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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
97,050 | 6.33134 | 0.87046 | 0.77261 | 2.4899 | 91.43 | -0.2325 | -0.0566 | 0.1759 | 1,431.3811 | 0.123044 | -400.739951 | -400.731139 | -400.730195 | -400.774579 | 31.422 | CN=C1OCC(=C1)C#C | C#CC1=CC(=NC)OC1 | false | CCC1CCC(CC)C1 | N=C1C=CCO1 | 121.139 | 36.227 | 0.6045 | 2 | 0 |
118,149 | 4.1916 | 0.74962 | 0.72031 | 1.5529 | 82.61 | -0.2519 | 0.0723 | 0.3242 | 1,707.6482 | 0.204978 | -425.415431 | -425.405278 | -425.404333 | -425.451316 | 36.952 | CCCC(O)C1CCO1 | CCCC(O)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
104,230 | 2.19622 | 1.32232 | 1.06007 | 2.3162 | 81.81 | -0.2299 | 0.0291 | 0.2591 | 1,277.6865 | 0.180634 | -420.399899 | -420.389361 | -420.388417 | -420.435738 | 37.725 | CCC1(O)CNC1=NC | CCC1(O)CNC1=NC | true | CCC1CCC1(C)CC | N=C1CCN1 | 128.175 | 36.6025 | -0.241 | 2 | 2 |
94,174 | 2.47465 | 1.47508 | 1.19402 | 5.4241 | 71.19 | -0.2408 | 0.0187 | 0.2595 | 1,105.8467 | 0.160177 | -456.356407 | -456.347621 | -456.346677 | -456.389362 | 33.973 | CC1[NH2+]CC1(N)C([O-])=O | CC1[NH2+]CC1(N)C(=O)[O-] | false | CC(C)C1(C)CCC1C | C1C[NH2+]C1 | 130.147 | 28.1798 | -3.6007 | 3 | 2 |
36,607 | 5.53407 | 0.81774 | 0.80437 | 3.0252 | 74.56 | -0.2607 | 0.0059 | 0.2666 | 1,415.7997 | 0.136306 | -417.923916 | -417.915865 | -417.914921 | -417.957879 | 29.431 | N#CCOC12CN(C1)C2 | N#CCOC12CN(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CN1C2 | 124.143 | 30.736 | -0.40542 | 3 | 0 |
117,431 | 5.10758 | 0.63198 | 0.56841 | 2.2987 | 77.7 | -0.2567 | 0.0198 | 0.2765 | 1,902.4906 | 0.143744 | -439.026282 | -439.015862 | -439.014918 | -439.063158 | 35.537 | COCC(=N)OCC#C | C#CCOC(=N)COC | false | CCCCC(C)CCC | 127.143 | 34.3877 | 0.25987 | 3 | 1 | |
32,974 | 2.75756 | 1.29923 | 0.95962 | 2.1023 | 82.97 | -0.1906 | 0.0491 | 0.2396 | 1,279.3512 | 0.170706 | -403.17521 | -403.165738 | -403.164794 | -403.210433 | 34.279 | CCOC1=CC=CN1C | CCOc1cccn1C | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.171 | 36.582 | 1.4238 | 2 | 0 |
72,950 | 2.6508 | 1.50752 | 1.20838 | 1.3737 | 75.43 | -0.2266 | 0.0362 | 0.2628 | 1,066.2515 | 0.132721 | -421.737121 | -421.728189 | -421.727245 | -421.77009 | 34.116 | CC1(C#C)C2OCC12O | C#CC1(C)C2OCC21O | false | CCC1(C)C2CCC21C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
124,955 | 3.01164 | 1.3435 | 1.00805 | 3.0498 | 76.29 | -0.2375 | -0.0062 | 0.2312 | 1,176.2274 | 0.135929 | -417.970924 | -417.962735 | -417.96179 | -418.004575 | 29.905 | CC1=C(C=NO1)N1CC1 | Cc1oncc1N1CC1 | false | CC1CCCC1C1CC1 | c1nocc1N1CC1 | 124.143 | 33.453 | 0.80302 | 3 | 0 |
85,203 | 2.70908 | 1.1901 | 0.91745 | 6.9041 | 69.88 | -0.2569 | -0.0354 | 0.2215 | 1,239.8024 | 0.122515 | -437.899835 | -437.890886 | -437.889942 | -437.934497 | 31.848 | OC1CC(=O)C1CC#N | N#CCC1C(=O)CC1O | false | CCCC1C(C)CC1C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
85,722 | 2.53095 | 1.3929 | 1.02661 | 3.3711 | 74.67 | -0.2719 | 0.0133 | 0.2852 | 1,146.8827 | 0.123049 | -400.714098 | -400.705337 | -400.704393 | -400.74771 | 32.472 | OC1CC(C#C)C1C#N | C#CC1CC(O)C1C#N | false | CCC1CC(C)C1CC | C1CCC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
105,979 | 4.28701 | 1.1119 | 1.10841 | 1.7541 | 71.61 | -0.2226 | 0.0635 | 0.286 | 1,136.2137 | 0.134134 | -421.698668 | -421.690618 | -421.689673 | -421.731231 | 31.317 | OCC12C3C4C1C4(O)C23 | OCC12C3C4C1C4(O)C32 | false | CCC12C3C4C1C4(C)C32 | C12C3C1C1C2C31 | 124.139 | 28.4286 | -0.7846 | 2 | 2 |
