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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
17,530 | 4.9665 | 1.42872 | 1.30199 | 1.4729 | 76.45 | -0.2227 | 0.0804 | 0.3031 | 1,017.6413 | 0.165663 | -327.868184 | -327.86064 | -327.859695 | -327.89962 | 29.604 | CC1C2N1CC21CC1 | CC1C2N1CC21CC1 | true | CC1C2CC3(CC3)C12 | C1C2N1CC21CC1 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
37,029 | 2.74118 | 1.79088 | 1.52594 | 1.5505 | 79.37 | -0.2252 | 0.0111 | 0.2363 | 956.2705 | 0.161475 | -385.856302 | -385.849165 | -385.84822 | -385.887543 | 29.367 | C1C23CCC=CC12CO3 | C1=CC23COC2(CC1)C3 | false | C1CCC23CCC2(C1)C3 | C1=CC23COC2(CC1)C3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
99,591 | 2.47187 | 1.22122 | 0.92313 | 4.1067 | 66.86 | -0.2892 | -0.0532 | 0.2359 | 1,248.7515 | 0.120639 | -475.018274 | -475.008404 | -475.007459 | -475.053691 | 33.583 | COC(C#N)C(O)C=O | COC(C#N)C(O)C=O | true | CCC(C)C(CC)CC | 129.115 | 28.4808 | -0.91522 | 4 | 1 | |
54,114 | 2.24688 | 1.62341 | 1.37272 | 2.5961 | 74.9 | -0.2331 | -0.0135 | 0.2196 | 1,058.315 | 0.1568 | -422.999325 | -422.990175 | -422.98923 | -423.033427 | 33.671 | CC(=O)C1(C)C2COC12 | CC(=O)C1(C)C2COC21 | false | CC(C)C1(C)C2CCC21 | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
50,502 | 4.20563 | 1.09813 | 1.03042 | 3.8469 | 62.3 | -0.2722 | -0.0476 | 0.2247 | 1,128.7068 | 0.099866 | -473.823122 | -473.81503 | -473.814086 | -473.857148 | 27.849 | O=CC1COC(O1)C#N | N#CC1OCC(C=O)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 127.099 | 26.29 | -0.54962 | 4 | 0 |
131,586 | 4.57482 | 0.97144 | 0.80532 | 2.4443 | 69.18 | -0.2441 | -0.034 | 0.2101 | 1,324.3845 | 0.113594 | -453.969765 | -453.961531 | -453.960587 | -454.003389 | 29.214 | OCC(=O)C1=CNN=C1 | O=C(CO)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.115 | 30.004 | -0.4153 | 3 | 2 |
80,595 | 3.48834 | 1.11542 | 1.01072 | 16.3637 | 77.46 | -0.1604 | -0.0317 | 0.1287 | 1,202.7559 | 0.147882 | -438.997483 | -438.989119 | -438.988174 | -439.031035 | 31.433 | [NH3+]C1C2CC(C12)C([O-])=O | [NH3+]C1C2CC(C(=O)[O-])C12 | false | CC(C)C1CC2C(C)C12 | C1CC2CC12 | 127.143 | 26.7701 | -2.3873 | 2 | 1 |
123,424 | 4.94803 | 0.9839 | 0.90132 | 3.1496 | 73.73 | -0.2863 | -0.0209 | 0.2654 | 1,293.3908 | 0.138277 | -414.161067 | -414.153339 | -414.152395 | -414.1949 | 27.897 | C(C1CC1)N1N=CN=N1 | c1nnn(CC2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1nnn(CC2CC2)n1 | 124.147 | 30.541 | 0.0831 | 4 | 0 |
8,464 | 2.90921 | 2.10614 | 1.56964 | 2.9374 | 70.53 | -0.2528 | 0.0258 | 0.2786 | 883.4288 | 0.140944 | -363.850707 | -363.842697 | -363.841753 | -363.882658 | 30.076 | CC12CC1(C)C(=N)O2 | CC12CC1(C)C(=N)O2 | true | CC1CC2(C)CC12C | N=C1OC2CC12 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
97,537 | 2.74849 | 0.78651 | 0.72076 | 4.8168 | 75.11 | -0.2729 | -0.008 | 0.265 | 1,611.3508 | 0.120455 | -437.847812 | -437.837244 | -437.836299 | -437.885044 | 36.112 | CC(O)(C#N)C#CCO | CC(O)(C#N)C#CCO | true | CCCCC(C)(C)CC | 125.127 | 31.0986 | -0.74332 | 3 | 2 | |
106,665 | 2.75636 | 1.18647 | 1.00762 | 0.6872 | 75.2 | -0.2459 | 0.0664 | 0.3124 | 1,249.7499 | 0.169777 | -440.240425 | -440.230855 | -440.229911 | -440.274843 | 35.78 | CC12NC1(CO)CC2O | CC12NC1(CO)CC2O | true | CCC12CC(C)C1(C)C2 | C1CC2NC12 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
86,296 | 1.87026 | 1.51932 | 1.33914 | 1.7634 | 83.35 | -0.2108 | -0.0289 | 0.1819 | 1,172.3848 | 0.191161 | -404.338626 | -404.328304 | -404.32736 | -404.373586 | 37.82 | CC1CN(C)C1(C)C=O | CC1CN(C)C1(C)C=O | true | CCC1(C)C(C)CC1C | C1CNC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
