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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,281 | 3.49077 | 1.0607 | 0.9642 | 3.7486 | 78.45 | -0.2519 | -0.0013 | 0.2505 | 1,293.67 | 0.159297 | -419.184396 | -419.175384 | -419.174439 | -419.21871 | 32.739 | CC1CN1C(=O)C1CN1 | CC1CN1C(=O)C1CN1 | true | CC1CC1C(C)C1CC1 | O=C(C1CN1)N1CC1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
127,294 | 4.75222 | 1.24348 | 1.00699 | 0.6243 | 76.94 | -0.1984 | 0.0202 | 0.2185 | 1,163.382 | 0.13849 | -418.016181 | -418.00844 | -418.007495 | -418.048885 | 28.552 | CN1C=C2OCCC2=N1 | Cn1cc2c(n1)CCO2 | false | CC1CC2CCCC2C1 | c1[nH]nc2c1OCC2 | 124.143 | 32.407 | 0.355 | 3 | 0 |
116,931 | 7.23685 | 0.48513 | 0.4788 | 2.0922 | 89.78 | -0.2454 | 0.047 | 0.2924 | 2,354.0081 | 0.181428 | -387.047014 | -387.036752 | -387.035808 | -387.085065 | 35.386 | CCCC#CC1COC1 | CCCC#CC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
53,360 | 5.09599 | 0.73382 | 0.66807 | 3.9783 | 81.96 | -0.237 | 0.0325 | 0.2695 | 1,666.2983 | 0.147968 | -401.976914 | -401.967577 | -401.966633 | -402.013362 | 32.837 | CC#CC1CNC(=O)C1 | CC#CC1CNC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCN1 | 123.155 | 34.5667 | 0.1458 | 1 | 1 |
7,697 | 3.34429 | 2.02521 | 1.82848 | 1.2692 | 73.91 | -0.2545 | 0.0764 | 0.3309 | 846.0672 | 0.178632 | -348.999487 | -348.992229 | -348.991285 | -349.030175 | 30.18 | CC1(O)CC2CC1C2 | CC1(O)CC2CC1C2 | true | CC1(C)CC2CC1C2 | C1CC2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
11,879 | 4.91648 | 1.5607 | 1.34446 | 4.2727 | 61.01 | -0.265 | 0.01 | 0.275 | 899.5279 | 0.120303 | -399.814812 | -399.808075 | -399.80713 | -399.846026 | 25.399 | O=C1CC2(CN2)CO1 | O=C1CC2(CN2)CO1 | true | CC1CCC2(CC2)C1 | O=C1CC2(CN2)CO1 | 113.116 | 26.3097 | -0.7247 | 3 | 1 |
12,895 | 3.26214 | 1.81761 | 1.51659 | 4.4187 | 72.88 | -0.276 | 0.0332 | 0.3092 | 900.4453 | 0.14274 | -326.722808 | -326.715256 | -326.714312 | -326.754379 | 28.621 | CC12CCC1C2C#N | CC12CCC1C2C#N | true | CCC1C2CCC12C | C1CC2CC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
19,666 | 4.52021 | 2.11802 | 1.98279 | 2.001 | 62.9 | -0.2409 | 0.0779 | 0.3188 | 727.133 | 0.133085 | -383.694114 | -383.688435 | -383.68749 | -383.723569 | 24.008 | OC1C2OC3CC2C13 | OC1C2OC3CC2C31 | false | CC1C2CC3CC2C31 | C1C2OC3CC2C13 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
13,584 | 4.22926 | 1.39443 | 1.1608 | 3.3842 | 68.65 | -0.247 | -0.0728 | 0.1742 | 1,029.6828 | 0.129371 | -379.903512 | -379.89533 | -379.894386 | -379.936362 | 29.179 | CC1CN1C(=N)C=O | CC1CN1C(=N)C=O | true | CCC(C)C1CC1C | C1CN1 | 112.132 | 29.9587 | -0.13333 | 2 | 1 |
108,059 | 2.63516 | 1.54508 | 1.13034 | 3.1666 | 79.27 | -0.2161 | 0.0697 | 0.2857 | 1,128.3661 | 0.170735 | -403.066309 | -403.057684 | -403.05674 | -403.099433 | 33.122 | CC12CN3CC1(CO)C23 | CC12CN3CC1(CO)C32 | false | CCC12CC3CC1(C)C32 | C1C2C3CN1C23 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
12,649 | 3.30981 | 1.98846 | 1.29823 | 5.5077 | 67.67 | -0.2377 | -0.0517 | 0.186 | 923.2727 | 0.131472 | -379.954631 | -379.94692 | -379.945976 | -379.986765 | 28.407 | CC1CNC(=N)C1=O | CC1CNC(=N)C1=O | true | CC1CCC(C)C1C | N=C1NCCC1=O | 112.132 | 29.9004 | -0.22793 | 2 | 2 |
62,742 | 2.52006 | 1.54291 | 1.27772 | 3.1302 | 74.85 | -0.217 | 0.0103 | 0.2273 | 1,057.5246 | 0.146671 | -435.218113 | -435.208922 | -435.207978 | -435.251304 | 35.17 | CC1(N)C2NC(=N)C12O | CC1(N)C2NC(=N)C21O | false | CC1CC2C(C)(C)C12C | N=C1NC2CC12 | 127.147 | 32.1926 | -1.60243 | 3 | 4 |
