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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
31,930 | 3.27201 | 1.09432 | 0.86133 | 2.2365 | 76.76 | -0.2588 | -0.066 | 0.1927 | 1,321.3346 | 0.124239 | -437.941023 | -437.932637 | -437.931693 | -437.975217 | 29.464 | CCC1=NC=C(O1)C=O | CCc1ncc(C=O)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 125.127 | 31.2685 | 1.0495 | 3 | 0 |
69,708 | 4.07021 | 1.37292 | 1.2552 | 3.7565 | 68.22 | -0.2554 | -0.013 | 0.2424 | 1,011.3388 | 0.124154 | -437.849207 | -437.841839 | -437.840894 | -437.880921 | 28.46 | CC12CN1C1C2OC1=O | CC12CN1C1C(=O)OC12 | false | CC1CC2C1C1CC21C | O=C1OC2C3CN3C12 | 125.127 | 28.779 | -0.6317 | 3 | 0 |
64,022 | 2.10427 | 1.84208 | 1.36771 | 1.7431 | 83.28 | -0.2416 | 0.01 | 0.2516 | 1,064.5592 | 0.18175 | -387.090118 | -387.081363 | -387.080418 | -387.122922 | 34.709 | CC1(C)CC=CC11CO1 | CC1(C)CC=CC12CO2 | false | CC1(C)CCCC12CC2 | C1=CC2(CC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
13,757 | 3.72975 | 1.42853 | 1.2281 | 5.2615 | 56.45 | -0.2526 | -0.0425 | 0.2101 | 964.7016 | 0.093291 | -435.74582 | -435.73769 | -435.736746 | -435.77958 | 27.817 | NC(=O)C1OC1C=O | NC(=O)C1OC1C=O | true | CCC1CC1C(C)C | C1CO1 | 115.088 | 23.9194 | -1.562 | 3 | 1 |
115,551 | 2.02766 | 1.54838 | 1.14087 | 2.411 | 73.31 | -0.2619 | 0.0121 | 0.2741 | 1,144.7881 | 0.145741 | -439.070911 | -439.061474 | -439.06053 | -439.105223 | 34.162 | COC1CCC1(O)C#N | COC1CCC1(O)C#N | true | CCC1CCC1(C)CC | C1CCC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
68,623 | 2.44705 | 1.66959 | 1.36575 | 5.7518 | 72.34 | -0.2536 | 0.0224 | 0.276 | 994.0029 | 0.137792 | -417.991577 | -417.983904 | -417.98296 | -418.023484 | 30.145 | NC12CC(OC1)C2C#N | N#CC1C2CC1(N)CO2 | false | CCC1C2CCC1(C)C2 | C1OC2CC1C2 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
1,679 | 3.85102 | 2.16158 | 1.53733 | 3.5809 | 61.53 | -0.2284 | 0.0631 | 0.2915 | 835.258 | 0.148116 | -343.07653 | -343.067896 | -343.066952 | -343.109942 | 30.029 | CCN(C)C(N)=O | CCN(C)C(N)=O | true | CCC(C)C(C)C | 102.137 | 27.8874 | 0.0168 | 1 | 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 |
62,150 | 2.886 | 0.78895 | 0.67264 | 2.276 | 76.77 | -0.2588 | 0.0177 | 0.2765 | 1,651.2163 | 0.144117 | -439.038577 | -439.028121 | -439.027177 | -439.075524 | 36.24 | OC(COC=N)CC#C | C#CCC(O)COC=N | false | CCCCC(C)CCC | 127.143 | 34.1925 | -0.00573 | 3 | 2 | |
77,121 | 3.10482 | 1.14027 | 0.96954 | 1.5003 | 77.35 | -0.2447 | -0.0242 | 0.2204 | 1,255.3006 | 0.157416 | -423.00637 | -422.99728 | -422.996336 | -423.040818 | 33.537 | OC1C(CC11CC1)C=O | O=CC1CC2(CC2)C1O | false | CCC1CC2(CC2)C1C | C1CC2(C1)CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
112,932 | 2.80181 | 0.85257 | 0.74485 | 2.8304 | 81.01 | -0.2461 | 0.0225 | 0.2686 | 1,597.5663 | 0.157606 | -422.979344 | -422.969395 | -422.968451 | -423.01647 | 34.631 | CC#CC1CC(CO)O1 | CC#CC1CC(CO)O1 | true | CCCC1CC(CC)C1 | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
36,245 | 4.32654 | 1.09902 | 1.03591 | 3.6117 | 74.78 | -0.2582 | 0.029 | 0.2871 | 1,160.0602 | 0.138063 | -380.824684 | -380.817394 | -380.81645 | -380.857169 | 27.915 | N#CCC1C2C3CC1N23 | N#CCC1C2CC3C1N23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1N23 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
26,828 | 3.45326 | 1.17538 | 0.88237 | 5.3732 | 78.97 | -0.2142 | -0.0574 | 0.1568 | 1,251.702 | 0.11192 | -453.995377 | -453.986679 | -453.985735 | -454.029292 | 30.788 | CC1=C(N)OC(C=O)=N1 | Cc1nc(C=O)oc1N | false | CCC1CC(C)C(C)C1 | c1cocn1 | 126.115 | 31.0399 | 0.37772 | 4 | 1 |