107,919 | 3.45429 | 1.18732 | 1.09043 | 1.4413 | 86.05 | -0.2303 | 0.0856 | 0.3159 | 1,251.5136 | 0.194347 | -367.160884 | -367.152187 | -367.151242 | -367.194017 | 34.051 | CCC12CC3C1N2C3C | CCC12CC3C(C)N1C32 | false | CCC12CC3C(C)C1C32 | C1C2CN3C1C23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
3,376 | 5.32122 | 2.36423 | 2.15737 | 1.5269 | 62.8 | -0.2312 | 0.0307 | 0.2619 | 652.2278 | 0.113723 | -287.354343 | -287.348169 | -287.347224 | -287.384054 | 23.755 | C#CC1C2CCN12 | C#CC1C2CCN12 | true | CCC1C2CCC12 | C1CN2CC12 | 93.129 | 27.732 | 0.0761 | 1 | 0 |
99,824 | 1.98937 | 1.48357 | 1.09886 | 5.1159 | 76.3 | -0.2574 | -0.0343 | 0.2231 | 1,202.3694 | 0.155974 | -419.225895 | -419.215103 | -419.214159 | -419.262742 | 37.644 | CNC(C)(C#N)C(C)=O | CNC(C)(C#N)C(C)=O | true | CCC(C)(CC)C(C)C | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
115,317 | 2.79949 | 1.30368 | 0.9331 | 4.941 | 76.74 | -0.2479 | 0.0227 | 0.2706 | 1,268.041 | 0.172537 | -440.33744 | -440.328408 | -440.327464 | -440.371338 | 33.226 | CN1CCC(CO)C1=O | CN1CCC(CO)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
12,040 | 3.91824 | 1.74626 | 1.55806 | 4.2654 | 65.12 | -0.2468 | 0.022 | 0.2688 | 842.3476 | 0.120264 | -358.799296 | -358.792173 | -358.791229 | -358.830349 | 27.427 | NC1(CC2NC12)C#N | N#CC1(N)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 109.132 | 27.8601 | -1.04842 | 3 | 2 |
93,693 | 3.00491 | 1.1221 | 1.036 | 1.1887 | 88.76 | -0.239 | 0.0797 | 0.3187 | 1,345.6479 | 0.228825 | -389.520939 | -389.511136 | -389.510192 | -389.554583 | 38.91 | CC1CCC(C)(C)OC1 | CC1CCC(C)(C)OC1 | true | CC1CCC(C)(C)CC1 | C1CCOCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
93,186 | 2.89712 | 1.42657 | 0.99954 | 6.8925 | 66.93 | -0.2574 | -0.0481 | 0.2092 | 1,144.8156 | 0.124767 | -475.089044 | -475.080789 | -475.079845 | -475.12218 | 30.365 | CC1CNC(=O)C(=O)O1 | CC1CNC(=O)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1NCCOC1=O | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
98,424 | 2.6147 | 1.29394 | 1.00171 | 2.687 | 73.66 | -0.2387 | 0.0037 | 0.2424 | 1,239.3183 | 0.157141 | -460.18693 | -460.177282 | -460.176337 | -460.221378 | 35.335 | COC(=O)C1(C)CC1O | COC(=O)C1(C)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
110,630 | 2.4063 | 1.35302 | 1.04866 | 1.1864 | 82.3 | -0.2047 | 0.0788 | 0.2835 | 1,248.0216 | 0.181443 | -387.006195 | -386.997249 | -386.996304 | -387.039952 | 35.059 | CCC1C2C3CC3C12O | CCC1C2C3CC3C12O | true | CCC1C2C3CC3C12C | C1C2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
4,255 | 3.98213 | 2.10754 | 1.37815 | 5.1549 | 56.12 | -0.2746 | -0.066 | 0.2086 | 798.0616 | 0.072733 | -434.584033 | -434.577783 | -434.576839 | -434.615035 | 22.617 | N=C1OC=CC(=O)O1 | N=c1occc(=O)o1 | false | CC1CCCC(C)C1 | N=c1occc(=O)o1 | 113.072 | 23.0987 | -0.28773 | 4 | 1 |
109,992 | 2.067 | 1.4147 | 1.02081 | 3.9741 | 79.16 | -0.2396 | -0.013 | 0.2266 | 1,252.6025 | 0.181186 | -424.221681 | -424.211953 | -424.211009 | -424.256509 | 35.773 | CC1CC(C=O)C1CO | CC1CC(C=O)C1CO | true | CCC1CC(C)C1CC | C1CCC1 | 128.171 | 33.9108 | 0.4498 | 2 | 1 |
40,961 | 3.27709 | 1.29658 | 1.16565 | 1.7406 | 77.75 | -0.2559 | 0.0799 | 0.3357 | 1,144.7291 | 0.184927 | -424.21696 | -424.209089 | -424.208145 | -424.249337 | 31.152 | C1CC2(C1)COCOC2 | C1CC2(C1)COCOC2 | true | C1CCC2(CC1)CCC2 | C1CC2(C1)COCOC2 | 128.171 | 33.055 | 1.161 | 2 | 0 |
75,281 | 3.14762 | 1.46534 | 1.13789 | 2.0373 | 73.81 | -0.2384 | -0.0353 | 0.2031 | 1,075.0881 | 0.136487 | -418.020989 | -418.013131 | -418.012187 | -418.053705 | 29.37 | CC1=NCC2N1CC2=O | CC1=NCC2C(=O)CN12 | false | CC1CC2C(C)CCC12 | O=C1CN2C=NCC12 | 124.143 | 33.477 | -0.3283 | 3 | 0 |
