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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
101,687 | 3.40907 | 0.79869 | 0.7781 | 2.6136 | 82.09 | -0.2595 | 0.0758 | 0.3353 | 1,594.1299 | 0.202867 | -425.408957 | -425.398147 | -425.397202 | -425.445016 | 39.504 | CC(CO)CC1(C)CO1 | CC(CO)CC1(C)CO1 | true | CCC(C)CC1(C)CC1 | C1CO1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
39,518 | 2.85575 | 1.82591 | 1.46976 | 0.5242 | 86.66 | -0.2162 | 0.0192 | 0.2354 | 983.6464 | 0.186966 | -349.951773 | -349.944906 | -349.943962 | -349.982535 | 29.497 | C1C=C2CCCC3C1C23 | C1=C2CCCC3C(C1)C23 | false | C1CC2CCC3C(C1)C23 | C1=C2CCCC3C(C1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
25,830 | 4.14029 | 1.1222 | 0.88366 | 13.5434 | 66.88 | -0.19 | -0.0151 | 0.1749 | 1,209.3296 | 0.101766 | -470.046281 | -470.038209 | -470.037265 | -470.079171 | 29.607 | NC1=[NH+]C=C(N1)C([O-])=O | Nc1[nH]c(C(=O)[O-])c[nH+]1 | false | CC1CCC(C(C)C)C1 | c1c[nH+]c[nH]1 | 127.103 | 26.0913 | -2.2255 | 3 | 2 |
118,592 | 1.71432 | 1.32946 | 0.76031 | 1.9006 | 82.68 | -0.2117 | -0.0122 | 0.1995 | 1,512.8073 | 0.169524 | -436.504015 | -436.493268 | -436.492324 | -436.541019 | 36.999 | CCNC(NC=O)=NC | CCNC(=NC)NC=O | false | CCCC(CC)CCC | 129.163 | 36.2354 | -0.6723 | 2 | 2 | |
50,795 | 7.62074 | 0.6123 | 0.56677 | 6.0767 | 83.91 | -0.2661 | -0.0856 | 0.1804 | 1,783.1249 | 0.074843 | -435.469396 | -435.460386 | -435.459441 | -435.504328 | 30.544 | O=CNC(=O)C#CC#C | C#CC#CC(=O)NC=O | false | CCCCC(C)CCC | 121.095 | 30.8157 | -1.1044 | 2 | 1 | |
4,207 | 5.33988 | 1.71559 | 1.52878 | 2.0959 | 60.88 | -0.2343 | 0.0112 | 0.2455 | 803.2722 | 0.095097 | -398.469113 | -398.462913 | -398.461968 | -398.499369 | 24.153 | ON=C1C2C3OC1C23 | ON=C1C2OC3C1C23 | false | CCC1C2CC3C1C23 | N=C1C2OC3C1C23 | 111.1 | 24.8625 | -0.1564 | 3 | 1 |
11,069 | 3.41422 | 2.30955 | 1.94302 | 1.8463 | 58.68 | -0.2513 | 0.0508 | 0.3022 | 739.0723 | 0.132442 | -420.87426 | -420.867904 | -420.86696 | -420.904366 | 25.647 | OC12COC(C1)OC2 | OC12COC(C1)OC2 | true | CC12CCC(CC1)C2 | C1OC2CC1CO2 | 116.116 | 25.2588 | -0.5059 | 3 | 1 |
55,539 | 2.99185 | 1.22261 | 0.90397 | 1.2371 | 76.59 | -0.2361 | -0.0026 | 0.2334 | 1,287.5483 | 0.147196 | -435.279781 | -435.270376 | -435.269431 | -435.315017 | 33.315 | CC(=O)NC(=N)N1CC1 | CC(=O)NC(=N)N1CC1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 127.147 | 33.1164 | -0.62713 | 2 | 2 |
124,418 | 3.37556 | 1.20621 | 0.94377 | 2.139 | 70.39 | -0.271 | -0.0162 | 0.2548 | 1,183.6058 | 0.114133 | -413.006183 | -412.998117 | -412.997173 | -413.039788 | 28.814 | CC(C#N)C1=CNN=N1 | CC(C#N)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 122.131 | 30.4107 | 0.43178 | 3 | 1 |
109,324 | 1.95961 | 1.48883 | 0.89004 | 0.893 | 83.87 | -0.2319 | 0.0269 | 0.2588 | 1,303.8468 | 0.158236 | -385.864207 | -385.854873 | -385.853929 | -385.898554 | 34.502 | OCC1=CCCC1C#C | C#CC1CCC=C1CO | false | CCC1CCCC1CC | C1=CCCC1 | 122.167 | 36.7258 | 0.9483 | 1 | 1 |
97,693 | 2.91854 | 0.79906 | 0.69498 | 4.4098 | 87.83 | -0.2495 | 0.0156 | 0.2651 | 1,684.7948 | 0.146247 | -364.792888 | -364.783117 | -364.782173 | -364.828945 | 34.585 | CCC#CC1(CC1)C#N | CCC#CC1(C#N)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 119.167 | 35.347 | 1.70358 | 1 | 0 |
109,286 | 3.25551 | 1.04709 | 0.82966 | 2.9369 | 78.42 | -0.2332 | -0.01 | 0.2233 | 1,368.1932 | 0.158996 | -423.057889 | -423.048883 | -423.047939 | -423.0922 | 33.05 | OCC1=CCCC(=O)C1 | O=C1CCC=C(CO)C1 | false | CCC1CCCC(C)C1 | O=C1CC=CCC1 | 126.155 | 34.0268 | 0.6581 | 2 | 1 |
