34642 | 1.34832 | 1.04566 | 4.033 | 75.58 | -0.2323 | 0.0561 | 0.2884 | 1,143.3395 | 0.163184 | -419.23842 | -419.230504 | -419.22956 | -419.270798 | 31.167 | O=C1NCC2CC2CN1 | O=C1NCC2CC2CN1 | true | CC1CCC2CC2CC1 | O=C1NCC2CC2CN1 | 126.159 | 32.9984 | -0.0647 | 1 | 2 |
84,221 | 2.9507 | 1.52895 | 1.29323 | 1.7344 | 82.53 | -0.2079 | -0.0321 | 0.1759 | 1,048.5152 | 0.158673 | -385.786842 | -385.779022 | -385.778077 | -385.818561 | 31.931 | CC1C=C2CC3(O)C1C23 | CC1C=C2CC3(O)C2C13 | false | CC1CC2CC3(C)C1C23 | C1=C2CC3C(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
75,567 | 2.33544 | 1.59798 | 1.20131 | 1.5101 | 87.85 | -0.2121 | 0.0225 | 0.2347 | 1,154.2438 | 0.196883 | -367.200685 | -367.192217 | -367.191273 | -367.233311 | 33.666 | CC1=CCCCC2NC12 | CC1=CCCCC2NC12 | true | CC1CCCCC2CC12 | C1=CC2NC2CCC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
55,575 | 2.57364 | 1.12122 | 0.79068 | 5.8494 | 69.52 | -0.2494 | -0.0097 | 0.2397 | 1,357.1465 | 0.110601 | -453.976624 | -453.967073 | -453.966129 | -454.012488 | 33.693 | NC(=O)NC(=O)CC#C | C#CCC(=O)NC(N)=O | false | CCCC(C)CC(C)C | 126.115 | 31.1761 | -0.7954 | 2 | 2 | |
112,773 | 2.26861 | 1.24777 | 0.90236 | 5.0398 | 81.01 | -0.2364 | 0.018 | 0.2544 | 1,346.0678 | 0.170965 | -399.31131 | -399.301639 | -399.300695 | -399.346104 | 35.184 | CCN1CC(N)C1C#N | CCN1CC(N)C1C#N | true | CCC1CC(C)C1CC | C1CNC1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
40,036 | 3.51681 | 1.55985 | 1.43917 | 1.8531 | 73.96 | -0.2321 | 0.0758 | 0.3078 | 955.1282 | 0.14977 | -401.885215 | -401.878578 | -401.877634 | -401.916077 | 27.528 | C1OC11CC2CN3C2C13 | C1C2CC3(CO3)C3C2N13 | false | C1C2CC3(CC3)C3C1C23 | C1C2CC3(CO3)C3C2N13 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
12,743 | 3.17473 | 1.76739 | 1.47438 | 0.8847 | 77.82 | -0.2497 | 0.0498 | 0.2996 | 938.6184 | 0.152797 | -310.612622 | -310.604669 | -310.603724 | -310.644511 | 30.815 | CC12CC1CC2C#C | C#CC1CC2CC12C | false | CCC1CC2CC12C | C1CC2CC12 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
32,124 | 3.78344 | 1.19719 | 0.91493 | 1.6498 | 77.01 | -0.2132 | -0.0112 | 0.2021 | 1,229.4082 | 0.126707 | -434.147038 | -434.138843 | -434.137898 | -434.180349 | 29.949 | CNC1=NC=CC(O)=N1 | CNc1nccc(O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 125.131 | 33.2435 | 0.2239 | 4 | 2 |
109,403 | 2.51748 | 1.40607 | 1.07501 | 3.84 | 71.83 | -0.2497 | -0.0202 | 0.2296 | 1,159.3974 | 0.14666 | -439.065222 | -439.056403 | -439.055459 | -439.098731 | 32.77 | CC12CN1C(=O)C2CO | CC12CN1C(=O)C2CO | true | CCC1C(C)C2CC12C | O=C1CC2CN12 | 127.143 | 30.6938 | -0.7906 | 2 | 1 |