111,932 | 3.89769 | 1.21523 | 1.12406 | 2.1966 | 82.5 | -0.206 | -0.0271 | 0.1789 | 1,135.8015 | 0.159597 | -385.777796 | -385.77013 | -385.769185 | -385.809932 | 30.576 | OCC1C=C2CC3C1C23 | OCC1C=C2CC3C2C13 | false | CCC1CC2CC3C1C23 | C1=C2CC3C(C1)C23 | 122.167 | 33.7458 | 0.8008 | 1 | 1 |
128,190 | 7.11426 | 0.87545 | 0.78533 | 4.1819 | 80.04 | -0.213 | -0.0183 | 0.1947 | 1,398.9677 | 0.111761 | -416.765432 | -416.756809 | -416.755865 | -416.79892 | 31.24 | CNC1=CC(=NO1)C#C | C#Cc1cc(NC)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 122.127 | 33.9847 | 0.6976 | 3 | 1 |
68,054 | 1.94181 | 1.81581 | 1.1266 | 4.1015 | 84.64 | -0.2943 | 0.0268 | 0.3212 | 1,155.1316 | 0.170484 | -365.999392 | -365.990533 | -365.989589 | -366.032434 | 34.17 | CC12CC(C)(C1)C2C#N | CC12CC(C)(C1)C2C#N | true | CCC1C2(C)CC1(C)C2 | C1C2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
85,090 | 1.92871 | 1.62881 | 1.19451 | 4.3372 | 70.25 | -0.2619 | -0.0479 | 0.214 | 1,088.092 | 0.121953 | -437.903013 | -437.893879 | -437.892935 | -437.936999 | 33.011 | CC1(C#N)C(O)CC1=O | CC1(C#N)C(=O)CC1O | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
97,727 | 5.10052 | 0.69031 | 0.65767 | 2.8274 | 84.86 | -0.232 | 0.0117 | 0.2437 | 1,721.3205 | 0.147152 | -401.863841 | -401.854806 | -401.853862 | -401.899193 | 32.62 | OCC#CC12CN1CC2 | OCC#CC12CCN1C2 | false | CCCCC12CCC1C2 | C1CN2CC12 | 123.155 | 33.7828 | -0.5598 | 2 | 1 |
118,574 | 2.66137 | 0.71282 | 0.59005 | 0.9951 | 93.91 | -0.242 | 0.0859 | 0.3279 | 2,043.2607 | 0.249403 | -390.697541 | -390.685268 | -390.684324 | -390.735966 | 43.152 | CCCC(CCC)OC | CCCC(CCC)OC | true | CCCC(CC)CCC | 130.231 | 40.613 | 2.6016 | 1 | 0 | |
29,393 | 4.88886 | 0.87409 | 0.79161 | 1.1565 | 82.97 | -0.2028 | -0.0271 | 0.1757 | 1,452.1944 | 0.147158 | -402.003189 | -401.993993 | -401.993049 | -402.038779 | 32.615 | CC1=CNC(CC=O)=C1 | Cc1c[nH]c(CC=O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 123.155 | 35.2977 | 1.06452 | 1 | 1 |
115,520 | 2.34115 | 1.1294 | 1.00129 | 1.434 | 85.02 | -0.253 | 0.0497 | 0.3027 | 1,321.6771 | 0.180245 | -387.042912 | -387.03283 | -387.031886 | -387.077665 | 37.841 | CC1(CCC1CO)C#C | C#CC1(C)CCC1CO | false | CCC1CCC1(C)CC | C1CCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
10,860 | 3.36074 | 1.58469 | 1.36353 | 1.1788 | 77.93 | -0.2412 | 0.0812 | 0.3224 | 1,040.1699 | 0.201467 | -350.229903 | -350.221544 | -350.2206 | -350.262108 | 32.665 | CC1CCC(C)OC1 | CC1CCC(C)OC1 | true | CC1CCC(C)CC1 | C1CCOCC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
72,101 | 2.68831 | 1.67591 | 1.52309 | 1.4004 | 80.17 | -0.2382 | 0.077 | 0.3152 | 994.6581 | 0.186308 | -387.109616 | -387.102255 | -387.101311 | -387.14092 | 30.93 | OC12CC3CC1C2CC3 | OC12CC3CCC1C2C3 | false | CC12CC3CCC1C2C3 | C1CC2C3CC1CC23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
18,390 | 3.03811 | 2.39219 | 1.57892 | 1.0764 | 73.89 | -0.2277 | 0.0203 | 0.248 | 847.1195 | 0.156363 | -347.789573 | -347.782784 | -347.781839 | -347.820449 | 26.975 | C1C2COCC=CC12 | C1=CC2CC2COC1 | false | C1CCC2CC2CC1 | C1=CC2CC2COC1 | 110.156 | 31.556 | 1.2089 | 1 | 0 |
61,411 | 3.10402 | 0.86466 | 0.75415 | 1.3462 | 79.69 | -0.244 | -0.013 | 0.231 | 1,583.577 | 0.177669 | -424.279335 | -424.268148 | -424.267204 | -424.317176 | 38.706 | CC(CC(C)=O)C(C)=O | CC(=O)CC(C)C(C)=O | false | CC(C)CC(C)C(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
102,875 | 2.39337 | 0.84357 | 0.65719 | 2.3701 | 81.37 | -0.2503 | -0.0404 | 0.2099 | 1,734.7799 | 0.166431 | -440.290533 | -440.279555 | -440.278611 | -440.32911 | 36.955 | CCC(OC=NC)C=O | CCC(C=O)OC=NC | false | CCCCC(CC)CC | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
