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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
115,554 | 2.62509 | 1.14801 | 1.0924 | 4.6913 | 73.19 | -0.2764 | 0.0066 | 0.283 | 1,225.7481 | 0.145175 | -439.06658 | -439.056927 | -439.055982 | -439.10172 | 33.86 | COC1COC1(C)C#N | COC1COC1(C)C#N | true | CCC1CCC1(C)CC | C1COC1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
9,542 | 3.36985 | 1.58913 | 1.39569 | 3.3277 | 63.68 | -0.2488 | 0.0588 | 0.3076 | 955.2006 | 0.151929 | -422.051701 | -422.042859 | -422.041915 | -422.085057 | 32.271 | CC1(CO)OCC1O | CC1(CO)OCC1O | true | CCC1(C)CCC1C | C1COC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
118,997 | 2.65594 | 0.99789 | 0.92906 | 1.3584 | 88.92 | -0.2384 | 0.0795 | 0.3179 | 1,481.6498 | 0.228591 | -389.515741 | -389.505468 | -389.504524 | -389.551421 | 38.505 | CCCC1(C)CCCO1 | CCCC1(C)CCCO1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
4,387 | 3.82535 | 1.95156 | 1.30277 | 6.3928 | 67.53 | -0.2336 | -0.0533 | 0.1802 | 887.4296 | 0.109187 | -378.797983 | -378.791124 | -378.79018 | -378.829245 | 25.285 | CC1=CC=NC(=O)N1 | Cc1ccnc(=O)[nH]1 | false | CC1CCCC(C)C1 | O=c1nccc[nH]1 | 110.116 | 29.5947 | 0.07832 | 2 | 1 |
44,695 | 3.32743 | 1.40998 | 1.1717 | 5.6254 | 67.17 | -0.2479 | 0.0035 | 0.2514 | 1,030.5258 | 0.114025 | -453.976944 | -453.969538 | -453.968593 | -454.009699 | 27.605 | N=C1NC2CC(=O)OC12 | N=C1NC2CC(=O)OC12 | true | CC1CC2CC(C)C2C1 | N=C1NC2CC(=O)OC12 | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
100,091 | 3.26056 | 0.91989 | 0.86421 | 4.1655 | 78.69 | -0.2328 | 0.0376 | 0.2704 | 1,453.7252 | 0.191698 | -441.533935 | -441.522991 | -441.522047 | -441.569903 | 40.633 | CCC(C)(O)CC(N)=O | CCC(C)(O)CC(N)=O | true | CCC(C)(C)CC(C)C | 131.175 | 34.7262 | 0.0228 | 2 | 2 | |
58,510 | 2.5934 | 1.31022 | 1.20146 | 1.1355 | 84.67 | -0.2417 | 0.0691 | 0.3107 | 1,203.9755 | 0.204342 | -388.2669 | -388.257301 | -388.256357 | -388.300554 | 37.812 | CC(C)C1(O)CC2CC12 | CC(C)C1(O)CC2CC21 | false | CC(C)C1(C)CC2CC21 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
76,441 | 2.56669 | 1.1575 | 1.02381 | 3.4487 | 83.48 | -0.2406 | 0.0322 | 0.2729 | 1,308.5205 | 0.191922 | -404.37192 | -404.36119 | -404.360246 | -404.40761 | 38.796 | CC1C(C)C1(C)NC=O | CC1C(C)C1(C)NC=O | true | CCCC1(C)C(C)C1C | C1CC1 | 127.187 | 35.9327 | 0.7769 | 1 | 1 |
104,985 | 2.34078 | 1.2665 | 1.09102 | 1.6066 | 87.8 | -0.2574 | 0.0802 | 0.3376 | 1,315.0917 | 0.226241 | -389.48384 | -389.473001 | -389.472057 | -389.51921 | 41.578 | CCC1(CO1)C(C)(C)C | CCC1(C(C)(C)C)CO1 | false | CCC1(C(C)(C)C)CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
28,425 | 3.02903 | 1.29329 | 0.91751 | 1.4985 | 92.58 | -0.1939 | 0.0146 | 0.2085 | 1,302.9116 | 0.171792 | -366.096298 | -366.087092 | -366.086148 | -366.130523 | 35.041 | CC1=CC=C(C)C(N)=C1 | Cc1ccc(C)c(N)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 121.183 | 40.3284 | 1.88564 | 1 | 1 |
103,452 | 2.5385 | 1.57766 | 1.31553 | 0.8817 | 83.71 | -0.216 | 0.0249 | 0.2409 | 1,091.3083 | 0.182031 | -387.080164 | -387.071293 | -387.070348 | -387.113274 | 34.214 | COC1(C)C2CC=CC12 | COC1(C)C2C=CCC21 | false | CCC1(C)C2CCCC21 | C1=CC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
12,676 | 2.87718 | 2.18973 | 1.42768 | 4.9393 | 64.63 | -0.2434 | 0.0604 | 0.3039 | 898.7835 | 0.142841 | -401.056892 | -401.048754 | -401.047809 | -401.08981 | 28.784 | CC1COC(=O)N1C | CC1COC(=O)N1C | true | CC1CCC(C)C1C | O=C1NCCO1 | 115.132 | 28.573 | 0.4569 | 2 | 0 |