130,407 | 2.73569 | 0.96327 | 0.74467 | 8.7661 | 71.88 | -0.2232 | -0.0751 | 0.1481 | 1,493.5635 | 0.120718 | -471.201988 | -471.191287 | -471.190342 | -471.239492 | 36.465 | NC1=NOC([O-])=C1C[NH3+] | Nc1noc([O-])c1C[NH3+] | false | CCC1C(C)CCC1C | c1cnoc1 | 129.119 | 26.9535 | -1.9277 | 4 | 2 |
124,585 | 3.63262 | 0.99304 | 0.94613 | 4.3804 | 82.25 | -0.2408 | 0.0104 | 0.2512 | 1,376.011 | 0.170442 | -399.349379 | -399.339736 | -399.338792 | -399.385205 | 34.355 | CC(C)N1C=C(C)N=N1 | Cc1cn(C(C)C)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 125.175 | 35.144 | 1.16742 | 3 | 0 |
2,098 | 4.77072 | 2.3799 | 1.72725 | 1.1795 | 65.89 | -0.2429 | 0.022 | 0.2649 | 756.3179 | 0.149678 | -309.726244 | -309.719536 | -309.718592 | -309.756595 | 25.614 | CC1COCC=C1 | CC1C=CCOC1 | false | CC1CCCCC1 | C1=CCOCC1 | 98.145 | 29.123 | 1.2089 | 1 | 0 |
97,745 | 5.20158 | 0.70341 | 0.68003 | 1.2185 | 87.23 | -0.2404 | 0.0289 | 0.2693 | 1,697.6955 | 0.159329 | -385.798178 | -385.789375 | -385.788431 | -385.83416 | 32.156 | OCC#CC1C2CC1C2 | OCC#CC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 122.167 | 34.5658 | 0.6381 | 1 | 1 |
45,162 | 2.96276 | 1.77812 | 1.54395 | 3.0919 | 70.73 | -0.236 | -0.0126 | 0.2234 | 903.93 | 0.138952 | -421.854835 | -421.84845 | -421.847506 | -421.88556 | 26.54 | O=C1CC2CC3C(O2)C13 | O=C1CC2CC3C(O2)C13 | true | CC1CC2CC3C(C2)C13 | O=C1CC2CC3C(O2)C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
85,999 | 1.90591 | 1.44944 | 1.33949 | 2.5396 | 85.46 | -0.2463 | -0.0218 | 0.2245 | 1,193.3975 | 0.203191 | -388.303546 | -388.293224 | -388.292279 | -388.338438 | 38.536 | CC1CC(C)(C=O)C1C | CC1CC(C)(C=O)C1C | true | CCC1(C)CC(C)C1C | C1CCC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
20,237 | 4.22844 | 2.65626 | 2.30242 | 1.6274 | 65.54 | -0.2349 | 0.0979 | 0.3327 | 660.0824 | 0.133889 | -346.553667 | -346.548484 | -346.54754 | -346.582609 | 22.271 | C1OC2C3C4C3C2C14 | C1OC2C3C1C1C2C31 | false | C1CC2C3C1C1C2C31 | C1OC2C3C1C1C2C31 | 108.14 | 27.19 | 0.507 | 1 | 0 |
106,012 | 3.27565 | 1.61405 | 1.4062 | 1.5292 | 78.07 | -0.2319 | 0.0669 | 0.2988 | 978.4012 | 0.160423 | -385.809219 | -385.801905 | -385.800961 | -385.840923 | 29.611 | OCC12C3C4C3C1CC24 | OCC12C3CC1C1C3C12 | false | CCC12C3CC1C1C3C12 | C1C2C3C1C1C2C31 | 122.167 | 31.5858 | 0.4906 | 1 | 1 |
98,556 | 3.52602 | 1.14708 | 0.9527 | 3.7204 | 70.8 | -0.255 | -0.0368 | 0.2182 | 1,223.2581 | 0.134339 | -458.930658 | -458.922247 | -458.921303 | -458.964171 | 31.133 | OCC(=O)C12CC1CO2 | O=C(CO)C12CC1CO2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
28,040 | 3.92926 | 0.95368 | 0.86898 | 2.2604 | 77.48 | -0.1895 | 0.0123 | 0.2018 | 1,327.8077 | 0.125697 | -396.960719 | -396.952182 | -396.951238 | -396.994777 | 31.297 | NC1=CN(CC#N)C=C1 | N#CCn1ccc(N)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 121.143 | 34.4574 | 0.59388 | 3 | 1 |
114,933 | 3.38772 | 1.11553 | 0.89987 | 5.1026 | 69.37 | -0.2845 | -0.0574 | 0.227 | 1,252.1834 | 0.112571 | -453.959291 | -453.950999 | -453.950055 | -453.992869 | 29.142 | COC1CN=C(O1)C#N | COC1CN=C(C#N)O1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 126.115 | 29.797 | -0.08882 | 4 | 0 |
129,253 | 3.48641 | 1.68335 | 1.14344 | 3.6274 | 64.64 | -0.2747 | -0.0814 | 0.1933 | 949.6326 | 0.078874 | -468.773686 | -468.76723 | -468.766286 | -468.804646 | 24.184 | N=C1OCC2=C1ON=N2 | N=C1OCc2nnoc21 | false | CC1CCC2CCCC12 | N=C1OCc2nnoc21 | 125.087 | 25.9157 | -0.07483 | 5 | 1 |