49,382 | 5.04839 | 1.04499 | 1.03588 | 4.2237 | 73.55 | -0.248 | -0.0214 | 0.2266 | 1,171.2315 | 0.136874 | -421.784872 | -421.777943 | -421.776999 | -421.81645 | 27.47 | O=CC1C2C1C1CC2O1 | O=CC1C2C3CC(O3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2OC1C1CC21 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
69,273 | 2.58243 | 1.53571 | 1.15407 | 2.7976 | 76.13 | -0.2219 | -0.0255 | 0.1964 | 1,106.2798 | 0.161274 | -419.200473 | -419.192305 | -419.191361 | -419.233027 | 31.803 | CC12CNCC(=O)C1N2 | CC12CNCC(=O)C1N2 | true | CC1CCCC2(C)CC12 | O=C1CNCC2NC12 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
112,425 | 2.43439 | 1.19491 | 0.88444 | 3.973 | 82.44 | -0.2345 | 0.0385 | 0.273 | 1,380.8187 | 0.195007 | -404.411406 | -404.401927 | -404.400983 | -404.445676 | 35.922 | CCC1CC(=O)NC1C | CCC1CC(=O)NC1C | true | CCC1CC(C)CC1C | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
13,311 | 5.35793 | 1.19186 | 1.0384 | 2.1939 | 73.78 | -0.2409 | 0.0571 | 0.298 | 1,141.7706 | 0.15355 | -347.779207 | -347.770983 | -347.770039 | -347.812993 | 29.924 | C#CCC1CCCO1 | C#CCC1CCCO1 | true | CCCC1CCCC1 | C1CCOC1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
53,598 | 4.97627 | 0.71804 | 0.6771 | 0.3639 | 91.2 | -0.2352 | 0.0652 | 0.3004 | 1,734.6288 | 0.181882 | -349.904062 | -349.89448 | -349.893536 | -349.940971 | 34.697 | CC#CCC1CC2CC12 | CC#CCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
125,539 | 4.79747 | 1.09153 | 0.93495 | 0.932 | 77.45 | -0.2344 | 0.0189 | 0.2533 | 1,247.165 | 0.137061 | -417.992962 | -417.984752 | -417.983808 | -418.026272 | 30.146 | CC1=NN2CC(O)C2=C1 | Cc1cc2n(n1)CC2O | false | CC1CC2CC(C)C2C1 | c1cc2n(n1)CC2 | 124.143 | 31.9238 | 0.23852 | 3 | 1 |
97,347 | 7.61443 | 0.61982 | 0.5752 | 4.635 | 76.77 | -0.2563 | -0.0308 | 0.2254 | 1,851.9408 | 0.122815 | -471.26195 | -471.252148 | -471.251203 | -471.298091 | 32.983 | CN=CNC(=O)NC=O | CN=CNC(=O)NC=O | true | CCCCC(C)CCC | 129.119 | 32.1474 | -0.8999 | 3 | 2 | |
90,062 | 2.4858 | 1.82959 | 1.50889 | 2.6962 | 76.19 | -0.2342 | 0.0627 | 0.2969 | 968.9651 | 0.158259 | -422.899044 | -422.89131 | -422.890365 | -422.930563 | 31.924 | CC12C(O)CC11CC2O1 | CC12C(O)CC13CC2O3 | false | CC1CC23CC(C2)C13C | C1CC23CC(O2)C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
63,940 | 2.32688 | 1.62139 | 1.43909 | 1.8798 | 77.96 | -0.2399 | 0.0728 | 0.3127 | 1,057.3558 | 0.180446 | -424.203391 | -424.194129 | -424.193185 | -424.236709 | 35.987 | CC1(O)CC2COC12C | CC1(O)CC2COC21C | false | CC1(C)CC2CCC21C | C1CC2OCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
104,154 | 2.82209 | 1.08415 | 0.95385 | 1.4819 | 88.77 | -0.2356 | 0.0197 | 0.2552 | 1,395.1936 | 0.204246 | -388.318759 | -388.308494 | -388.30755 | -388.353654 | 38.569 | CCC1(O)CCC(C)=C1 | CCC1(O)C=C(C)CC1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
14,922 | 4.43631 | 1.43483 | 1.15822 | 3.7695 | 68.6 | -0.268 | 0.033 | 0.301 | 1,010.0447 | 0.144735 | -363.889952 | -363.882758 | -363.881814 | -363.921408 | 27.243 | N#CC1CCCOC1 | N#CC1CCCOC1 | true | CCC1CCCCC1 | C1CCOCC1 | 111.144 | 29.156 | 0.93658 | 2 | 0 |
24,816 | 3.09873 | 1.51471 | 1.01739 | 5.9761 | 82.72 | -0.2097 | -0.0414 | 0.1683 | 1,084.3976 | 0.102774 | -395.732216 | -395.724626 | -395.723682 | -395.764378 | 28.91 | N=C1N=CNC=C1C#C | C#Cc1c[nH]cnc1=N | false | CCC1CCCCC1C | N=c1cc[nH]cn1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
92,258 | 2.65397 | 1.7633 | 1.34908 | 1.7702 | 67.57 | -0.234 | 0.0473 | 0.2813 | 972.7955 | 0.135832 | -458.889872 | -458.882434 | -458.881489 | -458.921694 | 29.096 | OC1CC2OC3COC123 | OC1CC2OC3COC132 | false | CC1CC2CC3CCC132 | C1CC23OCC2OC13 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