46,846 | 2.80947 | 1.82692 | 1.49302 | 4.4254 | 71.88 | -0.2421 | -0.012 | 0.2301 | 919.4566 | 0.139244 | -421.871393 | -421.864666 | -421.863722 | -421.902451 | 27.041 | O=C1OCC2CC1C=C2 | O=C1OCC2C=CC1C2 | false | CC1CCC2CCC1C2 | O=C1OCC2C=CC1C2 | 124.139 | 31.696 | 0.7355 | 2 | 0 |
99,831 | 2.08086 | 1.47234 | 1.13185 | 3.2908 | 66.11 | -0.2519 | 0.0003 | 0.2521 | 1,119.5875 | 0.123576 | -471.211453 | -471.202018 | -471.201073 | -471.245698 | 34.804 | NC(=N)C(O)(CO)C#N | N#CC(O)(CO)C(=N)N | false | CCC(C)(CC)C(C)C | 129.119 | 29.5627 | -1.83065 | 4 | 4 | |
108,996 | 3.31746 | 1.17406 | 1.09221 | 3.2206 | 67.93 | -0.2512 | -0.0041 | 0.2471 | 1,127.4057 | 0.111488 | -457.722025 | -457.714142 | -457.713197 | -457.755001 | 28.959 | OCC1=CC2OC1C2=O | O=C1C2C=C(CO)C1O2 | false | CCC1CC2CC1C2C | O=C1C2C=CC1O2 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
90,335 | 2.2416 | 1.53852 | 1.4369 | 0.4709 | 91.57 | -0.2194 | 0.0245 | 0.2439 | 1,120.2601 | 0.20657 | -351.150815 | -351.142072 | -351.141128 | -351.183436 | 35.275 | CC1CC2=CCCC12C | CC1CC2=CCCC21C | false | CC1CC2CCCC12C | C1=C2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
97,823 | 5.45563 | 0.63355 | 0.60138 | 0.1029 | 94.18 | -0.2377 | 0.0262 | 0.2639 | 1,929.6234 | 0.182697 | -349.948869 | -349.939274 | -349.93833 | -349.985724 | 34.696 | CCC#CC1CC=CC1 | CCC#CC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
39,593 | 3.07552 | 1.40442 | 1.02989 | 0.2312 | 90.24 | -0.2329 | 0.0273 | 0.2602 | 1,215.4896 | 0.210206 | -351.190888 | -351.183364 | -351.182419 | -351.222425 | 31.804 | C1C=CC2CCCCC12 | C1=CC2CCCCC2C1 | false | C1CCC2CCCC2C1 | C1=CC2CCCCC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
9,264 | 5.44375 | 0.7751 | 0.713 | 0.8848 | 85.01 | -0.2565 | 0.0595 | 0.316 | 1,630.7838 | 0.197523 | -313.049846 | -313.039472 | -313.038528 | -313.085572 | 37.291 | CCC(C)CCC#C | C#CCCC(C)CC | false | CCCCC(C)CC | 110.2 | 37.522 | 2.4459 | 0 | 0 | |
70,739 | 2.53158 | 1.60451 | 1.20692 | 0.5677 | 78.55 | -0.234 | 0.0842 | 0.3182 | 1,108.727 | 0.183622 | -424.20979 | -424.20156 | -424.200616 | -424.242026 | 33.014 | CC12CC1COCCO2 | CC12CC1COCCO2 | true | CC12CCCCCC1C2 | C1COC2CC2CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
119,525 | 4.08495 | 1.00885 | 0.91552 | 1.004 | 84.16 | -0.2267 | 0.0213 | 0.248 | 1,366.4899 | 0.182171 | -387.081831 | -387.073052 | -387.072108 | -387.115538 | 33.749 | CCOC12CC1C=CC2 | CCOC12CC=CC1C2 | false | CCCC12CCCC1C2 | C1=CC2CC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
31,972 | 3.03619 | 1.14995 | 0.87817 | 1.9212 | 77.08 | -0.1866 | 0.0359 | 0.2225 | 1,332.5359 | 0.146873 | -439.092108 | -439.082751 | -439.081807 | -439.12775 | 33.005 | CNC1=CC=C(OC)O1 | CNc1ccc(OC)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 127.143 | 34.8067 | 1.3299 | 3 | 1 |