95,673 | 3.018 | 1.21954 | 0.9315 | 2.9817 | 75.75 | -0.2454 | -0.0385 | 0.2068 | 1,231.467 | 0.149626 | -439.120725 | -439.112346 | -439.111401 | -439.154023 | 31.819 | OC1CCNC(=O)C=C1 | O=C1C=CC(O)CCN1 | false | CC1CCCC(C)CC1 | O=C1C=CCCCN1 | 127.143 | 32.7735 | -0.5766 | 2 | 2 |
38,555 | 2.76345 | 2.26208 | 1.63662 | 1.9043 | 75.12 | -0.2126 | -0.0002 | 0.2124 | 850.6756 | 0.138273 | -384.630804 | -384.624676 | -384.623732 | -384.660831 | 26.479 | C1C2OC22C=CC3C1C23 | C1=CC23OC2CC2C1C23 | false | C1CC23CC2CC2C1C23 | C1=CC23OC2CC2C1C23 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
23,200 | 2.285 | 1.40237 | 0.9666 | 2.0776 | 80.31 | -0.227 | 0.012 | 0.239 | 1,253.5287 | 0.158182 | -419.122515 | -419.113423 | -419.112479 | -419.156439 | 34.124 | CCC12NC1CC2=NO | CCC12NC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2NC12 | 126.159 | 33.7842 | 0.3409 | 3 | 2 |
127,056 | 5.79631 | 0.74042 | 0.66475 | 3.6674 | 74.76 | -0.2477 | 0.0034 | 0.2511 | 1,659.3462 | 0.147936 | -435.258452 | -435.249437 | -435.248493 | -435.294253 | 31.255 | CCOCC1=CNN=N1 | CCOCc1c[nH]nn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 127.147 | 31.7127 | 0.3412 | 3 | 1 |
14,743 | 10.59022 | 0.54689 | 0.52859 | 0.8717 | 81.95 | -0.2412 | 0.0631 | 0.3044 | 2,108.6408 | 0.174012 | -348.97484 | -348.964143 | -348.963199 | -349.013086 | 35.006 | COCCCC#CC | CC#CCCCOC | false | CCCCCCCC | 112.172 | 34.56 | 1.4363 | 1 | 0 | |
99,166 | 5.13006 | 0.68954 | 0.67756 | 2.9237 | 77.58 | -0.2495 | 0.0251 | 0.2746 | 1,730.7001 | 0.17011 | -440.298291 | -440.288406 | -440.287461 | -440.335033 | 34.362 | CCC(=O)NC1COC1 | CCC(=O)NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
87,299 | 2.18078 | 1.30905 | 0.95029 | 1.5947 | 84.77 | -0.2406 | 0.0335 | 0.2741 | 1,288.1694 | 0.144147 | -364.719953 | -364.710042 | -364.709098 | -364.75478 | 36.619 | CC1NC1(CC#C)C#C | C#CCC1(C#C)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 119.167 | 37.6117 | 0.3734 | 1 | 1 |
23,227 | 2.74785 | 1.58002 | 1.15237 | 1.0577 | 76.4 | -0.2292 | 0.0141 | 0.2433 | 1,070.9369 | 0.135415 | -417.895772 | -417.887801 | -417.886857 | -417.928055 | 30.741 | CC12C3C(CN13)C2=NO | CC12C(=NO)C3CN1C32 | false | CCC1C2CC3C2C13C | N=C1C2CN3C1C23 | 124.143 | 31.6105 | -0.0971 | 3 | 1 |
31,609 | 3.09318 | 1.12793 | 0.88172 | 0.8879 | 85.02 | -0.1983 | 0.0316 | 0.2299 | 1,361.1392 | 0.170953 | -403.186776 | -403.177051 | -403.176107 | -403.221414 | 35.337 | CN1C=C(C)C=C1CO | Cc1cc(CO)n(C)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.171 | 36.0728 | 0.82582 | 2 | 1 |
87,667 | 3.63593 | 1.13548 | 0.9683 | 3.185 | 77.29 | -0.2443 | -0.0562 | 0.1881 | 1,220.7449 | 0.135031 | -421.848917 | -421.840811 | -421.839867 | -421.881787 | 30.704 | CC1OC11CC(=O)C=C1 | CC1OC12C=CC(=O)C2 | false | CC1CCC2(C1)CC2C | O=C1C=CC2(CO2)C1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
110,075 | 2.0458 | 1.38399 | 1.05434 | 5.6403 | 74.85 | -0.271 | -0.0175 | 0.2535 | 1,208.0062 | 0.134376 | -418.012653 | -418.003315 | -418.00237 | -418.047361 | 32.549 | CCC1C(C#N)N1C=O | CCC1C(C#N)N1C=O | true | CCC1C(CC)C1CC | C1CN1 | 124.143 | 31.383 | 0.12918 | 2 | 0 |
22,479 | 3.15968 | 0.76596 | 0.62121 | 4.6064 | 88.06 | -0.2631 | -0.0819 | 0.1812 | 1,699.4215 | 0.110654 | -416.758196 | -416.748636 | -416.747692 | -416.793508 | 33.153 | CCC(=NO)C#CC#N | CCC(C#CC#N)=NO | false | CCCCC(CC)CC | 122.127 | 32.9015 | 0.75358 | 3 | 1 | |
