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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
112,091 | 3.12177 | 1.28263 | 1.00311 | 0.498 | 76.71 | -0.2403 | 0.0263 | 0.2666 | 1,196.8808 | 0.160108 | -423.015666 | -423.007373 | -423.006429 | -423.048734 | 31.571 | OCC1C=CCC2OC12 | OCC1C=CCC2OC12 | true | CCC1CCCC2CC12 | C1=CCC2OC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
48,266 | 2.20711 | 1.07198 | 0.79314 | 2.6159 | 76.98 | -0.2776 | -0.0507 | 0.2269 | 1,441.2823 | 0.145933 | -401.956776 | -401.947356 | -401.946412 | -401.992439 | 33.04 | O=CC(CC1CC1)C#N | N#CC(C=O)CC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
116,817 | 6.49809 | 0.42774 | 0.41809 | 3.8019 | 83.37 | -0.2463 | -0.0193 | 0.227 | 2,546.7886 | 0.167319 | -440.286437 | -440.275434 | -440.27449 | -440.325252 | 36.062 | COC=NCCCC=O | COC=NCCCC=O | true | CCCCCCCCC | 129.159 | 35.666 | 0.6402 | 3 | 0 | |
53,275 | 2.69557 | 1.05041 | 0.8582 | 3.0377 | 79.07 | -0.2357 | 0.0331 | 0.2688 | 1,391.2934 | 0.134479 | -417.992333 | -417.982518 | -417.981574 | -418.028678 | 34.241 | CC#CC1CN1C(N)=O | CC#CC1CN1C(N)=O | true | CCCC1CC1C(C)C | C1CN1 | 124.143 | 33.5274 | -0.2274 | 1 | 1 |
66,271 | 2.14047 | 1.64674 | 1.46758 | 2.7045 | 66.57 | -0.2712 | -0.0112 | 0.2601 | 990.1976 | 0.110633 | -457.762854 | -457.754391 | -457.753447 | -457.795916 | 30.892 | CC1(OCOC1=O)C#C | C#CC1(C)OCOC1=O | false | CCC1(C)CCCC1C | O=C1COCO1 | 126.111 | 29.282 | -0.0908 | 3 | 0 |
103,579 | 2.85435 | 1.21606 | 1.08548 | 2.9764 | 74.56 | -0.2477 | -0.0342 | 0.2135 | 1,173.6875 | 0.147751 | -439.130971 | -439.122226 | -439.121281 | -439.16418 | 33.327 | CC1(CO)NC(=O)C=C1 | CC1(CO)C=CC(=O)N1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCN1 | 127.143 | 32.7735 | -0.5766 | 2 | 2 |
2,793 | 4.90412 | 1.98677 | 1.51964 | 2.6721 | 54.32 | -0.2491 | -0.0327 | 0.2163 | 775.8725 | 0.113407 | -361.695007 | -361.688047 | -361.687102 | -361.726474 | 24.688 | OCC1NCC1=O | O=C1CNC1CO | false | CCC1CCC1C | O=C1CNC1 | 101.105 | 23.8835 | -1.4804 | 3 | 2 |
29,365 | 3.37331 | 1.22216 | 0.90284 | 5.8502 | 79.06 | -0.2168 | -0.04 | 0.1768 | 1,236.8803 | 0.124016 | -437.931132 | -437.922474 | -437.92153 | -437.964343 | 31.705 | CC1=COC(C=O)=C1N | Cc1coc(C=O)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 125.127 | 33.2449 | 0.98272 | 3 | 1 |
105,881 | 2.0206 | 1.40124 | 1.25873 | 1.3578 | 85.77 | -0.2378 | 0.0777 | 0.3155 | 1,218.104 | 0.204873 | -388.267649 | -388.25778 | -388.256836 | -388.301932 | 37.686 | CCC12C(O)C1CC2C | CCC12C(C)CC1C2O | false | CCC12C(C)CC1C2C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
29,587 | 2.98671 | 1.30633 | 0.96312 | 1.6901 | 72.01 | -0.1948 | 0.0358 | 0.2306 | 1,176.865 | 0.124609 | -437.885268 | -437.876939 | -437.875995 | -437.918793 | 30.674 | OC1=CNC=C1C1CO1 | Oc1c[nH]cc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)c[nH]1 | 125.127 | 31.1505 | 0.7916 | 2 | 2 |
27,212 | 3.51303 | 1.61139 | 1.11237 | 2.6882 | 76.71 | -0.1843 | -0.0143 | 0.17 | 1,018.2195 | 0.116005 | -416.853911 | -416.847175 | -416.846231 | -416.8849 | 26.654 | OC1=C2C=CCN2C=N1 | Oc1ncn2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cncn2C1 | 122.127 | 32.9258 | 0.6155 | 3 | 1 |
94,737 | 2.65272 | 1.47364 | 1.24542 | 1.0556 | 77.73 | -0.2466 | 0.0673 | 0.3139 | 1,113.4839 | 0.182683 | -424.225737 | -424.21704 | -424.216096 | -424.258702 | 34.004 | CC1OCC2(O)CCC12 | CC1OCC2(O)CCC12 | true | CC1CCC2(C)CCC12 | C1CC2COCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