66,441 | 2.62716 | 1.69156 | 1.35921 | 0.2479 | 72.13 | -0.2126 | 0.0637 | 0.2762 | 995.4676 | 0.133403 | -421.707882 | -421.69968 | -421.698736 | -421.739958 | 32.417 | CC12C3C4C1C2(O)C34O | CC12C3C4C1C2(O)C43O | false | CC12C3C1C1(C)C3C21C | C12C3C1C1C2C31 | 124.139 | 28.4766 | -0.6421 | 2 | 2 |
50,807 | 4.16021 | 0.96598 | 0.78395 | 2.136 | 71.12 | -0.2517 | -0.1031 | 0.1486 | 1,346.5105 | 0.087182 | -452.739434 | -452.730448 | -452.729504 | -452.774092 | 30.74 | N=CNC(=O)C(=O)C#C | C#CC(=O)C(=O)NC=N | false | CCCC(C)C(C)CC | 124.099 | 30.7664 | -1.08803 | 3 | 2 | |
17,633 | 3.49549 | 1.52635 | 1.2698 | 2.4927 | 64.57 | -0.2458 | -0.0327 | 0.2131 | 995.7909 | 0.141055 | -400.989388 | -400.98095 | -400.980006 | -401.02276 | 30.388 | CC(=O)C(O)C1CN1 | CC(=O)C(O)C1CN1 | true | CC(C)C(C)C1CC1 | C1CN1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
126,914 | 3.4091 | 1.03356 | 0.80462 | 4.2747 | 71.51 | -0.199 | -0.0155 | 0.1835 | 1,381.57 | 0.122675 | -471.176039 | -471.166795 | -471.165851 | -471.211094 | 32.33 | CCNC1=C(O)N=NO1 | CCNc1onnc1O | false | CCCC1CCCC1C | c1conn1 | 129.119 | 30.1265 | 0.207 | 5 | 2 |
37,717 | 3.57627 | 1.93044 | 1.48498 | 1.9581 | 79.87 | -0.224 | 0.0069 | 0.2309 | 897.1978 | 0.150531 | -364.716456 | -364.710356 | -364.709412 | -364.746441 | 26.531 | C1N2C3C4CC=CC13C24 | C1=CC23CN4C2C(C1)C43 | false | C1CC2C3C4CC3(C1)C24 | C1=CC23CN4C2C(C1)C43 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
168 | 10.04746 | 9.93509 | 4.99548 | 5.498 | 35.27 | -0.2551 | 0.0164 | 0.2715 | 266.6747 | 0.059116 | -242.196351 | -242.192733 | -242.191789 | -242.222534 | 12.36 | N1C=NN=C1 | c1nnc[nH]1 | false | C1CCCC1 | c1nnc[nH]1 | 69.067 | 16.3827 | -0.1953 | 2 | 1 |
109,994 | 1.92514 | 1.55422 | 1.16813 | 4.154 | 71.51 | -0.2412 | -0.0288 | 0.2124 | 1,149.9395 | 0.157019 | -460.142389 | -460.132776 | -460.131831 | -460.177541 | 34.223 | CC1OC(C=O)C1CO | CC1OC(C=O)C1CO | true | CCC1CC(C)C1CC | C1COC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
94,291 | 2.7711 | 1.50116 | 1.18653 | 1.4852 | 82.22 | -0.2324 | 0.076 | 0.3084 | 1,121.0843 | 0.183412 | -387.044534 | -387.036239 | -387.035295 | -387.077438 | 32.831 | OC1CCC11C2CCC12 | OC1CCC12C1CCC12 | false | CC1CCC12C1CCC12 | C1CC2(C1)C1CCC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
32,379 | 6.4469 | 0.87077 | 0.77449 | 5.1965 | 76.77 | -0.2626 | -0.0611 | 0.2016 | 1,413.5084 | 0.113187 | -416.855336 | -416.847207 | -416.846263 | -416.888737 | 28.966 | CCC1=COC(=N1)C#N | CCc1coc(C#N)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 122.127 | 30.596 | 1.10868 | 3 | 0 |