123,311 | 6.73563 | 0.95947 | 0.83983 | 5.1463 | 70.47 | -0.3019 | -0.0947 | 0.2072 | 1,222.3913 | 0.053859 | -430.43122 | -430.424119 | -430.423175 | -430.463155 | 25.143 | C#CC1=NC(=NO1)C#N | C#Cc1nc(C#N)no1 | false | CCC1CCC(CC)C1 | c1ncon1 | 119.083 | 26.948 | -0.07742 | 4 | 0 |
41,535 | 2.77073 | 1.69778 | 1.14545 | 2.6466 | 73.08 | -0.247 | 0.0178 | 0.2648 | 1,058.3893 | 0.149929 | -439.069505 | -439.061945 | -439.061001 | -439.101888 | 28.805 | C1OC2=NCCCOC12 | C1CN=C2OCC2OC1 | false | C1CCC2CCC2CC1 | C1CN=C2OCC2OC1 | 127.143 | 32.611 | 0.204 | 3 | 0 |
2,879 | 6.56897 | 2.12702 | 1.8284 | 2.8947 | 51.08 | -0.2802 | -0.0108 | 0.2693 | 656.5557 | 0.080208 | -339.452428 | -339.446606 | -339.445662 | -339.482639 | 20.072 | N#CC1CN=CO1 | N#CC1CN=CO1 | true | CCC1CCCC1 | C1=NCCO1 | 96.089 | 23.845 | -0.06292 | 3 | 0 |
9,035 | 4.96987 | 1.1701 | 1.03026 | 2.339 | 67.37 | -0.2539 | -0.0655 | 0.1884 | 1,095.3773 | 0.105251 | -378.697313 | -378.688931 | -378.687987 | -378.730343 | 29.982 | NC(C=O)=NCC#C | C#CCN=C(N)C=O | false | CCCCC(C)CC | 110.116 | 31.3864 | -0.8243 | 2 | 1 | |
101,529 | 3.84538 | 0.72234 | 0.66826 | 2.6179 | 86.82 | -0.2629 | -0.0557 | 0.2071 | 1,747.4677 | 0.178542 | -387.081422 | -387.070528 | -387.069583 | -387.118278 | 38.808 | CCC(C)CC(=O)C#C | C#CC(=O)CC(C)CC | false | CCC(C)CC(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
51,141 | 3.40864 | 1.31395 | 1.0535 | 0.9932 | 68.04 | -0.2496 | 0 | 0.2496 | 1,095.1043 | 0.112429 | -453.931199 | -453.923291 | -453.922347 | -453.964335 | 29.156 | N=C1OC2CC12NC=O | N=C1OC2CC12NC=O | true | CCCC12CC1CC2C | N=C1OC2CC12 | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
35,284 | 3.39384 | 0.91607 | 0.81587 | 3.2455 | 81.01 | -0.2559 | 0.013 | 0.2689 | 1,440.7272 | 0.159325 | -382.035566 | -382.026719 | -382.025775 | -382.070022 | 32.543 | N#CC1CN1CC1CC1 | N#CC1CN1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CN1CC1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
24,943 | 4.91449 | 1.28187 | 1.02324 | 4.0514 | 73.09 | -0.1814 | 0.0156 | 0.197 | 1,082.7669 | 0.115136 | -416.873596 | -416.866211 | -416.865267 | -416.905709 | 28.186 | O=C1CC2=C(NC=C2)N1 | O=C1Cc2cc[nH]c2N1 | false | CC1CC2CCCC2C1 | O=C1Cc2cc[nH]c2N1 | 122.127 | 33.1264 | 0.5093 | 1 | 2 |
128,698 | 2.83662 | 1.33362 | 0.91237 | 4.7337 | 67.71 | -0.2522 | -0.0579 | 0.1943 | 1,193.3681 | 0.101699 | -470.004781 | -469.996715 | -469.995771 | -470.037998 | 28.011 | COC1=NNN=C1C=O | COc1n[nH]nc1C=O | false | CCC1CCCC1CC | c1cn[nH]n1 | 127.103 | 28.3222 | -0.3742 | 4 | 1 |
25,388 | 3.07039 | 1.43566 | 0.97825 | 2.422 | 73.05 | -0.2537 | -0.1062 | 0.1475 | 1,102.9936 | 0.08979 | -452.781599 | -452.774325 | -452.773381 | -452.813855 | 26.413 | N=C1OC(C=O)=NC=C1 | N=c1ccnc(C=O)o1 | false | CCC1CCCC(C)C1 | N=c1ccnco1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
103,716 | 2.84383 | 1.19747 | 0.99011 | 5.2511 | 80.76 | -0.2283 | 0.0276 | 0.2559 | 1,261.8956 | 0.169304 | -399.308883 | -399.298489 | -399.297544 | -399.343907 | 38.253 | CNC1(C)CC1(N)C#N | CNC1(C)CC1(N)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
48,728 | 3.59475 | 1.47231 | 1.31354 | 3.835 | 76.16 | -0.2374 | -0.0322 | 0.2052 | 1,000.9977 | 0.14925 | -401.898086 | -401.891089 | -401.890145 | -401.929475 | 28.332 | O=CC12CN1C1CC2C1 | O=CC12CN1C1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2CC1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