109,860 | 2.22248 | 1.40066 | 1.0242 | 1.1751 | 85.64 | -0.242 | 0.0749 | 0.317 | 1,278.5765 | 0.204787 | -388.264077 | -388.254166 | -388.253222 | -388.298285 | 37.767 | CC1C2CC2(C)C1CO | CC1C(CO)C2(C)CC12 | false | CCC1C(C)C2CC12C | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
15,294 | 6.32191 | 0.99791 | 0.91093 | 2.0255 | 65.06 | -0.2662 | -0.0527 | 0.2135 | 1,183.297 | 0.105832 | -378.698675 | -378.690817 | -378.689873 | -378.731741 | 27.191 | O=CC1CN1CC#N | N#CCN1CC1C=O | false | CCCC1CC1CC | C1CN1 | 110.116 | 27.038 | -0.60692 | 3 | 0 |
67,634 | 2.39024 | 1.93796 | 1.58061 | 1.4771 | 77.46 | -0.221 | 0.0936 | 0.3146 | 963.4212 | 0.159221 | -385.843569 | -385.835864 | -385.834919 | -385.875314 | 30.809 | CC12C3C4OC1C2(C)C34 | CC12C3C4OC1C2(C)C43 | false | CC12C3C4CC1C2(C)C43 | O1C2C3C2C2C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
77,456 | 1.89995 | 1.5806 | 1.49693 | 4.2513 | 69.29 | -0.2575 | 0.0007 | 0.2582 | 1,054.3365 | 0.133206 | -458.9646 | -458.955483 | -458.954539 | -458.997989 | 33.549 | CC1C2(C)OC(=O)C12O | CC1C2(C)OC(=O)C12O | true | CC1CC2(C)C(C)C12C | O=C1OC2CC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
81,968 | 2.55855 | 1.61673 | 1.27757 | 3.3605 | 73.53 | -0.2401 | 0.0645 | 0.3047 | 1,058.3512 | 0.17298 | -440.274133 | -440.265988 | -440.265044 | -440.306306 | 32.803 | CC1C2NC2C(O)C1O | CC1C(O)C(O)C2NC12 | false | CC1C(C)C2CC2C1C | C1CC2NC2C1 | 129.159 | 31.8893 | -1.3017 | 3 | 3 |
99,363 | 6.75588 | 0.57304 | 0.53558 | 4.8607 | 73 | -0.249 | -0.015 | 0.234 | 1,964.5412 | 0.130451 | -458.904571 | -458.89396 | -458.893016 | -458.941936 | 35.585 | OCC(=O)COCC#C | C#CCOCC(=O)CO | false | CCCCCC(C)CC | 128.127 | 31.7448 | -0.8024 | 3 | 1 | |
17,020 | 3.9469 | 1.62023 | 1.33857 | 4.1341 | 73.37 | -0.304 | 0.0261 | 0.33 | 947.5693 | 0.143586 | -326.693383 | -326.686285 | -326.685341 | -326.724548 | 27.448 | CC1C2CC1C2C#N | CC1C2CC1C2C#N | true | CCC1C2CC1C2C | C1C2CC1C2 | 107.156 | 29.864 | 1.41198 | 1 | 0 |
77,625 | 2.13358 | 1.42803 | 1.28156 | 3.7544 | 82.29 | -0.2323 | 0.0171 | 0.2493 | 1,134.9906 | 0.159233 | -382.052886 | -382.043799 | -382.042855 | -382.086331 | 33.998 | CC1C2(C)NCC12C#N | CC1C2(C#N)CNC12C | false | CCC12CCC1(C)C2C | C1NC2CC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
88,316 | 3.81349 | 0.89428 | 0.84269 | 5.5735 | 76.6 | -0.2475 | -0.0301 | 0.2174 | 1,419.4601 | 0.146593 | -439.128343 | -439.119026 | -439.118081 | -439.163313 | 33.254 | CC1CC1C(=O)NC=O | CC1CC1C(=O)NC=O | true | CCCC(C)C1CC1C | C1CC1 | 127.143 | 31.4777 | -0.085 | 2 | 1 |
109,164 | 3.18251 | 1.07057 | 0.87302 | 0.9138 | 80.83 | -0.2373 | 0.0215 | 0.2587 | 1,376.522 | 0.181825 | -424.234818 | -424.224995 | -424.224051 | -424.269551 | 36.381 | CC1CC=C(CO)C1O | CC1CC=C(CO)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
1,510 | 8.64796 | 1.18306 | 1.05417 | 3.2106 | 51.45 | -0.2517 | -0.0952 | 0.1565 | 1,020.1521 | 0.09831 | -381.593528 | -381.585475 | -381.584531 | -381.626781 | 26.26 | OCCC(=O)C=O | O=CC(=O)CCO | false | CCCC(C)CC | 102.089 | 22.7738 | -0.8632 | 3 | 1 | |
128,635 | 5.05323 | 0.94464 | 0.82137 | 3.4188 | 64.23 | -0.2666 | -0.0085 | 0.2581 | 1,351.732 | 0.112262 | -491.071692 | -491.063127 | -491.062182 | -491.105742 | 29.637 | COC1=NC(CO)=NO1 | COc1nc(CO)no1 | false | CCC1CCC(CC)C1 | c1ncon1 | 130.103 | 26.7728 | -0.4295 | 5 | 1 |
125,159 | 2.79316 | 1.51785 | 1.03971 | 3.4095 | 72.63 | -0.2487 | -0.0006 | 0.2481 | 1,118.6276 | 0.125026 | -434.026681 | -434.018602 | -434.017658 | -434.060083 | 29.204 | CC1=C2C(O)CN2N=N1 | Cc1nnn2c1C(O)C2 | false | CC1CCC2CC(C)C12 | c1nnn2c1CC2 | 125.131 | 29.7188 | -0.36648 | 4 | 1 |