731 | 9.39394 | 3.54635 | 2.61617 | 4.1169 | 47.56 | -0.2499 | 0.0027 | 0.2526 | 482.4411 | 0.086525 | -281.476938 | -281.471586 | -281.470642 | -281.506126 | 18.403 | CC1=CNN=N1 | Cc1c[nH]nn1 | false | CC1CCCC1 | c1c[nH]nn1 | 83.094 | 21.1197 | 0.11312 | 2 | 1 |
65,816 | 3.42637 | 0.83966 | 0.77898 | 5.4443 | 79.56 | -0.2726 | 0.0417 | 0.3142 | 1,510.4679 | 0.170237 | -403.159606 | -403.150205 | -403.149261 | -403.194258 | 35.002 | OC1(CCC#N)CCC1 | N#CCCC1(O)CCC1 | false | CCCCC1(C)CCC1 | C1CCC1 | 125.171 | 33.6478 | 1.20518 | 2 | 1 |
111,483 | 2.84269 | 1.48921 | 1.09332 | 3.8364 | 72.09 | -0.248 | 0.0108 | 0.2588 | 1,101.8805 | 0.149423 | -439.086955 | -439.079273 | -439.078329 | -439.119227 | 30.185 | OCC1C2CC2OC1=N | N=C1OC2CC2C1CO | false | CCC1C(C)CC2CC21 | N=C1CC2CC2O1 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
118,327 | 2.55361 | 1.0785 | 0.80784 | 1.4108 | 74.18 | -0.2694 | -0.0163 | 0.2531 | 1,435.8732 | 0.158708 | -456.423936 | -456.414002 | -456.413058 | -456.459497 | 35.404 | CCCN(C=O)C(N)=O | CCCN(C=O)C(N)=O | true | CCCC(CC)C(C)C | 130.147 | 32.6444 | -0.0665 | 2 | 1 | |
117,740 | 2.34565 | 1.1514 | 0.99933 | 2.2227 | 72.31 | -0.2458 | -0.0362 | 0.2097 | 1,275.6827 | 0.130786 | -458.912095 | -458.901711 | -458.900767 | -458.948016 | 36.136 | COCC(O)(C=O)C#C | C#CC(O)(C=O)COC | false | CCCC(C)(CC)CC | 128.127 | 31.7228 | -0.804 | 3 | 1 | |
122,517 | 4.44496 | 0.53447 | 0.50846 | 1.3964 | 90.88 | -0.2566 | 0.0793 | 0.3358 | 2,268.9842 | 0.227417 | -389.479674 | -389.468408 | -389.467464 | -389.517448 | 40.23 | CCCCC1CC1CO | CCCCC1CC1CO | true | CCCCC1CC1CC | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
127,377 | 3.86398 | 1.10062 | 1.08998 | 3.9633 | 74.93 | -0.2422 | -0.009 | 0.2333 | 1,164.747 | 0.137666 | -414.15005 | -414.142094 | -414.14115 | -414.18401 | 29.199 | CN1CC1C1=CN=NN1 | CN1CC1c1cnn[nH]1 | false | CC1CC1C1CCCC1 | c1nn[nH]c1C1CN1 | 124.147 | 31.7537 | -0.2088 | 3 | 1 |
98,618 | 4.04888 | 1.01668 | 0.93344 | 1.7595 | 80.81 | -0.2369 | -0.0226 | 0.2144 | 1,343.778 | 0.170387 | -403.120255 | -403.111323 | -403.110379 | -403.154745 | 33.098 | CCC(=O)C1C2CCN12 | CCC(=O)C1C2CCN21 | false | CCC(C)C1C2CCC21 | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
21,437 | 3.97168 | 2.14985 | 1.39483 | 2.4557 | 52.98 | -0.2958 | -0.1052 | 0.1906 | 777.1718 | 0.059858 | -450.584081 | -450.577812 | -450.576867 | -450.615389 | 22.105 | N=C1ON=CC(=O)O1 | N=c1oncc(=O)o1 | false | CC1CCCC(C)C1 | N=c1oncc(=O)o1 | 114.06 | 20.8937 | -0.89273 | 5 | 1 |
34,401 | 2.7885 | 1.5421 | 1.29016 | 2.2341 | 73.99 | -0.2522 | 0.0188 | 0.2709 | 1,023.4498 | 0.136089 | -421.773143 | -421.765443 | -421.764498 | -421.805276 | 29.804 | C#CC12COCC1CO2 | C#CC12COCC1CO2 | true | CCC12CCCC1CC2 | C1OCC2OCC12 | 124.139 | 31.825 | 0.035 | 2 | 0 |
8,331 | 5.11079 | 1.32624 | 1.30092 | 1.4423 | 75.18 | -0.236 | 0.0804 | 0.3164 | 1,051.8988 | 0.177003 | -348.99008 | -348.982155 | -348.981211 | -349.022573 | 30.444 | CC1CC2(CCC2)O1 | CC1CC2(CCC2)O1 | true | CC1CC2(CCC2)C1 | C1CC2(C1)CCO2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
30,571 | 6.56331 | 0.66928 | 0.61195 | 0.7373 | 92.45 | -0.2049 | -0.0107 | 0.1942 | 1,808.626 | 0.1361 | -384.702487 | -384.693779 | -384.692835 | -384.737599 | 31.146 | CCC#CC1=CC=CO1 | CCC#Cc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 120.151 | 35.877 | 2.0411 | 1 | 0 |
130,410 | 3.78775 | 1.12505 | 0.88609 | 6.7892 | 76 | -0.2175 | -0.0301 | 0.1874 | 1,255.3873 | 0.127443 | -434.090173 | -434.082321 | -434.081377 | -434.122828 | 29.522 | [NH3+]CC1=CC(=O)C=N[N-]1 | [NH3+]Cc1cc(=O)cn[n-]1 | false | CCC1CCCC(C)C1 | O=c1cc[n-]nc1 | 125.131 | 30.4191 | -1.8591 | 2 | 1 |