6,027 | 2.2857 | 1.7872 | 1.43663 | 2.4116 | 77.93 | -0.2463 | -0.0184 | 0.2279 | 1,043.9711 | 0.196897 | -350.228065 | -350.217939 | -350.216995 | -350.262139 | 37.531 | CC(C)C(C)(C)C=O | CC(C)C(C)(C)C=O | true | CCC(C)(C)C(C)C | 114.188 | 34.683 | 1.8675 | 1 | 0 | |
116,354 | 2.14879 | 1.33353 | 0.88103 | 0.215 | 95.71 | -0.2245 | 0.0341 | 0.2586 | 1,431.0871 | 0.230232 | -352.389695 | -352.379993 | -352.379049 | -352.423994 | 37.698 | CCC1CCCC=C1C | CCC1CCCC=C1C | true | CCC1CCCCC1C | C1=CCCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
58,960 | 2.52061 | 1.40032 | 1.20099 | 1.5463 | 84.64 | -0.236 | 0.0737 | 0.3097 | 1,192.877 | 0.205216 | -388.269618 | -388.260283 | -388.259339 | -388.303615 | 35.859 | CC(C)C12CCC1CO2 | CC(C)C12CCC1CO2 | true | CC(C)C12CCC1CC2 | C1CC2OCC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
48,495 | 2.51586 | 1.55026 | 1.25903 | 3.3499 | 61.49 | -0.246 | -0.0586 | 0.1875 | 1,019.0016 | 0.109849 | -494.898081 | -494.889284 | -494.88834 | -494.933209 | 29.556 | O=CC1(OCCO1)C=O | O=CC1(C=O)OCCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 130.099 | 26.763 | -0.8727 | 4 | 0 |
104,834 | 2.1403 | 1.53667 | 1.21333 | 4.39 | 68.87 | -0.254 | 0.0192 | 0.2732 | 1,107.6899 | 0.146342 | -476.218081 | -476.208639 | -476.207695 | -476.252492 | 33.92 | COC1(CO)CNC1=O | COC1(CO)CNC1=O | true | CCC1(CC)CCC1C | O=C1CCN1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
34,077 | 3.52044 | 1.58985 | 1.36746 | 1.8887 | 78.99 | -0.2215 | -0.0053 | 0.2162 | 954.8654 | 0.124917 | -363.532434 | -363.525535 | -363.524591 | -363.563368 | 28.471 | C#CC12CC3C(C=C1)N23 | C#CC12C=CC3C(C1)N32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3CC1N23 | 117.151 | 34.736 | 0.3847 | 1 | 0 |
12,195 | 3.90461 | 1.3962 | 1.19213 | 0.8372 | 81.04 | -0.2522 | 0.0518 | 0.3039 | 1,082.5795 | 0.175569 | -311.834821 | -311.825929 | -311.824985 | -311.867786 | 33.794 | CC1CC(C#C)C1C | C#CC1CC(C)C1C | false | CCC1CC(C)C1C | C1CCC1 | 108.184 | 35.268 | 1.9117 | 0 | 0 |
37,707 | 2.7634 | 2.32675 | 2.12133 | 2.0832 | 68.06 | -0.2337 | 0.0831 | 0.3167 | 773.8191 | 0.140545 | -421.809558 | -421.804149 | -421.803205 | -421.838951 | 24.27 | C1C2C3C4OC1OC2C34 | C1C2OC3C1C1C(O2)C31 | false | C1C2CC3C1C1C(C2)C31 | C1C2OC3C1C1C(O2)C31 | 124.139 | 28.621 | 0.376 | 2 | 0 |
55,713 | 2.54208 | 1.19117 | 1.0234 | 5.0652 | 74.05 | -0.259 | 0.0062 | 0.2651 | 1,240.272 | 0.134468 | -418.040408 | -418.030908 | -418.029964 | -418.075865 | 33.572 | CC(=O)NC1(CC1)C#N | CC(=O)NC1(C#N)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 124.143 | 31.3947 | 0.17868 | 2 | 1 |
26,754 | 3.17236 | 1.47536 | 1.03442 | 1.4672 | 78.35 | -0.1681 | 0.0434 | 0.2116 | 1,124.279 | 0.137443 | -417.993185 | -417.984911 | -417.983967 | -418.025719 | 31.431 | NC1=C(O)N2CCC2=C1 | Nc1cc2n(c1O)CC2 | false | CC1CC2CCC2C1C | c1cc2n(c1)CC2 | 124.143 | 34.2132 | 0.332 | 3 | 2 |
76,590 | 3.54708 | 0.80878 | 0.78335 | 6.8117 | 79.12 | -0.2533 | -0.0389 | 0.2143 | 1,446.93 | 0.099401 | -436.6417 | -436.63282 | -436.631876 | -436.675984 | 31.611 | OC1C(O)C1C#CC#N | N#CC#CC1C(O)C1O | false | CCCCC1C(C)C1C | C1CC1 | 123.111 | 28.8926 | -1.13502 | 3 | 2 |
92,585 | 2.69268 | 1.65504 | 1.40286 | 2.0991 | 76.5 | -0.2388 | 0.0126 | 0.2514 | 1,001.5054 | 0.161072 | -423.015092 | -423.007568 | -423.006624 | -423.046854 | 30.38 | OC1CC2OCC=CC12 | OC1CC2OCC=CC12 | true | CC1CC2CCCCC12 | C1=CC2CCC2OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
48,952 | 3.75965 | 1.44495 | 1.39636 | 4.0937 | 65.53 | -0.2526 | -0.0273 | 0.2253 | 941.1116 | 0.113631 | -457.755885 | -457.749411 | -457.748467 | -457.786949 | 25.544 | O=CC12OC3CC1C2O3 | O=CC12OC3CC1C2O3 | true | CCC12CC3CC1C2C3 | C1C2OC3C1C3O2 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