27,658 | 3.25439 | 1.22564 | 0.89554 | 2.5268 | 80.01 | -0.1821 | 0.0184 | 0.2006 | 1,232.1975 | 0.112071 | -416.804258 | -416.795409 | -416.794465 | -416.837446 | 33.257 | NC1=CC(C#C)=C(N)O1 | C#Cc1cc(N)oc1N | false | CCC1CC(C)CC1C | c1ccoc1 | 122.127 | 35.4678 | 0.4253 | 3 | 2 |
104,761 | 3.01815 | 1.09872 | 0.91577 | 2.7719 | 71.42 | -0.2578 | 0.0083 | 0.2661 | 1,271.8779 | 0.133224 | -458.892109 | -458.882646 | -458.881701 | -458.926509 | 34.673 | OCC1(CO)OC1C#C | C#CC1OC1(CO)CO | false | CCC1CC1(CC)CC | C1CO1 | 128.127 | 30.6086 | -1.2582 | 3 | 2 |
28,148 | 5.32441 | 1.30762 | 1.0498 | 0.3599 | 69.96 | -0.1717 | 0.0423 | 0.214 | 1,047.4656 | 0.104622 | -432.919425 | -432.912439 | -432.911494 | -432.950438 | 27.595 | OC1=NC2=C(N1)C=CN2 | Oc1nc2[nH]ccc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2[nH]ccc2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
98,823 | 3.02098 | 1.13686 | 0.91179 | 4.4025 | 67.04 | -0.2678 | -0.0367 | 0.2311 | 1,247.5671 | 0.123143 | -475.054197 | -475.045295 | -475.044351 | -475.088785 | 31.385 | OCC(=O)C1CNC1=O | O=C(CO)C1CNC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 129.115 | 28.5925 | -1.7062 | 3 | 2 |
40,393 | 4.40345 | 1.17597 | 1.10427 | 2.2551 | 75.31 | -0.2222 | 0.0598 | 0.282 | 1,131.3273 | 0.147757 | -401.828371 | -401.820937 | -401.819993 | -401.860482 | 29.378 | C1OC1C12CC1N1CC21 | C1OC1C12CC1N1CC12 | false | C1CC1C12CC1C1CC12 | C1OC1C12CC1N1CC12 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
120,392 | 2.79291 | 0.87135 | 0.76895 | 2.852 | 86.6 | -0.2353 | -0.0141 | 0.2212 | 1,614.2468 | 0.203867 | -388.313174 | -388.30285 | -388.301906 | -388.349063 | 37.734 | CCCC1CC(=O)C1C | CCCC1CC(=O)C1C | true | CCCC1CC(C)C1C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
113,993 | 3.21037 | 0.80557 | 0.70541 | 4.7835 | 77.54 | -0.2379 | 0.0403 | 0.2782 | 1,590.1949 | 0.158494 | -419.18075 | -419.171019 | -419.170075 | -419.216323 | 34.409 | OCC1CN1CCC#N | N#CCCN1CC1CO | false | CCCCC1CC1CC | C1CN1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
11,981 | 2.68639 | 2.35822 | 1.76408 | 2.4571 | 61.55 | -0.2362 | -0.0235 | 0.2126 | 797.5284 | 0.1172 | -399.761991 | -399.754306 | -399.753361 | -399.793618 | 28.743 | CC1(O)C2NC2C1=O | CC1(O)C(=O)C2NC21 | false | CC1C2CC2C1(C)C | O=C1CC2NC12 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
118,332 | 2.39725 | 1.01605 | 0.78122 | 1.8934 | 74.57 | -0.2536 | -0.0488 | 0.2048 | 1,495.7727 | 0.154461 | -460.178908 | -460.168129 | -460.167185 | -460.21598 | 36.205 | COCC(C=O)C(C)=O | COCC(C=O)C(C)=O | true | CCCC(CC)C(C)C | 130.143 | 32.111 | 0.0369 | 3 | 0 | |
71,956 | 2.89014 | 1.88527 | 1.63838 | 1.8471 | 72.88 | -0.2535 | 0.0919 | 0.3454 | 910.2076 | 0.161888 | -423.034364 | -423.027661 | -423.026717 | -423.06498 | 28.387 | CC12CC3OC(C1)OC23 | CC12CC3OC(C1)C2O3 | false | CC12CC3CC(C1)C2C3 | C1C2OC3CC1C3O2 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
54,661 | 3.35933 | 1.26126 | 0.98889 | 1.7848 | 79.17 | -0.2301 | -0.0547 | 0.1753 | 1,198.0143 | 0.147515 | -401.949459 | -401.941276 | -401.940332 | -401.982618 | 30.841 | CC(=O)C1=CCN2CC12 | CC(=O)C1=CCN2CC12 | true | CC(C)C1CCC2CC21 | C1=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
13,095 | 4.25352 | 1.25813 | 1.05806 | 2.8085 | 62.6 | -0.2621 | -0.0016 | 0.2605 | 1,090.1926 | 0.128742 | -420.877964 | -420.869712 | -420.868768 | -420.912018 | 28.28 | CC1OCC1OC=O | CC1OCC1OC=O | true | CCCC1CCC1C | C1COC1 | 116.116 | 26.351 | -0.0533 | 3 | 0 |
12,929 | 3.47081 | 1.7431 | 1.42992 | 0.7699 | 64.67 | -0.2109 | 0.0732 | 0.2841 | 919.7035 | 0.141266 | -400.922046 | -400.913893 | -400.912949 | -400.954472 | 29.914 | COC1C2NCC12O | COC1C2NCC21O | false | CCC1C2CCC12C | C1NC2CC12 | 115.132 | 27.5375 | -1.2821 | 3 | 2 |