53,236 | 3.02509 | 0.89102 | 0.8284 | 1.7496 | 88.13 | -0.2392 | 0.0334 | 0.2725 | 1,541.9181 | 0.179956 | -387.057892 | -387.047311 | -387.046367 | -387.095782 | 37.096 | CC#CC1OC(C)C1C | CC#CC1OC(C)C1C | true | CCCC1CC(C)C1C | C1COC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
31,486 | 3.15662 | 1.13277 | 0.84677 | 3.2379 | 76.31 | -0.2271 | 0.0069 | 0.2339 | 1,356.6339 | 0.146246 | -439.13356 | -439.123901 | -439.122957 | -439.168643 | 33.667 | CC1=C(C)N=C(CO)O1 | Cc1nc(CO)oc1C | false | CCC1CC(C)C(C)C1 | c1cocn1 | 127.143 | 31.8998 | 0.78374 | 3 | 1 |
115,613 | 2.05075 | 1.42262 | 1.03303 | 1.9871 | 82.62 | -0.2312 | 0.0578 | 0.289 | 1,272.7883 | 0.193891 | -404.312472 | -404.302837 | -404.301893 | -404.346916 | 36.298 | CC1NC11CCC1CO | CC1NC12CCC2CO | false | CCC1CCC12CC2C | C1CC2(C1)CN2 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
94,128 | 1.90998 | 1.72961 | 1.18006 | 3.1582 | 79.07 | -0.2578 | -0.0054 | 0.2524 | 1,109.9533 | 0.134705 | -380.821555 | -380.812461 | -380.811517 | -380.855167 | 33.673 | CC1CNC1(C#C)C#N | C#CC1(C#N)NCC1C | false | CCC1(CC)CCC1C | C1CNC1 | 120.155 | 34.3437 | 0.12128 | 2 | 1 |
115 | 160.02654 | 2.04896 | 2.04896 | 1.1881 | 54.54 | -0.242 | -0.0085 | 0.2335 | 576.5936 | 0.065688 | -192.762455 | -192.756657 | -192.755713 | -192.790147 | 19.382 | CC#CC#C | C#CC#CC | false | CCCCC | 64.087 | 22.283 | 0.6429 | 0 | 0 | |
115,055 | 2.63551 | 1.18527 | 0.87804 | 2.4382 | 75.32 | -0.2477 | 0.0131 | 0.2608 | 1,343.7647 | 0.171582 | -440.300966 | -440.29174 | -440.290796 | -440.336031 | 33.529 | CCC1OC=NC1CO | CCC1OC=NC1CO | true | CCC1CCCC1CC | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
108,953 | 3.39743 | 1.18231 | 1.14761 | 1.4279 | 76.89 | -0.2089 | 0.0587 | 0.2676 | 1,186.3747 | 0.159969 | -419.211274 | -419.202375 | -419.201431 | -419.245129 | 32.614 | CNC1=NC2C(C)C2O1 | CNC1=NC2C(C)C2O1 | true | CCC1CC2C(C)C2C1 | C1=NC2CC2O1 | 126.159 | 34.3197 | -0.0211 | 3 | 1 |
31,364 | 2.89658 | 1.38877 | 0.94511 | 7.9442 | 75.55 | -0.2193 | -0.0111 | 0.2082 | 1,191.3762 | 0.126261 | -434.129237 | -434.120843 | -434.119899 | -434.162438 | 30.679 | CNC1=NC(=O)C=CN1 | CNc1nc(=O)cc[nH]1 | false | CCC1CCCC(C)C1 | O=c1cc[nH]cn1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
83,758 | 2.3223 | 1.81093 | 1.40815 | 1.211 | 80.75 | -0.2404 | 0.0769 | 0.3173 | 1,032.43 | 0.183716 | -387.074701 | -387.066542 | -387.065598 | -387.106729 | 33.051 | CC1C2CCC3C2C13O | CC1C2CCC3C2C13O | true | CC1C2CCC3C2C13C | C1CC2C3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
105,909 | 2.13373 | 1.88298 | 1.22578 | 2.6931 | 74.97 | -0.2254 | 0.0748 | 0.3002 | 1,077.8926 | 0.157321 | -422.921011 | -422.912515 | -422.911571 | -422.954197 | 32.027 | COC12C(C)C3C1OC23 | COC12C(C)C3C1OC32 | false | CCC12C(C)C3C1CC32 | C1C2C3OC2C13 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
59,729 | 3.14653 | 1.15889 | 1.00272 | 2.0646 | 80.04 | -0.2451 | 0.0216 | 0.2666 | 1,271.4675 | 0.182736 | -424.236832 | -424.227839 | -424.226895 | -424.270356 | 34.596 | CC(O)C1CC=CCO1 | CC(O)C1CC=CCO1 | true | CC(C)C1CCCCC1 | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
24,970 | 4.50709 | 1.25163 | 1.00011 | 3.6077 | 77.1 | -0.1838 | 0.0431 | 0.2269 | 1,157.9091 | 0.138946 | -418.040467 | -418.032932 | -418.031988 | -418.07252 | 29.014 | N=C1NC2=C(CCC2)O1 | N=c1[nH]c2c(o1)CCC2 | false | CC1CC2CCCC2C1 | N=c1[nH]c2c(o1)CCC2 | 124.143 | 30.9384 | 0.57587 | 2 | 2 |
5,103 | 3.42135 | 2.14828 | 1.3354 | 4.5593 | 63.65 | -0.1743 | 0.058 | 0.2323 | 872.6653 | 0.119996 | -396.033605 | -396.025455 | -396.024511 | -396.065899 | 29.326 | CN1C(=O)NC=C1N | Cn1c(N)c[nH]c1=O | false | CC1CCC(C)C1C | O=c1[nH]cc[nH]1 | 113.12 | 30.4461 | -0.7044 | 3 | 2 |