125,651 | 3.51024 | 1.62892 | 1.12036 | 3.0551 | 73.42 | -0.2165 | 0.003 | 0.2195 | 1,021.4618 | 0.11654 | -413.024792 | -413.01759 | -413.016646 | -413.056306 | 27.466 | CC1=NNC2=C1NC=N2 | Cc1n[nH]c2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2[nH]ncc2[nH]1 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
9,803 | 2.92703 | 1.54416 | 1.33136 | 3.3481 | 68.18 | -0.2371 | -0.018 | 0.2191 | 1,007.4641 | 0.150797 | -384.933577 | -384.924554 | -384.923609 | -384.96757 | 32.731 | CC(C=O)C1(O)CC1 | CC(C=O)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
1,705 | 4.55384 | 2.1654 | 1.9082 | 1.852 | 57.83 | -0.239 | 0.0243 | 0.2632 | 704.8508 | 0.115081 | -320.732586 | -320.725691 | -320.724747 | -320.763267 | 25.123 | NC1(CNC1)C#N | N#CC1(N)CNC1 | false | CCC1(C)CCC1 | C1CNC1 | 97.121 | 25.4011 | -1.18932 | 3 | 2 |
9,253 | 6.40193 | 0.78821 | 0.7318 | 2.9261 | 73.23 | -0.2517 | 0.0465 | 0.2982 | 1,541.8735 | 0.151329 | -384.914392 | -384.904434 | -384.90349 | -384.950433 | 34.248 | CC#CCC(O)CO | CC#CCC(O)CO | true | CCCCC(C)CC | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
77,236 | 3.09118 | 1.11933 | 0.94486 | 1.2566 | 69.54 | -0.2552 | -0.032 | 0.2232 | 1,230.8084 | 0.133229 | -458.963734 | -458.954535 | -458.953591 | -458.998787 | 32.209 | OC1C(CC1C=O)C=O | O=CC1CC(C=O)C1O | false | CCC1CC(CC)C1C | C1CCC1 | 128.127 | 29.7318 | -0.6188 | 3 | 1 |
133,255 | 3.26568 | 1.49951 | 1.03715 | 6.3751 | 60.93 | -0.2631 | -0.0887 | 0.1744 | 1,030.9164 | 0.076177 | -510.079836 | -510.072179 | -510.071235 | -510.113381 | 26.523 | CN1N=NC(=O)N=C1F | Cn1nnc(=O)nc1F | false | CC1CCC(C)C(C)C1 | O=c1nc[nH]nn1 | 130.082 | 25.026 | -1.2906 | 5 | 0 |
41,009 | 3.13842 | 1.96842 | 1.47936 | 1.6966 | 71.29 | -0.2339 | 0.0589 | 0.2928 | 889.5331 | 0.137212 | -421.712665 | -421.706486 | -421.705541 | -421.742891 | 26.383 | C1CC23C1OC1C2OC31 | C1CC23C1OC1C2OC13 | false | C1CC23C1CC1C2CC13 | C1CC23C1OC1C2OC13 | 124.139 | 28.989 | 0.315 | 2 | 0 |
66,932 | 2.22951 | 1.95438 | 1.49105 | 2.6347 | 77.9 | -0.2351 | 0.0711 | 0.3062 | 998.4372 | 0.169847 | -403.097041 | -403.088376 | -403.087432 | -403.129451 | 34.147 | CC12C3CC(N13)C2(C)O | CC1(O)C2CC3N2C31C | false | CC1(C)C2CC3C2C31C | C1C2CC3C1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
73,542 | 2.4867 | 1.94252 | 1.58787 | 1.3786 | 82.02 | -0.2431 | 0.0851 | 0.3282 | 967.7737 | 0.184156 | -387.025729 | -387.018164 | -387.01722 | -387.057216 | 31.435 | CC12OCCC11CC2C1 | CC12OCCC13CC2C3 | false | CC12CCCC13CC2C3 | C1CC23CC(C2)C3O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
32,740 | 3.03742 | 1.05685 | 0.81015 | 1.4431 | 84.77 | -0.1763 | 0.0399 | 0.2162 | 1,458.7175 | 0.170623 | -403.179024 | -403.16939 | -403.168446 | -403.214472 | 34.777 | CCNC1=C(C)C=CO1 | CCNc1occc1C | false | CCCC1CCCC1C | c1ccoc1 | 125.171 | 37.6087 | 2.01982 | 2 | 1 |
48,850 | 2.93224 | 1.32697 | 1.10179 | 2.7304 | 75.91 | -0.2531 | -0.0338 | 0.2193 | 1,150.051 | 0.160064 | -423.04285 | -423.034826 | -423.033881 | -423.075478 | 30.911 | O=CC12CCCCC1O2 | O=CC12CCCCC1O2 | true | CCC12CCCCC1C2 | C1CCC2OC2C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
10,647 | 2.92054 | 1.68828 | 1.31418 | 4.4028 | 66.08 | -0.2379 | 0.0253 | 0.2632 | 955.476 | 0.130744 | -379.905639 | -379.897244 | -379.896299 | -379.938207 | 30.924 | NC1CC1(CO)C#N | N#CC1(CO)CC1N | false | CCC1(CC)CC1C | C1CC1 | 112.132 | 27.7242 | -0.78032 | 3 | 2 |
119,975 | 2.86999 | 0.78786 | 0.72405 | 1.306 | 93.97 | -0.2098 | 0.0754 | 0.2852 | 1,779.1412 | 0.238569 | -369.594659 | -369.583172 | -369.582228 | -369.632107 | 41.402 | CCCC1C(C)N1CC | CCCC1C(C)N1CC | true | CCCC1C(C)C1CC | C1CN1 | 127.231 | 40.538 | 1.8791 | 1 | 0 |