56,590 | 2.42277 | 1.17851 | 1.03204 | 2.1029 | 80.97 | -0.2359 | 0.043 | 0.2788 | 1,277.5535 | 0.168479 | -403.070581 | -403.06068 | -403.059735 | -403.105642 | 36.931 | CC(C(O)C#C)N1CC1 | C#CC(O)C(C)N1CC1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
107,433 | 2.70382 | 1.45912 | 1.3272 | 1.3202 | 80.97 | -0.2337 | 0.0778 | 0.3115 | 1,094.8847 | 0.18341 | -387.056852 | -387.048701 | -387.047757 | -387.089249 | 32.65 | COC12CC1CC1CC21 | COC12CC1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
120,178 | 5.39705 | 0.84371 | 0.82156 | 2.1263 | 74.63 | -0.2475 | -0.0045 | 0.243 | 1,438.7513 | 0.14662 | -439.012659 | -439.004065 | -439.003121 | -439.046763 | 31.319 | CCOC1C2NC1C2=O | CCOC1C2NC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1N2 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
109,999 | 1.97255 | 1.38003 | 0.86972 | 3.9173 | 77.85 | -0.2398 | 0.0222 | 0.2621 | 1,343.3076 | 0.169689 | -440.295005 | -440.285159 | -440.284215 | -440.330385 | 35.061 | CCC1C(O)CN1C=O | CCC1C(O)CN1C=O | true | CCC1CC(C)C1CC | C1CNC1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
101,756 | 2.87338 | 0.65668 | 0.56288 | 0.763 | 92.64 | -0.2398 | 0.0433 | 0.2831 | 2,073.7559 | 0.201636 | -388.267209 | -388.255258 | -388.254314 | -388.306699 | 40.778 | CCC(C)OCC#CC | CC#CCOC(C)CC | false | CCCCCC(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
13,617 | 3.25686 | 1.24581 | 1.01826 | 1.0376 | 71.21 | -0.255 | 0.0666 | 0.3216 | 1,205.346 | 0.174777 | -386.120827 | -386.111222 | -386.110278 | -386.155442 | 34.421 | CC(CO)C1OC1C | CC(CO)C1OC1C | true | CCC(C)C1CC1C | C1CO1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
12,458 | 3.825 | 2.01476 | 1.39522 | 2.3958 | 60.38 | -0.2584 | -0.0129 | 0.2455 | 836.5582 | 0.11005 | -415.90289 | -415.896256 | -415.895311 | -415.934029 | 24.436 | O=C1NC=NCCO1 | O=C1NC=NCCO1 | true | CC1CCCCCC1 | O=C1NC=NCCO1 | 114.104 | 27.8427 | -0.2455 | 3 | 1 |
35,916 | 2.81272 | 1.58526 | 1.2517 | 4.1987 | 71.9 | -0.2446 | 0.024 | 0.2686 | 1,016.3227 | 0.138118 | -417.981804 | -417.974301 | -417.973357 | -418.01404 | 28.665 | N#CC1COCC2CN12 | N#CC1COCC2CN12 | true | CCC1CCCC2CC12 | C1CN2CC2CO1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
94,239 | 3.16038 | 0.96293 | 0.89216 | 1.2616 | 79.05 | -0.2523 | -0.0276 | 0.2247 | 1,388.4618 | 0.179374 | -424.222199 | -424.212105 | -424.211161 | -424.257981 | 36.201 | CC1OCC1(C)CC=O | CC1OCC1(C)CC=O | true | CCCC1(C)CCC1C | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
126,256 | 2.98911 | 1.19463 | 0.92202 | 0.9849 | 79.7 | -0.2007 | 0.0309 | 0.2316 | 1,315.382 | 0.15884 | -419.239023 | -419.229062 | -419.228118 | -419.274638 | 35.289 | CCC1=C(O)C(C)=NN1 | CCc1[nH]nc(C)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 126.159 | 34.3675 | 0.98612 | 2 | 2 |