92,907 | 2.4154 | 1.50171 | 1.10317 | 1.3208 | 79.71 | -0.2476 | 0.0079 | 0.2555 | 1,171.9656 | 0.182883 | -424.24277 | -424.233538 | -424.232594 | -424.27636 | 35.492 | CC1CC=CC(O)C1O | CC1CC=CC(O)C1O | true | CC1CCCC(C)C1C | C1=CCCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
16,155 | 4.23242 | 1.62911 | 1.38139 | 1.3515 | 72.58 | -0.2248 | 0.0243 | 0.2491 | 932.6105 | 0.154712 | -347.795505 | -347.78808 | -347.787136 | -347.827054 | 28.885 | OCC12CC1C=CC2 | OCC12CC=CC1C2 | false | CCC12CCCC1C2 | C1=CC2CC2C1 | 110.156 | 31.3828 | 0.9449 | 1 | 1 |
93,548 | 3.46513 | 1.27296 | 0.97449 | 2.5657 | 72.07 | -0.2567 | -0.0128 | 0.2439 | 1,181.6728 | 0.137837 | -455.19499 | -455.186909 | -455.185965 | -455.227972 | 30.155 | CC1COC(=O)NC=N1 | CC1COC(=O)NC=N1 | true | CC1CCCC(C)CC1 | O=C1NC=NCCO1 | 128.131 | 32.4377 | 0.143 | 3 | 1 |
122,282 | 4.56081 | 0.72186 | 0.70093 | 1.6945 | 87.05 | -0.2303 | 0.0905 | 0.3208 | 1,744.4338 | 0.20492 | -388.235583 | -388.226138 | -388.225194 | -388.270671 | 35.553 | CCCCC12CC(C1)O2 | CCCCC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
114,813 | 2.52321 | 1.26895 | 1.1204 | 1.6501 | 85.55 | -0.2351 | 0.0772 | 0.3123 | 1,268.0951 | 0.205076 | -388.272381 | -388.262939 | -388.261995 | -388.306658 | 35.962 | CCC1OC2CCC12C | CCC1OC2CCC12C | true | CCC1CC2CCC12C | C1CC2OCC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
43,142 | 2.53645 | 2.0297 | 1.62915 | 2.7379 | 64.59 | -0.2293 | -0.0332 | 0.1961 | 859.9835 | 0.113198 | -457.671295 | -457.664697 | -457.663753 | -457.70216 | 26.207 | O=C1C2OCC11OCC21 | O=C1C2OCC13OCC23 | false | CC1C2CCC13CCC23 | O=C1C2OCC13OCC23 | 126.111 | 26.92 | -0.6469 | 3 | 0 |
25,049 | 5.65874 | 1.0163 | 0.86156 | 3.1582 | 84.19 | -0.216 | -0.0481 | 0.168 | 1,243.6021 | 0.102394 | -399.591459 | -399.584049 | -399.583104 | -399.623331 | 28.571 | O=C1NC=C(C=C1)C#C | C#Cc1ccc(=O)[nH]c1 | false | CCC1CCC(C)CC1 | O=c1cccc[nH]1 | 119.123 | 34.9977 | 0.3562 | 1 | 1 |
101,684 | 2.90879 | 0.7564 | 0.69536 | 3.0562 | 79.13 | -0.2539 | 0.0619 | 0.3158 | 1,743.3369 | 0.202647 | -462.550729 | -462.539357 | -462.538413 | -462.588014 | 40.567 | COC(C)CC(O)CO | COC(C)CC(O)CO | true | CCC(C)CC(C)CC | 134.175 | 34.1806 | -0.2354 | 3 | 2 | |
5,649 | 5.60819 | 2.2453 | 1.60337 | 1.026 | 57.28 | -0.2225 | -0.0272 | 0.1954 | 701.1534 | 0.075427 | -397.415251 | -397.41023 | -397.409286 | -397.444275 | 19.772 | O1C=C2OC=NC2=C1 | c1nc2cocc2o1 | false | C1CC2CCCC2C1 | c1nc2cocc2o1 | 109.084 | 26.275 | 1.4208 | 3 | 0 |
600 | 6.43371 | 2.81399 | 2.21821 | 1.6946 | 56.27 | -0.2454 | 0.0378 | 0.2832 | 588.8624 | 0.107167 | -249.294409 | -249.287993 | -249.287049 | -249.324064 | 23.34 | CC1NC1C#C | C#CC1NC1C | false | CCC1CC1C | C1CN1 | 81.118 | 25.2187 | -0.0201 | 1 | 1 |
92,633 | 2.53046 | 1.64204 | 1.56717 | 2.4547 | 69.67 | -0.2417 | 0.0629 | 0.3046 | 969.2839 | 0.161729 | -460.174231 | -460.166585 | -460.165641 | -460.206622 | 29.815 | OC1CC2OCOC2C1 | OC1CC2OCOC2C1 | true | CC1CC2CCCC2C1 | C1CC2OCOC2C1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
110,367 | 4.44831 | 1.06952 | 1.04251 | 1.0709 | 82.73 | -0.2349 | 0.0949 | 0.3297 | 1,252.6654 | 0.184387 | -387.034526 | -387.026827 | -387.025883 | -387.066702 | 31.092 | COC1C2C1C1CC2C1 | COC1C2C3CC(C3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2CC1C1CC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