31,468 | 4.07632 | 1.0469 | 0.83737 | 2.9033 | 78.09 | -0.2012 | 0.0083 | 0.2095 | 1,311.1745 | 0.112539 | -416.811019 | -416.802551 | -416.801607 | -416.844241 | 31.004 | COC1=NC(=CN1)C#C | C#Cc1c[nH]c(OC)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 122.127 | 33.0747 | 0.3996 | 2 | 1 |
65,139 | 3.39322 | 1.22827 | 1.14604 | 1.2975 | 82.89 | -0.2262 | 0.0648 | 0.291 | 1,180.8123 | 0.182233 | -387.032264 | -387.023523 | -387.022579 | -387.066144 | 34.013 | OC1(CC1)C1C2CCC12 | OC1(C2C3CCC32)CC1 | false | CC1(C2C3CCC32)CC1 | C1CC1C1C2CCC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
73,244 | 2.27118 | 1.91487 | 1.40904 | 3.0788 | 68.1 | -0.2367 | 0.0193 | 0.2561 | 963.884 | 0.138417 | -455.161279 | -455.153617 | -455.152673 | -455.193309 | 29.854 | OC12CNC1CNC2=O | O=C1NCC2NCC12O | false | CC1CCC2CCC12C | O=C1NCC2NCC12 | 128.131 | 29.7502 | -2.1809 | 3 | 3 |
121,010 | 3.20747 | 0.99803 | 0.80875 | 3.3152 | 85.4 | -0.2332 | -0.0435 | 0.1896 | 1,471.9116 | 0.182617 | -387.137928 | -387.128661 | -387.127716 | -387.17291 | 34.089 | CCCC1CC=CC1=O | CCCC1CC=CC1=O | true | CCCC1CCCC1C | O=C1C=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
61,814 | 2.74207 | 1.04913 | 0.91802 | 4.203 | 73.03 | -0.2707 | 0.0037 | 0.2743 | 1,341.5793 | 0.155608 | -460.168969 | -460.15899 | -460.158046 | -460.205084 | 35.173 | CC(OC=O)C1(C)CO1 | CC(OC=O)C1(C)CO1 | true | CCCC(C)C1(C)CC1 | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
62,446 | 3.52882 | 1.1782 | 1.1549 | 2.0306 | 85.6 | -0.2233 | 0.0477 | 0.271 | 1,174.7022 | 0.170704 | -365.962721 | -365.95385 | -365.952905 | -365.995937 | 34.112 | CC1(C#C)C2CCCN12 | C#CC1(C)C2CCCN21 | false | CCC1(C)C2CCCC21 | C1CC2CN2C1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
114,334 | 3.00836 | 1.13468 | 1.07272 | 2.4987 | 77.99 | -0.2417 | 0.0768 | 0.3185 | 1,244.7896 | 0.183128 | -424.213197 | -424.204331 | -424.203387 | -424.246943 | 33.836 | CC1C2CC(CO)OC12 | CC1C2CC(CO)OC12 | true | CCC1CC2C(C)C2C1 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
54,375 | 3.21349 | 1.35263 | 1.2668 | 3.4575 | 76.92 | -0.2396 | 0.0267 | 0.2663 | 1,065.5751 | 0.14906 | -401.936892 | -401.928966 | -401.928022 | -401.969628 | 30.572 | NC(=O)C12C3CC1CC23 | NC(=O)C12C3CC1C2C3 | false | CC(C)C12C3CC1C2C3 | C1C2CC3C1C23 | 123.155 | 31.3314 | 0.1277 | 1 | 1 |
132,433 | 3.27756 | 1.39858 | 0.98622 | 2.5107 | 63.75 | -0.2617 | -0.0664 | 0.1953 | 1,088.1183 | 0.088537 | -497.920106 | -497.912627 | -497.911683 | -497.95238 | 27.108 | CC1=CN=C(F)OC1=O | Cc1cnc(F)oc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccnco1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
118,324 | 2.50216 | 1.05721 | 0.79392 | 1.2764 | 82.89 | -0.2496 | -0.0152 | 0.2344 | 1,498.6461 | 0.181596 | -420.449314 | -420.43899 | -420.438046 | -420.485367 | 36.84 | CCCN(C=O)C(C)=N | CCCN(C=O)C(C)=N | true | CCCC(CC)C(C)C | 128.175 | 36.4617 | 0.85197 | 2 | 1 | |
4,997 | 3.34599 | 2.35422 | 1.39369 | 0.7341 | 68.1 | -0.2336 | -0.0518 | 0.1818 | 839.0748 | 0.108742 | -378.762867 | -378.756066 | -378.755122 | -378.793801 | 25.36 | CC1=CN=COC1=N | Cc1cncoc1=N | false | CC1CCCCC1C | N=c1ccnco1 | 110.116 | 27.0947 | 0.46249 | 3 | 1 |
42,580 | 3.06717 | 2.13804 | 1.64542 | 3.611 | 67.03 | -0.231 | -0.0264 | 0.2046 | 814.2282 | 0.115741 | -416.743824 | -416.738046 | -416.737102 | -416.773818 | 24.228 | O=C1C2C3C4NC1C4N23 | O=C1C2NC3C2N2C1C32 | false | CC1C2CC3C2C2C1C32 | O=C1C2NC3C2N2C1C32 | 122.127 | 28.9217 | -1.6555 | 3 | 1 |