91,845 | 3.80555 | 1.20685 | 1.10349 | 3.8181 | 73.65 | -0.2277 | -0.0002 | 0.2275 | 1,125.6678 | 0.136413 | -417.99178 | -417.983677 | -417.982733 | -418.024459 | 30.267 | CN1CC2OC2(C1)C#N | CN1CC2OC2(C#N)C1 | false | CCC12CC(C)CC1C2 | C1NCC2OC12 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
31,027 | 2.47112 | 1.20033 | 0.8627 | 0.9805 | 88.09 | -0.1829 | 0.054 | 0.2369 | 1,416.1521 | 0.182606 | -383.318716 | -383.30836 | -383.307416 | -383.354861 | 37.26 | CCC1=C(N)NC(C)=C1 | CCc1cc(C)[nH]c1N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
11,997 | 3.20863 | 1.97799 | 1.74869 | 0.1954 | 79.37 | -0.2254 | 0.0236 | 0.249 | 882.1765 | 0.17765 | -311.873696 | -311.866065 | -311.865121 | -311.904778 | 31.014 | CC1(C)C=CC2CC12 | CC1(C)C=CC2CC21 | false | CC1(C)CCC2CC21 | C1=CC2CC2C1 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
13,071 | 4.01882 | 1.15786 | 0.98964 | 1.8907 | 76.65 | -0.245 | 0.046 | 0.2911 | 1,227.6668 | 0.152001 | -347.766873 | -347.757638 | -347.756694 | -347.80284 | 31.488 | CC#CC1COC1C | CC#CC1COC1C | true | CCCC1CCC1C | C1COC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
50,164 | 5.36164 | 0.85166 | 0.83208 | 2.7536 | 74.6 | -0.2478 | 0.0187 | 0.2666 | 1,386.6986 | 0.147401 | -439.064753 | -439.056093 | -439.055148 | -439.101211 | 30.07 | O=CN1CC2(COC2)C1 | O=CN1CC2(COC2)C1 | true | CCC1CC2(CCC2)C1 | C1NCC12COC2 | 127.143 | 30.889 | -0.525 | 2 | 0 |
49,713 | 2.73956 | 1.43154 | 1.37664 | 4.0592 | 79.28 | -0.2376 | 0.0328 | 0.2703 | 1,060.3492 | 0.174769 | -403.194006 | -403.186443 | -403.185499 | -403.226635 | 29.601 | O=CN1C2CCC1CC2 | O=CN1C2CCC1CC2 | true | CCC1C2CCC1CC2 | C1CC2CCC1N2 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
59,951 | 2.23363 | 1.08724 | 0.90095 | 2.5324 | 89.21 | -0.2454 | -0.0169 | 0.2285 | 1,472.9212 | 0.225015 | -389.518305 | -389.506767 | -389.505823 | -389.554751 | 42.461 | CC(C)CC(C)(C)C=O | CC(C)CC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
23,616 | 4.08138 | 1.44522 | 1.25682 | 1.34 | 75.37 | -0.2296 | 0.0118 | 0.2414 | 987.4183 | 0.125741 | -400.656736 | -400.650201 | -400.649257 | -400.687478 | 27.219 | ON=C1C2C3C2C2C3C12 | ON=C1C2C3C2C2C1C32 | false | CCC1C2C3C2C2C1C32 | N=C1C2C3C2C2C1C32 | 121.139 | 30.1615 | 0.5682 | 2 | 1 |
77,432 | 2.34325 | 1.4944 | 1.20155 | 4.0009 | 77.34 | -0.2363 | -0.0062 | 0.2301 | 1,117.8546 | 0.156457 | -423.023932 | -423.014329 | -423.013385 | -423.057957 | 35.46 | CC12CC(=O)C1(C)C2O | CC12CC(=O)C1(C)C2O | true | CC1CC2(C)C(C)C12C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
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