43,750 | 4.79647 | 0.95732 | 0.8934 | 0.7852 | 69.75 | -0.2653 | -0.0267 | 0.2386 | 1,251.6137 | 0.112205 | -416.801833 | -416.79389 | -416.792946 | -416.835135 | 29.061 | O=C1CC2(CC#N)CN12 | N#CCC12CC(=O)N1C2 | false | CCCC12CC(C)C1C2 | O=C1CC2CN12 | 122.127 | 29.291 | -0.11522 | 2 | 0 |
106,091 | 3.05863 | 1.36102 | 1.20865 | 2.6389 | 73.22 | -0.2195 | 0.0003 | 0.2199 | 1,081.1587 | 0.136722 | -417.939967 | -417.932109 | -417.931165 | -417.97262 | 29.939 | CNC12C3NC1C(=O)C23 | CNC12C3NC1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2NC3C1C23 | 124.143 | 30.9994 | -1.5025 | 3 | 2 |
131,498 | 3.75929 | 1.24782 | 1.05638 | 5.5417 | 68.9 | -0.251 | 0.009 | 0.26 | 1,111.9068 | 0.125466 | -434.048495 | -434.040694 | -434.03975 | -434.081532 | 28.751 | OC1CC1N1C=NN=C1 | OC1CC1n1cnnc1 | false | CC1CC1C1CCCC1 | c1nncn1C1CC1 | 125.131 | 29.6828 | -0.4162 | 4 | 1 |
43,030 | 2.90236 | 1.65125 | 1.21366 | 3.5198 | 77.7 | -0.2396 | -0.0015 | 0.2381 | 1,004.0759 | 0.111926 | -383.425269 | -383.417965 | -383.417021 | -383.456915 | 28.724 | O=C1C2CC3C2C13C#C | C#CC12C(=O)C3CC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2CC3C1C23 | 118.135 | 31.36 | 0.4546 | 1 | 0 |
131,877 | 5.75766 | 0.82235 | 0.75303 | 1.7637 | 63.47 | -0.2641 | -0.0317 | 0.2323 | 1,437.3129 | 0.113871 | -487.230819 | -487.222701 | -487.221757 | -487.264922 | 28.41 | OCCOC1=NNN=N1 | OCCOc1nn[nH]n1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 130.107 | 26.7585 | -1.4292 | 5 | 2 |
3,694 | 7.25879 | 2.26305 | 1.74392 | 3.0009 | 48.42 | -0.2451 | 0.0033 | 0.2484 | 666.3047 | 0.079198 | -376.622509 | -376.616399 | -376.615455 | -376.65244 | 21.51 | CC1=NNC(=O)O1 | Cc1n[nH]c(=O)o1 | false | CC1CCC(C)C1 | O=c1[nH]nco1 | 100.077 | 21.8607 | -0.32868 | 3 | 1 |
17,230 | 5.59 | 1.74883 | 1.59817 | 4.9027 | 62.89 | -0.2576 | -0.0075 | 0.2501 | 783.8643 | 0.096396 | -361.400343 | -361.394437 | -361.393493 | -361.430305 | 23.014 | N#CC12OC3CC1C23 | N#CC12OC3CC1C32 | false | CCC12CC3CC1C32 | C1C2OC3C1C23 | 107.112 | 24.814 | 0.29728 | 2 | 0 |
12,514 | 3.20128 | 1.78383 | 1.23998 | 1.1351 | 77.58 | -0.2309 | 0.0192 | 0.2501 | 1,028.2201 | 0.178366 | -349.011946 | -349.003969 | -349.003025 | -349.044329 | 30.499 | CC1=CCCCOC1 | CC1=CCCCOC1 | true | CC1CCCCCC1 | C1=CCOCCC1 | 112.172 | 33.81 | 1.7431 | 1 | 0 |
34,843 | 3.70563 | 1.27818 | 1.18661 | 0.7569 | 86.57 | -0.2328 | 0.0119 | 0.2447 | 1,105.7058 | 0.160889 | -348.718293 | -348.710784 | -348.70984 | -348.749846 | 30.935 | C#CC1C2CC1C=CC2 | C#CC1C2C=CCC1C2 | false | CCC1C2CCCC1C2 | C1=CC2CC(C1)C2 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
40,958 | 3.21175 | 1.23108 | 1.11174 | 1.2909 | 84.82 | -0.2406 | 0.0785 | 0.3191 | 1,211.6071 | 0.208484 | -388.293423 | -388.285282 | -388.284338 | -388.325882 | 32.988 | C1CC2(C1)CCOCC2 | C1CC2(C1)CCOCC2 | true | C1CCC2(CC1)CCC2 | C1CC2(C1)CCOCC2 | 126.199 | 36.337 | 1.9671 | 1 | 0 |
59,385 | 4.17035 | 0.76158 | 0.69856 | 3.6549 | 80.41 | -0.246 | -0.0225 | 0.2235 | 1,631.2754 | 0.180391 | -424.2258 | -424.215874 | -424.21493 | -424.261388 | 36.156 | CC(O)C1CC(C1)C=O | CC(O)C1CC(C=O)C1 | false | CCC1CC(C(C)C)C1 | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
129,269 | 5.95884 | 0.99733 | 0.85434 | 3.7031 | 60.96 | -0.2535 | -0.0419 | 0.2116 | 1,226.3585 | 0.077179 | -505.943316 | -505.935792 | -505.934848 | -505.976194 | 26.555 | N=C1ON=C(NC=O)O1 | N=c1onc(NC=O)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 129.075 | 24.3104 | -0.68463 | 5 | 2 |
78,834 | 2.52007 | 1.716 | 1.31787 | 1.6754 | 74.63 | -0.2428 | -0.0301 | 0.2128 | 1,010.7846 | 0.147624 | -401.894084 | -401.886219 | -401.885275 | -401.926638 | 29.737 | CC1C2C3C(C=O)C1N23 | CC1C2C(C=O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1N23 | 123.155 | 31.921 | -0.1138 | 2 | 0 |