129,910 | 3.06087 | 1.4294 | 1.10133 | 4.3894 | 68.36 | -0.2221 | -0.0541 | 0.1679 | 1,065.9963 | 0.113264 | -450.124618 | -450.116597 | -450.115653 | -450.157559 | 29.09 | NC1=CN=NN1CC=O | Nc1cnnn1CC=O | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.119 | 30.4984 | -0.9408 | 5 | 1 |
121,620 | 3.27104 | 0.79889 | 0.71239 | 1.9794 | 69.15 | -0.2714 | -0.0032 | 0.2682 | 1,613.5071 | 0.156465 | -497.328767 | -497.318295 | -497.317351 | -497.365667 | 36.489 | CC(O)C(=O)OCCO | CC(O)C(=O)OCCO | true | CCCCC(C)C(C)C | 134.131 | 29.7256 | -1.0973 | 4 | 2 | |
118,186 | 2.41243 | 0.82541 | 0.69831 | 3.339 | 83.69 | -0.2411 | 0.0592 | 0.3003 | 1,741.7853 | 0.204776 | -421.66459 | -421.653373 | -421.652429 | -421.702122 | 40.443 | CCCC(C)NC(N)=O | CCCC(C)NC(N)=O | true | CCCC(C)CC(C)C | 130.191 | 37.0891 | 0.8433 | 1 | 2 | |
119,664 | 3.86013 | 1.06724 | 0.97073 | 2.618 | 80.32 | -0.2271 | 0.0809 | 0.3081 | 1,295.6101 | 0.170545 | -403.033173 | -403.024809 | -403.023865 | -403.066835 | 31.39 | COCC12CN3C1CC23 | COCC12CN3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CN2C13 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
88,983 | 3.03483 | 1.0256 | 0.95598 | 1.4955 | 82.93 | -0.2163 | 0.0863 | 0.3026 | 1,371.5044 | 0.192643 | -404.295665 | -404.285897 | -404.284953 | -404.330669 | 36.262 | CC1OC1CN1CC1C | CC1OC1CN1CC1C | true | CC1CC1CC1CC1C | C1OC1CN1CC1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
106,494 | 2.34875 | 1.53893 | 1.21873 | 1.1868 | 84.87 | -0.2577 | 0.0766 | 0.3343 | 1,159.9345 | 0.20696 | -388.288948 | -388.280064 | -388.27912 | -388.32223 | 35.279 | CCC12CC(C1)CC2O | CCC12CC(CC1O)C2 | false | CCC12CC(CC1C)C2 | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
19,058 | 3.55232 | 2.36065 | 2.18676 | 2.4962 | 61.86 | -0.2367 | 0.0755 | 0.3122 | 707.6484 | 0.132807 | -383.701127 | -383.69524 | -383.694296 | -383.730821 | 24.576 | OC1CC2OC3C2C13 | OC1CC2OC3C1C23 | false | CC1CC2CC3C1C23 | C1CC2C3OC1C23 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
3,588 | 4.8259 | 3.20972 | 2.52976 | 2.5578 | 59.65 | -0.2224 | 0.0672 | 0.2895 | 582.766 | 0.128436 | -304.643392 | -304.638143 | -304.637199 | -304.672049 | 21.623 | C1C2NC2C2NC12 | C1C2NC2C2NC12 | true | C1C2CC2C2CC12 | C1C2NC2C2NC12 | 96.133 | 26.0404 | -0.9291 | 2 | 2 |
59,146 | 3.11429 | 1.33255 | 1.2245 | 1.4723 | 78.62 | -0.2138 | 0.0481 | 0.2618 | 1,126.844 | 0.168704 | -403.043522 | -403.034886 | -403.033942 | -403.077033 | 33.509 | CC(C)N1C2C3OC3C12 | CC(C)N1C2C3OC3C21 | false | CC(C)C1C2C3CC3C12 | N1C2C1C1OC21 | 125.171 | 33.212 | 0.2286 | 2 | 0 |
67,663 | 3.02853 | 1.89105 | 1.65907 | 1.3112 | 69.61 | -0.229 | 0.0728 | 0.3018 | 865.9265 | 0.137867 | -421.776093 | -421.76973 | -421.768785 | -421.806379 | 27.127 | OC12C3CC4OC1C4C23 | OC12C3CC4OC1C4C32 | false | CC12C3CC4CC1C2C43 | C1C2OC3C2C2C1C32 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
16,303 | 3.54505 | 1.69811 | 1.40273 | 3.8306 | 69.53 | -0.2439 | -0.0403 | 0.2035 | 931.7016 | 0.141422 | -363.827027 | -363.819278 | -363.818334 | -363.859045 | 28.652 | CC1CN2CC12C=O | CC1CN2CC12C=O | true | CCC12CC1CC2C | C1CN2CC12 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
16,174 | 4.21983 | 1.54714 | 1.34572 | 1.7336 | 74.09 | -0.2509 | 0.0883 | 0.3392 | 1,005.4285 | 0.177968 | -349.016059 | -349.00818 | -349.007236 | -349.048194 | 30.304 | CCC12CCCC1O2 | CCC12CCCC1O2 | true | CCC12CCCC1C2 | C1CC2OC2C1 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
10,202 | 3.37492 | 1.32187 | 1.00979 | 2.4085 | 65.56 | -0.2666 | 0.0114 | 0.278 | 1,165.4012 | 0.13962 | -400.980435 | -400.970778 | -400.969834 | -401.015739 | 31.929 | COCC(OC)C#N | COCC(C#N)OC | false | CCCC(CC)CC | 115.132 | 28.286 | 0.17138 | 3 | 0 | |