116,308 | 2.36022 | 1.25282 | 0.91561 | 1.1896 | 75.01 | -0.256 | 0.0785 | 0.3345 | 1,328.2791 | 0.182294 | -461.35975 | -461.349952 | -461.349007 | -461.394927 | 34.944 | COC1OCCC1CO | COC1OCCC1CO | true | CCC1CCCC1CC | C1CCOC1 | 132.159 | 31.9418 | -0.0123 | 3 | 1 |
115,918 | 3.5959 | 1.13178 | 0.96062 | 0.5352 | 82.19 | -0.2176 | 0.0876 | 0.3051 | 1,308.6309 | 0.195681 | -404.326395 | -404.317755 | -404.316811 | -404.359764 | 33.456 | CCC1CN2CC2CO1 | CCC1CN2CC2CO1 | true | CCC1CCC2CC2C1 | C1CN2CC2CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
62,328 | 4.17904 | 1.2932 | 1.14832 | 1.1735 | 76.07 | -0.2276 | 0.0219 | 0.2495 | 1,061.6291 | 0.122432 | -400.604163 | -400.596286 | -400.595342 | -400.636091 | 31.285 | OC1(C#C)C2C3CN3C12 | C#CC1(O)C2C3CN3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
33,622 | 3.5132 | 1.64658 | 1.44425 | 5.2572 | 73.01 | -0.2574 | 0.0118 | 0.2692 | 902.4024 | 0.115342 | -379.597177 | -379.591015 | -379.590071 | -379.627682 | 25.252 | N#CC12C3C4C3C1NC24 | N#CC12C3NC1C1C3C12 | false | CCC12C3CC1C1C3C12 | N1C2C3C1C1C2C31 | 118.139 | 29.2277 | -0.27382 | 2 | 1 |
122,595 | 3.7559 | 0.7827 | 0.68173 | 1.6763 | 77.72 | -0.2536 | 0.0162 | 0.2698 | 1,684.1607 | 0.169778 | -440.274412 | -440.264708 | -440.263763 | -440.310318 | 34.161 | CCCOC1COC1=N | CCCOC1COC1=N | true | CCCCC1CCC1C | N=C1CCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
79,837 | 2.63648 | 1.6535 | 1.42208 | 1.6843 | 81.4 | -0.2204 | 0.0906 | 0.311 | 1,045.917 | 0.183532 | -387.069907 | -387.061802 | -387.060858 | -387.10195 | 32.446 | CC1C2C3OCC1C23C | CC1C2COC3C1C23C | false | CC1C2CCC3C1C23C | C1OC2C3CC1C32 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
93,775 | 2.41904 | 1.48637 | 1.11882 | 1.4178 | 76.64 | -0.2405 | 0.0213 | 0.2617 | 1,172.1576 | 0.170256 | -440.311136 | -440.301606 | -440.300662 | -440.346067 | 34.976 | CC1N=C(C)OCC1O | CC1=NC(C)C(O)CO1 | false | CC1CCC(C)C(C)C1 | C1=NCCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
41,068 | 4.01169 | 1.86714 | 1.66926 | 1.2851 | 77.93 | -0.2104 | 0.0845 | 0.2949 | 855.4219 | 0.150159 | -364.683313 | -364.677474 | -364.676529 | -364.713011 | 26.073 | C1CC23C4C5C4C2C5N13 | C1CC23C4C5C4C2C5N13 | true | C1CC23C1C1C4C(C42)C13 | C1CC23C4C5C4C2C5N13 | 119.167 | 31.802 | 0.3187 | 1 | 0 |
51,104 | 4.63739 | 0.93079 | 0.8525 | 2.6585 | 66.66 | -0.2633 | -0.0407 | 0.2226 | 1,296.7115 | 0.110483 | -457.766519 | -457.758376 | -457.757432 | -457.800595 | 29.049 | O=CCC12CC1C(=O)O2 | O=CCC12CC1C(=O)O2 | true | CCCC12CC(C)C1C2 | O=C1OC2CC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
60,493 | 2.59053 | 0.9095 | 0.70738 | 4.4485 | 77 | -0.2677 | 0.0163 | 0.284 | 1,616.6669 | 0.179222 | -461.384526 | -461.373825 | -461.372881 | -461.421833 | 37.156 | CC(C)OCCOC=O | CC(C)OCCOC=O | true | CCCCCCC(C)C | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
103,116 | 2.38379 | 1.25361 | 1.04035 | 4.422 | 73.54 | -0.2359 | 0.0255 | 0.2615 | 1,207.2536 | 0.147414 | -435.245002 | -435.235081 | -435.234137 | -435.279568 | 36.157 | NC1C(C#N)C1(N)CO | N#CC1C(N)C1(N)CO | false | CCC1C(C)C1(C)CC | C1CC1 | 127.147 | 31.0826 | -1.84312 | 4 | 3 |
28,959 | 2.92967 | 1.53815 | 1.01489 | 2.3527 | 88.62 | -0.2386 | -0.0413 | 0.1973 | 1,126.7854 | 0.124792 | -363.647017 | -363.638971 | -363.638027 | -363.679651 | 30.333 | CC1=CC=CN=C1C#C | C#Cc1ncccc1C | false | CCC1CCCCC1C | c1ccncc1 | 117.151 | 36.909 | 1.37132 | 1 | 0 |