47,533 | 2.66088 | 1.52989 | 1.07493 | 3.0646 | 80.27 | -0.2514 | 0.021 | 0.2724 | 1,144.3788 | 0.173643 | -403.149601 | -403.141699 | -403.140755 | -403.182088 | 31.238 | N=C1CC2CC2CCO1 | N=C1CC2CC2CCO1 | true | CC1CCCC2CC2C1 | N=C1CC2CC2CCO1 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
73,414 | 2.66055 | 2.34266 | 1.63442 | 1.6527 | 72.99 | -0.2342 | 0.0776 | 0.3117 | 865.9248 | 0.149562 | -401.890448 | -401.883834 | -401.88289 | -401.920972 | 27.65 | CC12COC3C4C(C13)N24 | CC12COC3C4C(C31)N42 | false | CC12CCC3C4C(C31)C42 | C1OC2C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
74,219 | 2.28765 | 1.53392 | 0.9578 | 5.8767 | 81.79 | -0.2052 | -0.0023 | 0.2029 | 1,227.1745 | 0.161523 | -419.25696 | -419.248068 | -419.247124 | -419.29064 | 33.217 | CC1=CC(=O)NCCN1 | CC1=CC(=O)NCCN1 | true | CC1CCCCC(C)C1 | O=C1C=CNCCN1 | 126.159 | 34.7694 | -0.3904 | 2 | 2 |
98,640 | 4.44237 | 0.88878 | 0.8259 | 5.6823 | 70.76 | -0.2496 | 0.0129 | 0.2625 | 1,400.3882 | 0.1355 | -455.196 | -455.186616 | -455.185671 | -455.231981 | 32.576 | CNC(=O)C1CC(=O)N1 | CNC(=O)C1CC(=O)N1 | true | CCC(C)C1CC(C)C1 | O=C1CCN1 | 128.131 | 30.6144 | -1.3791 | 2 | 2 |
128,097 | 2.04545 | 1.74867 | 0.99811 | 3.1345 | 83.67 | -0.1951 | 0.0368 | 0.2319 | 1,227.2298 | 0.171415 | -399.345118 | -399.335187 | -399.334243 | -399.380392 | 35.035 | CNC1=C(C)C=NN1C | CNc1c(C)cnn1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 125.175 | 37.4917 | 0.77022 | 3 | 1 |
112,969 | 4.70473 | 0.72461 | 0.6781 | 0.1217 | 94.06 | -0.2629 | 0.0859 | 0.3488 | 1,792.2325 | 0.22908 | -352.340203 | -352.330347 | -352.329403 | -352.375548 | 37.398 | CCC1CC(C1)C1CC1 | CCC1CC(C2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CC2)C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
93,023 | 2.28517 | 1.82596 | 1.19489 | 1.7393 | 83.04 | -0.2351 | 0.0044 | 0.2395 | 1,108.6298 | 0.182678 | -387.099687 | -387.09106 | -387.090116 | -387.132352 | 34.122 | CC1CC=CC2OC12C | CC1CC=CC2OC12C | true | CC1CCCC2CC12C | C1=CC2OC2CC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
26,060 | 3.27477 | 1.25664 | 1.03057 | 4.4763 | 63.54 | -0.2713 | -0.0296 | 0.2417 | 1,106.6765 | 0.08994 | -452.772319 | -452.764605 | -452.763661 | -452.805558 | 27.268 | OC(C#N)C1=NC=CO1 | N#CC(O)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 124.099 | 27.0758 | 0.23158 | 4 | 1 |
41,054 | 3.28147 | 2.19767 | 1.93996 | 0.9834 | 69.58 | -0.213 | 0.0343 | 0.2473 | 773.3778 | 0.126057 | -400.584968 | -400.579229 | -400.578285 | -400.6146 | 24.88 | C1OC23C4C5C2CC13N45 | C1OC23C4CC12N1C4C13 | false | C1CC23C4CC12C1C4C13 | C1OC23C4CC12N1C4C13 | 121.139 | 28.936 | -0.4059 | 2 | 0 |
12,612 | 3.13187 | 2.19006 | 1.34893 | 4.9292 | 59.72 | -0.2453 | -0.0355 | 0.2098 | 854.4085 | 0.107515 | -415.88017 | -415.872852 | -415.871908 | -415.911855 | 27.123 | OC1C(=N)NCC1=O | N=C1NCC(=O)C1O | false | CC1CCC(C)C1C | N=C1CC(=O)CN1 | 114.104 | 26.7432 | -1.50313 | 3 | 3 |
9,259 | 5.77545 | 0.77509 | 0.71506 | 1.3999 | 77.67 | -0.2582 | 0.0575 | 0.3157 | 1,562.7314 | 0.174095 | -348.971922 | -348.961775 | -348.960831 | -349.007323 | 36.027 | CC(CO)CCC#C | C#CCCC(C)CO | false | CCCCC(C)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
99,204 | 4.09517 | 0.61751 | 0.58637 | 2.4771 | 78.76 | -0.2468 | 0.0403 | 0.2871 | 1,950.866 | 0.14524 | -439.101316 | -439.090346 | -439.089402 | -439.140538 | 35.837 | COC(=O)NCC#CC | CC#CCNC(=O)OC | false | CCCCCC(C)CC | 127.143 | 33.8577 | 0.3657 | 2 | 1 | |
