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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46,339 | 4.2467 | 0.74971 | 0.66729 | 2.8695 | 91.24 | -0.2351 | -0.0342 | 0.2009 | 1,621.3447 | 0.110124 | -383.443217 | -383.434452 | -383.433508 | -383.477543 | 31.795 | O=C1CCC1C#CC#C | C#CC#CC1CCC1=O | false | CCCCC1CCC1C | O=C1CCC1 | 118.135 | 34.34 | 0.6021 | 1 | 0 |
53,689 | 4.84593 | 0.4651 | 0.43911 | 0.1977 | 99.42 | -0.2393 | 0.0646 | 0.3039 | 2,593.5245 | 0.225866 | -352.350885 | -352.338696 | -352.337752 | -352.390938 | 42.211 | CC#CCCCC(C)C | CC#CCCCC(C)C | true | CCCCCCC(C)C | 124.227 | 42.139 | 2.836 | 0 | 0 | |
37,899 | 3.14863 | 2.11486 | 1.70433 | 1.2389 | 74.35 | -0.2273 | 0.0836 | 0.3109 | 842.0265 | 0.151616 | -401.860624 | -401.85475 | -401.853806 | -401.890466 | 25.658 | C1N2C3CC4OCC13C24 | C1C2OCC34CN(C13)C24 | false | C1CC23CC4C2CC1C43 | C1C2OCC34CN(C13)C24 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
109,801 | 2.18079 | 1.42828 | 1.03965 | 2.8063 | 76.74 | -0.2274 | 0.0685 | 0.2959 | 1,227.6268 | 0.168966 | -440.204992 | -440.195383 | -440.194439 | -440.239915 | 34.846 | COC1C(O)C1N1CC1 | COC1C(O)C1N1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1N1CC1 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
80,559 | 2.83074 | 1.33366 | 1.20466 | 2.7181 | 76.33 | -0.2321 | 0.0036 | 0.2357 | 1,107.1418 | 0.160301 | -423.012312 | -423.004123 | -423.003178 | -423.044883 | 32.467 | OC1C2CC(O)C=CC12 | OC1C=CC2C(O)C2C1 | false | CC1CCC2C(C)C2C1 | C1=CC2CC2CC1 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
22,979 | 2.10408 | 1.13446 | 0.85813 | 2.4536 | 81.15 | -0.2209 | -0.102 | 0.1188 | 1,387.58 | 0.157167 | -456.260294 | -456.250008 | -456.249064 | -456.296251 | 36.334 | OCC(=N[O-])C1CC[NH2+]1 | [O-]N=C(CO)C1CC[NH2+]1 | false | CCC(CC)C1CCC1 | C1C[NH2+]C1 | 130.147 | 33.0852 | -1.7468 | 3 | 2 |
12,069 | 3.37023 | 1.65242 | 1.46778 | 1.7589 | 73.91 | -0.2488 | 0.0838 | 0.3327 | 970.7398 | 0.175852 | -348.973161 | -348.964892 | -348.963947 | -349.005374 | 31.91 | CCC1(C)CC2OC12 | CCC1(C)CC2OC21 | false | CCC1(C)CC2CC21 | C1CC2OC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
23,965 | 3.59135 | 1.3615 | 0.99979 | 4.7322 | 83.34 | -0.2094 | 0.0114 | 0.2208 | 1,129.5807 | 0.114095 | -379.641638 | -379.634244 | -379.6333 | -379.67368 | 28.012 | C#CC1=C2CCN2C=N1 | C#Cc1ncn2c1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 118.139 | 33.866 | 0.4205 | 2 | 0 |
95,217 | 2.53243 | 1.70405 | 1.21144 | 3.3828 | 74.46 | -0.2381 | 0.0614 | 0.2995 | 1,073.6461 | 0.172718 | -440.265584 | -440.257443 | -440.256499 | -440.297907 | 32.391 | CC1OCC2NC2C1O | CC1OCC2NC2C1O | true | CC1CCC2CC2C1C | C1CC2NC2CO1 | 129.159 | 32.1325 | -0.8936 | 3 | 2 |
97,652 | 2.58996 | 0.71007 | 0.58129 | 2.6402 | 77.36 | -0.254 | 0.022 | 0.276 | 1,868.9254 | 0.156821 | -460.112533 | -460.101527 | -460.100583 | -460.150593 | 37.763 | OCC#CC(CO)CO | OCC#CC(CO)CO | true | CCCCC(CC)CC | 130.143 | 32.5234 | -1.4171 | 3 | 3 | |
53,089 | 4.45684 | 0.7755 | 0.6816 | 0.1332 | 99.36 | -0.2102 | -0.0013 | 0.2089 | 1,713.2237 | 0.183301 | -349.965269 | -349.955799 | -349.954855 | -350.000829 | 34.592 | CC#CC1=CCCCC1 | CC#CC1=CCCCC1 | true | CCCC1CCCCC1 | C1=CCCCC1 | 120.195 | 40.001 | 2.5101 | 0 | 0 |
121,614 | 4.10808 | 0.59523 | 0.57022 | 3.7186 | 83.2 | -0.2393 | -0.0079 | 0.2314 | 2,042.555 | 0.202223 | -425.450876 | -425.439233 | -425.438289 | -425.489435 | 40.373 | CC(C)C(=O)CCCO | CC(C)C(=O)CCCO | true | CCCCC(C)C(C)C | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