60,011 | 2.99683 | 0.77783 | 0.69454 | 5.189 | 83.27 | -0.2778 | 0.0386 | 0.3165 | 1,693.6821 | 0.191819 | -404.375921 | -404.364916 | -404.363972 | -404.413093 | 39.383 | CC(O)CC(C)CC#N | CC(O)CC(C)CC#N | true | CCCC(C)CC(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
21,424 | 3.40664 | 2.44975 | 1.42501 | 1.809 | 63.27 | -0.2419 | -0.04 | 0.2019 | 784.9944 | 0.085953 | -406.966498 | -406.959911 | -406.958967 | -406.99765 | 24.289 | N=C1NN=NNC1=N | N=c1[nH]nn[nH]c1=N | false | CC1CCCCC1C | N=c1[nH]nn[nH]c1=N | 112.096 | 22.4428 | -1.90826 | 4 | 4 |
89,083 | 5.47304 | 0.57209 | 0.54216 | 1.6948 | 90.08 | -0.2247 | 0.059 | 0.2837 | 2,057.2418 | 0.191707 | -367.151242 | -367.140732 | -367.139788 | -367.187763 | 38.013 | CC1CN1CCCC#C | C#CCCCN1CC1C | false | CCCCCC1CC1C | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
23,663 | 3.94744 | 1.96634 | 1.31298 | 1.4198 | 59.6 | -0.2338 | -0.0258 | 0.208 | 830.7513 | 0.085959 | -418.881269 | -418.875003 | -418.874058 | -418.911587 | 23.849 | NC1=NC=CC(F)=N1 | Nc1nccc(F)n1 | false | CC1CCCC(C)C1 | c1cncnc1 | 113.095 | 26.4024 | 0.1979 | 3 | 1 |
99,538 | 2.15137 | 1.17312 | 0.89603 | 1.6837 | 83.52 | -0.2574 | 0.026 | 0.2834 | 1,364.7694 | 0.154953 | -385.817784 | -385.807095 | -385.806151 | -385.853462 | 38.828 | CCC(C#C)C(O)C#C | C#CC(O)C(C#C)CC | false | CCC(C)C(CC)CC | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
55,820 | 3.81494 | 0.99137 | 0.90354 | 2.2499 | 73.89 | -0.2339 | 0.0328 | 0.2667 | 1,327.6664 | 0.14687 | -439.068634 | -439.059782 | -439.058838 | -439.103979 | 31.747 | CC(=O)NC1C2COC12 | CC(=O)NC1C2COC21 | false | CC(C)CC1C2CCC21 | C1OC2CC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
63,816 | 3.18663 | 1.50128 | 1.33748 | 1.645 | 81.14 | -0.2402 | 0.074 | 0.3142 | 1,060.9349 | 0.18211 | -387.037703 | -387.029496 | -387.028552 | -387.069757 | 33.394 | CC1(C)OC2C3CC3C12 | CC1(C)OC2C3CC3C21 | false | CC1(C)CC2C3CC3C21 | C1OC2C1C1CC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
44,290 | 3.94917 | 1.87378 | 1.63705 | 4.0491 | 67.78 | -0.2486 | 0.0227 | 0.2713 | 819.4065 | 0.115824 | -416.74937 | -416.743743 | -416.742799 | -416.779244 | 23.834 | N=C1OC2C3C4C3N1C24 | N=C1OC2C3C4C2N1C34 | false | CC1CC2C3C1C1C2C31 | N=C1OC2C3C4C2N1C34 | 122.127 | 28.9947 | -0.36763 | 2 | 1 |
23,107 | 1.90533 | 1.75875 | 0.92597 | 2.8046 | 77.87 | -0.2341 | -0.0678 | 0.1663 | 1,198.8455 | 0.123505 | -437.871967 | -437.863355 | -437.86241 | -437.906419 | 30.756 | ON=C1CCC=C1C=O | O=CC1=CCCC1=NO | false | CCC1CCCC1CC | N=C1C=CCC1 | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
123,180 | 7.29924 | 0.46065 | 0.44758 | 3.7846 | 81.04 | -0.2443 | 0.0749 | 0.3193 | 2,427.6378 | 0.192751 | -441.435225 | -441.42451 | -441.423565 | -441.472971 | 36.835 | OCCCOCC1CN1 | OCCCOCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 131.175 | 34.3125 | -0.6428 | 3 | 2 |
29,028 | 2.65161 | 1.71243 | 1.16541 | 2.4762 | 82.07 | -0.2437 | -0.0798 | 0.1639 | 1,046.2029 | 0.12583 | -396.950562 | -396.942763 | -396.941819 | -396.982928 | 29.154 | CC1=CC=NC=NC1=N | Cc1ccncnc1=N | false | CC1CCCCCC1C | N=c1cccncn1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
100,057 | 2.81715 | 1.00527 | 0.9149 | 0.0744 | 95.63 | -0.2781 | 0.0766 | 0.3547 | 1,492.5418 | 0.251219 | -353.557697 | -353.546924 | -353.54598 | -353.593115 | 41.449 | CCC(C)(C)C1CCC1 | CCC(C)(C)C1CCC1 | true | CCC(C)(C)C1CCC1 | C1CCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