47,810 | 2.15535 | 1.95649 | 1.19794 | 2.345 | 75.56 | -0.2263 | -0.0282 | 0.1981 | 1,056.6974 | 0.161334 | -419.178695 | -419.170796 | -419.169852 | -419.21121 | 30.67 | O=C1CNCCN2CC12 | O=C1CNCCN2CC12 | true | CC1CCCCC2CC12 | O=C1CNCCN2CC12 | 126.159 | 33.2377 | -1.1571 | 3 | 1 |
15,746 | 6.87425 | 1.02905 | 0.95513 | 1.2556 | 68.1 | -0.2628 | -0.0289 | 0.2339 | 1,186.8551 | 0.120439 | -395.99076 | -395.983012 | -395.982068 | -396.023418 | 27.438 | N=CNC(=O)C1CN1 | N=CNC(=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 113.12 | 28.7171 | -1.31853 | 3 | 3 |
23,738 | 3.31435 | 2.21519 | 1.33872 | 1.2461 | 66.25 | -0.2578 | -0.0172 | 0.2406 | 854.7008 | 0.108266 | -386.754998 | -386.748303 | -386.747358 | -386.785961 | 24.918 | CC1=CN=CC=C1F | Cc1cnccc1F | false | CC1CCCCC1C | c1ccncc1 | 111.119 | 28.932 | 1.52912 | 1 | 0 |
78,617 | 2.90849 | 1.6094 | 1.24438 | 3.8406 | 68.83 | -0.2438 | 0.0011 | 0.2449 | 1,003.7449 | 0.123124 | -437.842165 | -437.834259 | -437.833315 | -437.874305 | 30.19 | CC12C3C(C1O)C(=O)N23 | CC12C(O)C3C(=O)N1C32 | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C2N13 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
97,176 | 3.45101 | 1.18053 | 0.95071 | 3.1292 | 73.67 | -0.2588 | 0.0037 | 0.2625 | 1,233.9762 | 0.136494 | -455.163836 | -455.155353 | -455.154409 | -455.197915 | 30.541 | CN=C1CC(=N)OCO1 | CN=C1CC(=N)OCO1 | true | CCC1CCCC(C)C1 | N=C1CC(=N)OCO1 | 128.131 | 32.7397 | 0.38637 | 4 | 1 |
19,025 | 4.75633 | 2.12595 | 1.78837 | 4.0067 | 69.84 | -0.2342 | -0.0729 | 0.1613 | 730.0991 | 0.108063 | -345.326505 | -345.320823 | -345.319879 | -345.356069 | 23.133 | O=C1C=C2CC3C2C13 | O=C1C=C2CC3C1C23 | false | CC1CC2CC3C1C23 | O=C1C=C2CC3C1C23 | 106.124 | 28.177 | 0.7614 | 1 | 0 |
125,809 | 2.43837 | 1.81103 | 1.04689 | 2.5075 | 73.84 | -0.2208 | -0.0588 | 0.162 | 1,077.2856 | 0.112446 | -453.94865 | -453.940531 | -453.939587 | -453.981122 | 30.611 | CC1=NOC=C(N)C1=O | Cc1nocc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cconc1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
2,818 | 4.5235 | 1.95467 | 1.49875 | 4.3155 | 56.31 | -0.2681 | -0.0418 | 0.2263 | 770.2715 | 0.089549 | -323.385837 | -323.379192 | -323.378248 | -323.416769 | 23.148 | O=CC1CC1C#N | N#CC1CC1C=O | false | CCC1CC1CC | C1CC1 | 95.101 | 23.274 | 0.34498 | 2 | 0 |
97,201 | 2.57481 | 1.34519 | 0.93225 | 1.5906 | 79.23 | -0.245 | 0.0194 | 0.2645 | 1,289.5666 | 0.17056 | -440.305884 | -440.296679 | -440.295735 | -440.340149 | 33.784 | CN=C1CCOC(C)O1 | CN=C1CCOC(C)O1 | true | CCC1CCCC(C)C1 | N=C1CCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
54,557 | 3.15 | 1.5733 | 1.21098 | 3.0421 | 69.6 | -0.2348 | -0.0307 | 0.2041 | 1,018.2536 | 0.122196 | -437.777898 | -437.770025 | -437.76908 | -437.811558 | 29.18 | CC(=O)C12OC3C1NC23 | CC(=O)C12OC3C1NC32 | false | CC(C)C12CC3C1CC32 | N1C2C3OC2C13 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
59,597 | 2.55333 | 1.37497 | 0.97248 | 2.886 | 79.28 | -0.2503 | 0.0036 | 0.254 | 1,245.1372 | 0.182881 | -424.238649 | -424.229568 | -424.228624 | -424.27229 | 35.226 | CC(O)C1CC=CC1O | CC(O)C1CC=CC1O | true | CC(C)C1CCCC1C | C1=CCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
113,675 | 3.5845 | 0.83949 | 0.77295 | 1.5466 | 85.58 | -0.2257 | -0.0216 | 0.2041 | 1,613.8483 | 0.191854 | -404.345457 | -404.335018 | -404.334074 | -404.381681 | 37.407 | CCN1CC1C(=O)CC | CCC(=O)C1CN1CC | false | CCC(C)C1CC1CC | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