9,535 | 2.83479 | 1.95378 | 1.58497 | 1.747 | 61.64 | -0.2483 | 0.0134 | 0.2617 | 862.7181 | 0.131464 | -417.043977 | -417.036112 | -417.035168 | -417.076025 | 29.33 | NC1(CO)COC1=N | N=C1OCC1(N)CO | false | CCC1(C)CCC1C | N=C1CCO1 | 116.12 | 27.6829 | -1.31633 | 4 | 3 |
94,612 | 3.36331 | 0.93571 | 0.81528 | 1.7207 | 85.86 | -0.2376 | 0.0857 | 0.3233 | 1,512.9871 | 0.205489 | -388.2617 | -388.252079 | -388.251135 | -388.297436 | 35.528 | CC1COC1CC1CC1 | CC1COC1CC1CC1 | true | CC1CCC1CC1CC1 | C1CC(CC2CC2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
124,521 | 3.82205 | 1.04039 | 0.86665 | 2.6611 | 81.51 | -0.2437 | 0.0219 | 0.2655 | 1,397.0402 | 0.171561 | -399.381198 | -399.371705 | -399.370761 | -399.416283 | 34.458 | CC(C)C1=NC(C)=NN1 | Cc1n[nH]c(C(C)C)n1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 125.175 | 35.2087 | 1.23652 | 2 | 1 |
49,300 | 2.61263 | 1.43707 | 0.95072 | 4.7296 | 74.13 | -0.2351 | -0.0807 | 0.1544 | 1,174.2799 | 0.124766 | -437.914762 | -437.906744 | -437.9058 | -437.947681 | 29.405 | O=CC1=CCNCC1=O | O=CC1=CCNCC1=O | true | CCC1CCCCC1C | O=C1C=CCNC1 | 125.127 | 32.0237 | -0.716 | 3 | 1 |
96,178 | 2.19757 | 1.73823 | 1.12022 | 1.3109 | 84.5 | -0.2397 | 0.0765 | 0.3162 | 1,170.9661 | 0.208565 | -388.290601 | -388.282355 | -388.28141 | -388.323009 | 33.277 | CC1COCC2CCC12 | CC1COCC2CCC12 | true | CC1CCCC2CCC12 | C1CC2CCC2CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
109,000 | 3.49552 | 1.07327 | 1.02185 | 1.187 | 84.85 | -0.2151 | 0.0228 | 0.2379 | 1,290.6523 | 0.182985 | -387.062603 | -387.053986 | -387.053042 | -387.095802 | 33.813 | CCC1=CC2CC1C2O | CCC1=CC2CC1C2O | true | CCC1CC2CC1C2C | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
35,667 | 4.51484 | 1.00702 | 0.94766 | 1.8043 | 79.95 | -0.2594 | 0.0251 | 0.2845 | 1,255.021 | 0.13436 | -384.621218 | -384.612478 | -384.611534 | -384.655213 | 32.752 | C#CC1CCC(O1)C#C | C#CC1CCC(C#C)O1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
78,222 | 2.17798 | 1.44069 | 1.19063 | 0.1665 | 92.77 | -0.243 | 0.0829 | 0.3259 | 1,249.0928 | 0.227537 | -352.336819 | -352.326693 | -352.325749 | -352.370696 | 39.785 | CC1C2C1C(C)(C)C2C | CC1C2C(C)C(C)(C)C12 | false | CC1C2C(C)C(C)(C)C12 | C1CC2CC12 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
39,322 | 2.8038 | 1.72944 | 1.30159 | 2.2968 | 77.3 | -0.2316 | 0.0706 | 0.3023 | 1,020.793 | 0.174952 | -403.116969 | -403.10975 | -403.108806 | -403.149002 | 29.021 | C1OC2C3NC3CCC12 | C1CC2NC2C2OCC12 | false | C1CC2CC2C2CCC12 | C1CC2NC2C2OCC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
67,080 | 2.6918 | 1.56481 | 1.34659 | 4.1973 | 73.92 | -0.2583 | 0.0152 | 0.2736 | 990.7431 | 0.125159 | -400.707739 | -400.70036 | -400.699416 | -400.739376 | 29.169 | OC12C3CC1(CC23)C#N | N#CC12CC3C(C1)C32O | false | CCC12CC3C(C1)C32C | C1C2CC3C1C23 | 121.139 | 29.2098 | 0.28088 | 2 | 1 |
69,279 | 2.5795 | 1.53048 | 1.15658 | 2.974 | 72.49 | -0.2149 | -0.0133 | 0.2017 | 1,079.6876 | 0.14842 | -439.080854 | -439.072537 | -439.071593 | -439.113881 | 31.804 | OC12CC1C(=O)CNC2 | O=C1CNCC2(O)CC12 | false | CC1CCCC2(C)CC12 | O=C1CNCC2CC12 | 127.143 | 30.9335 | -1.0903 | 3 | 2 |
53,914 | 2.03071 | 1.49541 | 1.03176 | 5.309 | 70.36 | -0.262 | -0.0043 | 0.2577 | 1,171.3211 | 0.123713 | -434.072213 | -434.063149 | -434.062204 | -434.106842 | 32.295 | NC(=O)C(C#N)N1CC1 | N#CC(C(N)=O)N1CC1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 125.131 | 30.1684 | -1.32052 | 3 | 1 |