47,673 | 2.25464 | 1.68217 | 1.05305 | 5.3647 | 71.03 | -0.2508 | 0.0027 | 0.2535 | 1,110.9723 | 0.137962 | -455.183405 | -455.175298 | -455.174353 | -455.216703 | 30.231 | N=C1CC(=O)NCCO1 | N=C1CC(=O)NCCO1 | true | CC1CCCCC(C)C1 | N=C1CC(=O)NCCO1 | 128.131 | 31.3054 | -0.49983 | 3 | 2 |
121,196 | 2.18102 | 1.36935 | 0.96293 | 4.0595 | 75.61 | -0.245 | 0.0226 | 0.2675 | 1,255.2949 | 0.159321 | -419.178732 | -419.169316 | -419.168371 | -419.21388 | 33.182 | COCC1NCC1C#N | COCC1NCC1C#N | true | CCCC1CCC1CC | C1CNC1 | 126.159 | 32.7697 | -0.25562 | 3 | 1 |
22,925 | 2.97522 | 1.31994 | 1.07298 | 2.0567 | 69.17 | -0.2452 | -0.0122 | 0.233 | 1,114.3445 | 0.122669 | -474.935461 | -474.927186 | -474.926242 | -474.968424 | 31.138 | ON=C1CC2OCC12O | ON=C1CC2OCC12O | true | CCC1CC2CCC12C | N=C1CC2OCC12 | 129.115 | 28.5283 | -0.6498 | 4 | 2 |
130,796 | 3.20575 | 1.52352 | 1.03272 | 3.3036 | 63.97 | -0.3088 | -0.1515 | 0.1572 | 1,003.7852 | 0.05319 | -467.581881 | -467.574804 | -467.57386 | -467.613898 | 24.894 | O=C1ON=NC=C1C#N | N#Cc1cnnoc1=O | false | CCC1CCCCC1C | O=c1ccnno1 | 123.071 | 25.283 | -0.69852 | 5 | 0 |
132,080 | 2.35105 | 1.8296 | 1.0289 | 5.091 | 61.51 | -0.226 | -0.0419 | 0.1841 | 1,011.8743 | 0.077461 | -521.930546 | -521.923604 | -521.92266 | -521.962074 | 26.203 | FC1=C(F)C(=O)NC=C1 | O=c1[nH]ccc(F)c1F | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 131.081 | 26.9787 | 0.6531 | 1 | 1 |
121,868 | 3.09111 | 0.85495 | 0.74021 | 5.4693 | 71.76 | -0.2421 | 0.0212 | 0.2634 | 1,546.0005 | 0.170031 | -477.44658 | -477.436365 | -477.435421 | -477.482639 | 36.35 | CC([NH2+]CCO)C([O-])=O | CC([NH2+]CCO)C(=O)[O-] | false | CCCCC(C)C(C)C | 133.147 | 28.3472 | -3.3195 | 3 | 2 | |
105,632 | 2.02711 | 1.45404 | 1.15547 | 3.7872 | 79.66 | -0.2488 | 0.0242 | 0.273 | 1,193.1774 | 0.17147 | -399.316791 | -399.30708 | -399.306136 | -399.351323 | 35.811 | CCC1(NCC1N)C#N | CCC1(C#N)NCC1N | false | CCC1(CC)CCC1C | C1CNC1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
128,665 | 4.86646 | 1.01337 | 0.84319 | 4.304 | 69.46 | -0.2566 | -0.0607 | 0.1959 | 1,278.7289 | 0.101402 | -470.01248 | -470.004608 | -470.003663 | -470.045433 | 27.53 | COC1=NN(C=O)N=C1 | COc1cnn(C=O)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]n1 | 127.103 | 28.7225 | -0.675 | 5 | 0 |
63,684 | 4.77417 | 0.63653 | 0.60794 | 3.2512 | 81.37 | -0.2496 | -0.0209 | 0.2287 | 1,861.2188 | 0.178525 | -424.229812 | -424.219224 | -424.218279 | -424.266621 | 37.244 | CC1(C)OC1CCC=O | CC1(C)OC1CCC=O | true | CCCCC1CC1(C)C | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
66,272 | 2.16589 | 1.65497 | 1.46142 | 3.6493 | 61.66 | -0.2979 | -0.033 | 0.2649 | 969.3572 | 0.100137 | -473.865728 | -473.857553 | -473.856609 | -473.898716 | 28.981 | CC1(OCOC1=O)C#N | CC1(C#N)OCOC1=O | false | CCC1(C)CCCC1C | O=C1COCO1 | 127.099 | 26.062 | -0.20042 | 4 | 0 |
84,222 | 3.17398 | 1.5317 | 1.30385 | 2.5202 | 81.21 | -0.2333 | -0.0388 | 0.1945 | 1,052.1034 | 0.158947 | -381.982628 | -381.974667 | -381.973722 | -382.014652 | 31.422 | CC1N=C2CC3(C)C1N23 | CC1N=C2CC3(C)C1N23 | true | CC1CC2CC3(C)C1C23 | C1N=C2CC3C1N23 | 122.171 | 35.546 | 0.6336 | 2 | 0 |
27,092 | 2.8437 | 1.21235 | 0.90479 | 1.1769 | 81.96 | -0.2032 | -0.0266 | 0.1766 | 1,279.9222 | 0.147207 | -402.002428 | -401.993238 | -401.992293 | -402.037992 | 32.559 | CC1=C(CC=O)NC=C1 | Cc1cc[nH]c1CC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 123.155 | 35.2977 | 1.06452 | 1 | 1 |
32,910 | 4.60736 | 0.78567 | 0.70352 | 2.333 | 78.96 | -0.1956 | 0.0506 | 0.2462 | 1,622.3481 | 0.160305 | -419.262058 | -419.252928 | -419.251984 | -419.296609 | 33.619 | CCCC1=CN=C(O)N1 | CCCc1cnc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