55,787 | 4.38997 | 0.93056 | 0.78653 | 3.3527 | 81.95 | -0.2011 | 0.026 | 0.2271 | 1,444.9134 | 0.161258 | -419.269242 | -419.260353 | -419.259408 | -419.303481 | 33.286 | NC(=O)NC1=CCCC1 | NC(=O)NC1=CCCC1 | true | CC(C)CC1CCCC1 | C1=CCCC1 | 126.159 | 34.6531 | 0.7225 | 1 | 2 |
38,086 | 2.59027 | 2.31341 | 1.54912 | 0.136 | 83.04 | -0.2253 | 0.0072 | 0.2324 | 901.7616 | 0.163633 | -348.765126 | -348.758876 | -348.757932 | -348.795376 | 27.056 | C1C2C=CC3C=CC1C23 | C1=CC2CC3C=CC1C23 | false | C1CC2CC3CCC1C23 | C1=CC2CC3C=CC1C23 | 118.179 | 36.857 | 1.9945 | 0 | 0 |
84,918 | 2.19923 | 1.82276 | 1.28595 | 1.4946 | 83.51 | -0.2439 | 0.0093 | 0.2532 | 1,073.0385 | 0.184802 | -387.082517 | -387.074324 | -387.07338 | -387.114722 | 33.017 | OC1C=CCCC2CC12 | OC1C=CCCC2CC12 | true | CC1CCCCC2CC12 | C1=CCC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
97,044 | 4.22523 | 1.0571 | 0.89205 | 1.8407 | 72.6 | -0.2479 | 0.011 | 0.2589 | 1,281.9 | 0.136542 | -455.182957 | -455.174176 | -455.173231 | -455.217448 | 31.158 | CN=C1CNC(=O)CO1 | CN=C1CNC(=O)CO1 | true | CCC1CCC(C)CC1 | N=C1CNC(=O)CO1 | 128.131 | 32.3207 | -0.8389 | 3 | 1 |
58,001 | 3.96587 | 0.77578 | 0.72013 | 4.7917 | 78.79 | -0.2461 | -0.0276 | 0.2186 | 1,638.6159 | 0.167815 | -440.300909 | -440.290322 | -440.289378 | -440.33778 | 36.781 | CC(C)C(=O)COC=N | CC(C)C(=O)COC=N | true | CCCCC(C)C(C)C | 129.159 | 34.5807 | 0.83517 | 3 | 1 | |
130,630 | 3.2586 | 1.29391 | 0.93154 | 1.5694 | 69.09 | -0.2493 | -0.0801 | 0.1692 | 1,118.5272 | 0.078176 | -468.857899 | -468.850495 | -468.849551 | -468.890362 | 26.511 | O=C1CC2=C(N1)ON=N2 | O=C1Cc2nnoc2N1 | false | CC1CC2CCCC2C1 | O=C1Cc2nnoc2N1 | 125.087 | 26.6317 | -0.4358 | 4 | 1 |
58,806 | 3.41423 | 1.02804 | 0.96635 | 2.2418 | 82.21 | -0.2468 | 0.0695 | 0.3163 | 1,356.7554 | 0.193201 | -404.312764 | -404.303031 | -404.302087 | -404.347138 | 36.912 | CC(O)C12CC(C)C1N2 | CC1CC2(C(C)O)NC12 | false | CC1CC2(C(C)C)CC12 | C1CC2NC12 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
42,438 | 4.65273 | 0.73425 | 0.65256 | 4.6561 | 75.01 | -0.2652 | -0.0116 | 0.2536 | 1,642.0785 | 0.13499 | -418.023666 | -418.014346 | -418.013402 | -418.059898 | 31.912 | O=C(CCC#N)N1CC1 | N#CCCC(=O)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 124.143 | 31.427 | 0.13238 | 2 | 0 |
72,812 | 2.61572 | 1.59974 | 1.27057 | 2.2066 | 74.68 | -0.2372 | -0.0269 | 0.2103 | 1,055.5809 | 0.158755 | -423.044534 | -423.036324 | -423.03538 | -423.077416 | 31.653 | CC12CCC1C(=O)CO2 | CC12CCC1C(=O)CO2 | true | CC1CCC2(C)CCC12 | O=C1COC2CCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
49,398 | 2.63197 | 2.05918 | 1.42595 | 6.0505 | 65.25 | -0.2485 | -0.0439 | 0.2046 | 882.4237 | 0.099916 | -436.628443 | -436.621388 | -436.620444 | -436.660431 | 26.325 | O=CC1C2C3C2C(=O)N13 | O=CC1C2C3C(=O)N1C32 | false | CCC1C2C(C)C3C1C23 | O=C1C2C3CN1C32 | 123.111 | 27.466 | -0.9757 | 2 | 0 |
128,418 | 4.32628 | 0.87202 | 0.79012 | 14.8116 | 80.16 | -0.1697 | -0.0217 | 0.148 | 1,438.1093 | 0.124301 | -471.161129 | -471.152152 | -471.151208 | -471.196623 | 30.96 | C[NH2+]CC1=N[N-]C(=O)O1 | C[NH2+]Cc1n[n-]c(=O)o1 | false | CCCC1CCC(C)C1 | O=c1[n-]nco1 | 129.119 | 27.6464 | -2.3148 | 3 | 1 |
113,965 | 5.35937 | 0.66799 | 0.64278 | 2.0972 | 72.75 | -0.265 | 0.0736 | 0.3386 | 1,733.221 | 0.157528 | -460.106851 | -460.097429 | -460.096484 | -460.142681 | 33.394 | OCC1OC1CC1CO1 | OCC1OC1CC1CO1 | true | CCC1CC1CC1CC1 | C1OC1CC1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
38,404 | 4.22305 | 1.31151 | 1.2046 | 2.6384 | 75.08 | -0.2312 | 0.0792 | 0.3103 | 1,051.7212 | 0.148456 | -401.852463 | -401.845365 | -401.84442 | -401.883954 | 28.697 | C1C2NC2C11CC2OC12 | C1C2NC2C12CC1OC12 | false | C1C2CC3(CC4CC43)C12 | C1C2NC2C12CC1OC12 | 123.155 | 31.0397 | -0.112 | 2 | 1 |