127,565 | 3.12201 | 1.46524 | 1.00984 | 6.4843 | 75.88 | -0.2329 | -0.0482 | 0.1847 | 1,131.2864 | 0.124707 | -434.100301 | -434.091979 | -434.091035 | -434.133622 | 30.055 | CN1N=CC(=O)N=C1C | Cc1nc(=O)cnn1C | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]cn1 | 125.131 | 32.01 | -0.51628 | 4 | 0 |
15,256 | 3.30484 | 1.4381 | 1.23259 | 3.7198 | 63.17 | -0.2411 | -0.0186 | 0.2224 | 1,018.6973 | 0.1278 | -420.843974 | -420.83528 | -420.834336 | -420.877499 | 30.371 | COC1C(O)C1C=O | COC1C(O)C1C=O | true | CCC1C(C)C1CC | C1CC1 | 116.116 | 26.3578 | -0.809 | 3 | 1 |
102,074 | 2.42874 | 1.12384 | 0.8099 | 5.4451 | 73.26 | -0.2416 | -0.0337 | 0.2079 | 1,388.665 | 0.154924 | -460.171453 | -460.160845 | -460.1599 | -460.208055 | 36.494 | CC(C=O)C(CO)C=O | CC(C=O)C(C=O)CO | false | CCC(C)C(CC)CC | 130.143 | 31.8678 | -0.3712 | 3 | 1 | |
72,362 | 2.33052 | 1.67375 | 1.46416 | 2.5763 | 80.02 | -0.2353 | -0.0173 | 0.218 | 1,017.7858 | 0.159385 | -385.918128 | -385.910064 | -385.90912 | -385.950638 | 31.483 | CC12CC=CC1CC2=O | CC12CC=CC1CC2=O | true | CC1CC2CCCC12C | O=C1CC2C=CCC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
72,151 | 2.5807 | 2.02485 | 1.78032 | 2.0119 | 69.03 | -0.2085 | 0.0632 | 0.2716 | 864.5001 | 0.150678 | -439.054784 | -439.048235 | -439.047291 | -439.085201 | 27.885 | OC12CN3CC1OC2C3 | OC12CN3CC1OC2C3 | true | CC12CC3CC1CC2C3 | C1C2OC3CN1CC23 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
73,422 | 2.57602 | 2.31715 | 1.57377 | 2.9604 | 72.49 | -0.2362 | 0.0655 | 0.3017 | 878.2873 | 0.15013 | -401.895341 | -401.888699 | -401.887754 | -401.925928 | 27.955 | OC12CCC3C4C1N4C23 | OC12CCC3C4C1N4C32 | false | CC12CCC3C4C(C31)C42 | C1CC2C3C1C1C2N31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
124,282 | 2.78162 | 1.55794 | 1.00567 | 1.9326 | 70.92 | -0.2231 | -0.047 | 0.1761 | 1,109.7474 | 0.113917 | -450.161661 | -450.153334 | -450.15239 | -450.194917 | 30.357 | CC(=O)C1=NNN=C1N | CC(=O)c1n[nH]nc1N | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 126.119 | 30.7996 | -0.4105 | 4 | 2 |
48,006 | 5.13053 | 0.74132 | 0.70562 | 3.2937 | 81.58 | -0.2496 | -0.0653 | 0.1844 | 1,564.8965 | 0.123577 | -400.671952 | -400.663564 | -400.66262 | -400.706461 | 29.638 | O=CC#CC1CC2CN12 | O=CC#CC1CC2CN12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
46,066 | 2.82205 | 1.37305 | 1.17028 | 3.3429 | 67.5 | -0.2431 | -0.0209 | 0.2221 | 1,085.9006 | 0.135442 | -458.95464 | -458.946681 | -458.945737 | -458.987988 | 29.468 | O=C1COC(C1)C1CO1 | O=C1COC(C2CO2)C1 | false | CC1CCC(C2CC2)C1 | O=C1COC(C2CO2)C1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
59,505 | 2.38387 | 1.08202 | 0.81332 | 2.6988 | 83.46 | -0.2383 | -0.0239 | 0.2144 | 1,466.0957 | 0.191184 | -404.328386 | -404.317998 | -404.317054 | -404.364473 | 37.497 | CC(C)C1CN1CC=O | CC(C)C1CN1CC=O | true | CCCC1CC1C(C)C | C1CN1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
31,878 | 3.86577 | 0.9547 | 0.80513 | 1.989 | 93.39 | -0.1934 | 0.0026 | 0.196 | 1,437.9682 | 0.147622 | -364.832482 | -364.823475 | -364.822531 | -364.866668 | 33.709 | CCC1=CC=C(N1)C#C | C#Cc1ccc(CC)[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 119.167 | 38.1057 | 1.5584 | 0 | 1 |
27,050 | 3.01965 | 1.21025 | 0.93687 | 2.2517 | 76.35 | -0.218 | -0.0221 | 0.1959 | 1,228.0687 | 0.134756 | -421.872116 | -421.86331 | -421.862365 | -421.9067 | 31.2 | CC1=C(CC=O)C=CO1 | Cc1occc1CC=O | false | CCCC1CCCC1C | c1ccoc1 | 124.139 | 33.213 | 1.32942 | 2 | 0 |