9,619 | 3.42175 | 1.4459 | 1.2051 | 2.0301 | 67.75 | -0.243 | 0.0481 | 0.2911 | 1,015.7605 | 0.127781 | -383.682797 | -383.674126 | -383.673182 | -383.71564 | 32.321 | OCC1(O)CC1C#C | C#CC1CC1(O)CO | false | CCC1CC1(C)CC | C1CC1 | 112.128 | 28.9756 | -0.6371 | 2 | 2 |
106,615 | 2.25094 | 1.54088 | 1.14421 | 1.3883 | 85.16 | -0.2607 | 0.0751 | 0.3358 | 1,188.1528 | 0.207088 | -388.281506 | -388.272586 | -388.271642 | -388.314662 | 35.306 | CC1C2CC1(CO)CC2 | CC1C2CCC1(CO)C2 | false | CCC12CCC(C1)C2C | C1CC2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
64,859 | 3.56344 | 0.97497 | 0.87258 | 4.2605 | 76.41 | -0.2767 | 0.009 | 0.2857 | 1,308.5276 | 0.122477 | -400.714365 | -400.705525 | -400.704581 | -400.74801 | 33.057 | OC1(CC(C1)C#N)C#C | C#CC1(O)CC(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 121.139 | 32.1198 | 0.28428 | 2 | 1 |
40,261 | 2.86176 | 1.49576 | 1.14662 | 2.1659 | 80.5 | -0.2372 | 0.0214 | 0.2586 | 1,119.69 | 0.172403 | -403.143179 | -403.1351 | -403.134156 | -403.176028 | 31.634 | C1CC11CCCN=CO1 | C1=NCCCC2(CC2)O1 | false | C1CCCC2(CC1)CC2 | C1=NCCCC2(CC2)O1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
5,276 | 5.01203 | 1.62583 | 1.23697 | 2.8695 | 62.38 | -0.261 | -0.0631 | 0.1978 | 907.7086 | 0.095718 | -398.652504 | -398.645484 | -398.64454 | -398.684332 | 24.542 | CC(=O)C1=CN=CO1 | CC(=O)c1cnco1 | false | CC(C)C1CCCC1 | c1cocn1 | 111.1 | 26.5075 | 0.8772 | 3 | 0 |
108,911 | 3.36378 | 1.1208 | 0.97564 | 1.4188 | 84.94 | -0.2099 | 0.0264 | 0.2363 | 1,298.1712 | 0.182381 | -387.05834 | -387.049527 | -387.048583 | -387.091663 | 34.251 | CC12CC(C1)C(CO)=C2 | CC12C=C(CO)C(C1)C2 | false | CCC1CC2(C)CC1C2 | C1=CC2CC1C2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
98,658 | 4.29612 | 0.76532 | 0.73768 | 2.5206 | 87.29 | -0.237 | -0.0074 | 0.2296 | 1,690.4917 | 0.204033 | -388.314425 | -388.304057 | -388.303113 | -388.351238 | 37.486 | CCC(=O)C1CC(C)C1 | CCC(=O)C1CC(C)C1 | true | CCC(C)C1CC(C)C1 | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
110,792 | 2.66283 | 1.37036 | 1.16747 | 3.7723 | 67.29 | -0.2715 | 0.0027 | 0.2741 | 1,093.7456 | 0.136727 | -458.983204 | -458.975244 | -458.9743 | -459.016604 | 29.83 | OCC1C2CC(=O)OC12 | O=C1CC2C(CO)C2O1 | false | CCC1C2CC(C)CC12 | O=C1CC2CC2O1 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
118,451 | 2.20632 | 0.98539 | 0.7605 | 3.7191 | 72.8 | -0.2386 | 0.0263 | 0.2649 | 1,529.9306 | 0.168015 | -477.43464 | -477.423446 | -477.422502 | -477.471862 | 38.523 | COC(CCO)C(N)=O | COC(CCO)C(N)=O | true | CCCC(CC)C(C)C | 133.147 | 31.6942 | -1.1309 | 3 | 2 | |
125,211 | 3.6334 | 1.64326 | 1.13956 | 3.4306 | 64.77 | -0.2615 | -0.095 | 0.1665 | 965.1755 | 0.077006 | -468.73267 | -468.725732 | -468.724788 | -468.764493 | 25.165 | CC1=C2ON=NC2=NO1 | Cc1onc2nnoc12 | false | CC1CCC2CCCC12 | c1onc2nnoc12 | 125.087 | 26.602 | 0.51922 | 5 | 0 |
106,906 | 2.94695 | 1.25199 | 1.06265 | 4.1525 | 65.71 | -0.235 | -0.0338 | 0.2012 | 1,133.5183 | 0.122919 | -474.972126 | -474.963419 | -474.962475 | -475.00596 | 31.781 | OCC12NC1C(=O)C2O | O=C1C(O)C2(CO)NC12 | false | CCC12CC1C(C)C2C | O=C1CC2NC12 | 129.115 | 27.7543 | -2.3671 | 4 | 3 |
125,284 | 3.35511 | 1.27196 | 0.92761 | 4.405 | 76.74 | -0.2135 | -0.0771 | 0.1365 | 1,167.1375 | 0.088318 | -452.774127 | -452.766293 | -452.765349 | -452.806728 | 28.177 | CC1=CC2=C(ON=N2)O1 | Cc1cc2nnoc2o1 | false | CC1CC2CCCC2C1 | c1cc2nnoc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