132,765 | 2.29465 | 1.80328 | 1.01618 | 3.3506 | 71.09 | -0.2343 | -0.0229 | 0.2113 | 1,078.9136 | 0.112445 | -461.973519 | -461.965636 | -461.964691 | -462.005857 | 29.619 | CC1=C(F)C=NC=C1O | Cc1c(O)cncc1F | false | CC1CCCC(C)C1C | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
422 | 5.28041 | 3.90606 | 2.48055 | 3.9998 | 46.04 | -0.2726 | 0.0099 | 0.2825 | 521.9194 | 0.096641 | -306.397746 | -306.391983 | -306.391039 | -306.427029 | 20.03 | CC1COC1=O | CC1COC1=O | true | CC1CCC1C | O=C1CCO1 | 86.09 | 20.123 | 0.1793 | 2 | 0 |
65,394 | 3.00529 | 1.1254 | 1.03366 | 3.2074 | 73.72 | -0.2535 | -0.0024 | 0.2511 | 1,218.6782 | 0.145632 | -439.055091 | -439.046082 | -439.045138 | -439.089232 | 32.534 | CC1(CN1C=O)C1CO1 | CC1(C2CO2)CN1C=O | false | CCC1CC1(C)C1CC1 | C1NC1C1CO1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
52,548 | 3.64315 | 0.65863 | 0.60531 | 3.3067 | 90.83 | -0.2524 | -0.0444 | 0.2081 | 1,948.9906 | 0.178418 | -387.09735 | -387.085963 | -387.085018 | -387.136475 | 38.986 | CC#CC(=O)CC(C)C | CC#CC(=O)CC(C)C | true | CCCC(C)CC(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
130,982 | 4.49065 | 0.97642 | 0.83089 | 4.4927 | 64.25 | -0.2362 | -0.0329 | 0.2033 | 1,283.8999 | 0.101687 | -466.166486 | -466.158429 | -466.157484 | -466.200632 | 27.84 | O=CCNC1=NNN=N1 | O=CCNc1nn[nH]n1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 127.107 | 28.7314 | -1.1895 | 5 | 2 |
11,964 | 2.72653 | 1.95855 | 1.71302 | 1.7049 | 74.4 | -0.2535 | 0.0821 | 0.3356 | 911.535 | 0.175478 | -348.982988 | -348.974546 | -348.973602 | -349.015328 | 32.46 | CC1(C)CCC11CO1 | CC1(C)CCC12CO2 | false | CC1(C)CCC12CC2 | C1CC2(C1)CO2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
119,013 | 3.43381 | 0.8632 | 0.84681 | 2.0943 | 81.39 | -0.261 | 0.0643 | 0.3253 | 1,500.718 | 0.205709 | -425.43752 | -425.427493 | -425.426548 | -425.472863 | 37.551 | OCCC1(O)CCCC1 | OCCC1(O)CCCC1 | true | CCCC1(C)CCCC1 | C1CCCC1 | 130.187 | 35.1206 | 0.6739 | 2 | 2 |
27,188 | 3.14833 | 1.63302 | 1.21163 | 1.5871 | 84.01 | -0.1946 | 0.0241 | 0.2187 | 1,050.3478 | 0.149231 | -364.785965 | -364.778492 | -364.777548 | -364.817983 | 29.332 | CC1=C2C3CC3N2C=C1 | Cc1ccn2c1C1CC12 | false | CC1CCC2C3CC3C12 | c1cc2n(c1)C1CC21 | 119.167 | 35.564 | 1.83852 | 1 | 0 |
2,412 | 5.02232 | 2.34859 | 1.96436 | 1.7702 | 57.27 | -0.2388 | 0.0633 | 0.3021 | 690.9659 | 0.124389 | -345.578846 | -345.572337 | -345.571393 | -345.608816 | 24.99 | CC1C2OC1C2O | CC1C2OC1C2O | true | CC1C2CC1C2C | C1C2CC1O2 | 100.117 | 23.8318 | -0.2356 | 2 | 1 |
123,148 | 5.5153 | 0.48495 | 0.46089 | 0.1667 | 88.45 | -0.2469 | 0.0842 | 0.331 | 2,497.2455 | 0.225152 | -426.621639 | -426.609592 | -426.608648 | -426.660765 | 41.517 | CCOCCOC(C)C | CCOCCOC(C)C | true | CCCCCCC(C)C | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
114,797 | 3.5349 | 1.23664 | 1.08749 | 1.0498 | 80.47 | -0.2145 | 0.0227 | 0.2373 | 1,187.5383 | 0.172078 | -403.116338 | -403.108185 | -403.107241 | -403.149401 | 31.024 | COC1CN2CC=CC12 | COC1CN2CC=CC12 | true | CCC1CC2CCCC12 | C1=CC2CCN2C1 | 125.171 | 35.298 | 0.2554 | 2 | 0 |
52,800 | 1.9269 | 1.27715 | 0.84655 | 2.1236 | 84.53 | -0.2433 | 0.0141 | 0.2575 | 1,399.0705 | 0.131121 | -384.613343 | -384.603047 | -384.602103 | -384.65068 | 35.957 | CC#CC1(C)OC1C#C | C#CC1OC1(C)C#CC | false | CCCC1(C)CC1CC | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
27,885 | 1.94698 | 1.77496 | 0.9345 | 1.2733 | 80.85 | -0.2074 | 0.0049 | 0.2123 | 1,216.8107 | 0.137198 | -418.089407 | -418.080949 | -418.080005 | -418.122367 | 32.608 | CC1=CC(O)=CC(N)=N1 | Cc1cc(O)cc(N)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 124.143 | 35.0512 | 0.67782 | 3 | 2 |