93,493 | 2.62591 | 1.32356 | 0.94265 | 2.9883 | 83.5 | -0.2236 | -0.0102 | 0.2134 | 1,289.6615 | 0.194669 | -404.375662 | -404.36653 | -404.365585 | -404.409312 | 35.129 | CC1CC(=O)CCN1C | CC1CC(=O)CCN1C | true | CC1CCC(C)C(C)C1 | O=C1CCNCC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
129,257 | 5.67315 | 1.065 | 0.89667 | 3.2179 | 80.61 | -0.2427 | -0.0871 | 0.1556 | 1,198.7634 | 0.088526 | -415.552846 | -415.545347 | -415.544402 | -415.58503 | 28.231 | N=C1ON=C(C=C1)C#C | C#Cc1ccc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 120.111 | 30.2927 | 0.13537 | 3 | 1 |
32,909 | 4.33082 | 0.8304 | 0.73026 | 2.0858 | 79.92 | -0.1987 | 0.0319 | 0.2306 | 1,583.4861 | 0.160146 | -419.256709 | -419.247556 | -419.246612 | -419.291223 | 33.542 | CCCC1=CN=C(N)O1 | CCCc1cnc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.159 | 34.9104 | 1.2093 | 3 | 1 |
10,067 | 3.40235 | 1.25715 | 0.98453 | 3.4663 | 72.38 | -0.2618 | 0.0309 | 0.2928 | 1,206.7002 | 0.163392 | -365.075673 | -365.065877 | -365.064932 | -365.110961 | 33.65 | CCC(CC#N)OC | CCC(CC#N)OC | true | CCCC(CC)CC | 113.16 | 31.318 | 1.32508 | 2 | 0 | |
66,149 | 4.20522 | 0.72057 | 0.69199 | 0.2124 | 79.28 | -0.2623 | 0.0902 | 0.3525 | 1,689.1539 | 0.18044 | -424.18752 | -424.177836 | -424.176892 | -424.223179 | 35.16 | CC1(CCC2CO2)CO1 | CC1(CCC2CO2)CO1 | true | CC1(CCC2CC2)CC1 | C(CC1CO1)C1CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
6,786 | 7.45046 | 0.64691 | 0.60722 | 2.1901 | 68.91 | -0.2443 | 0.0347 | 0.279 | 1,769.5945 | 0.163651 | -402.234027 | -402.223783 | -402.222839 | -402.270966 | 34.678 | NC(=O)CCCCO | NC(=O)CCCCO | true | CCCCCC(C)C | 117.148 | 30.1312 | -0.3657 | 2 | 2 | |
120,602 | 4.03565 | 0.69151 | 0.66843 | 3.8185 | 81.45 | -0.2468 | -0.0137 | 0.2331 | 1,726.0978 | 0.179793 | -424.226116 | -424.215603 | -424.214659 | -424.262287 | 37.34 | CC1(CC1CCO)C=O | CC1(C=O)CC1CCO | false | CCCC1CC1(C)CC | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
53,693 | 3.47682 | 0.58747 | 0.56432 | 2.3263 | 85.23 | -0.25 | 0.0327 | 0.2827 | 2,078.1996 | 0.178793 | -424.191805 | -424.180363 | -424.179418 | -424.230865 | 38.943 | CC#CCOCC(C)O | CC#CCOCC(C)O | true | CCCCCCC(C)C | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
28,477 | 3.19276 | 1.42467 | 0.99112 | 2.6758 | 71.17 | -0.2374 | -0.0232 | 0.2142 | 1,125.2191 | 0.114442 | -454.034979 | -454.027272 | -454.026328 | -454.067208 | 29.109 | CC1=CN=C(O)N=C1O | Cc1cnc(O)nc1O | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 126.115 | 30.0986 | 0.19622 | 4 | 2 |
104,973 | 2.10104 | 1.69898 | 1.06739 | 1.6757 | 70.73 | -0.2439 | -0.0886 | 0.1552 | 1,129.3757 | 0.132238 | -458.948898 | -458.939448 | -458.938503 | -458.983911 | 33.347 | COC1(CC1)C(=O)C=O | COC1(C(=O)C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
52,315 | 4.58805 | 0.75774 | 0.71027 | 3.3582 | 78.03 | -0.2573 | 0.0214 | 0.2787 | 1,616.0834 | 0.171803 | -440.283205 | -440.273979 | -440.273035 | -440.319413 | 32.258 | N=COCC1CCOC1 | N=COCC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
5,511 | 3.7575 | 1.97813 | 1.30657 | 3.9034 | 67.31 | -0.2495 | -0.0345 | 0.2151 | 863.2888 | 0.09787 | -357.697679 | -357.690634 | -357.68969 | -357.729491 | 24.558 | CN1C=NC=C1C#N | Cn1cncc1C#N | false | CCC1CCCC1C | c1c[nH]cn1 | 107.116 | 27.923 | 0.29178 | 3 | 0 |
85,397 | 2.01879 | 1.68769 | 0.9511 | 2.9158 | 67.56 | -0.2727 | -0.0206 | 0.2521 | 1,165.4546 | 0.124484 | -475.072771 | -475.064616 | -475.063672 | -475.105979 | 30.324 | OC1CC(=N)OC(=O)C1 | N=C1CC(O)CC(=O)O1 | false | CC1CC(C)CC(C)C1 | N=C1CCCC(=O)O1 | 129.115 | 29.0595 | -0.33843 | 4 | 2 |