77,348 | 2.52044 | 1.33966 | 1.2164 | 1.1725 | 66.54 | -0.2487 | -0.044 | 0.2046 | 1,075.8512 | 0.110417 | -457.729548 | -457.721018 | -457.720073 | -457.763355 | 31.119 | OC1C(OCC1=O)C#C | C#CC1OCC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CCOC1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
76,416 | 2.61278 | 1.16602 | 1.13956 | 2.3858 | 82.75 | -0.2174 | 0.0786 | 0.296 | 1,259.9962 | 0.19154 | -404.297144 | -404.286857 | -404.285913 | -404.332215 | 37.581 | CC1N(C)C1(C)C1CO1 | CC1N(C)C1(C)C1CO1 | true | CC1C(C)C1(C)C1CC1 | C1NC1C1CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
49,737 | 2.88882 | 1.28022 | 1.21622 | 4.0881 | 70.14 | -0.2415 | -0.0192 | 0.2223 | 1,089.8223 | 0.13614 | -458.935753 | -458.927942 | -458.926998 | -458.968576 | 29.125 | O=CC1C2OCCOC12 | O=CC1C2OCCOC12 | true | CCC1C2CCCCC12 | C1COC2CC2O1 | 128.127 | 29.034 | -0.4009 | 3 | 0 |
46,581 | 2.79267 | 1.8654 | 1.47486 | 4.0011 | 69.34 | -0.2487 | 0.0088 | 0.2574 | 912.5779 | 0.125922 | -437.832061 | -437.825197 | -437.824253 | -437.863238 | 27.203 | N=C1OCC23CC12OC3 | N=C1OCC23COC12C3 | false | CC1CCC23CCC12C3 | N=C1OCC23COC12C3 | 125.127 | 29.4117 | 0.15297 | 3 | 1 |
64,691 | 4.77493 | 0.87012 | 0.83095 | 2.955 | 74.8 | -0.2733 | -0.0015 | 0.2718 | 1,347.9394 | 0.124233 | -396.939799 | -396.9308 | -396.929856 | -396.973848 | 32.627 | NC1(CC#N)CC1C#N | N#CCC1(N)CC1C#N | false | CCCC1(C)CC1CC | C1CC1 | 121.143 | 30.8684 | 0.14106 | 3 | 1 |
111,553 | 2.63684 | 1.56018 | 1.18325 | 1.4595 | 78.82 | -0.241 | 0.0733 | 0.3142 | 1,122.2979 | 0.17073 | -403.087965 | -403.079379 | -403.078435 | -403.121236 | 32.344 | COC1C2CC3N2C13C | COC1C2CC3N2C13C | true | CCC1C2CC3C2C13C | C1C2CC3C1N23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
61,077 | 3.44917 | 1.06455 | 0.88053 | 2.8099 | 72.22 | -0.253 | -0.0337 | 0.2193 | 1,315.7952 | 0.158853 | -460.177239 | -460.168373 | -460.167429 | -460.211743 | 32.288 | OC(C=O)C1CCCO1 | O=CC(O)C1CCCO1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
111,108 | 3.10265 | 1.20923 | 1.11094 | 0.8319 | 78.82 | -0.2264 | 0.0858 | 0.3122 | 1,219.4834 | 0.182622 | -424.193094 | -424.1845 | -424.183556 | -424.226168 | 33.165 | COC1C2CC1C(C)O2 | COC1C2CC1C(C)O2 | true | CCC1C2CC(C)C1C2 | C1OC2CC1C2 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
132,614 | 3.15131 | 1.29031 | 0.9183 | 2.5983 | 77.09 | -0.1896 | 0.0099 | 0.1995 | 1,182.5939 | 0.126155 | -442.099165 | -442.091361 | -442.090417 | -442.131058 | 31.14 | NC1=CC=C(F)C=C1N | Nc1ccc(F)cc1N | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 126.134 | 35.2248 | 0.9901 | 2 | 2 |
29,944 | 3.32523 | 1.35112 | 0.96649 | 2.843 | 76.02 | -0.2103 | -0.0218 | 0.1885 | 1,158.589 | 0.125672 | -437.962854 | -437.954876 | -437.953932 | -437.995433 | 30.218 | CN1C=CC(O)=CC1=O | Cn1ccc(O)cc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 125.127 | 33.3478 | 0.0909 | 3 | 1 |
68,908 | 2.72105 | 1.5215 | 1.18307 | 3.0728 | 73.38 | -0.244 | 0.0246 | 0.2687 | 1,080.5923 | 0.146657 | -439.09378 | -439.085281 | -439.084336 | -439.126518 | 32.995 | CC12CC1(O)CC(=N)O2 | CC12CC1(O)CC(=N)O2 | true | CC1CC2(C)CC2(C)C1 | N=C1CC2CC2O1 | 127.143 | 31.4005 | 0.27747 | 3 | 2 |
99,710 | 2.1969 | 1.00408 | 0.71943 | 1.0238 | 88.66 | -0.2403 | 0.0483 | 0.2886 | 1,633.7006 | 0.179545 | -387.037127 | -387.026312 | -387.025368 | -387.074736 | 37.495 | COC(C#CC)C1CC1 | CC#CC(OC)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
20,748 | 7.51468 | 1.28927 | 1.10805 | 4.5043 | 65.18 | -0.2855 | -0.0694 | 0.2161 | 994.0972 | 0.084169 | -377.534186 | -377.527286 | -377.526342 | -377.565532 | 24.343 | CC1=NOC(=C1)C#N | Cc1cc(C#N)on1 | false | CCC1CCC(C)C1 | c1cnoc1 | 108.1 | 25.955 | 0.8547 | 3 | 0 |