88,759 | 3.85811 | 1.05653 | 0.92827 | 3.215 | 79.18 | -0.2326 | 0.0744 | 0.307 | 1,311.7344 | 0.170802 | -403.076573 | -403.068086 | -403.067142 | -403.1103 | 32.202 | CC1OC1C1CC2CN12 | CC1OC1C1CC2CN21 | false | CC1CC1C1CC2CC21 | C1OC1C1CC2CN21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
571 | 10.85908 | 1.95333 | 1.7863 | 0.6877 | 58.69 | -0.2584 | 0.0556 | 0.314 | 694.8847 | 0.118801 | -233.249538 | -233.243054 | -233.24211 | -233.279588 | 23.656 | C#CCC1CC1 | C#CCC1CC1 | true | CCCC1CC1 | C1CC1 | 80.13 | 26.174 | 1.4197 | 0 | 0 |
56,484 | 2.89795 | 1.10082 | 0.8301 | 4.117 | 66.34 | -0.2779 | -0.0482 | 0.2297 | 1,297.7546 | 0.099959 | -470.030065 | -470.021024 | -470.02008 | -470.064929 | 31.171 | OC(C#N)C(=O)NC=N | N#CC(O)C(=O)NC=N | false | CCCC(C)C(C)CC | 127.103 | 28.5462 | -1.40585 | 4 | 3 | |
59,286 | 2.56876 | 1.31703 | 1.0826 | 3.0754 | 81.71 | -0.2067 | 0.0013 | 0.2081 | 1,221.7239 | 0.170472 | -403.205346 | -403.19616 | -403.195216 | -403.239604 | 34.318 | CC(C)N1C=CCC1=O | CC(C)N1C=CCC1=O | true | CC(C)C1CCCC1C | O=C1CC=CN1 | 125.171 | 35.739 | 1.1408 | 1 | 0 |
49,565 | 2.17022 | 1.7073 | 1.15127 | 3.983 | 76.74 | -0.2265 | -0.0194 | 0.207 | 1,093.8752 | 0.147131 | -401.887772 | -401.879666 | -401.878721 | -401.921052 | 30.783 | O=CC1C2NC2C11CC1 | O=CC1C2NC2C12CC2 | false | CCC1C2CC2C12CC2 | C1CC12CC1NC12 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
82,144 | 3.11071 | 1.14604 | 0.97268 | 3.2764 | 75.37 | -0.2488 | -0.0236 | 0.2252 | 1,237.5723 | 0.157181 | -422.995425 | -422.986498 | -422.985553 | -423.029985 | 32.553 | CC1C2OC2C1CC=O | CC1C(CC=O)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
92,949 | 2.40257 | 1.43814 | 1.22097 | 3.1839 | 77.32 | -0.242 | -0.0313 | 0.2107 | 1,108.2349 | 0.157703 | -423.044863 | -423.035746 | -423.034802 | -423.078775 | 34.087 | CC1(C=O)C=CCC1O | CC1(C=O)C=CCC1O | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
70,375 | 2.41168 | 1.60668 | 1.35681 | 3.7005 | 72.3 | -0.2431 | 0.0067 | 0.2498 | 1,020.1162 | 0.13491 | -417.971998 | -417.963378 | -417.962434 | -418.004714 | 32.992 | CC1(OC2CC12N)C#N | CC1(C#N)OC2CC21N | false | CCC1(C)CC2CC21C | C1OC2CC12 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
118,841 | 2.50168 | 0.8243 | 0.69674 | 1.3636 | 90.33 | -0.255 | 0.0788 | 0.3339 | 1,757.2777 | 0.226892 | -389.481657 | -389.470361 | -389.469417 | -389.518515 | 41.192 | CCCC1(C)CC1CO | CCCC1(C)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
21,692 | 3.48339 | 2.47614 | 1.44783 | 0.5746 | 61.01 | -0.2395 | -0.0472 | 0.1923 | 777.093 | 0.085568 | -410.829783 | -410.823144 | -410.8222 | -410.860591 | 24.665 | NC1=NOC=NC1=N | N=c1nconc1N | false | CC1CCCCC1C | N=c1cnocn1 | 112.092 | 24.5651 | -0.86873 | 5 | 2 |
120,053 | 4.95142 | 0.94122 | 0.88804 | 2.0366 | 79 | -0.2364 | 0.0813 | 0.3176 | 1,370.1379 | 0.171445 | -403.061545 | -403.053363 | -403.052419 | -403.094825 | 30.914 | COCC1C2C3C1CN23 | COCC1C2CN3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CN3C1C23 | 125.171 | 33.138 | -0.0548 | 2 | 0 |
89,131 | 2.25376 | 1.63966 | 1.17332 | 4.5497 | 76.36 | -0.2684 | 0.02 | 0.2884 | 1,094.9316 | 0.147516 | -401.940674 | -401.932133 | -401.931189 | -401.973463 | 32.708 | CC12CC(O)C1C2C#N | CC12CC(O)C1C2C#N | true | CCC1C2C(C)CC12C | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
47,081 | 3.11978 | 1.55541 | 1.08813 | 4.8968 | 77.6 | -0.1976 | -0.0087 | 0.1889 | 1,068.6474 | 0.139611 | -418.047865 | -418.040408 | -418.039464 | -418.079813 | 28.729 | O=C1NCC2CNC=C12 | O=C1NCC2CNC=C12 | true | CC1CCC2CCCC12 | O=C1NCC2CNC=C12 | 124.143 | 32.5854 | -0.7805 | 2 | 2 |