132,485 | 3.28819 | 1.40388 | 0.98384 | 2.0509 | 53.11 | -0.271 | -0.0794 | 0.1916 | 1,014.4266 | 0.052885 | -557.858481 | -557.851865 | -557.850921 | -557.889967 | 24.02 | FC1=NC=C(F)C(=O)O1 | O=c1oc(F)ncc1F | false | CC1CCC(C)C(C)C1 | O=c1ccnco1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
51,152 | 3.10673 | 1.17082 | 0.94793 | 3.8221 | 70.41 | -0.2451 | -0.0318 | 0.2133 | 1,211.4999 | 0.122294 | -437.860749 | -437.852264 | -437.85132 | -437.89532 | 30.258 | O=CCC12NC1CC2=O | O=CCC12NC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2NC12 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
69,738 | 3.43151 | 1.58744 | 1.38033 | 1.9937 | 74.36 | -0.245 | 0.021 | 0.266 | 979.4898 | 0.149506 | -401.935206 | -401.928025 | -401.927081 | -401.966534 | 28.736 | CC12CC1C1N=COC21 | CC12CC1C1N=COC12 | false | CC12CC1C1CCCC12 | C1=NC2C3CC3C2O1 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
29,354 | 2.06261 | 1.87255 | 0.98351 | 0.395 | 78.38 | -0.1769 | 0.0192 | 0.1962 | 1,130.3585 | 0.112389 | -416.802082 | -416.793284 | -416.79234 | -416.834984 | 33.565 | NC1=COC(N)=C1C#C | C#Cc1c(N)coc1N | false | CCC1C(C)CCC1C | c1ccoc1 | 122.127 | 35.4678 | 0.4253 | 3 | 2 |
123,981 | 3.86442 | 1.66203 | 1.17054 | 1.8161 | 63.99 | -0.2405 | -0.0259 | 0.2145 | 942.6833 | 0.092167 | -452.736247 | -452.730076 | -452.729132 | -452.767067 | 23.591 | C1N=COC2=C1ON=C2 | C1=NCc2oncc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2oncc2O1 | 124.099 | 29.327 | 0.5953 | 4 | 0 |
127,224 | 3.06074 | 1.43113 | 0.98713 | 5.1848 | 84.2 | -0.2139 | -0.0468 | 0.1671 | 1,179.6023 | 0.136259 | -414.172984 | -414.164388 | -414.163444 | -414.20643 | 31.355 | CN1C=C(C)C(=N)N=N1 | Cc1cn(C)nnc1=N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nn1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
33,852 | 4.38566 | 1.28641 | 1.15007 | 3.2526 | 75.02 | -0.2438 | 0.0237 | 0.2674 | 1,058.6838 | 0.12437 | -400.667467 | -400.660193 | -400.659249 | -400.698936 | 29.194 | C#CC12CC3NC3C1O2 | C#CC12CC3NC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2NC2C2OC12 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
89,304 | 1.98819 | 1.84616 | 1.13677 | 1.522 | 75.5 | -0.2223 | 0.0643 | 0.2866 | 1,125.3158 | 0.170167 | -440.239067 | -440.230301 | -440.229357 | -440.272222 | 34.193 | CN1CC2(O)CC(O)C12 | CN1CC2(O)CC(O)C12 | true | CC1CC2(C)CC(C)C12 | C1CC2NCC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
18,441 | 2.98027 | 2.14763 | 1.63188 | 1.7584 | 69.9 | -0.2525 | 0.0363 | 0.2889 | 831.3719 | 0.130263 | -346.537722 | -346.530464 | -346.52952 | -346.568826 | 28.649 | OC1CC2C(C#C)C12 | C#CC1C2CC(O)C12 | false | CCC1C2CC(C)C12 | C1CC2CC12 | 108.14 | 29.9268 | 0.2464 | 1 | 1 |
110,646 | 2.48365 | 1.61572 | 1.21403 | 1.0722 | 71.98 | -0.2023 | 0.0662 | 0.2685 | 1,070.1584 | 0.145383 | -438.960551 | -438.951836 | -438.950891 | -438.994135 | 32.768 | COC1C2C3NC3C12O | COC1C2C3NC3C12O | true | CCC1C2C3CC3C12C | C1C2C1C1NC21 | 127.143 | 29.9485 | -1.2837 | 3 | 2 |
10,717 | 2.6557 | 2.16361 | 1.36857 | 2.6404 | 57.48 | -0.2455 | 0.0081 | 0.2535 | 886.949 | 0.118488 | -436.940248 | -436.932282 | -436.931338 | -436.972746 | 29.34 | NC(=O)C1(CO)CO1 | NC(=O)C1(CO)CO1 | true | CCC1(C(C)C)CC1 | C1CO1 | 117.104 | 24.9632 | -1.767 | 3 | 2 |
50,949 | 2.97891 | 0.85172 | 0.70906 | 2.248 | 80.68 | -0.2502 | -0.0282 | 0.2221 | 1,548.4059 | 0.131183 | -384.627806 | -384.617612 | -384.616667 | -384.664033 | 35.772 | O=CCC(CC#C)C#C | C#CCC(C#C)CC=O | false | CCCC(CC)CCC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
93,953 | 3.9987 | 0.93518 | 0.81825 | 1.8497 | 82.81 | -0.2394 | 0.0786 | 0.318 | 1,472.4772 | 0.195441 | -404.330093 | -404.321039 | -404.320095 | -404.36479 | 33.891 | CC1COC(C1)C1CN1 | CC1COC(C2CN2)C1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CN2)C1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