110,840 | 2.69865 | 1.24437 | 1.0897 | 2.1511 | 80.41 | -0.2158 | 0.0099 | 0.2258 | 1,214.2468 | 0.17108 | -403.123917 | -403.11508 | -403.114135 | -403.157438 | 33.534 | CC1=CC2C(CO)N2C1 | CC1=CC2C(CO)N2C1 | true | CCC1C2CC(C)CC12 | C1=CC2CN2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
6,788 | 6.98445 | 0.69005 | 0.65422 | 2.5595 | 66.11 | -0.2434 | 0.0596 | 0.303 | 1,663.4015 | 0.153426 | -418.292213 | -418.282464 | -418.28152 | -418.328205 | 33.692 | NC(=O)NCCCO | NC(=O)NCCCO | true | CCCCCC(C)C | 118.136 | 29.2889 | -0.9629 | 2 | 3 | |
125,540 | 4.76414 | 1.13319 | 0.96171 | 1.9542 | 72.66 | -0.2513 | 0.0059 | 0.2572 | 1,204.1596 | 0.125507 | -434.052613 | -434.044598 | -434.043654 | -434.085602 | 29.079 | CC1=NN2CC(O)C2=N1 | Cc1nc2n(n1)CC2O | false | CC1CC2CC(C)C2C1 | c1nc2n(n1)CC2 | 125.131 | 29.7188 | -0.36648 | 4 | 1 |
110,672 | 3.02959 | 1.60884 | 1.40874 | 1.3819 | 74.19 | -0.2246 | 0.085 | 0.3096 | 997.8777 | 0.160715 | -422.985507 | -422.977973 | -422.977029 | -423.017565 | 29.395 | COC1C2C3COC1C23 | COC1C2OCC3C1C32 | false | CCC1C2CCC3C1C23 | C1OC2CC3C1C23 | 126.155 | 31.007 | 0.276 | 2 | 0 |
12,767 | 2.98021 | 1.97897 | 1.58448 | 1.594 | 64.62 | -0.2423 | -0.025 | 0.2173 | 854.8916 | 0.12914 | -383.712436 | -383.70485 | -383.703906 | -383.744427 | 28.331 | OC12CC1CC2C=O | O=CC1CC2CC12O | false | CCC1CC2CC12C | C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
124,937 | 2.32673 | 1.86205 | 1.04771 | 1.9227 | 75.16 | -0.2525 | -0.0726 | 0.1798 | 1,093.2532 | 0.123923 | -434.091867 | -434.083231 | -434.082287 | -434.126259 | 30.591 | CC1=C(C)C(=O)NN=N1 | Cc1nn[nH]c(=O)c1C | false | CC1CCCC(C)C1C | O=c1ccnn[nH]1 | 125.131 | 32.1267 | -0.21826 | 3 | 1 |
38,208 | 3.31524 | 1.73972 | 1.41372 | 2.138 | 76.29 | -0.2426 | 0.0182 | 0.2608 | 940.481 | 0.151499 | -401.898813 | -401.892416 | -401.891471 | -401.929401 | 26.844 | C1C2CC11N=COCC21 | C1=NC23CC(C2)C3CO1 | false | C1CCC23CC(C2)C3C1 | C1=NC23CC(C2)C3CO1 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
20,253 | 3.53443 | 3.02122 | 2.39956 | 1.811 | 69.45 | -0.2185 | 0.0819 | 0.3004 | 666.1296 | 0.146228 | -326.670795 | -326.665586 | -326.664642 | -326.699648 | 22.865 | C1C2CC3C4C2C1N34 | C1C2CC3C4C2C1N34 | true | C1C2CC3C4C1C2C34 | C1C2CC3C4C2C1N34 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
102,955 | 2.78666 | 0.89434 | 0.69518 | 4.2278 | 77.76 | -0.2579 | 0.0063 | 0.2643 | 1,566.7395 | 0.145173 | -439.038206 | -439.028033 | -439.027089 | -439.074546 | 35.55 | OCC(COC=N)C#C | C#CC(CO)COC=N | false | CCCCC(CC)CC | 127.143 | 34.1445 | -0.14823 | 3 | 2 | |
76,363 | 2.04862 | 1.42914 | 1.19064 | 4.3447 | 78.34 | -0.236 | 0.0059 | 0.2419 | 1,122.1686 | 0.12295 | -396.87678 | -396.867006 | -396.866062 | -396.911129 | 35.456 | NC1C(N)C1(C#C)C#N | C#CC1(C#N)C(N)C1N | false | CCC1(CC)C(C)C1C | C1CC1 | 121.143 | 32.8298 | -1.20222 | 3 | 2 |
38,069 | 3.60011 | 1.45452 | 1.28773 | 0.7619 | 72.67 | -0.2411 | -0.0149 | 0.2262 | 1,008.4693 | 0.136659 | -421.787707 | -421.780534 | -421.77959 | -421.819598 | 27.986 | C1CC2(O1)C=CC1OC21 | C1=CC2(CCO2)C2OC12 | false | C1CC2(C1)CCC1CC12 | C1=CC2(CCO2)C2OC12 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
20,839 | 5.84183 | 1.30392 | 1.16514 | 2.4253 | 67.52 | -0.2745 | -0.0172 | 0.2573 | 1,061.2862 | 0.131434 | -376.103989 | -376.095967 | -376.095022 | -376.137794 | 27.439 | CCC1=NN(C)N=N1 | CCc1nnn(C)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 112.136 | 28.176 | -0.2275 | 4 | 0 |