108,854 | 2.06614 | 1.25971 | 0.84292 | 1.5043 | 89.03 | -0.223 | 0.0348 | 0.2578 | 1,451.1877 | 0.204922 | -388.309037 | -388.298894 | -388.29795 | -388.344071 | 37.799 | CC1CC(C)C(CO)=C1 | CC1C=C(CO)C(C)C1 | false | CCC1CC(C)CC1C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
90,323 | 2.5582 | 1.72409 | 1.25388 | 1.9883 | 76.2 | -0.2309 | 0.0225 | 0.2534 | 1,042.054 | 0.160806 | -419.18247 | -419.174301 | -419.173357 | -419.215033 | 31.958 | CC1NC2=NCC(O)C12 | CC1NC2=NCC(O)C21 | false | CC1CCC2CC(C)C12 | C1CC2CNC2=N1 | 126.159 | 34.3965 | -0.6327 | 3 | 2 |
106,852 | 2.57747 | 1.31744 | 1.01172 | 4.3577 | 78.19 | -0.2695 | -0.0003 | 0.2692 | 1,220.7378 | 0.146448 | -401.935612 | -401.926768 | -401.925823 | -401.969512 | 32.581 | CCC12CCC1(O2)C#N | CCC12CCC1(C#N)O2 | false | CCC12CCC1(CC)C2 | C1CC2OC12 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
28,513 | 3.14407 | 1.31942 | 0.93143 | 2.5656 | 82.27 | -0.1666 | 0.0185 | 0.1852 | 1,208.4918 | 0.137833 | -418.072267 | -418.06376 | -418.062816 | -418.104605 | 33.679 | NC1=CC=C(N)C(O)=C1 | Nc1ccc(N)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 124.143 | 36.9316 | 0.5566 | 3 | 3 |
58,021 | 1.90631 | 1.52533 | 0.91224 | 1.887 | 76.5 | -0.269 | 0.0008 | 0.2697 | 1,289.6063 | 0.157629 | -419.265725 | -419.255452 | -419.254508 | -419.301794 | 37.028 | CC(C)C(C#N)C(N)=O | CC(C)C(C#N)C(N)=O | true | CCC(C(C)C)C(C)C | 126.159 | 33.1354 | 0.26748 | 2 | 1 | |
69,802 | 2.65721 | 1.92216 | 1.31325 | 3.3762 | 68.4 | -0.2327 | -0.038 | 0.1947 | 945.9387 | 0.124992 | -437.857972 | -437.850705 | -437.849761 | -437.889415 | 29.095 | OC12CC1C1NC1C2=O | O=C1C2NC2C2CC12O | false | CC1C2CC2C2CC12C | O=C1C2CC2C2NC12 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
113,883 | 2.71792 | 1.19374 | 1.02389 | 1.9798 | 77.06 | -0.2207 | -0.0295 | 0.1912 | 1,262.5604 | 0.168826 | -440.256843 | -440.247136 | -440.246191 | -440.291888 | 35.498 | CC(=O)CN1CC1CO | CC(=O)CN1CC1CO | true | CCC1CC1CC(C)C | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
102,403 | 1.99548 | 1.34661 | 1.18175 | 1.3047 | 67.82 | -0.2498 | -0.0489 | 0.201 | 1,176.8718 | 0.155731 | -497.2806 | -497.270105 | -497.26916 | -497.31629 | 36.972 | COC(CO)(CO)C=O | COC(C=O)(CO)CO | false | CCC(CC)(CC)CC | 134.131 | 29.9756 | -1.4449 | 4 | 2 | |
17,348 | 4.18522 | 1.2352 | 1.06203 | 1.7292 | 76.34 | -0.2508 | 0.0867 | 0.3374 | 1,184.2698 | 0.175727 | -348.977576 | -348.968736 | -348.967792 | -349.01148 | 32.512 | CC1CC1C1OC1C | CC1CC1C1OC1C | true | CC1CC1C1CC1C | C1CC1C1CO1 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
79,144 | 2.65064 | 1.7191 | 1.2717 | 1.533 | 73.89 | -0.2292 | 0.074 | 0.3032 | 1,030.1524 | 0.159886 | -422.991401 | -422.983709 | -422.982765 | -423.023201 | 30.949 | CC1OC2C3C2C1C3O | CC1OC2C3C(O)C1C23 | false | CC1CC2C3C(C)C1C23 | C1OC2C3CC1C32 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
69,314 | 3.00969 | 1.33885 | 1.26942 | 2.7082 | 79.91 | -0.2309 | 0.0076 | 0.2384 | 1,117.5577 | 0.170359 | -403.138999 | -403.130278 | -403.129334 | -403.171563 | 34.8 | CC12NC1C(C)(O)C=C2 | CC1(O)C=CC2(C)NC12 | false | CC1(C)CCC2(C)CC12 | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
28,549 | 2.32331 | 1.73332 | 1.00503 | 2.2896 | 83.08 | -0.2098 | -0.0309 | 0.1789 | 1,165.3174 | 0.1477 | -402.020179 | -402.011491 | -402.010547 | -402.053224 | 32.395 | CC1=CC=C(C)N1C=O | Cc1ccc(C)n1C=O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 123.155 | 36.0545 | 1.14324 | 2 | 0 |