129,735 | 2.38025 | 1.91822 | 1.06347 | 3.4722 | 67.64 | -0.2107 | -0.0596 | 0.1511 | 1,016.3155 | 0.089122 | -489.87814 | -489.870424 | -489.86948 | -489.910125 | 29.129 | NC1=C(O)ON=CC1=O | Nc1c(O)oncc1=O | false | CC1CCCC(C)C1C | O=c1cconc1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
5,958 | 3.21913 | 1.14357 | 1.04508 | 1.8358 | 77.09 | -0.2593 | 0.059 | 0.3183 | 1,224.7203 | 0.173647 | -348.969245 | -348.959093 | -348.958149 | -349.003926 | 37.019 | CC(C)(CCO)C#C | C#CC(C)(C)CCO | false | CCCC(C)(C)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
122,831 | 3.96981 | 0.6219 | 0.58874 | 1.4496 | 80.27 | -0.2237 | 0.0153 | 0.239 | 1,998.861 | 0.192387 | -441.512913 | -441.501747 | -441.500803 | -441.550878 | 38.12 | CCCNCC(=O)OC | CCCNCC(=O)OC | true | CCCCCC(C)CC | 131.175 | 35.1767 | 0.159 | 3 | 1 | |
65,442 | 3.19579 | 0.91565 | 0.89202 | 3.2001 | 77.06 | -0.2532 | -0.0047 | 0.2485 | 1,363.9632 | 0.132235 | -421.799562 | -421.789946 | -421.789002 | -421.834771 | 34.35 | CC1(CC1OC=O)C#C | C#CC1(C)CC1OC=O | false | CCCC1CC1(C)CC | C1CC1 | 124.139 | 32.494 | 0.5712 | 2 | 0 |
33,711 | 3.87146 | 1.53876 | 1.27838 | 5.2002 | 73.89 | -0.2418 | -0.0254 | 0.2164 | 958.0367 | 0.114746 | -379.638234 | -379.631702 | -379.630757 | -379.669001 | 26.278 | N#CC12C=CC3CC1N23 | N#CC12C=CC3CC1N32 | false | CCC12CCC3CC1C32 | C1=CC2C3CC1N23 | 118.139 | 31.516 | 0.27508 | 2 | 0 |
96,557 | 2.20389 | 1.56121 | 1.08973 | 1.5558 | 82.51 | -0.2411 | 0.0811 | 0.3222 | 1,221.8836 | 0.206303 | -425.429117 | -425.419912 | -425.418968 | -425.46261 | 35.911 | CC1OCCCOC1C | CC1OCCCOC1C | true | CC1CCCCCC1C | C1COCCOC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
87,711 | 2.26151 | 1.30593 | 1.14622 | 1.458 | 85.62 | -0.2305 | 0.0757 | 0.3062 | 1,246.5224 | 0.203941 | -388.265348 | -388.255247 | -388.254303 | -388.30019 | 38.197 | CC1CC2(CC2O)C1C | CC1CC2(CC2O)C1C | true | CC1CC2(CC2C)C1C | C1CC2(C1)CC2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
30,841 | 2.24824 | 1.43566 | 0.91152 | 2.1961 | 81.81 | -0.1865 | 0.0269 | 0.2135 | 1,316.7793 | 0.158511 | -419.25107 | -419.241224 | -419.24028 | -419.286278 | 34.603 | CNC1=C(C)N=C(C)O1 | CNc1oc(C)nc1C | false | CCC1CC(C)CC1C | c1cocn1 | 126.159 | 35.5237 | 1.33314 | 3 | 1 |
87,722 | 2.37065 | 1.37197 | 1.17729 | 2.9202 | 78.5 | -0.2286 | 0.07 | 0.2985 | 1,185.2266 | 0.180344 | -424.194948 | -424.185399 | -424.184454 | -424.229287 | 36.248 | CC1OC2(CC2O)C1C | CC1OC2(CC2O)C1C | true | CC1CC2(CC2C)C1C | C1CC2(CC2)O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
133,691 | 2.57814 | 1.16328 | 0.96581 | 3.1873 | 57.13 | -0.276 | 0.0136 | 0.2896 | 1,205.0898 | 0.107166 | -585.454046 | -585.444848 | -585.443903 | -585.489 | 32.021 | CC(OC=N)C(F)(F)F | CC(OC=N)C(F)(F)F | true | CCCC(C)C(C)(C)C | 141.092 | 25.3857 | 1.56087 | 2 | 1 | |
116,911 | 4.88079 | 0.5811 | 0.54871 | 2.3343 | 83.97 | -0.249 | 0.025 | 0.274 | 2,053.502 | 0.155504 | -422.960176 | -422.949728 | -422.948784 | -422.997676 | 35.836 | COCC#CC1(C)CO1 | COCC#CC1(C)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
55,279 | 2.31605 | 1.32776 | 1.15159 | 3.3279 | 82.28 | -0.2409 | 0.0269 | 0.2678 | 1,216.3252 | 0.192937 | -404.387286 | -404.377052 | -404.376107 | -404.422429 | 38.225 | CC1(C)CCC1C(N)=O | CC1(C)CCC1C(N)=O | true | CC(C)C1CCC1(C)C | C1CCC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
26,849 | 2.95938 | 1.45708 | 0.98832 | 4.8934 | 81.82 | -0.2201 | -0.0607 | 0.1594 | 1,176.3842 | 0.135478 | -418.050802 | -418.041914 | -418.04097 | -418.085547 | 31.57 | CC1=C(C)C=NC(=N)O1 | Cc1cnc(=N)oc1C | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.