101,644 | 2.80201 | 0.82092 | 0.75471 | 5.1558 | 83.79 | -0.2663 | 0.0412 | 0.3075 | 1,626.6499 | 0.191582 | -404.366194 | -404.355067 | -404.354123 | -404.403471 | 39.018 | COC(C)CC(C)C#N | COC(C)CC(C)C#N | true | CCC(C)CC(C)CC | 127.187 | 35.865 | 1.57108 | 2 | 0 | |
46,551 | 3.63392 | 1.17226 | 1.06718 | 2.078 | 75.31 | -0.2417 | -0.0239 | 0.2178 | 1,181.0915 | 0.159235 | -423.042466 | -423.034465 | -423.033521 | -423.075371 | 30.942 | O=C1COC2(CCC2)C1 | O=C1COC2(CCC2)C1 | true | CC1CCC2(CCC2)C1 | O=C1COC2(CCC2)C1 | 126.155 | 32.158 | 0.8985 | 2 | 0 |
11,472 | 5.07022 | 1.23448 | 1.07127 | 1.11 | 71.84 | -0.2489 | 0.0905 | 0.3394 | 1,173.0262 | 0.176501 | -386.157697 | -386.14888 | -386.147936 | -386.191701 | 31.629 | CCC1OCC(C)O1 | CCC1OCC(C)O1 | true | CCC1CCC(C)C1 | C1COCO1 | 116.16 | 30.578 | 1.1578 | 2 | 0 |
47,771 | 2.02375 | 1.66914 | 1.23643 | 3.8548 | 72.58 | -0.2336 | -0.0447 | 0.1889 | 1,066.569 | 0.138042 | -418.03755 | -418.029437 | -418.028493 | -418.07058 | 30.17 | O=C1CNCCC1C#N | N#CC1CCNCC1=O | false | CCC1CCCCC1C | O=C1CCCNC1 | 124.143 | 31.5967 | -0.31142 | 3 | 1 |
65,659 | 3.62537 | 0.91468 | 0.86786 | 2.8268 | 78.26 | -0.2307 | 0.0633 | 0.294 | 1,428.9694 | 0.181113 | -424.185687 | -424.176157 | -424.175212 | -424.220979 | 35.009 | OC1(CC2CCO2)CC1 | OC1(CC2CCO2)CC1 | true | CC1(CC2CCC2)CC1 | C1CC(CC2CC2)O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
24,741 | 3.82396 | 1.27192 | 0.95445 | 2.8364 | 72.43 | -0.2671 | -0.0895 | 0.1776 | 1,120.5408 | 0.07721 | -435.486068 | -435.478661 | -435.477717 | -435.518646 | 26.421 | O=C(C#C)C1=NC=CO1 | C#CC(=O)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 121.095 | 29.6665 | 0.4905 | 3 | 0 |
80,167 | 2.2216 | 1.65234 | 1.39133 | 1.9479 | 77.79 | -0.2218 | -0.0211 | 0.2007 | 1,057.4576 | 0.170792 | -403.15406 | -403.145382 | -403.144437 | -403.187057 | 33.271 | CC1C2C(C)C(=O)CN12 | CC1C(=O)CN2C(C)C12 | false | CC1CC2C(C)C2C1C | O=C1CC2CN2C1 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
87,095 | 2.96601 | 1.16658 | 0.9764 | 4.964 | 72.13 | -0.2875 | -0.0843 | 0.2033 | 1,203.0822 | 0.121335 | -437.890743 | -437.881208 | -437.880264 | -437.92551 | 33.682 | CC1(CC1O)C(=O)C#N | CC1(C(=O)C#N)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
75,277 | 3.01687 | 1.42989 | 1.1358 | 3.7697 | 77.62 | -0.2424 | 0.0103 | 0.2527 | 1,106.594 | 0.148964 | -401.991661 | -401.983717 | -401.982773 | -402.024167 | 30.481 | CC1=CCC2C1NC2=O | CC1=CCC2C(=O)NC12 | false | CC1CC2C(C)CCC12 | O=C1NC2C=CCC12 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
4,427 | 4.31151 | 1.64045 | 1.18832 | 3.308 | 53.26 | -0.2816 | -0.0809 | 0.2007 | 883.6845 | 0.060514 | -450.668952 | -450.661901 | -450.660957 | -450.70164 | 23.542 | OC1=NC=NC(=O)O1 | O=c1ncnc(O)o1 | false | CC1CCCC(C)C1 | O=c1ncnco1 | 114.06 | 22.2328 | -0.8646 | 5 | 1 |
118,550 | 2.4496 | 0.76598 | 0.62456 | 3.4514 | 83.93 | -0.2391 | -0.0163 | 0.2228 | 1,848.2265 | 0.201785 | -425.429522 | -425.41794 | -425.416996 | -425.468424 | 39.433 | CCCC(CC=O)OC | CCCC(CC=O)OC | true | CCCC(CC)CCC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
47,089 | 2.5747 | 1.84007 | 1.3018 | 1.7481 | 71.74 | -0.2547 | 0.0215 | 0.2762 | 992.2211 | 0.15086 | -439.114711 | -439.107387 | -439.106443 | -439.147087 | 28.072 | N=C1OCC2OCCC12 | N=C1OCC2OCCC12 | true | CC1CCC2CCCC12 | N=C1OCC2OCCC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
101,169 | 2.44285 | 1.06025 | 0.87413 | 1.4261 | 86.14 | -0.2153 | 0.0714 | 0.2867 | 1,476.8031 | 0.21474 | -405.518444 | -405.507164 | -405.50622 | -405.554905 | 40.841 | CCC(O)C1C(C)N1C | CCC(O)C1C(C)N1C | true | CCC(C)C1C(C)C1C | C1CN1 | 129.203 | 37.3108 | 0.4598 | 2 | 1 |