86,596 | 2.49136 | 1.37564 | 1.19611 | 3.5456 | 72.59 | -0.2438 | -0.0259 | 0.2179 | 1,124.7213 | 0.146459 | -439.053794 | -439.045085 | -439.044141 | -439.087734 | 31.903 | CC1NC(C2CO2)C1=O | CC1NC(C2CO2)C1=O | true | CC1CC(C2CC2)C1C | O=C1CNC1C1CO1 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
93,404 | 2.85232 | 1.33374 | 0.93935 | 5.753 | 81.12 | -0.2139 | -0.0051 | 0.2088 | 1,234.5345 | 0.161622 | -419.266297 | -419.257684 | -419.25674 | -419.29918 | 33.663 | CC1CNC(=O)C=C1N | CC1CNC(=O)C=C1N | true | CC1CCC(C)C(C)C1 | O=C1C=CCCN1 | 126.159 | 34.4441 | -0.4051 | 2 | 2 |
34,134 | 2.98912 | 1.71287 | 1.38443 | 1.9051 | 76.21 | -0.235 | -0.0202 | 0.2148 | 938.8869 | 0.111876 | -383.37356 | -383.366731 | -383.365787 | -383.404569 | 27.934 | C#CC12OC3C1C=CC23 | C#CC12OC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3OC2C13 | 118.135 | 32.557 | 0.573 | 1 | 0 |
52,161 | 4.29759 | 0.79781 | 0.76912 | 3.274 | 72.63 | -0.2279 | -0.0254 | 0.2025 | 1,488.032 | 0.1466 | -439.022306 | -439.013687 | -439.012743 | -439.057048 | 30.993 | O=CCNC1C2COC12 | O=CCNC1C2COC21 | false | CCCCC1C2CCC12 | C1OC2CC12 | 127.143 | 31.0847 | -0.8279 | 3 | 1 |
108,066 | 2.58981 | 1.58774 | 1.22949 | 1.2404 | 78.36 | -0.218 | 0.0645 | 0.2824 | 1,094.49 | 0.170836 | -403.070225 | -403.061788 | -403.060844 | -403.103148 | 33.066 | CCC12CN3CC1(O)C23 | CCC12CN3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2C3CN1C23 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
61,544 | 3.4155 | 0.93953 | 0.86961 | 3.6118 | 80.81 | -0.2465 | 0.0262 | 0.2726 | 1,408.2315 | 0.181716 | -420.407202 | -420.397208 | -420.396264 | -420.442497 | 36.198 | CN(CC1(C)CN1)C=O | CN(C=O)CC1(C)CN1 | false | CCC(C)CC1(C)CC1 | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
78,841 | 2.86341 | 1.57839 | 1.219 | 1.4199 | 67.48 | -0.2474 | -0.0349 | 0.2125 | 1,006.8209 | 0.123537 | -437.805971 | -437.798386 | -437.797442 | -437.838327 | 28.692 | OC1C2C3C1C(C=O)N23 | O=CC1C2C(O)C3C2N13 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 125.127 | 28.7638 | -1.389 | 3 | 1 |
27,533 | 5.36024 | 0.94897 | 0.85435 | 3.4588 | 76.58 | -0.2118 | 0.0282 | 0.24 | 1,350.9822 | 0.136703 | -418.031366 | -418.022996 | -418.022052 | -418.065217 | 30.301 | CC1=NC(=CN1)C1CO1 | Cc1nc(C2CO2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CO2)c[nH]1 | 124.143 | 32.0177 | 0.78942 | 2 | 1 |
87,347 | 2.66053 | 1.38809 | 1.06027 | 4.764 | 68.6 | -0.2494 | -0.0198 | 0.2295 | 1,109.5422 | 0.11154 | -453.92269 | -453.914285 | -453.913341 | -453.955891 | 30.879 | OC1CC1(OC=N)C#N | N#CC1(OC=N)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 126.115 | 28.8365 | -0.36295 | 4 | 2 |
58,987 | 3.35377 | 0.88745 | 0.84777 | 1.6196 | 88.82 | -0.2323 | 0.0253 | 0.2576 | 1,527.2847 | 0.205052 | -388.312683 | -388.302572 | -388.301628 | -388.347915 | 37.798 | CC(O)C1=CC(C)CC1 | CC1C=C(C(C)O)CC1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
7,760 | 3.35169 | 2.07763 | 1.47015 | 4.356 | 63.39 | -0.2264 | 0.0007 | 0.2271 | 851.4225 | 0.120025 | -399.855819 | -399.848596 | -399.847652 | -399.887555 | 26.923 | CC1OC(=O)NC=C1 | CC1C=CNC(=O)O1 | false | CC1CCCC(C)C1 | O=C1NC=CCO1 | 113.116 | 28.2187 | 0.6284 | 2 | 1 |
83,664 | 2.18787 | 1.68799 | 1.29033 | 4.0357 | 81.77 | -0.2833 | 0.0282 | 0.3114 | 1,080.2215 | 0.172151 | -366.007617 | -365.999171 | -365.998227 | -366.041219 | 32.216 | CC1C2CCC2C1C#N | CC1C(C#N)C2CCC12 | false | CCC1C(C)C2CCC12 | C1CC2CCC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
32,132 | 2.70711 | 1.42077 | 0.94268 | 0.593 | 83.68 | -0.2223 | -0.0137 | 0.2086 | 1,239.8556 | 0.148487 | -402.021819 | -402.013279 | -402.012335 | -402.055256 | 31.404 | COC1=CC=CC(C)=N1 | COc1cccc(C)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 123.155 | 35.526 | 1.39862 | 2 | 0 |