25,043 | 5.62016 | 1.03656 | 0.87515 | 2.4168 | 85.33 | -0.216 | -0.0574 | 0.1586 | 1,236.363 | 0.101218 | -399.549722 | -399.542173 | -399.541229 | -399.581809 | 28.923 | N=C1OC=C(C=C1)C#C | C#Cc1ccc(=N)oc1 | false | CCC1CCC(C)CC1 | N=c1cccco1 | 119.123 | 32.4977 | 0.74037 | 2 | 1 |
47,119 | 3.30237 | 1.26351 | 0.93358 | 2.8254 | 79.84 | -0.2166 | -0.0328 | 0.1837 | 1,187.708 | 0.113096 | -416.79669 | -416.788635 | -416.787691 | -416.829476 | 30.396 | N=C1NC(=CCO1)C#C | C#CC1=CCOC(=N)N1 | false | CCC1CCCC(C)C1 | N=C1NC=CCO1 | 122.127 | 33.7304 | 0.05807 | 2 | 2 |
105,715 | 2.35923 | 1.41422 | 1.16391 | 3.2749 | 81.45 | -0.2378 | -0.0065 | 0.2313 | 1,162.4423 | 0.159729 | -382.087215 | -382.078225 | -382.07728 | -382.120943 | 33.486 | CCC1(NCC=C1)C#N | CCC1(C#N)C=CCN1 | false | CCC1(CC)CCCC1 | C1=CCNC1 | 122.171 | 35.7777 | 0.81818 | 2 | 1 |
38,252 | 3.20872 | 1.78059 | 1.45813 | 1.134 | 74.11 | -0.2468 | 0.0906 | 0.3373 | 940.1728 | 0.162639 | -423.002937 | -422.996302 | -422.995358 | -423.033834 | 27.616 | C1C2CC11OCOC1C2 | C1OC2CC3CC2(C3)O1 | false | C1CC2CC3CC2(C1)C3 | C1OC2CC3CC2(C3)O1 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
73,528 | 2.44043 | 2.05394 | 1.33495 | 0.7843 | 88.49 | -0.2186 | -0.0001 | 0.2185 | 1,021.6704 | 0.184216 | -349.898079 | -349.890585 | -349.889641 | -349.929269 | 31.709 | CC12CCC=C3CC1C23 | CC12CCC=C3CC1C32 | false | CC12CCCC3CC1C32 | C1=C2CC3C(CC1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
60,066 | 2.90869 | 1.01095 | 0.96342 | 2.3653 | 81.51 | -0.2467 | 0.051 | 0.2978 | 1,391.7457 | 0.204464 | -425.420139 | -425.410163 | -425.409219 | -425.454883 | 38.402 | CC(O)CC1(O)CCC1 | CC(O)CC1(O)CCC1 | true | CC(C)CC1(C)CCC1 | C1CCC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
46,425 | 3.85977 | 0.8911 | 0.77306 | 5.2887 | 67.53 | -0.2561 | -0.0055 | 0.2506 | 1,400.2043 | 0.112093 | -453.953265 | -453.944589 | -453.943644 | -453.98794 | 29.903 | O=C1NCC1OCC#N | N#CCOC1CNC1=O | false | CCCCC1CCC1C | O=C1CCN1 | 126.115 | 28.3627 | -0.97502 | 3 | 1 |
77,043 | 3.20447 | 1.03148 | 0.84163 | 2.4063 | 79.56 | -0.2601 | 0.0245 | 0.2846 | 1,368.8799 | 0.145804 | -401.919158 | -401.90985 | -401.908906 | -401.953772 | 33.966 | CC1C(CC#C)OC1=N | C#CCC1OC(=N)C1C | false | CCCC1CC(C)C1C | N=C1CCO1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
105,369 | 3.0656 | 0.97201 | 0.87593 | 1.7618 | 82.48 | -0.2384 | 0.0807 | 0.3191 | 1,448.3508 | 0.192766 | -404.296918 | -404.287236 | -404.286292 | -404.332124 | 35.825 | CCC1(CN2CC2)CO1 | CCC1(CN2CC2)CO1 | true | CCC1(CC2CC2)CC1 | C1OC1CN1CC1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
105,316 | 2.35355 | 1.55717 | 1.16093 | 1.5883 | 81.02 | -0.2413 | 0.028 | 0.2692 | 1,135.6557 | 0.156899 | -385.812548 | -385.803648 | -385.802704 | -385.845806 | 34.345 | CCC1(OC2CC12)C#C | C#CC1(CC)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
12,848 | 2.99339 | 2.45334 | 1.79508 | 2.3964 | 65.21 | -0.247 | 0.0038 | 0.2508 | 778.3266 | 0.131389 | -383.728636 | -383.721927 | -383.720983 | -383.759203 | 26.453 | OC12COC1CC=C2 | OC12C=CCC1OC2 | false | CC12CCCC1CC2 | C1=CC2COC2C1 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
71,577 | 3.03185 | 1.46077 | 1.45994 | 1.3143 | 81.91 | -0.2509 | 0.0803 | 0.3312 | 1,038.0854 | 0.183645 | -387.06805 | -387.060332 | -387.059388 | -387.099422 | 32.628 | CC12CC3C1CC3(O)C2 | CC12CC3C1CC3(O)C2 | true | CC12CC3C1CC3(C)C2 | C1C2CC3C1CC23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
129,855 | 5.36094 | 1.24981 | 1.01624 | 3.8944 | 75.85 | -0.1793 | 0.0248 | 0.2041 | 1,094.9056 | 0.117113 | -413.01241 | -413.005159 | -413.004215 | -413.043658 | 28.551 | NC1=CC2=C(N1)C=NN2 | Nc1cc2[nH]ncc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2[nH]ncc2[nH]1 | 122.131 | 34.8568 | 0.4732 | 2 | 3 |