10,929 | 5.87841 | 1.36042 | 1.25995 | 2.1884 | 71.39 | -0.2452 | 0.0464 | 0.2916 | 987.3282 | 0.128398 | -346.536901 | -346.529134 | -346.52819 | -346.568704 | 29.431 | CC12CC(C#C)C1O2 | C#CC1CC2(C)OC12 | false | CCC1CC2(C)CC12 | C1CC2OC12 | 108.14 | 30.218 | 0.797 | 1 | 0 |
126,159 | 3.67997 | 1.0346 | 0.88686 | 3.5131 | 80.16 | -0.2577 | 0.0132 | 0.2709 | 1,363.095 | 0.172678 | -399.364856 | -399.355916 | -399.354971 | -399.399314 | 32.641 | CCC(C)N1C=NC=N1 | CCC(C)n1cncn1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 125.175 | 35.024 | 1.2491 | 3 | 0 |
6,415 | 3.8395 | 0.89368 | 0.8812 | 1.3703 | 82.05 | -0.2612 | 0.0719 | 0.3331 | 1,494.3755 | 0.221025 | -351.41995 | -351.409159 | -351.408214 | -351.456019 | 39.171 | CCC(C)CC(C)O | CCC(C)CC(C)O | true | CCC(C)CC(C)C | 116.204 | 35.7528 | 1.8034 | 1 | 1 | |
117,270 | 4.52842 | 0.72837 | 0.67714 | 2.3141 | 72.11 | -0.2516 | -0.0226 | 0.229 | 1,654.7953 | 0.157422 | -460.146083 | -460.136259 | -460.135315 | -460.182739 | 33.577 | OCCC(=O)C1COC1 | O=C(CCO)C1COC1 | false | CCCC(C)C1CCC1 | C1COC1 | 130.143 | 31.0188 | -0.4157 | 3 | 1 |
40,014 | 3.52889 | 1.35452 | 1.12929 | 2.1485 | 81.49 | -0.2312 | 0.0034 | 0.2346 | 1,112.9486 | 0.16082 | -385.868884 | -385.861402 | -385.860458 | -385.90111 | 30.128 | C1CC11CC2OC2C=C1 | C1=CC2(CC2)CC2OC12 | false | C1CC2(CC2)CC2CC12 | C1=CC2(CC2)CC2OC12 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
77,433 | 2.42939 | 1.54698 | 1.20309 | 1.7807 | 70.82 | -0.2395 | -0.0134 | 0.226 | 1,067.5396 | 0.13289 | -458.948837 | -458.939486 | -458.938541 | -458.982816 | 34.148 | CC12CC(=O)C1(O)C2O | CC12CC(=O)C1(O)C2O | true | CC1CC2(C)C(C)C12C | O=C1CC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
131,131 | 3.82677 | 1.07098 | 0.97136 | 3.4807 | 67.77 | -0.2483 | -0.0352 | 0.2131 | 1,195.7049 | 0.113404 | -453.968827 | -453.960881 | -453.959937 | -454.002421 | 28.852 | OC(C=O)C1=NNC=C1 | O=CC(O)c1cc[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.115 | 29.6115 | -0.358 | 3 | 2 |
63,361 | 2.91113 | 1.12705 | 1.03241 | 2.7368 | 83.23 | -0.2346 | -0.0238 | 0.2107 | 1,263.0092 | 0.155774 | -385.873088 | -385.863279 | -385.862334 | -385.907776 | 36.268 | CC1(C)CC(C#C)C1=O | C#CC1CC(C)(C)C1=O | false | CCC1CC(C)(C)C1C | O=C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
114,578 | 2.60033 | 1.28234 | 1.01601 | 4.8089 | 78.42 | -0.2645 | 0.0182 | 0.2827 | 1,218.4074 | 0.147468 | -401.927093 | -401.91847 | -401.917526 | -401.960637 | 31.788 | COC1CC2CC12C#N | COC1CC2CC21C#N | false | CCC1CC2CC12CC | C1CC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
54,679 | 3.19451 | 1.11395 | 0.85955 | 3.0447 | 86.68 | -0.2366 | -0.0394 | 0.1971 | 1,377.8533 | 0.183207 | -387.141106 | -387.132162 | -387.131218 | -387.175101 | 33.879 | CC(=O)C1=CCCCC1 | CC(=O)C1=CCCCC1 | true | CC(C)C1CCCCC1 | C1=CCCCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
49,705 | 3.18375 | 1.36006 | 1.24874 | 2.8189 | 70.11 | -0.2573 | -0.0293 | 0.228 | 1,029.4415 | 0.125196 | -437.892754 | -437.885338 | -437.884393 | -437.925005 | 27.903 | O=CN1C2CCC1C2=O | O=CN1C2CCC1C2=O | true | CCC1C2CCC1C2C | O=C1C2CCC1N2 | 125.127 | 29.72 | -0.4415 | 2 | 0 |
30,985 | 2.81912 | 1.32868 | 0.95206 | 3.8592 | 60.88 | -0.2033 | 0.0387 | 0.2419 | 1,167.37 | 0.099142 | -510.988053 | -510.97913 | -510.978186 | -511.023044 | 30.829 | COC1=C(O)OC(=O)N1 | COc1[nH]c(=O)oc1O | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 131.087 | 27.5455 | -0.3179 | 4 | 2 |