100,066 | 4.00593 | 0.69385 | 0.68634 | 1.1825 | 90.82 | -0.2406 | 0.0557 | 0.2963 | 1,778.7251 | 0.201635 | -388.273656 | -388.261717 | -388.260773 | -388.311846 | 42.063 | CC#CCC(C)(C)CO | CC#CCC(C)(C)CO | true | CCCCC(C)(C)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
122,335 | 5.09848 | 0.76427 | 0.68425 | 1.8181 | 75.19 | -0.2096 | 0.0656 | 0.2752 | 1,637.5519 | 0.160461 | -456.357824 | -456.348448 | -456.347503 | -456.393541 | 32.793 | OCCNC1=NCCO1 | OCCNC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 130.147 | 33.3425 | -1.0455 | 4 | 2 |
18,541 | 4.14695 | 2.05202 | 1.60188 | 1.7304 | 62.09 | -0.245 | -0.0388 | 0.2061 | 777.965 | 0.108989 | -378.720679 | -378.714467 | -378.713522 | -378.751316 | 23.322 | O=C1CN2C=NCC12 | O=C1CN2C=NCC12 | true | CC1CC2CCCC12 | O=C1CN2C=NCC12 | 110.116 | 28.86 | -0.7184 | 3 | 0 |
115,953 | 2.95009 | 1.28633 | 1.04125 | 1.0551 | 85 | -0.2438 | 0.0759 | 0.3197 | 1,254.7246 | 0.207463 | -388.286661 | -388.277911 | -388.276967 | -388.320404 | 33.726 | COC1CCC2CCC12 | COC1CCC2CCC21 | false | CCC1CCC2CCC12 | C1CC2CCC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
91,131 | 2.77493 | 1.71033 | 1.4625 | 0.3052 | 77.6 | -0.2109 | 0.051 | 0.2619 | 992.9276 | 0.172698 | -403.068432 | -403.060978 | -403.060033 | -403.100182 | 29.935 | CC1CN2C3COC3C12 | CC1CN2C3COC3C12 | true | CC1CC2C3CCC3C12 | C1CN2C1C1OCC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
111,410 | 1.9018 | 1.57763 | 1.00673 | 1.0067 | 86.08 | -0.2418 | 0.0786 | 0.3205 | 1,296.1354 | 0.204918 | -388.25301 | -388.243161 | -388.242216 | -388.288407 | 36.317 | CCC1C2CC2C1OC | CCC1C2CC2C1OC | true | CCC1C(CC)C2CC12 | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
115,962 | 3.05218 | 1.25078 | 1.02261 | 0.5577 | 77.54 | -0.2438 | 0.0803 | 0.3241 | 1,219.351 | 0.184259 | -424.218532 | -424.210078 | -424.209134 | -424.25181 | 32.319 | OCC1CCC2COC12 | OCC1CCC2COC12 | true | CCC1CCC2CCC12 | C1CC2COC2C1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
109,145 | 4.32283 | 1.02457 | 0.8443 | 1.5619 | 66.98 | -0.2512 | -0.0434 | 0.2078 | 1,291.4789 | 0.123517 | -475.043909 | -475.035309 | -475.034365 | -475.078466 | 30.366 | OCC1=NCC(=O)CO1 | O=C1CN=C(CO)OC1 | false | CCC1CCC(C)CC1 | O=C1CN=COC1 | 129.115 | 30.3468 | -1.0235 | 4 | 1 |
109,820 | 3.55194 | 0.87626 | 0.81467 | 1.3732 | 81.56 | -0.223 | 0.0474 | 0.2705 | 1,462.3513 | 0.168091 | -403.066718 | -403.056312 | -403.055368 | -403.102622 | 37.385 | CN1C(CO)C1CC#C | C#CCC1C(CO)N1C | false | CCCC1C(C)C1CC | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
54,324 | 2.4226 | 1.33527 | 0.98001 | 1.644 | 75.02 | -0.2495 | -0.0254 | 0.2241 | 1,226.7435 | 0.144621 | -439.088605 | -439.079062 | -439.078118 | -439.12365 | 34.18 | CC(=O)C1(CC1)OC=N | CC(=O)C1(OC=N)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
72,850 | 3.03705 | 1.30853 | 1.09413 | 1.7774 | 81.7 | -0.2503 | 0.026 | 0.2763 | 1,168.8679 | 0.157527 | -385.829397 | -385.820705 | -385.819761 | -385.862756 | 33.443 | CC12CCC1C(O2)C#C | C#CC1OC2(C)CCC12 | false | CCC1CC2(C)CCC12 | C1CC2OCC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
64,687 | 4.85633 | 0.8605 | 0.81803 | 3.8123 | 80.36 | -0.2603 | 0.0076 | 0.268 | 1,389.0761 | 0.133822 | -380.827592 | -380.818166 | -380.817222 | -380.862046 | 34.35 | CC1(CC#N)NC1C#C | C#CC1NC1(C)CC#N | false | CCCC1(C)CC1CC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
37,724 | 3.14596 | 2.13824 | 1.72296 | 0.8295 | 73.66 | -0.219 | 0.0965 | 0.3155 | 838.6874 | 0.152301 | -401.903476 | -401.897633 | -401.896689 | -401.933416 | 25.29 | C1C2C3C4COC2C1N34 | C1C2C3OCC4C2N4C13 | false | C1CC2C3C4CC(C14)C23 | C1C2C3OCC4C2N4C13 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