40,616 | 3.74495 | 1.30788 | 1.18279 | 2.9639 | 70.54 | -0.2365 | 0.047 | 0.2835 | 1,061.0068 | 0.135183 | -421.706987 | -421.699699 | -421.698755 | -421.739446 | 28.453 | C1OC1C1C2C3OC3C12 | C1OC1C1C2C3OC3C12 | true | C1CC1C1C2C3CC3C12 | C1OC1C1C2C3OC3C12 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
131,091 | 4.90698 | 0.88826 | 0.79736 | 3.5218 | 57.8 | -0.2994 | -0.0902 | 0.2092 | 1,313.9522 | 0.076045 | -505.894145 | -505.886474 | -505.88553 | -505.928348 | 25.55 | O=COCC1=NON=N1 | O=COCc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 129.075 | 22.946 | -0.8624 | 6 | 0 |
98,200 | 2.74606 | 1.04695 | 0.98569 | 3.4855 | 71.94 | -0.2464 | 0.005 | 0.2514 | 1,326.4489 | 0.168996 | -477.446749 | -477.436079 | -477.435135 | -477.48343 | 38.021 | COC(=O)C(C)(N)CO | COC(=O)C(C)(N)CO | true | CCC(C)C(C)(C)CC | 133.147 | 31.6942 | -1.1309 | 4 | 2 | |
116,060 | 3.08877 | 1.11991 | 0.86912 | 3.3828 | 76.71 | -0.2381 | 0.0231 | 0.2611 | 1,326.7541 | 0.172185 | -440.283029 | -440.27406 | -440.273116 | -440.317168 | 33.05 | OCC1CCN=COC1 | OCC1CCN=COC1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
23,918 | 3.42221 | 1.62002 | 1.44664 | 2.2977 | 47.28 | -0.2883 | 0.0712 | 0.3595 | 866.2175 | 0.09072 | -530.087946 | -530.080345 | -530.079401 | -530.120645 | 26.876 | CC1OC1C(F)(F)F | CC1OC1C(F)(F)F | true | CC1CC1C(C)(C)C | C1CO1 | 126.077 | 20.39 | 1.336 | 1 | 0 |
70,116 | 2.47381 | 1.50112 | 1.1418 | 2.9424 | 81.18 | -0.2401 | -0.0246 | 0.2154 | 1,123.7033 | 0.15877 | -385.899655 | -385.891241 | -385.890297 | -385.93301 | 32.123 | CC12CC1C=CC2C=O | CC12CC1C=CC2C=O | true | CCC1CCC2CC12C | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
3,570 | 5.39413 | 2.9941 | 2.78965 | 3.0039 | 55.96 | -0.2296 | 0.0639 | 0.2935 | 554.0052 | 0.115414 | -324.485913 | -324.480807 | -324.479863 | -324.51449 | 20.615 | C1OC2C3NC3C12 | C1OC2C1C1NC12 | false | C1CC2C1C1CC21 | C1OC2C1C1NC12 | 97.117 | 23.9417 | -0.6446 | 2 | 1 |
122,509 | 4.4069 | 0.53463 | 0.50828 | 1.3755 | 90.63 | -0.2608 | 0.0808 | 0.3417 | 2,258.3108 | 0.227463 | -389.480244 | -389.468992 | -389.468048 | -389.517973 | 40.226 | CCC1CC1CCCO | CCC1CC1CCCO | true | CCCCC1CC1CC | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
82,818 | 2.2241 | 1.94694 | 1.44679 | 1.1905 | 81.02 | -0.239 | 0.0773 | 0.3164 | 1,013.9133 | 0.182997 | -387.05506 | -387.046892 | -387.045948 | -387.087164 | 32.991 | CC1C2CC3CC1(O)C23 | CC1C2CC3CC1(O)C32 | false | CC1C2CC3CC1(C)C32 | C1C2CC3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
22,993 | 2.64386 | 1.1161 | 0.82463 | 1.0319 | 83.46 | -0.2295 | 0.003 | 0.2325 | 1,425.8243 | 0.180979 | -420.346838 | -420.336854 | -420.33591 | -420.381748 | 36.971 | CC(C)C1NCC1=NO | CC(C)C1NCC1=NO | true | CCC1CCC1C(C)C | N=C1CNC1 | 128.175 | 35.8502 | 0.4444 | 3 | 2 |
12,828 | 3.30733 | 2.01593 | 1.58243 | 2.0959 | 67.29 | -0.2374 | 0.0794 | 0.3168 | 860.9429 | 0.154704 | -384.926091 | -384.91883 | -384.917886 | -384.957128 | 28.944 | OC12CC1OCCC2 | OC12CCCOC1C2 | false | CC12CCCCC1C2 | C1COC2CC2C1 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
51,315 | 3.69176 | 1.08821 | 0.86899 | 3.9849 | 79.13 | -0.221 | -0.0055 | 0.2156 | 1,301.5717 | 0.149246 | -439.116694 | -439.108459 | -439.107515 | -439.150098 | 30.724 | O=CNC1=CCCOC1 | O=CNC1=CCCOC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 127.143 | 32.7187 | 0.0366 | 2 | 1 |
75,351 | 3.381 | 1.35837 | 1.06149 | 2.077 | 76.51 | -0.233 | 0.0266 | 0.2596 | 1,152.1144 | 0.161241 | -419.190164 | -419.182056 | -419.181112 | -419.222746 | 31.229 | CC1=NCC2NC2CO1 | CC1=NCC2NC2CO1 | true | CC1CCC2CC2CC1 | C1=NCC2NC2CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