77,902 | 2.0433 | 1.49695 | 1.34706 | 1.5403 | 85.78 | -0.2356 | 0.0717 | 0.3072 | 1,170.1966 | 0.204408 | -388.268014 | -388.25805 | -388.257105 | -388.301744 | 38.476 | CC1C2C(O)C2(C)C1C | CC1C(C)C2(C)C(O)C12 | false | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
78,261 | 2.41929 | 1.38858 | 1.10604 | 0.1757 | 90.27 | -0.1977 | 0.0815 | 0.2792 | 1,256.4799 | 0.204479 | -351.087471 | -351.077974 | -351.07703 | -351.121037 | 37.041 | CC1C2C1C1(C)C(C)C21 | CC1C2C1C1(C)C(C)C21 | true | CC1C2C1C1(C)C(C)C21 | C1C2C1C1CC21 | 122.211 | 36.905 | 2.1543 | 0 | 0 |
97,867 | 5.61602 | 0.47049 | 0.43763 | 1.2415 | 99.67 | -0.2415 | -0.0135 | 0.228 | 2,432.3612 | 0.132653 | -347.476672 | -347.46623 | -347.465286 | -347.514111 | 36.132 | CCC#CCC#CC#C | C#CC#CCC#CCC | false | CCCCCCCCC | 116.163 | 39.293 | 1.4265 | 0 | 0 | |
106,900 | 3.0055 | 1.23076 | 1.03473 | 4.1262 | 73 | -0.2358 | 0.0115 | 0.2473 | 1,188.4649 | 0.146573 | -439.069891 | -439.060778 | -439.059834 | -439.103936 | 33.058 | CN1C(=O)C2CC12CO | CN1C(=O)C2CC21CO | false | CCC12CC1C(C)C2C | O=C1NC2CC12 | 127.143 | 30.6938 | -0.7906 | 2 | 1 |
99,182 | 5.50333 | 0.7142 | 0.69968 | 2.303 | 70.48 | -0.2536 | 0.0532 | 0.3068 | 1,636.042 | 0.146954 | -476.235417 | -476.225862 | -476.224918 | -476.271561 | 32.45 | COC(=O)NC1COC1 | COC(=O)NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 131.131 | 30.1477 | -0.2588 | 3 | 1 |
37,430 | 3.00738 | 1.8333 | 1.50415 | 1.3376 | 70.45 | -0.2457 | 0.0244 | 0.2701 | 903.9117 | 0.139379 | -417.963605 | -417.95693 | -417.955986 | -417.994767 | 26.541 | C1C2C3OC=NCC3N12 | C1=NCC2C(O1)C1CN21 | false | C1CCC2C(C1)C1CC21 | C1=NCC2C(O1)C1CN21 | 124.143 | 32.514 | -0.5201 | 3 | 0 |
14,075 | 3.83245 | 1.63413 | 1.37008 | 3.2883 | 62.36 | -0.2707 | -0.0045 | 0.2662 | 918.7048 | 0.119046 | -399.799014 | -399.791647 | -399.790703 | -399.830758 | 26.8 | CC1NC11COC1=O | CC1NC12COC2=O | false | CC1CCC12CC2C | O=C1OCC12CN2 | 113.116 | 26.2877 | -0.7263 | 3 | 1 |
29,435 | 4.73277 | 0.95098 | 0.79187 | 0.6766 | 68.3 | -0.1991 | 0.0013 | 0.2003 | 1,338.5551 | 0.101668 | -470.037141 | -470.028958 | -470.028014 | -470.070844 | 29.421 | OC1=CNC(OC=N)=N1 | N=COc1nc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.103 | 29.6642 | 0.10117 | 4 | 3 |
10,091 | 3.09846 | 1.34385 | 0.98965 | 2.4199 | 68.36 | -0.2701 | -0.0093 | 0.2608 | 1,181.1898 | 0.138906 | -401.028008 | -401.018507 | -401.017563 | -401.063125 | 31.884 | CCC(OC=O)=NC | CCC(=NC)OC=O | false | CCCC(CC)CC | 115.132 | 30.799 | 0.5977 | 3 | 0 | |
58,894 | 2.92878 | 1.18877 | 1.16402 | 1.2512 | 81.06 | -0.2434 | 0.08 | 0.3234 | 1,220.5803 | 0.195012 | -404.337268 | -404.328226 | -404.327281 | -404.370957 | 34.67 | CC(C)C12COCC1N2 | CC(C)C12COCC1N2 | true | CC(C)C12CCCC1C2 | C1OCC2NC12 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
51,780 | 2.68215 | 1.17908 | 0.91197 | 2.8809 | 70.77 | -0.2447 | -0.0418 | 0.2029 | 1,259.5762 | 0.135929 | -455.145761 | -455.136943 | -455.135999 | -455.180585 | 31.021 | O=CNC1CNC1C=O | O=CNC1CNC1C=O | true | CCCC1CCC1CC | C1CNC1 | 128.131 | 30.8424 | -1.7283 | 3 | 2 |
74,048 | 2.9751 | 1.38893 | 0.95909 | 6.3373 | 77.17 | -0.2514 | -0.0738 | 0.1776 | 1,182.0863 | 0.123833 | -437.919161 | -437.910676 | -437.909732 | -437.953343 | 30.317 | CC1=CC(=O)C(=N)OC1 | CC1=CC(=O)C(=N)OC1 | true | CC1CCC(C)C(C)C1 | N=C1OCC=CC1=O | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
2,762 | 4.58441 | 2.3172 | 1.74353 | 4.6699 | 54.37 | -0.2601 | 0.0091 | 0.2692 | 701.7786 | 0.102626 | -340.612805 | -340.606107 | -340.605162 | -340.643702 | 23.888 | OC1CNC1C#N | N#CC1NCC1O | false | CCC1CCC1C | C1CNC1 | 98.105 | 23.4105 | -1.15732 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.