32,939 | 6.19409 | 0.81116 | 0.72589 | 1.8168 | 76.21 | -0.1847 | 0.058 | 0.2428 | 1,560.5298 | 0.14849 | -435.300406 | -435.29107 | -435.290126 | -435.335167 | 33.433 | CCOC1=NC=C(N)N1 | CCOc1ncc(N)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.147 | 34.1691 | 0.3906 | 3 | 2 |
94,709 | 3.30742 | 1.23757 | 1.05743 | 2.5508 | 82.59 | -0.2349 | 0.0736 | 0.3084 | 1,242.7515 | 0.195079 | -404.341998 | -404.333194 | -404.33225 | -404.374931 | 34.729 | CC1CC2NC2(C)CO1 | CC1CC2NC2(C)CO1 | true | CC1CCC2(C)CC2C1 | C1CC2NC2CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
27,507 | 2.11392 | 1.9752 | 1.02187 | 5.8973 | 65.65 | -0.249 | -0.0248 | 0.2242 | 1,059.0982 | 0.091136 | -486.144727 | -486.137137 | -486.136193 | -486.17716 | 28.287 | NC1=NC(=N)OC(=O)N1 | N=c1nc(N)[nH]c(=O)o1 | false | CC1CC(C)CC(C)C1 | N=c1nc[nH]c(=O)o1 | 128.091 | 27.3908 | -1.57543 | 5 | 3 |
1,135 | 4.92901 | 1.86219 | 1.77689 | 2.9233 | 64.37 | -0.2386 | -0.0171 | 0.2215 | 792.7756 | 0.146177 | -309.738198 | -309.730638 | -309.729694 | -309.769847 | 28.491 | CC1(C)CC(=O)C1 | CC1(C)CC(=O)C1 | true | CC1CC(C)(C)C1 | O=C1CCC1 | 98.145 | 28.022 | 1.3755 | 1 | 0 |
85,470 | 2.42896 | 1.45874 | 1.08547 | 3.8872 | 74.3 | -0.2495 | 0.0256 | 0.2751 | 1,135.4179 | 0.136567 | -418.025566 | -418.016975 | -418.016031 | -418.058702 | 32.581 | CC1NC(=O)NC1C#C | C#CC1NC(=O)NC1C | false | CCC1CC(C)CC1C | O=C1NCCN1 | 124.143 | 33.7504 | -0.3105 | 1 | 2 |
59,423 | 3.55798 | 0.98996 | 0.88209 | 1.9979 | 82.57 | -0.2417 | 0.0581 | 0.2998 | 1,408.4171 | 0.193301 | -404.301573 | -404.291943 | -404.290998 | -404.336482 | 35.722 | CC(C)C1NC11COC1 | CC(C)C1NC12COC2 | false | CC(C)C1CC12CCC2 | C1NC12COC2 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
38,045 | 3.7603 | 1.84003 | 1.59565 | 1.4882 | 71.41 | -0.2329 | -0.0025 | 0.2304 | 846.3265 | 0.127364 | -400.702552 | -400.69672 | -400.695776 | -400.732323 | 25.232 | C1C2C=CC11N=COC21 | C1=CC23CC1C2OC=N3 | false | C1CC2C3CCC2(C1)C3 | C1=CC23CC1C2OC=N3 | 121.139 | 33.343 | 0.742 | 2 | 0 |
55,212 | 2.56458 | 1.70197 | 1.10218 | 1.4288 | 68.63 | -0.2314 | -0.0439 | 0.1875 | 1,038.9873 | 0.114516 | -454.020049 | -454.012419 | -454.011475 | -454.052397 | 29.114 | NC(=O)C1NC=CC1=O | NC(=O)C1NC=CC1=O | true | CC(C)C1CCCC1C | O=C1C=CNC1 | 126.115 | 30.2651 | -1.4737 | 3 | 2 |
57,606 | 3.29292 | 0.96866 | 0.9173 | 4.0479 | 85.97 | -0.2892 | 0.0346 | 0.3238 | 1,381.9239 | 0.192774 | -367.225089 | -367.215032 | -367.214088 | -367.259971 | 37.833 | CC(C)(CC#N)C1CC1 | CC(C)(CC#N)C1CC1 | true | CCCC(C)(C)C1CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
57,562 | 3.61693 | 0.64013 | 0.63298 | 4.3339 | 83.94 | -0.2756 | 0.0105 | 0.2861 | 1,878.9355 | 0.202278 | -425.461228 | -425.450068 | -425.449124 | -425.49861 | 39.864 | CC(C)(C)CCOC=O | CC(C)(C)CCOC=O | true | CCCCCC(C)(C)C | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
107,494 | 2.20016 | 1.69812 | 1.24115 | 1.3505 | 75.32 | -0.2305 | 0.0637 | 0.2942 | 1,079.3725 | 0.157831 | -422.955239 | -422.94665 | -422.945706 | -422.988318 | 33.052 | OCC12CC1OC21CC1 | OCC12CC1OC21CC1 | true | CCC12CC1CC21CC1 | C1C2OC3(CC3)C12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
51,162 | 4.50182 | 1.03122 | 0.93716 | 2.7809 | 68.72 | -0.2446 | -0.022 | 0.2226 | 1,215.6975 | 0.123797 | -437.886127 | -437.878284 | -437.87734 | -437.919611 | 28.682 | O=CCC12CC1OC=N2 | O=CCC12CC1OC=N2 | true | CCCC12CCCC1C2 | C1=NC2CC2O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