132,205 | 2.01684 | 1.84605 | 0.96443 | 3.4181 | 70.43 | -0.2059 | -0.0162 | 0.1897 | 1,110.7698 | 0.103137 | -474.213705 | -474.206268 | -474.205324 | -474.24553 | 28.917 | NC1=[NH+]C(=N)C=C(F)[N-]1 | N=c1cc(F)[n-]c(N)[nH+]1 | false | CC1CC(C)CC(C)C1 | N=c1cc[n-]c[nH+]1 | 128.11 | 26.5428 | -1.34133 | 2 | 2 |
29,256 | 3.31365 | 1.4711 | 1.02011 | 3.953 | 65.42 | -0.2266 | -0.0453 | 0.1813 | 1,060.4422 | 0.090018 | -489.933791 | -489.926268 | -489.925323 | -489.965969 | 28.168 | NC1=COC(=O)OC1=N | N=c1oc(=O)occ1N | false | CC1CCC(C)C(C)C1 | N=c1ccoc(=O)o1 | 128.087 | 27.5111 | -0.70553 | 5 | 2 |
115,676 | 2.10025 | 1.47728 | 0.93487 | 3.9255 | 80.4 | -0.2318 | 0.0561 | 0.2879 | 1,300.4577 | 0.182572 | -420.442473 | -420.432502 | -420.431558 | -420.477793 | 36.208 | CCC1CCN1C(N)=O | CCC1CCN1C(N)=O | true | CCC1CCC1C(C)C | C1CNC1 | 128.175 | 34.9854 | 0.5494 | 1 | 1 |
114,650 | 2.9334 | 1.44396 | 1.23349 | 2.9771 | 69.1 | -0.2326 | -0.0173 | 0.2152 | 1,062.0831 | 0.13557 | -458.940996 | -458.933121 | -458.932177 | -458.973671 | 29.542 | COC1OC2CC1C2=O | COC1OC2CC1C2=O | true | CCC1CC2CC1C2C | O=C1C2COC1C2 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
50,736 | 2.55308 | 1.39492 | 0.99973 | 12.4786 | 81.99 | -0.172 | -0.0109 | 0.1612 | 1,184.4054 | 0.149489 | -439.055296 | -439.046972 | -439.046028 | -439.088584 | 30.963 | O=C[C-]1CC[NH2+]CC1=O | O=C[C-]1CC[NH2+]CC1=O | true | CCC1CCCCC1C | O=C1[CH-]CC[NH2+]C1 | 127.143 | 30.5904 | -1.70401 | 2 | 1 |
20,845 | 4.97032 | 1.37468 | 1.14803 | 3.2751 | 67.06 | -0.2202 | 0.034 | 0.2542 | 1,047.2054 | 0.132759 | -376.142019 | -376.134089 | -376.133145 | -376.174562 | 28.919 | CCC1=NNC(N)=N1 | CCc1n[nH]c(N)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 112.136 | 30.1731 | -0.0507 | 3 | 2 |
35,849 | 3.20203 | 1.16783 | 0.90113 | 4.5795 | 81.39 | -0.237 | -0.0019 | 0.2351 | 1,274.0621 | 0.161745 | -382.080661 | -382.072259 | -382.071315 | -382.114136 | 31.832 | N#CC1CCC=CCN1 | N#CC1CCC=CCN1 | true | CCC1CCCCCC1 | C1=CCNCCC1 | 122.171 | 35.7777 | 0.81818 | 2 | 1 |
71,008 | 3.08902 | 1.64814 | 1.5018 | 2.5779 | 68.81 | -0.2366 | 0.0483 | 0.2848 | 927.6173 | 0.135514 | -458.837165 | -458.830037 | -458.829093 | -458.868164 | 29.284 | OC12CC3(COC13)OC2 | OC12COC3(COC13)C2 | false | CC12CCC3(CCC13)C2 | C1OC23COC2C1C3 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
388 | 7.46103 | 2.22365 | 1.82004 | 2.7851 | 50.45 | -0.2545 | -0.0276 | 0.2269 | 676.5067 | 0.116572 | -307.566593 | -307.559107 | -307.558163 | -307.598185 | 24.765 | COC(C)C=O | COC(C)C=O | true | CCC(C)CC | 88.106 | 22.535 | 0.2202 | 2 | 0 | |
122,352 | 3.3872 | 0.7347 | 0.68993 | 1.6753 | 84 | -0.2418 | 0.071 | 0.3128 | 1,782.1711 | 0.203251 | -425.401028 | -425.390043 | -425.389099 | -425.438064 | 39.053 | CCOCC1C(C)C1O | CCOCC1C(C)C1O | true | CCCCC1C(C)C1C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
82,124 | 3.13121 | 1.1778 | 0.98301 | 2.6683 | 77.19 | -0.2372 | 0.0532 | 0.2904 | 1,220.8298 | 0.146235 | -401.857177 | -401.848325 | -401.847381 | -401.891105 | 33.257 | OC1C2CN2C1CC#C | C#CCC1C(O)C2CN12 | false | CCCC1C(C)C2CC12 | C1CN2CC12 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
129,438 | 4.12109 | 1.29818 | 0.9872 | 3.424 | 62.89 | -0.2691 | -0.1121 | 0.157 | 1,071.9256 | 0.077511 | -464.960909 | -464.953501 | -464.952557 | -464.993256 | 26.588 | NC(=O)C1=CN=NN=N1 | NC(=O)c1cnnnn1 | false | CC(C)C1CCCCC1 | c1cnnnn1 | 125.091 | 26.1399 | -1.6345 | 5 | 1 |