91,425 | 2.44416 | 1.71055 | 1.32482 | 2.7108 | 76.72 | -0.2472 | 0.059 | 0.3062 | 1,042.4461 | 0.185238 | -424.219601 | -424.211755 | -424.210811 | -424.251495 | 32.458 | OC1CC2CC(C2)C1O | OC1CC2CC(C2)C1O | true | CC1CC2CC(C2)C1C | C1CC2CC(C1)C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
44,453 | 4.15558 | 1.45436 | 1.32893 | 4.0048 | 74.45 | -0.2471 | 0.0291 | 0.2762 | 978.6698 | 0.138714 | -417.93059 | -417.924088 | -417.923144 | -417.961346 | 27.062 | N=C1CC23CC(N2)C3O1 | N=C1CC23CC(N2)C3O1 | true | CC1CC2C3CC2(C1)C3 | N=C1CC23CC(N2)C3O1 | 124.143 | 31.4884 | -0.13313 | 3 | 2 |
57,389 | 2.66573 | 1.31246 | 1.20877 | 1.3553 | 84.99 | -0.248 | 0.0668 | 0.3148 | 1,193.5017 | 0.204299 | -388.270457 | -388.260827 | -388.259883 | -388.30423 | 37.992 | CC(C)(O)C12CC1CC2 | CC(C)(O)C12CCC1C2 | false | CC(C)(C)C12CCC1C2 | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
6,255 | 3.99771 | 1.40794 | 1.04123 | 2.1899 | 53.73 | -0.2733 | -0.1022 | 0.1711 | 1,016.0387 | 0.08327 | -451.876831 | -451.869017 | -451.868073 | -451.909586 | 27.006 | NC(=O)NC(=O)C=O | NC(=O)NC(=O)C=O | true | CCC(C)CC(C)C | 116.076 | 23.7901 | -1.6198 | 3 | 2 | |
119,605 | 3.83242 | 0.93143 | 0.85239 | 1.1889 | 85.81 | -0.2241 | 0.0862 | 0.3103 | 1,490.3614 | 0.206277 | -388.292225 | -388.283015 | -388.282071 | -388.326435 | 35.233 | CCCC12CC1CCO2 | CCCC12CC1CCO2 | true | CCCC12CCCC1C2 | C1CC2CC2O1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
34,647 | 3.31222 | 1.1794 | 0.91594 | 4.6795 | 85.39 | -0.2568 | -0.0352 | 0.2216 | 1,254.6307 | 0.149543 | -364.841748 | -364.833596 | -364.832652 | -364.874833 | 30.816 | N#CC1=CCCC=CC1 | N#CC1=CCCC=CC1 | true | CCC1CCCCCC1 | C1=CCCC=CC1 | 119.167 | 36.687 | 2.17648 | 1 | 0 |
16,628 | 3.03151 | 2.29227 | 1.53162 | 1.8404 | 67.15 | -0.2285 | -0.025 | 0.2035 | 850.0809 | 0.142749 | -363.86551 | -363.858287 | -363.857343 | -363.896918 | 27.635 | CC1C2CN2CC1=O | CC1C(=O)CN2CC12 | false | CC1CC2CC2C1C | O=C1CC2CN2C1 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
12,393 | 3.00019 | 2.18433 | 1.35017 | 1.9335 | 60.74 | -0.2377 | -0.0328 | 0.2048 | 891.7779 | 0.130192 | -420.890041 | -420.88251 | -420.881565 | -420.922144 | 27.55 | CC1OCOCC1=O | CC1OCOCC1=O | true | CC1CCCCC1C | O=C1COCOC1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
70,444 | 2.94963 | 1.21862 | 1.01411 | 3.172 | 79.35 | -0.225 | 0.0731 | 0.2981 | 1,236.952 | 0.170799 | -403.082658 | -403.0741 | -403.073156 | -403.116082 | 32.646 | CC12NC1CC2C1CO1 | CC12NC1CC2C1CO1 | true | CC12CC1CC2C1CC1 | C1OC1C1CC2NC21 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
117,399 | 6.621 | 0.58654 | 0.54428 | 1.6097 | 81.42 | -0.2456 | 0.0036 | 0.2491 | 2,054.5419 | 0.15751 | -456.398833 | -456.388395 | -456.387451 | -456.43564 | 35.571 | CCOC(=O)NC=NC | CCOC(=O)NC=NC | true | CCCCC(C)CCC | 130.147 | 34.5737 | 0.3906 | 3 | 1 | |
44,063 | 3.23861 | 1.70208 | 1.51806 | 3.6918 | 71.04 | -0.25 | 0.0183 | 0.2683 | 904.9442 | 0.12551 | -437.777755 | -437.771321 | -437.770377 | -437.808313 | 26.748 | N=C1OC23COC2C1C3 | N=C1OC23COC2C1C3 | true | CC1CC23CCC2C1C3 | N=C1OC23COC2C1C3 | 125.127 | 29.3897 | 0.15137 | 3 | 1 |
22,005 | 4.25887 | 1.02882 | 0.83296 | 2.0585 | 84.45 | -0.191 | -0.0136 | 0.1775 | 1,328.1189 | 0.136272 | -418.010397 | -418.001645 | -418.000701 | -418.044422 | 32.376 | CC(=NO)C1=CC=CN1 | CC(=NO)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 124.143 | 34.7902 | 1.2129 | 2 | 2 |