80,883 | 2.4163 | 1.72823 | 1.43933 | 1.3805 | 85.14 | -0.221 | 0.0891 | 0.3101 | 1,050.8372 | 0.195906 | -367.165703 | -367.157686 | -367.156742 | -367.197431 | 33.415 | CC1C2CC1(C)C1NC21 | CC1C2CC1(C)C1NC21 | true | CC1C2CC1(C)C1CC21 | C1C2CC1C1NC21 | 123.199 | 36.0897 | 1.0027 | 1 | 1 |
79,814 | 2.18721 | 1.95744 | 1.73099 | 2.2098 | 73.48 | -0.2463 | 0.0873 | 0.3336 | 936.6325 | 0.160151 | -423.005774 | -422.998154 | -422.99721 | -423.037301 | 30.989 | CC12OCC3C(C13)C2O | CC12OCC3C(C1O)C32 | false | CC1C2C3CCC1(C)C32 | C1OC2CC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
65,078 | 2.70908 | 1.3488 | 1.1665 | 2.6239 | 68.53 | -0.253 | -0.0456 | 0.2074 | 1,103.4829 | 0.132286 | -458.921782 | -458.912633 | -458.911689 | -458.956173 | 33.202 | OC1(CC1)C1(CO1)C=O | O=CC1(C2(O)CC2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
69,151 | 2.80727 | 1.68895 | 1.31273 | 3.8878 | 64.7 | -0.2463 | -0.0554 | 0.1909 | 969.5353 | 0.111201 | -457.732541 | -457.725143 | -457.724199 | -457.764304 | 28.307 | CC12OC1C(=O)C1OC21 | CC12OC1C(=O)C1OC12 | false | CC1C2CC2C2(C)CC12 | O=C1C2OC2C2OC12 | 126.111 | 26.946 | -0.506 | 3 | 0 |
22,109 | 2.68904 | 0.94212 | 0.81113 | 3.0418 | 76.6 | -0.2367 | -0.0027 | 0.234 | 1,473.3906 | 0.156472 | -456.343924 | -456.332928 | -456.331984 | -456.382541 | 37.152 | CNC(=O)CC(C)=NO | CNC(=O)CC(C)=NO | true | CCC(C)CC(C)CC | 130.147 | 33.5792 | -0.0274 | 3 | 2 | |
20,786 | 4.9371 | 1.8513 | 1.45758 | 3.7319 | 66.57 | -0.2534 | 0.0201 | 0.2735 | 849.0541 | 0.121671 | -358.832304 | -358.825685 | -358.824741 | -358.863407 | 24.207 | CC1CN2N=CN=C12 | CC1Cn2ncnc21 | false | CC1CC2CCCC12 | c1nc2n(n1)CC2 | 109.132 | 28.437 | 0.3952 | 3 | 0 |
99,560 | 2.1892 | 1.30696 | 0.86825 | 3.4031 | 78.64 | -0.2755 | 0.0128 | 0.2883 | 1,331.1709 | 0.144125 | -401.915722 | -401.90533 | -401.904386 | -401.951366 | 36.487 | COC(C#N)C(C)C#C | C#CC(C)C(C#N)OC | false | CCC(C)C(CC)CC | 123.155 | 34.407 | 0.79428 | 2 | 0 | |
124,298 | 4.8806 | 0.97062 | 0.82931 | 6.48 | 70.93 | -0.2488 | -0.0408 | 0.208 | 1,335.6674 | 0.124463 | -434.091494 | -434.083168 | -434.082224 | -434.125564 | 29.549 | CC(=O)CC1=CN=NN1 | CC(=O)Cc1cnn[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 125.131 | 30.7677 | -0.0638 | 3 | 1 |
103,248 | 3.08064 | 1.41909 | 1.16868 | 1.9758 | 67.24 | -0.2313 | 0.0489 | 0.2801 | 1,057.6005 | 0.134536 | -458.859001 | -458.851116 | -458.850172 | -458.891211 | 31.398 | OCC1(O)C2C3OC3C12 | OCC1(O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
127,097 | 4.1251 | 1.06926 | 0.86867 | 3.968 | 81.48 | -0.1907 | 0.0096 | 0.2004 | 1,355.9105 | 0.159324 | -415.378427 | -415.368933 | -415.367989 | -415.413102 | 33.488 | CN(C)C1=CN(C)N=N1 | CN(C)c1cn(C)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 126.163 | 35.33 | -0.1189 | 4 | 0 |
54,385 | 3.95103 | 1.1355 | 1.03113 | 2.6262 | 73.41 | -0.2449 | 0.0232 | 0.2681 | 1,199.6693 | 0.14605 | -439.063579 | -439.054622 | -439.053678 | -439.09753 | 33.633 | CC12CC(C1)(O2)C(N)=O | CC12CC(C(N)=O)(C1)O2 | false | CC(C)C12CC(C)(C1)C2 | C1C2CC1O2 | 127.143 | 30.6494 | -0.2068 | 2 | 1 |
122,233 | 3.38714 | 0.70907 | 0.65209 | 3.109 | 75.07 | -0.2615 | 0.0746 | 0.3361 | 1,755.0506 | 0.180614 | -461.331659 | -461.321312 | -461.320368 | -461.368016 | 37.027 | OCCCC1(CO)CO1 | OCCCC1(CO)CO1 | true | CCCCC1(CC)CC1 | C1CO1 | 132.159 | 32.0886 | -0.4798 | 3 | 2 |
101,082 | 2.15064 | 1.21828 | 1.05043 | 2.3719 | 75.32 | -0.2509 | -0.0297 | 0.2212 | 1,263.0132 | 0.168882 | -440.262884 | -440.252829 | -440.251885 | -440.297813 | 36.469 | CC(CO)C1(CN1)C=O | CC(CO)C1(C=O)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 129.159 | 33.0475 | -0.8443 | 3 | 2 |
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