3,952 | 7.78453 | 1.97452 | 1.59065 | 3.3514 | 51.43 | -0.2479 | 0.0036 | 0.2514 | 715.1474 | 0.091656 | -356.683566 | -356.677201 | -356.676257 | -356.714708 | 21.929 | OCC1=CNN=N1 | OCc1c[nH]nn1 | false | CCC1CCCC1 | c1c[nH]nn1 | 99.093 | 22.3055 | -0.703 | 3 | 2 |
68,273 | 2.41691 | 1.5208 | 1.44123 | 3.9206 | 73.24 | -0.2648 | 0.0266 | 0.2913 | 1,007.2969 | 0.13648 | -417.963199 | -417.954936 | -417.953992 | -417.995544 | 32.222 | NC1(C#N)C2CC1(O)C2 | N#CC1(N)C2CC1(O)C2 | false | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 124.143 | 30.2052 | -0.63782 | 3 | 2 |
83,848 | 2.09234 | 1.7619 | 1.27553 | 3.3692 | 79.63 | -0.2315 | -0.0219 | 0.2096 | 1,081.2791 | 0.172283 | -403.148116 | -403.139826 | -403.138881 | -403.180971 | 32.062 | CN1C2CCCC(=O)C12 | CN1C2CCCC(=O)C21 | false | CC1CCCC2C(C)C12 | O=C1CCCC2NC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
31,670 | 5.73305 | 0.82621 | 0.76198 | 3.6496 | 79.15 | -0.2335 | -0.0468 | 0.1867 | 1,487.4336 | 0.135525 | -421.877557 | -421.868928 | -421.867984 | -421.911602 | 30.849 | CCC1=CC(C=O)=CO1 | CCc1cc(C=O)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 124.139 | 33.4735 | 1.6545 | 2 | 0 |
97,399 | 4.09677 | 0.93096 | 0.87465 | 3.0144 | 76.19 | -0.2417 | 0.0291 | 0.2708 | 1,388.7117 | 0.146324 | -439.020731 | -439.012097 | -439.011153 | -439.054928 | 31.179 | CN=COC1C2COC12 | CN=COC1C2COC21 | false | CCCCC1C2CCC12 | C1OC2CC12 | 127.143 | 32.519 | 0.0583 | 3 | 0 |
45,395 | 2.22607 | 1.74384 | 1.24796 | 1.7782 | 72.68 | -0.2476 | -0.038 | 0.2096 | 1,018.5877 | 0.110549 | -420.569379 | -420.561412 | -420.560468 | -420.602129 | 29.814 | O=C1CC2OCC12C#C | C#CC12COC1CC2=O | false | CCC12CCC1CC2C | O=C1CC2OCC12 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
46,777 | 2.71667 | 1.67905 | 1.33633 | 2.6573 | 79.11 | -0.2568 | 0.0148 | 0.2716 | 1,024.4249 | 0.174057 | -403.151244 | -403.143756 | -403.142812 | -403.183136 | 30.17 | N=C1CC2CC(C2)CO1 | N=C1CC2CC(CO1)C2 | false | CC1CCC2CC(C1)C2 | N=C1CC2CC(CO1)C2 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
72,593 | 2.25564 | 1.63705 | 1.45192 | 3.9145 | 77.8 | -0.2304 | 0.0232 | 0.2536 | 1,042.1925 | 0.158118 | -419.187512 | -419.178611 | -419.177667 | -419.220507 | 33.966 | CC12COC1(C)C(=N)N2 | CC12COC1(C)C(=N)N2 | true | CC1CC2(C)CCC12C | N=C1NC2COC12 | 126.159 | 33.6244 | 0.11447 | 2 | 2 |
111,757 | 2.39548 | 1.2263 | 0.95905 | 1.179 | 78.6 | -0.2326 | 0.0675 | 0.3001 | 1,323.3115 | 0.181399 | -424.179223 | -424.169654 | -424.16871 | -424.214117 | 35.298 | CCC1C2COC12CO | CCC1C2COC12CO | true | CCC1C2CCC12CC | C1OC2CC12 | 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 |
65,376 | 4.10356 | 0.9553 | 0.89003 | 3.5506 | 77.84 | -0.2486 | -0.0168 | 0.2318 | 1,334.6901 | 0.157153 | -423.005744 | -422.996601 | -422.995657 | -423.039839 | 33.505 | CC1(CC1C1CO1)C=O | CC1(C=O)CC1C1CO1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CO1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
76,701 | 3.22894 | 0.79012 | 0.74928 | 2.2785 | 85.27 | -0.2466 | 0.0568 | 0.3033 | 1,613.6424 | 0.17993 | -387.041239 | -387.030775 | -387.029831 | -387.077229 | 38.199 | CC1C(O)C1CCC#C | C#CCCC1C(C)C1O | false | CCCCC1C(C)C1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
107,507 | 2.45404 | 1.41738 | 1.00732 | 2.269 | 80.04 | -0.224 | 0.0199 | 0.2439 | 1,232.4998 | 0.158091 | -419.152449 | -419.14318 | -419.142235 | -419.186732 | 33.683 | COC12CC1NC2=NC | CN=C1NC2CC12OC | false | CCC1CC2CC12CC | N=C1NC2CC12 | 126.159 | 34.6397 | -0.2246 | 2 | 1 |