117,999 | 3.30023 | 0.76896 | 0.65823 | 1.3349 | 88.7 | -0.2629 | 0.0327 | 0.2956 | 1,766.9667 | 0.202086 | -388.262433 | -388.250948 | -388.250004 | -388.29952 | 41.53 | CCCC(C)C(O)C#C | C#CC(O)C(C)CCC | false | CCCC(C)C(C)CC | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
43,491 | 2.24999 | 1.82107 | 1.14099 | 2.6248 | 72.01 | -0.2379 | -0.0437 | 0.1942 | 1,055.8237 | 0.136123 | -421.862814 | -421.855077 | -421.854133 | -421.896078 | 29.104 | O=C1CC(=O)C2CCC12 | O=C1CC(=O)C2CCC12 | true | CC1CC(C)C2CCC12 | O=C1CC(=O)C2CCC12 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
110,973 | 2.34124 | 1.23248 | 1.08337 | 1.5057 | 78.75 | -0.2419 | 0.0645 | 0.3064 | 1,261.4461 | 0.181407 | -424.175028 | -424.165619 | -424.164674 | -424.209007 | 36.081 | CCC1C2CC1(O)C2O | CCC1C2CC1(O)C2O | true | CCC1C2CC1(C)C2C | C1C2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
75,879 | 2.29755 | 1.92497 | 1.08201 | 5.5524 | 66.55 | -0.2482 | -0.0682 | 0.18 | 1,022.6555 | 0.101675 | -473.882398 | -473.87489 | -473.873946 | -473.914481 | 28.466 | OC1C(=O)NC=CC1=O | O=C1C=CNC(=O)C1O | false | CC1CCCC(C)C1C | O=C1C=CNC(=O)C1 | 127.099 | 28.2965 | -1.4401 | 3 | 2 |
130,987 | 4.29134 | 0.96634 | 0.83792 | 2.2065 | 67.77 | -0.2274 | -0.045 | 0.1824 | 1,303.3348 | 0.112722 | -453.953006 | -453.944897 | -453.943952 | -453.987091 | 28.741 | O=CCOC1=CC=NN1 | O=CCOc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.115 | 30.1467 | -0.0126 | 3 | 1 |
91,234 | 3.24181 | 1.24549 | 1.06998 | 2.4675 | 78.67 | -0.2266 | -0.0246 | 0.202 | 1,191.6856 | 0.17173 | -403.157234 | -403.149053 | -403.148109 | -403.190116 | 31.726 | CC1CC2N(CC2=O)C1 | CC1CC2C(=O)CN2C1 | false | CC1CC2CC(C)C2C1 | O=C1CN2CCCC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
115,900 | 3.2375 | 1.31926 | 1.18069 | 1.1831 | 77.69 | -0.2337 | 0.0855 | 0.3192 | 1,151.371 | 0.183875 | -424.212724 | -424.204551 | -424.203607 | -424.245449 | 31.965 | CCC1OCC2CC1O2 | CCC1OCC2CC1O2 | true | CCC1CCC2CC1C2 | C1OCC2CC1O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
108,157 | 3.33497 | 1.50547 | 1.26311 | 1.5224 | 82.2 | -0.2118 | -0.0292 | 0.1826 | 1,047.6956 | 0.158703 | -385.774234 | -385.766445 | -385.765501 | -385.806333 | 30.886 | COC12CC=C3CC1C23 | COC12CC=C3CC1C32 | false | CCC12CCC3CC1C32 | C1=C2CC3C(C1)C23 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
25,504 | 4.24135 | 1.11925 | 0.88556 | 3.2721 | 82.74 | -0.2244 | -0.0153 | 0.2091 | 1,243.0896 | 0.127374 | -400.845051 | -400.837687 | -400.836743 | -400.877342 | 28.149 | O=CNC1=CC=CC=C1 | O=CNc1ccccc1 | false | CCCC1CCCCC1 | c1ccccc1 | 121.139 | 36.1287 | 1.2549 | 1 | 1 |
62,795 | 2.2602 | 1.7898 | 1.55317 | 2.7411 | 74.37 | -0.2282 | -0.0185 | 0.2097 | 985.9269 | 0.158719 | -423.023875 | -423.015588 | -423.014644 | -423.05623 | 32.268 | CC1(C)C2CC(O2)C1=O | CC1(C)C(=O)C2CC1O2 | false | CC1C2CC(C2)C1(C)C | O=C1CC2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
116,324 | 3.05864 | 1.28852 | 1.0098 | 1.7668 | 78.28 | -0.248 | 0.0834 | 0.3314 | 1,237.3361 | 0.183595 | -424.216713 | -424.208241 | -424.207296 | -424.249849 | 32.752 | CCC1OCOC2CC12 | CCC1OCOC2CC12 | true | CCC1CCCC2CC12 | C1OCC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
87,682 | 3.38962 | 1.04623 | 0.9604 | 1.4854 | 83.45 | -0.2231 | 0.0716 | 0.2948 | 1,343.1562 | 0.191863 | -404.310693 | -404.301012 | -404.300068 | -404.344714 | 37.489 | CN1CC11CC(C)(O)C1 | CN1CC12CC(C)(O)C2 | false | CC1CC12CC(C)(C)C2 | C1CC2(C1)CN2 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
16,029 | 3.31794 | 1.72029 | 1.40217 | 0.8925 | 80.07 | -0.2268 | 0.0405 | 0.2673 | 959.4081 | 0.153228 | -310.61306 | -310.605149 | -310.604205 | -310.644804 | 30.797 | CC1C2CCC12C#C | C#CC12CCC1C2C | false | CCC12CCC1C2C | C1CC2CC12 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