121,592 | 4.09403 | 0.72016 | 0.64418 | 0.4621 | 75 | -0.2388 | -0.0277 | 0.2111 | 1,759.0621 | 0.158928 | -456.425426 | -456.415148 | -456.414204 | -456.462345 | 36.046 | CCCNC(=O)C(N)=O | CCCNC(=O)C(N)=O | true | CCCCC(C)C(C)C | 130.147 | 32.4951 | -1.0021 | 2 | 2 | |
45,683 | 3.59632 | 1.48425 | 1.13024 | 3.8261 | 72.15 | -0.2424 | 0.0049 | 0.2473 | 1,040.1317 | 0.127204 | -434.057873 | -434.050775 | -434.049831 | -434.089512 | 27.609 | N=C1CN=C2NCC2O1 | N=C1CN=C2NCC2O1 | true | CC1CCC2CCC2C1 | N=C1CN=C2NCC2O1 | 125.131 | 32.9044 | -0.63583 | 4 | 2 |
110,242 | 2.13514 | 1.66585 | 1.10935 | 4.6309 | 69.8 | -0.2669 | 0.0028 | 0.2697 | 1,131.1094 | 0.133619 | -458.950848 | -458.942056 | -458.941112 | -458.984561 | 31.843 | COC1C2C(=O)OC12C | COC1C2C(=O)OC12C | true | CCC1C2C(C)CC12C | O=C1OC2CC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
100,998 | 2.44929 | 1.08198 | 1.00973 | 1.3385 | 88.41 | -0.2519 | 0.067 | 0.319 | 1,404.5851 | 0.227301 | -389.490933 | -389.480279 | -389.479335 | -389.526362 | 40.478 | CCC(C)C1(O)CCC1 | CCC(C)C1(O)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
24,495 | 4.07675 | 1.70687 | 1.20313 | 4.8037 | 76.6 | -0.2368 | -0.0384 | 0.1984 | 939.1224 | 0.106321 | -395.812348 | -395.806364 | -395.80542 | -395.842511 | 24.146 | N1C=CC2=C1C=NC=N2 | c1ncc2[nH]ccc2n1 | false | C1CCC2CCCC2C1 | c1ncc2[nH]ccc2n1 | 119.127 | 33.8887 | 0.9579 | 2 | 1 |
9,267 | 3.18983 | 1.1058 | 0.87197 | 1.2791 | 78.19 | -0.2523 | 0.0351 | 0.2874 | 1,359.161 | 0.173309 | -348.96675 | -348.956671 | -348.955727 | -349.002315 | 35.714 | CCC(C)OCC#C | C#CCOC(C)CC | false | CCCCC(C)CC | 112.172 | 34.538 | 1.4347 | 1 | 0 | |
48,710 | 3.52141 | 1.32663 | 1.13627 | 3.0515 | 79.88 | -0.242 | -0.0134 | 0.2285 | 1,106.9318 | 0.160651 | -385.887992 | -385.880517 | -385.879573 | -385.919786 | 30.132 | O=CC12CC1C1CC1C2 | O=CC12CC3CC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2CC12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
59,907 | 4.41445 | 0.70051 | 0.65546 | 1.1724 | 79.33 | -0.275 | -0.0222 | 0.2527 | 1,766.9489 | 0.16817 | -440.33191 | -440.321452 | -440.320508 | -440.368675 | 36.499 | CC(C)CC(=O)OC=N | CC(C)CC(=O)OC=N | true | CCCC(C)CC(C)C | 129.159 | 34.3307 | 1.18277 | 3 | 1 | |
117,049 | 4.20103 | 0.79842 | 0.68041 | 1.6131 | 76.13 | -0.2242 | -0.0351 | 0.1891 | 1,671.1144 | 0.157829 | -456.386193 | -456.375542 | -456.374598 | -456.423372 | 36.145 | CCNC(=N)C(=O)OC | CCNC(=N)C(=O)OC | true | CCCC(C)C(C)CC | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
52,289 | 3.89637 | 0.83004 | 0.71914 | 4.8636 | 67.15 | -0.2466 | -0.0296 | 0.2171 | 1,496.4413 | 0.121936 | -475.028299 | -475.019116 | -475.018172 | -475.064099 | 31.021 | O=CCOC1CNC1=O | O=CCOC1CNC1=O | true | CCCCC1CCC1C | O=C1CCN1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
57,475 | 2.48272 | 1.41099 | 1.1155 | 3.7247 | 75.64 | -0.246 | -0.0287 | 0.2173 | 1,170.4904 | 0.168589 | -440.285783 | -440.276209 | -440.275265 | -440.319878 | 36.261 | CC(C)(O)C1NCC1=O | CC(C)(O)C1NCC1=O | true | CC1CCC1C(C)(C)C | O=C1CNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
99,228 | 2.81402 | 0.99062 | 0.82329 | 3.1725 | 74.34 | -0.2351 | 0.0115 | 0.2466 | 1,449.2256 | 0.158151 | -456.417487 | -456.406822 | -456.405878 | -456.454974 | 36.07 | CNC(=O)CNC(C)=O | CNC(=O)CNC(C)=O | true | CCC(C)CCC(C)C | 130.147 | 32.7504 | -1.1315 | 2 | 2 | |
5,246 | 6.99272 | 1.06264 | 0.97743 | 2.1594 | 62.98 | -0.2389 | 0.0037 | 0.2426 | 1,146.3894 | 0.119819 | -399.824989 | -399.817435 | -399.816491 | -399.857785 | 26.451 | OCCC1=CN=CO1 | OCCc1cnco1 | false | CCCC1CCCC1 | c1cocn1 | 113.116 | 27.2928 | 0.2094 | 3 | 1 |