128,528 | 2.30175 | 1.38236 | 0.86839 | 2.1085 | 75.24 | -0.2293 | -0.0752 | 0.1541 | 1,240.0612 | 0.085537 | -452.713448 | -452.704031 | -452.703087 | -452.748428 | 31.708 | COC1=C(N=NO1)C#C | C#Cc1nnoc1OC | false | CCC1CCCC1CC | c1conn1 | 124.099 | 28.785 | 0.0595 | 4 | 0 |
13,920 | 3.54725 | 1.79735 | 1.46886 | 3.1724 | 64.87 | -0.2433 | -0.0338 | 0.2095 | 882.1565 | 0.129835 | -383.721169 | -383.713676 | -383.712732 | -383.754727 | 26.714 | O=C1CCC11COC1 | O=C1CCC12COC2 | false | CC1CCC12CCC2 | O=C1CCC12COC2 | 112.128 | 27.493 | 0.3659 | 2 | 0 |
71,738 | 2.75436 | 2.04036 | 1.54516 | 2.5261 | 66.16 | -0.214 | 0.0488 | 0.2628 | 870.1111 | 0.124502 | -437.8051 | -437.798062 | -437.797118 | -437.835939 | 28.979 | OC12CN3C4C3C1(O)C24 | OC12CN3C4C3C1(O)C42 | false | CC12CC3C4C3C1(C)C42 | C1C2C3C2C2C3N12 | 125.127 | 27.6716 | -1.8416 | 3 | 2 |
130,428 | 4.5732 | 0.95899 | 0.83166 | 3.3317 | 71.58 | -0.2481 | -0.0643 | 0.1838 | 1,331.3448 | 0.114519 | -450.155107 | -450.14699 | -450.146046 | -450.188789 | 28.575 | NCC1=NN(C=O)C=N1 | NCc1ncn(C=O)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 126.119 | 30.0619 | -1.2249 | 5 | 1 |
19,147 | 2.95269 | 2.03134 | 1.38888 | 3.7986 | 58.17 | -0.2629 | -0.0437 | 0.2192 | 872.3291 | 0.104818 | -419.628801 | -419.621307 | -419.620363 | -419.661092 | 26.448 | O=CC1(CO1)C1CO1 | O=CC1(C2CO2)CO1 | false | CCC1(C2CC2)CC1 | C1OC1C1CO1 | 114.1 | 24.487 | -0.6469 | 3 | 0 |
69,229 | 2.78636 | 1.68655 | 1.19046 | 2.6634 | 63.84 | -0.2837 | -0.0467 | 0.237 | 997.2298 | 0.100248 | -473.851799 | -473.844247 | -473.843303 | -473.883865 | 28.132 | CC12OC1C(=O)OC2=N | CC12OC1C(=O)OC2=N | true | CC1CC(C)C2(C)CC12 | N=C1OC(=O)C2OC12 | 127.099 | 27.0967 | -0.32203 | 4 | 1 |
65,891 | 3.98037 | 0.78338 | 0.72415 | 2.146 | 84.26 | -0.2537 | -0.0331 | 0.2206 | 1,532.0389 | 0.10972 | -420.5377 | -420.528611 | -420.527667 | -420.572317 | 32.621 | OC1(COC1)C#CC#C | C#CC#CC1(O)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 122.123 | 32.3778 | -0.6157 | 2 | 1 |
50,254 | 2.39472 | 1.67202 | 1.25901 | 2.5866 | 68.98 | -0.2435 | -0.0435 | 0.2 | 1,012.3471 | 0.123089 | -437.855763 | -437.847844 | -437.8469 | -437.889403 | 28.68 | O=CC1CN2CC(=O)C12 | O=CC1CN2CC(=O)C12 | true | CCC1CC2CC(C)C12 | O=C1CN2CCC12 | 125.127 | 29.922 | -0.9316 | 3 | 0 |
52,917 | 2.59836 | 1.02954 | 0.8392 | 3.6799 | 78.88 | -0.25 | -0.035 | 0.215 | 1,412.8089 | 0.132936 | -421.783926 | -421.774088 | -421.773143 | -421.822114 | 32.913 | CC#CC1(COC1)C=O | CC#CC1(C=O)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
100,300 | 1.66361 | 1.43426 | 1.09278 | 1.9924 | 77.76 | -0.254 | 0.063 | 0.317 | 1,301.2891 | 0.202257 | -462.560149 | -462.54861 | -462.547666 | -462.596425 | 42.486 | CCC(O)(CO)C(C)O | CCC(O)(CO)C(C)O | true | CCC(C)(CC)C(C)C | 134.175 | 34.0074 | -0.4994 | 3 | 3 | |
80,090 | 2.41903 | 1.80903 | 1.4151 | 3.9834 | 70.8 | -0.2213 | -0.0097 | 0.2115 | 951.0517 | 0.126304 | -437.915996 | -437.908606 | -437.907662 | -437.947657 | 29.23 | OC1C2C=CNC(=O)C12 | O=C1NC=CC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1NC=CC2CC12 | 125.127 | 30.2695 | -0.7632 | 2 | 2 |
44,891 | 4.32187 | 1.18945 | 1.12617 | 2.3007 | 71.76 | -0.2783 | -0.0097 | 0.2686 | 1,069.2625 | 0.114864 | -416.808666 | -416.801774 | -416.80083 | -416.840082 | 26.849 | N=C1OC2CC1C2C#N | N#CC1C2CC1C(=N)O2 | false | CCC1C2CC(C)C1C2 | N=C1OC2CC1C2 | 122.127 | 29.8097 | 0.52215 | 3 | 1 |
121,239 | 2.76046 | 0.89945 | 0.73366 | 1.371 | 83.07 | -0.2427 | 0.0789 | 0.3216 | 1,628.0479 | 0.204246 | -425.405462 | -425.394979 | -425.394035 | -425.441798 | 37.659 | CCOC1CCC1CO | CCOC1CCC1CO | true | CCCC1CCC1CC | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