16,343 | 3.03879 | 1.9256 | 1.47393 | 1.1442 | 68.18 | -0.2408 | 0.0737 | 0.3145 | 917.0969 | 0.152636 | -384.893394 | -384.885165 | -384.88422 | -384.925916 | 30.628 | COC12CC1CC2O | COC12CC1CC2O | true | CCC12CC1CC2C | C1CC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
74,557 | 3.73036 | 1.21762 | 1.17594 | 0.6806 | 72.52 | -0.228 | 0.0192 | 0.2472 | 1,123.9421 | 0.14613 | -439.088449 | -439.079689 | -439.078745 | -439.121477 | 33.067 | CC1=NC2C(O1)C2(C)O | CC1=NC2C(O1)C2(C)O | true | CC1CC2C(C1)C2(C)C | C1=NC2CC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
106,459 | 2.33465 | 1.76035 | 1.27016 | 1.9667 | 75.73 | -0.2281 | 0.0075 | 0.2356 | 1,053.348 | 0.158801 | -422.982044 | -422.973667 | -422.972723 | -423.014723 | 32.619 | CC1=CC2CC1(CO)O2 | CC1=CC2CC1(CO)O2 | true | CCC12CC(CC1C)C2 | C1=CC2CC1O2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
97,513 | 2.5775 | 0.93342 | 0.72202 | 1.6821 | 72.62 | -0.2665 | -0.0651 | 0.2014 | 1,506.3524 | 0.109831 | -457.707557 | -457.698115 | -457.697171 | -457.74377 | 31.757 | OCC#CC(=O)C1CO1 | O=C(C#CCO)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 126.111 | 29.6088 | -1.05 | 3 | 1 |
120,447 | 4.25917 | 0.73004 | 0.71686 | 1.5604 | 83.67 | -0.2435 | 0.0733 | 0.3168 | 1,723.266 | 0.203006 | -425.417421 | -425.406998 | -425.406053 | -425.453022 | 38.881 | CCOC1CC(C)(O)C1 | CCOC1CC(C)(O)C1 | true | CCCC1CC(C)(C)C1 | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
79,207 | 2.56317 | 1.65583 | 1.30122 | 1.9021 | 82.23 | -0.2455 | 0.0174 | 0.2629 | 1,037.6775 | 0.14731 | -364.724666 | -364.716714 | -364.715769 | -364.756792 | 31.456 | CC1C2C3CC1(C#C)N23 | C#CC12CC3C(C1C)N32 | false | CCC12CC3C(C1C)C32 | C1C2CC3C1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
74,594 | 3.51014 | 1.73105 | 1.38569 | 1.4416 | 80.25 | -0.2199 | 0.0191 | 0.239 | 962.3338 | 0.149499 | -364.756114 | -364.749351 | -364.748407 | -364.78689 | 28.31 | CC1=CC2C3C2N2C3C12 | CC1=CC2C3C2N2C1C32 | false | CC1CC2C3C2C2C1C32 | C1=CC2C3C4C1C4N23 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
112,770 | 2.11018 | 1.34299 | 0.98063 | 1.1289 | 84.73 | -0.2478 | 0.0408 | 0.2886 | 1,315.1798 | 0.179949 | -387.052356 | -387.042275 | -387.04133 | -387.087825 | 37.005 | CCC1OC(C)C1C#C | C#CC1C(C)OC1CC | false | CCC1CC(C)C1CC | C1COC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
11,816 | 3.55558 | 1.72795 | 1.36368 | 2.4812 | 70.48 | -0.2307 | -0.022 | 0.2087 | 949.8577 | 0.141365 | -363.846685 | -363.838761 | -363.837817 | -363.879048 | 29.466 | CC1NC2(CC2)C1=O | CC1NC2(CC2)C1=O | true | CC1CC2(CC2)C1C | O=C1CNC12CC2 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
122,422 | 4.9321 | 0.59768 | 0.57003 | 0.7516 | 91.51 | -0.2478 | 0.0908 | 0.3385 | 2,091.3956 | 0.227543 | -389.483952 | -389.473235 | -389.47229 | -389.520788 | 38.838 | CCOCC1CC(C)C1 | CCOCC1CC(C)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
69,622 | 3.60196 | 1.20468 | 1.15126 | 3.8756 | 74.5 | -0.2522 | 0.008 | 0.2602 | 1,108.2395 | 0.12316 | -400.695161 | -400.68733 | -400.686386 | -400.727334 | 30.202 | CC12OC1C1(CC21)C#N | CC12OC1C1(C#N)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
13,796 | 4.07422 | 1.24168 | 1.13142 | 1.6316 | 74.38 | -0.2264 | -0.0236 | 0.2028 | 1,150.0325 | 0.163367 | -365.055954 | -365.046851 | -365.045907 | -365.090018 | 32.538 | CCN1CC1C(C)=O | CCN1CC1C(C)=O | true | CCC1CC1C(C)C | C1CN1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
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