109,618 | 1.87435 | 1.36268 | 1.02545 | 1.6861 | 90.42 | -0.2196 | 0.0492 | 0.2689 | 1,330.6987 | 0.190317 | -367.155114 | -367.144208 | -367.143263 | -367.190749 | 40.1 | CCN1C(C)C1(C)C#C | C#CC1(C)C(C)N1CC | false | CCC1C(C)C1(C)CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
15,418 | 4.67855 | 0.8289 | 0.76386 | 1.2928 | 79.25 | -0.2609 | 0.0813 | 0.3421 | 1,559.5252 | 0.199295 | -350.191939 | -350.182116 | -350.181172 | -350.227162 | 35.28 | CCC1CC1CCO | CCC1CC1CCO | true | CCCC1CC1CC | C1CC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
99,896 | 2.284 | 1.30099 | 1.03161 | 4.0675 | 82.65 | -0.2621 | 0.0293 | 0.2914 | 1,273.4421 | 0.181807 | -383.267436 | -383.257314 | -383.25637 | -383.302266 | 37.582 | CCC(N)(C#N)C1CC1 | CCC(N)(C#N)C1CC1 | true | CCC(C)(CC)C1CC1 | C1CC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
128,728 | 2.64272 | 1.64077 | 1.01877 | 1.8423 | 73.83 | -0.2322 | -0.0418 | 0.1904 | 1,107.1903 | 0.113054 | -453.913283 | -453.905499 | -453.904555 | -453.945781 | 28.845 | COC1=NOC=CC1=N | COc1noccc1=N | false | CCC1CCCCC1C | N=c1cconc1 | 126.115 | 28.9097 | 0.16267 | 4 | 1 |
23,386 | 3.02158 | 1.22244 | 1.08866 | 1.4959 | 74.51 | -0.2302 | 0.0115 | 0.2416 | 1,169.7561 | 0.145858 | -438.994531 | -438.985641 | -438.984697 | -439.029236 | 32.523 | CC(=NO)C1C2COC12 | CC(=NO)C1C2COC21 | false | CCC(C)C1C2CCC21 | C1OC2CC12 | 127.143 | 31.6155 | 0.4813 | 3 | 1 |
127,648 | 3.24131 | 1.01058 | 0.82435 | 2.0153 | 78.54 | -0.2309 | 0.0229 | 0.2538 | 1,392.4578 | 0.160118 | -419.225147 | -419.215755 | -419.214811 | -419.260771 | 33.052 | CN1N=CC=C1CCO | Cn1nccc1CCO | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 33.9978 | -0.0451 | 3 | 1 |
30,043 | 2.48866 | 1.81842 | 1.06445 | 3.4024 | 80.07 | -0.2192 | -0.0471 | 0.1721 | 1,102.6526 | 0.136635 | -418.077218 | -418.068746 | -418.067801 | -418.110526 | 30.941 | CN1C=CN=C(C)C1=O | Cc1nccn(C)c1=O | false | CC1CCCC(C)C1C | O=c1cncc[nH]1 | 124.143 | 34.215 | 0.08872 | 3 | 0 |
9,618 | 4.87904 | 1.22413 | 1.13837 | 1.5971 | 66.24 | -0.2586 | 0.0229 | 0.2815 | 1,045.5772 | 0.130555 | -379.913014 | -379.904643 | -379.903698 | -379.945768 | 30.673 | NC1(CO)CC1C#N | N#CC1CC1(N)CO | false | CCC1CC1(C)CC | C1CC1 | 112.132 | 27.7242 | -0.78032 | 3 | 2 |
95,314 | 2.74576 | 1.76275 | 1.52374 | 1.1687 | 69.61 | -0.2418 | 0.0838 | 0.3257 | 957.3057 | 0.161462 | -460.168695 | -460.161289 | -460.160344 | -460.200266 | 29.429 | CC1OCC2COC1O2 | CC1OCC2COC1O2 | true | CC1CCC2CCC1C2 | C1OCC2OCC1O2 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
75,619 | 2.05853 | 1.67376 | 1.08059 | 1.6886 | 75.62 | -0.2386 | -0.0257 | 0.2129 | 1,162.1803 | 0.156439 | -423.017793 | -423.008438 | -423.007494 | -423.052023 | 34.214 | CC1C(=O)C(C)C11CO1 | CC1C(=O)C(C)C12CO2 | false | CC1C(C)C2(CC2)C1C | O=C1CC2(CO2)C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
21,314 | 7.30185 | 1.16907 | 1.05473 | 2.6375 | 59.86 | -0.2751 | -0.0308 | 0.2443 | 1,085.6971 | 0.107287 | -415.84114 | -415.833706 | -415.832762 | -415.874209 | 24.985 | COCC1=NC=NO1 | COCc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 114.104 | 25.011 | 0.216 | 4 | 0 |
21,379 | 5.67019 | 2.45435 | 1.71291 | 4.7734 | 56.14 | -0.2537 | -0.0105 | 0.2431 | 667.831 | 0.077156 | -389.768221 | -389.763148 | -389.762204 | -389.797278 | 19.432 | N1C=NN2N=CN=C12 | c1nc2[nH]cnn2n1 | false | C1CC2CCCC2C1 | c1nc2[nH]cnn2n1 | 109.092 | 25.1327 | -0.5476 | 4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.