88,204 | 3.45099 | 1.17618 | 1.01141 | 1.7523 | 78.84 | -0.2441 | 0.0853 | 0.3294 | 1,247.7831 | 0.183223 | -424.224563 | -424.216009 | -424.215065 | -424.257535 | 33.216 | CC1OC11CCOCC1 | CC1OC12CCOCC2 | false | CC1CC12CCCCC2 | C1CC2(CCO1)CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
10,037 | 3.43164 | 1.25135 | 0.98638 | 3.8927 | 74.12 | -0.274 | 0.0312 | 0.3052 | 1,191.834 | 0.140103 | -326.715506 | -326.706286 | -326.705342 | -326.749687 | 32.536 | CCC(CC#C)C#N | C#CCC(C#N)CC | false | CCCC(CC)CC | 107.156 | 32.844 | 1.55948 | 1 | 0 | |
117,722 | 2.02456 | 0.93788 | 0.76879 | 2.0559 | 85.87 | -0.2458 | 0.0773 | 0.3231 | 1,657.7638 | 0.225078 | -426.624916 | -426.612907 | -426.611962 | -426.66295 | 43.098 | CCOC(C)(C)CCO | CCOC(C)(C)CCO | true | CCCC(C)(C)CCC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
113,546 | 2.95876 | 1.02824 | 0.95039 | 2.2873 | 80.06 | -0.2245 | 0.0626 | 0.2872 | 1,375.6273 | 0.180658 | -424.18945 | -424.17974 | -424.178796 | -424.224442 | 35.753 | CCC1CC11OCC1O | CCC1CC12OCC2O | false | CCC1CC12CCC2C | C1CC2(CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
61,122 | 2.07686 | 1.32275 | 1.01416 | 2.3088 | 70.12 | -0.2753 | -0.0784 | 0.197 | 1,194.6301 | 0.120108 | -437.916812 | -437.906877 | -437.905933 | -437.952718 | 33.657 | CC(CC#N)(C=O)C=O | CC(C=O)(C=O)CC#N | false | CCCC(C)(CC)CC | 125.127 | 30.465 | 0.30418 | 3 | 0 | |
79,739 | 2.51339 | 1.77768 | 1.43416 | 1.742 | 73.93 | -0.2324 | 0.0769 | 0.3092 | 995.081 | 0.159345 | -422.986375 | -422.978472 | -422.977528 | -423.01818 | 31.949 | CC12OC3CC3C1C2O | CC12OC3CC3C1C2O | true | CC1C2C3CC3CC12C | C1C2OC3CC3C12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
126,684 | 3.148 | 1.21085 | 0.96006 | 3.9735 | 78.82 | -0.1895 | 0.0074 | 0.1969 | 1,255.3866 | 0.160051 | -415.378062 | -415.368887 | -415.367943 | -415.412569 | 33.092 | CCN(C)C1=CNN=N1 | CCN(C)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 126.163 | 35.3267 | 0.2608 | 3 | 1 |
129,566 | 3.3283 | 1.16499 | 1.05554 | 4.7519 | 66.75 | -0.2666 | -0.0147 | 0.2519 | 1,135.2592 | 0.104059 | -429.071563 | -429.063635 | -429.062691 | -429.105407 | 28.036 | NC(C#N)C1=NNC=N1 | N#CC(N)c1nc[nH]n1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 123.119 | 28.9241 | -0.67192 | 4 | 2 |
123,771 | 4.06799 | 1.42143 | 1.15973 | 2.8546 | 80.35 | -0.2294 | 0.033 | 0.2623 | 1,057.717 | 0.138362 | -380.838434 | -380.831355 | -380.83041 | -380.870178 | 27.749 | C1CC11CC2=CC=NN12 | c1cc2n(n1)C1(CC1)C2 | false | C1CC2CC3(CC3)C2C1 | c1cc2n(n1)C1(CC1)C2 | 120.155 | 33.139 | 0.9283 | 2 | 0 |
32,893 | 6.04022 | 0.78396 | 0.70315 | 1.4235 | 85.05 | -0.1801 | 0.0474 | 0.2275 | 1,647.2154 | 0.170476 | -403.174475 | -403.164807 | -403.163863 | -403.21004 | 34.581 | CCOC1=CN(C)C=C1 | CCOc1ccn(C)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.582 | 1.4238 | 2 | 0 |
68,089 | 3.16938 | 1.4939 | 1.38063 | 0.0117 | 86.53 | -0.217 | -0.0028 | 0.2142 | 1,064.6044 | 0.18267 | -349.955263 | -349.94718 | -349.946236 | -349.986873 | 33.866 | CC12CC(C)(C=C1)C=C2 | CC12C=CC(C)(C=C1)C2 | false | CC12CCC(C)(CC1)C2 | C1=CC2C=CC1C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
54,754 | 3.03774 | 1.80245 | 1.4064 | 2.7235 | 64.15 | -0.2457 | 0.0061 | 0.2517 | 905.3025 | 0.114583 | -453.943276 | -453.936459 | -453.935515 | -453.974281 | 27.468 | [O-]C(=O)C1C2NC(=[NH2+])C12 | [NH2+]=C1NC2C1C2C(=O)[O-] | false | CC(C)C1C2CC(C)C21 | [NH2+]=C1NC2CC12 | 126.115 | 25.8431 | -3.8883 | 2 | 2 |