83,269 | 1.89524 | 1.82013 | 1.63393 | 3.2179 | 63.03 | -0.2237 | 0.0457 | 0.2694 | 960.4436 | 0.135181 | -496.058663 | -496.050294 | -496.04935 | -496.091067 | 32.442 | OC1C2OCC(O)C12O | OC1COC2C(O)C12O | false | CC1CCC2C(C)C12C | C1CC2CC2O1 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
10,265 | 2.58102 | 1.70826 | 1.29362 | 2.6396 | 70.59 | -0.233 | -0.0305 | 0.2026 | 1,008.675 | 0.138226 | -363.812567 | -363.803181 | -363.802237 | -363.846633 | 32.983 | CN(C)C(C=O)C#C | C#CC(C=O)N(C)C | false | CCC(CC)C(C)C | 111.144 | 32.372 | -0.2513 | 2 | 0 | |
44,645 | 2.9975 | 1.67418 | 1.51804 | 4.0217 | 70.12 | -0.2694 | 0.0052 | 0.2746 | 927.7259 | 0.137906 | -421.815456 | -421.808722 | -421.807777 | -421.846747 | 26.921 | O=C1OC2C3CCC3C12 | O=C1OC2C3CCC3C12 | true | CC1CC2C3CCC3C12 | O=C1OC2C3CCC3C12 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
98,431 | 2.66803 | 1.30251 | 1.0147 | 2.5309 | 66.76 | -0.2295 | -0.0027 | 0.2268 | 1,193.6052 | 0.133009 | -496.108481 | -496.098936 | -496.097992 | -496.142944 | 34.509 | COC(=O)C1(O)CC1O | COC(=O)C1(O)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 132.115 | 27.5896 | -1.3449 | 4 | 2 |
119,510 | 3.74657 | 0.97588 | 0.89501 | 1.8623 | 78.6 | -0.219 | 0.0676 | 0.2867 | 1,355.8244 | 0.17064 | -403.053153 | -403.04456 | -403.043616 | -403.08677 | 33.134 | OCCC12CC1C1CN21 | OCCC12CC1C1CN12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
56,535 | 2.62269 | 1.17555 | 1.03003 | 1.9147 | 72.16 | -0.2623 | -0.041 | 0.2213 | 1,209.877 | 0.1437 | -439.103264 | -439.092854 | -439.091909 | -439.138785 | 36.815 | CC(C)(C=O)C(O)C#N | CC(C)(C=O)C(O)C#N | true | CCC(C)C(C)(C)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
35,797 | 3.75606 | 1.21564 | 1.0162 | 4.6426 | 72.94 | -0.2277 | 0.0133 | 0.241 | 1,149.5945 | 0.137879 | -417.981873 | -417.974224 | -417.97328 | -418.014145 | 29.539 | N#CC1CNC2CC2O1 | N#CC1CNC2CC2O1 | true | CCC1CCC2CC2C1 | C1COC2CC2N1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
112,094 | 2.30362 | 1.36935 | 0.97274 | 2.6668 | 84.88 | -0.2329 | -0.011 | 0.2219 | 1,291.0391 | 0.183115 | -387.131892 | -387.122812 | -387.121868 | -387.166319 | 33.966 | CCC1C=CCCC1=O | CCC1C=CCCC1=O | true | CCC1CCCCC1C | O=C1CC=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
62,598 | 3.37281 | 1.69619 | 1.49603 | 2.0143 | 79.72 | -0.2266 | 0.0694 | 0.2959 | 961.5516 | 0.17183 | -365.933061 | -365.925731 | -365.924787 | -365.964154 | 30.583 | CC1(C)C2C3C4C1C2N34 | CC1(C)C2C3C4C1C2N34 | true | CC1(C)C2C3C4C3C1C42 | C1C2C3C1C1C2N31 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
51,237 | 3.42013 | 1.13924 | 0.9867 | 3.2816 | 72.45 | -0.2311 | -0.0269 | 0.2042 | 1,212.2967 | 0.146826 | -439.039037 | -439.030573 | -439.029629 | -439.073422 | 30.775 | O=CCC12CNC1CO2 | O=CCC12CNC1CO2 | true | CCCC12CCC1CC2 | C1OC2CNC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
7,372 | 3.70167 | 1.19222 | 0.95762 | 3.4957 | 68.91 | -0.2381 | 0.0361 | 0.2742 | 1,240.2973 | 0.163243 | -402.236691 | -402.226778 | -402.225834 | -402.272217 | 34.7 | CCOC(C)C(N)=O | CCOC(C)C(N)=O | true | CCCC(C)C(C)C | 117.148 | 30.2824 | -0.1033 | 2 | 1 | |
107,129 | 3.51777 | 1.10949 | 1.07643 | 2.9814 | 83.46 | -0.1937 | 0.0745 | 0.2682 | 1,269.7696 | 0.18143 | -383.171984 | -383.16297 | -383.162026 | -383.205428 | 35.023 | CCC12NC1C1(C)NC21 | CCC12NC1C1(C)NC12 | false | CCC12CC1C1(C)CC12 | N1C2C1C1NC21 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