53,256 | 4.39044 | 0.76969 | 0.73998 | 2.2385 | 87.33 | -0.2447 | 0.0101 | 0.2548 | 1,587.9227 | 0.131215 | -384.614506 | -384.604225 | -384.603281 | -384.650916 | 35.958 | CC#CC1OC1(C)C#C | C#CC1(C)OC1C#CC | false | CCCC1CC1(C)CC | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
72,691 | 2.27768 | 1.50017 | 1.44031 | 2.1741 | 76.65 | -0.2372 | -0.027 | 0.2102 | 1,048.8248 | 0.158177 | -423.015644 | -423.007033 | -423.006089 | -423.049205 | 32.768 | OC12CCC1(CC2)C=O | O=CC12CCC1(O)CC2 | false | CCC12CCC1(C)CC2 | C1CC2CCC12 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
79,104 | 2.56182 | 2.14944 | 1.59482 | 4.7304 | 66.53 | -0.2555 | 0.0064 | 0.2619 | 870.6872 | 0.125527 | -437.870117 | -437.863301 | -437.862357 | -437.901182 | 27.089 | CC1C2C3OC(=O)N1C23 | CC1C2C3OC(=O)N1C32 | false | CC1CC2C3C(C)C1C23 | O=C1OC2C3CN1C32 | 125.127 | 28.848 | 0.2077 | 2 | 0 |
63,004 | 2.42959 | 1.75244 | 1.53182 | 3.0818 | 77.14 | -0.238 | 0.0698 | 0.3078 | 995.2791 | 0.171183 | -403.109742 | -403.1017 | -403.100756 | -403.141616 | 32.528 | CC1(C)C2NC2C2OC12 | CC1(C)C2NC2C2OC21 | false | CC1(C)C2CC2C2CC21 | C1C2NC2C2OC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
36,799 | 7.7182 | 0.49843 | 0.4895 | 4.6566 | 81.4 | -0.2574 | 0.0356 | 0.293 | 2,196.8103 | 0.169646 | -403.140797 | -403.130923 | -403.129979 | -403.177211 | 34.631 | N#CCCCOC1CC1 | N#CCCCOC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 125.171 | 33.821 | 1.46918 | 2 | 0 |
88,827 | 2.96747 | 1.16106 | 0.91823 | 2.747 | 82.95 | -0.2292 | 0.0796 | 0.3087 | 1,343.1592 | 0.193034 | -404.299925 | -404.290309 | -404.289365 | -404.335167 | 35.377 | CC1CN1C1COC1C | CC1OCC1N1CC1C | false | CC1CCC1C1CC1C | C1OCC1N1CC1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
49,725 | 3.03506 | 1.45823 | 1.1054 | 5.7216 | 64.5 | -0.2569 | -0.0526 | 0.2043 | 1,044.7174 | 0.100652 | -473.821424 | -473.813948 | -473.813004 | -473.854025 | 26.631 | O=CN1C2COC2C1=O | O=CN1C(=O)C2OCC21 | false | CCC1C(C)C2CCC12 | O=C1NC2COC12 | 127.099 | 26.438 | -1.2476 | 3 | 0 |
41,357 | 2.80177 | 1.84873 | 1.67113 | 1.4483 | 73.36 | -0.2448 | 0.059 | 0.3038 | 904.3696 | 0.162669 | -422.968214 | -422.961704 | -422.96076 | -422.998707 | 27.781 | C1OC23CCC(OC2)C13 | C1CC23COC1C2CO3 | false | C1CC23CCC1C2CC3 | C1CC23COC1C2CO3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
85,590 | 2.8647 | 1.4336 | 1.00831 | 1.6462 | 71.34 | -0.2494 | 0.0095 | 0.2589 | 1,147.4958 | 0.137029 | -455.186428 | -455.17791 | -455.176966 | -455.220021 | 30.683 | CN1CC(=N)OCC1=O | CN1CC(=N)OCC1=O | true | CC1CCC(C)C(C)C1 | N=C1CNC(=O)CO1 | 128.131 | 31.3157 | -0.54773 | 3 | 1 |
63,371 | 2.25539 | 1.35289 | 1.33494 | 1.0508 | 79.32 | -0.2417 | -0.0237 | 0.218 | 1,168.6737 | 0.177723 | -424.252245 | -424.241575 | -424.240631 | -424.287295 | 38.821 | CC1(C)OC(C)(C)C1=O | CC1(C)OC(C)(C)C1=O | true | CC1C(C)(C)CC1(C)C | O=C1COC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
7,677 | 3.87925 | 1.54967 | 1.51224 | 3.3785 | 72.94 | -0.2368 | -0.0082 | 0.2286 | 937.1938 | 0.152569 | -347.803535 | -347.795653 | -347.794709 | -347.835259 | 30.429 | CC1(C)C2CC(=O)C12 | CC1(C)C2CC(=O)C21 | false | CC1CC2C1C2(C)C | O=C1CC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
121,079 | 5.46331 | 0.71048 | 0.64988 | 3.777 | 77.14 | -0.2552 | 0.0315 | 0.2868 | 1,685.7716 | 0.171653 | -440.303153 | -440.293921 | -440.292977 | -440.337908 | 33.579 | OCCC1COC(=N)C1 | N=C1CC(CCO)CO1 | false | CCCC1CCC(C)C1 | N=C1CCCO1 | 129.159 | 33.4885 | 0.38257 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.