47,500 | 2.7677 | 1.45272 | 1.12224 | 1.7838 | 75.68 | -0.2381 | -0.0157 | 0.2224 | 1,120.6797 | 0.159726 | -423.040002 | -423.032051 | -423.031107 | -423.072545 | 31.295 | O=C1CCOC2(CC2)C1 | O=C1CCOC2(CC2)C1 | true | CC1CCCC2(CC2)C1 | O=C1CCOC2(CC2)C1 | 126.155 | 32.158 | 0.8985 | 2 | 0 |
93,182 | 2.49113 | 1.56563 | 1.15509 | 5.5265 | 74.65 | -0.231 | -0.0267 | 0.2042 | 1,097.6193 | 0.1506 | -435.320135 | -435.311815 | -435.310871 | -435.353071 | 31.773 | CC1CNC(=O)C(=N)N1 | CC1CNC(=O)C(=N)N1 | true | CC1CCC(C)C(C)C1 | N=C1NCCNC1=O | 127.147 | 33.3341 | -0.92843 | 2 | 3 |
80,337 | 2.15395 | 1.5038 | 1.33122 | 3.8271 | 72.69 | -0.2371 | 0.0118 | 0.2489 | 1,062.3964 | 0.135407 | -417.96378 | -417.955105 | -417.954161 | -417.996857 | 32.564 | CC1C2NC(C#N)C12O | CC1C2NC(C#N)C12O | true | CCC1CC2C(C)C12C | C1NC2CC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
15,757 | 6.38869 | 1.11605 | 1.02612 | 5.6463 | 65.23 | -0.2494 | -0.0302 | 0.2192 | 1,123.0286 | 0.11854 | -399.837701 | -399.829771 | -399.828826 | -399.870938 | 27.734 | O=CNC(=O)C1CC1 | O=CNC(=O)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 113.116 | 26.9307 | -0.331 | 2 | 1 |
31,702 | 4.47416 | 0.87485 | 0.77867 | 3.0001 | 79.53 | -0.2058 | 0.0378 | 0.2437 | 1,502.136 | 0.159962 | -419.252154 | -419.242745 | -419.241801 | -419.287269 | 33.776 | CCC1=CNC(CO)=N1 | CCc1c[nH]c(CO)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 126.159 | 33.8885 | 0.4644 | 2 | 2 |
85,409 | 1.96819 | 1.64675 | 0.98488 | 3.3084 | 84.12 | -0.2455 | 0.014 | 0.2595 | 1,254.7325 | 0.170548 | -403.182696 | -403.173437 | -403.172493 | -403.21779 | 34.252 | CC1OC(=N)CC(C)=C1 | CC1=CC(C)OC(=N)C1 | false | CC1CC(C)CC(C)C1 | N=C1CC=CCO1 | 125.171 | 36.6477 | 1.71877 | 2 | 1 |
38,820 | 3.11405 | 1.78905 | 1.27689 | 1.9256 | 76.08 | -0.2376 | 0.0235 | 0.2611 | 982.8922 | 0.150429 | -401.927462 | -401.920546 | -401.919602 | -401.958825 | 27.884 | C1C2CC3CN=COC123 | C1=NCC2CC3CC23O1 | false | C1CCC23CC2CC3C1 | C1=NCC2CC3CC23O1 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
46,912 | 2.9429 | 1.37106 | 1.04589 | 2.3822 | 74.6 | -0.2428 | -0.0166 | 0.2262 | 1,144.2517 | 0.160777 | -423.039267 | -423.031402 | -423.030458 | -423.0719 | 30.522 | O=C1CCC2OC2CC1 | O=C1CCC2OC2CC1 | true | CC1CCC2CC2CC1 | O=C1CCC2OC2CC1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
47,400 | 2.6209 | 1.62676 | 1.24806 | 2.4626 | 74.97 | -0.2253 | -0.0278 | 0.1975 | 1,064.0034 | 0.159875 | -423.042737 | -423.0346 | -423.033655 | -423.075936 | 30.755 | O=C1CCCC11CCO1 | O=C1CCCC12CCO2 | false | CC1CCCC12CCC2 | O=C1CCCC12CCO2 | 126.155 | 32.158 | 0.8985 | 2 | 0 |
103,806 | 2.556 | 1.10093 | 0.93551 | 3.3001 | 84.07 | -0.2428 | 0.0281 | 0.2709 | 1,381.6539 | 0.192824 | -404.3872 | -404.376699 | -404.375755 | -404.42257 | 38.916 | CCC1(C)CC1C(N)=O | CCC1(C)CC1C(N)=O | true | CCC1(C)CC1C(C)C | C1CC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
59,160 | 2.57551 | 1.49415 | 1.32047 | 3.0856 | 71.64 | -0.2436 | -0.0081 | 0.2355 | 1,052.5716 | 0.146734 | -439.062269 | -439.053734 | -439.05279 | -439.095535 | 32.403 | CC(O)C1C2CC(=O)N12 | CC(O)C1C2CC(=O)N21 | false | CC(C)C1C2CC(C)C21 | O=C1CC2CN12 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
57,878 | 2.63909 | 1.15377 | 1.00094 | 2.5366 | 86.54 | -0.2364 | -0.0102 | 0.2262 | 1,348.7513 | 0.203576 | -388.311841 | -388.30138 | -388.300435 | -388.34737 | 39.044 | CC(C)C(=O)C1(C)CC1 | CC(C)C(=O)C1(C)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