52,607 | 2.16047 | 1.04271 | 0.96244 | 3.359 | 81.46 | -0.2362 | -0.0192 | 0.217 | 1,406.2135 | 0.153468 | -423.023917 | -423.012375 | -423.011431 | -423.06239 | 39.444 | CC#CC(C)(O)C(C)=O | CC#CC(C)(O)C(C)=O | true | CCCC(C)(C)C(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
88,472 | 2.74351 | 1.18429 | 1.12045 | 1.3164 | 88.99 | -0.2158 | 0.0802 | 0.296 | 1,272.8588 | 0.217116 | -368.368873 | -368.359296 | -368.358352 | -368.402762 | 37.277 | CN1CC1C1(C)CCC1 | CN1CC1C1(C)CCC1 | true | CC1CC1C1(C)CCC1 | C1CC(C2CN2)C1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
129,668 | 3.08647 | 1.40297 | 1.04461 | 3.6692 | 73.08 | -0.2106 | 0.0103 | 0.2209 | 1,121.3779 | 0.126558 | -430.207221 | -430.199311 | -430.198367 | -430.240256 | 29.517 | NC1=C(N=NN1)N1CC1 | Nc1[nH]nnc1N1CC1 | false | CC1CCCC1C1CC1 | c1[nH]nnc1N1CC1 | 125.135 | 33.0081 | -0.7931 | 4 | 2 |
107,153 | 4.32533 | 1.04204 | 0.97483 | 1.0633 | 80.59 | -0.234 | 0.0846 | 0.3186 | 1,285.1588 | 0.170376 | -403.075394 | -403.066732 | -403.065788 | -403.10878 | 33.183 | COC12CC1C1(CN1)C2 | COC12CC1C1(CN1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CN3)C12 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
123,380 | 4.02453 | 0.98623 | 0.94915 | 2.1037 | 68.7 | -0.2329 | -0.0213 | 0.2116 | 1,236.2162 | 0.102234 | -428.98713 | -428.979142 | -428.978198 | -429.020949 | 28.603 | C#CCNC1=NNN=N1 | C#CCNc1nn[nH]n1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 123.119 | 31.5004 | -0.7552 | 4 | 2 |
69,393 | 3.31547 | 1.32698 | 1.04775 | 4.8878 | 70.05 | -0.2406 | -0.0219 | 0.2186 | 1,108.9319 | 0.111531 | -453.920939 | -453.912627 | -453.911683 | -453.954089 | 30.269 | OC12CC1N(C=N)C2=O | N=CN1C(=O)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | O=C1NC2CC12 | 126.115 | 28.9845 | -1.06093 | 3 | 2 |
86,889 | 2.95567 | 1.25736 | 1.02286 | 1.5184 | 77.09 | -0.2585 | 0.0348 | 0.2933 | 1,222.3176 | 0.15727 | -422.996699 | -422.987443 | -422.986499 | -423.030975 | 34.498 | CC1OC(OC1C)C#C | C#CC1OC(C)C(C)O1 | false | CCC1CC(C)C(C)C1 | C1COCO1 | 126.155 | 33.715 | 0.7695 | 2 | 0 |
42,800 | 3.38995 | 1.27544 | 1.15249 | 4.3919 | 75.62 | -0.2668 | -0.06 | 0.2068 | 1,055.4849 | 0.102097 | -399.55388 | -399.546909 | -399.545965 | -399.585547 | 26.662 | O=C1C2CC1C(=C2)C#N | N#CC1=CC2CC1C2=O | false | CCC1CC2CC1C2C | O=C1C2C=CC1C2 | 119.123 | 30.3 | 0.65518 | 2 | 0 |
53,105 | 2.11564 | 1.01818 | 0.83002 | 3.3174 | 86.98 | -0.2352 | -0.0193 | 0.2159 | 1,490.8085 | 0.156262 | -385.870328 | -385.859943 | -385.858999 | -385.907225 | 35.867 | CC#CC1C(C)C1C=O | CC#CC1C(C)C1C=O | true | CCCC1C(C)C1CC | C1CC1 | 122.167 | 35.658 | 1.0907 | 1 | 0 |
95,708 | 3.5282 | 1.255 | 0.98456 | 4.5717 | 65.4 | -0.273 | 0.018 | 0.291 | 1,173.3555 | 0.136148 | -496.137868 | -496.129673 | -496.128729 | -496.171098 | 30.181 | CC1COC(=O)OCO1 | CC1COC(=O)OCO1 | true | CC1CCCC(C)CC1 | O=C1OCCOCO1 | 132.115 | 27.847 | 0.5158 | 4 | 0 |
22,056 | 4.15044 | 0.70477 | 0.66266 | 1.6385 | 78.22 | -0.2476 | 0.0063 | 0.2539 | 1,725.5015 | 0.155908 | -456.318047 | -456.307292 | -456.306347 | -456.355816 | 36.891 | CC(=N)OCC(C)=NO | CC(=N)OCC(C)=NO | true | CCC(C)CCC(C)C | 130.147 | 34.2482 | 0.85027 | 4 | 2 | |
58,616 | 2.30472 | 1.42237 | 1.06248 | 2.7253 | 75.25 | -0.2455 | 0.0265 | 0.2719 | 1,191.5103 | 0.169534 | -440.307786 | -440.297887 | -440.296943 | -440.342381 | 37.484 | CC(O)C1(CC1)C(N)=O | CC(O)C1(C(N)=O)CC1 | false | CC(C)C1(C(C)C)CC1 | C1CC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
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