46,632 | 2.90845 | 1.70672 | 1.15037 | 5.0549 | 71.53 | -0.2264 | -0.0033 | 0.2231 | 1,021.3349 | 0.126557 | -437.913815 | -437.906607 | -437.905662 | -437.945713 | 27.439 | O=C1NCC2=CCOC12 | O=C1NCC2=CCOC12 | true | CC1CCC2CCCC12 | O=C1NCC2=CCOC12 | 125.127 | 30.8327 | -0.5586 | 2 | 1 |
61,132 | 6.04608 | 0.60032 | 0.5574 | 1.6592 | 81.18 | -0.2818 | -0.0589 | 0.2229 | 1,815.1394 | 0.100666 | -395.71934 | -395.710078 | -395.709134 | -395.754332 | 31.941 | NC(CC#N)C#CC#N | N#CC#CC(N)CC#N | false | CCCCC(C)CCC | 119.127 | 31.5944 | -0.24564 | 3 | 1 | |
82,947 | 2.21873 | 1.80501 | 1.54024 | 1.7474 | 78.19 | -0.2128 | 0.0706 | 0.2833 | 1,010.3923 | 0.170509 | -403.104038 | -403.095653 | -403.094709 | -403.136508 | 32.727 | CN1C2CC3OC3C12C | CN1C2CC3OC3C21C | false | CC1C2CC3CC3C12C | C1C2NC2C2OC12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
57,724 | 3.73024 | 0.88231 | 0.86638 | 4.4963 | 72.08 | -0.2744 | 0.0113 | 0.2858 | 1,371.795 | 0.131449 | -458.946039 | -458.93591 | -458.934966 | -458.981256 | 36.128 | CC(O)(COC=O)C#C | C#CC(C)(O)COC=O | false | CCCCC(C)(C)CC | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
127,741 | 3.34734 | 1.42149 | 1.00451 | 2.8539 | 79.63 | -0.2095 | -0.0514 | 0.158 | 1,133.7785 | 0.125899 | -430.239106 | -430.230998 | -430.230054 | -430.27145 | 31.06 | CN1N=NC(N)=CC1=N | Cn1nnc(N)cc1=N | false | CC1CCC(C)C(C)C1 | N=c1ccnn[nH]1 | 125.135 | 31.2701 | -1.12323 | 5 | 2 |
84,551 | 3.8127 | 1.32809 | 1.11802 | 3.8702 | 65.96 | -0.2632 | -0.0218 | 0.2414 | 1,045.3892 | 0.113788 | -457.792504 | -457.785344 | -457.7844 | -457.824267 | 27.433 | OC1C=CC2C1OC2=O | O=C1OC2C(O)C=CC12 | false | CC1CC2C(C)CCC12 | O=C1OC2CC=CC12 | 126.111 | 28.5168 | -0.5413 | 3 | 1 |
96,753 | 3.06894 | 0.95859 | 0.7668 | 1.7757 | 75.7 | -0.249 | -0.0521 | 0.1969 | 1,422.8873 | 0.121721 | -434.079284 | -434.069291 | -434.068346 | -434.1152 | 33.721 | CN=C(NCC=O)C#N | CN=C(C#N)NCC=O | false | CCCCC(CC)CC | 125.131 | 33.0387 | -0.67322 | 3 | 1 | |
120,499 | 3.21772 | 0.89277 | 0.77632 | 0.9964 | 81.4 | -0.2328 | 0.0163 | 0.249 | 1,530.7087 | 0.18135 | -424.230078 | -424.220374 | -424.21943 | -424.265378 | 35.428 | CC1OC(CCO)C=C1 | CC1C=CC(CCO)O1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
78,231 | 1.8579 | 1.65603 | 0.99252 | 0.2821 | 92.57 | -0.2138 | 0.0297 | 0.2435 | 1,315.2543 | 0.20554 | -351.171429 | -351.161996 | -351.161051 | -351.204994 | 36.593 | CC1C2C1C(C)=CC2C | CC1=CC(C)C2C(C)C12 | false | CC1CC(C)C2C(C)C12 | C1=CC2CC2C1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
1,278 | 7.59727 | 1.13243 | 1.03762 | 3.6036 | 62.09 | -0.2422 | 0.0606 | 0.3028 | 1,138.7938 | 0.148453 | -343.084333 | -343.075705 | -343.074761 | -343.118303 | 30.128 | CCCNC(N)=O | CCCNC(N)=O | true | CCCCC(C)C | 102.137 | 27.8771 | 0.0647 | 1 | 2 | |
115,043 | 1.8942 | 1.76466 | 0.9906 | 4.6022 | 76.61 | -0.2085 | 0.0026 | 0.2111 | 1,182.5251 | 0.148011 | -439.114637 | -439.105822 | -439.104878 | -439.148625 | 31.951 | OCC1CC=CN1C=O | O=CN1C=CCC1CO | false | CCC1CCCC1CC | C1=CNCC1 | 127.143 | 32.5338 | -0.2769 | 2 | 1 |
18,955 | 6.93377 | 1.51275 | 1.46397 | 2.5306 | 59.15 | -0.246 | 0.0078 | 0.2539 | 826.0529 | 0.094727 | -398.493182 | -398.487158 | -398.486214 | -398.523575 | 22.783 | O=CN1C2C3OC2C13 | O=CN1C2C3OC2C31 | false | CCC1C2C3CC2C13 | N1C2C3OC2C13 | 111.1 | 24.14 | -1.0234 | 2 | 0 |
13,396 | 5.31667 | 1.18435 | 1.07864 | 0.808 | 70.59 | -0.2512 | 0.0106 | 0.2618 | 1,151.0107 | 0.153333 | -384.942053 | -384.933911 | -384.932967 | -384.975371 | 29.197 | CCOC1OCC=C1 | CCOC1C=CCO1 | false | CCCC1CCCC1 | C1=CCOC1 | 114.144 | 30.506 | 0.9354 | 2 | 0 |
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