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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
93,989 | 2.62009 | 1.36249 | 1.07495 | 3.1347 | 73.79 | -0.2462 | -0.0316 | 0.2146 | 1,162.9903 | 0.147803 | -439.145474 | -439.136493 | -439.135549 | -439.180078 | 31.496 | CN1CCC(C=O)C1=O | CN1CCC(C=O)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
78,322 | 2.86552 | 1.403 | 1.19696 | 1.5389 | 85.84 | -0.2159 | 0.0764 | 0.2923 | 1,169.2648 | 0.194076 | -367.154334 | -367.145783 | -367.144839 | -367.186725 | 34.4 | CC1C2N1C1CCC21C | CC1C2N1C1CCC12C | false | CC1C2C3CCC3(C)C12 | C1CC2C1C1CN21 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
41,590 | 2.73251 | 1.709 | 1.62162 | 1.4597 | 80.01 | -0.2423 | 0.0744 | 0.3167 | 969.1125 | 0.186136 | -387.064973 | -387.057913 | -387.056969 | -387.096442 | 29.234 | C1CC2C1C1COCC21 | C1CC2C1C1COCC21 | true | C1CC2C(C1)C1CCC21 | C1CC2C1C1COCC21 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
69,225 | 2.78216 | 1.69027 | 1.19511 | 2.4887 | 64.2 | -0.2833 | -0.0454 | 0.2379 | 998.264 | 0.100232 | -473.852158 | -473.844579 | -473.843634 | -473.884264 | 28.151 | CC12OC1C(=N)OC2=O | CC12OC1C(=N)OC2=O | true | CC1CC(C)C2(C)CC12 | N=C1OC(=O)C2OC12 | 127.099 | 27.0967 | -0.32203 | 4 | 1 |
49,789 | 3.12936 | 1.5097 | 1.13888 | 2.1303 | 68.79 | -0.2413 | -0.026 | 0.2154 | 1,035.0788 | 0.124782 | -437.88372 | -437.876208 | -437.875263 | -437.916315 | 28.071 | O=CC1N=COC2CC12 | O=CC1N=COC2CC12 | true | CCC1CCCC2CC12 | C1=NCC2CC2O1 | 125.127 | 31.324 | 0.0009 | 3 | 0 |
67,236 | 2.68787 | 1.69072 | 1.32059 | 1.7934 | 72.23 | -0.2385 | -0.0289 | 0.2097 | 992.932 | 0.134597 | -421.765881 | -421.758003 | -421.757059 | -421.798454 | 29.61 | CC12C3OC1C(C=O)C23 | CC12C3OC1C2C3C=O | false | CCC1C2CC3C1C23C | C1C2OC3C1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
24,383 | 3.78094 | 1.64846 | 1.15787 | 5.4527 | 72.39 | -0.1893 | 0.0131 | 0.2024 | 979.996 | 0.117395 | -413.028794 | -413.02207 | -413.021125 | -413.059924 | 26.35 | C1N=CNC2=C1N=CN2 | C1=NCc2nc[nH]c2N1 | false | C1CCC2CCCC2C1 | C1=NCc2nc[nH]c2N1 | 122.131 | 34.4064 | 0.3635 | 3 | 2 |
18,782 | 3.76142 | 2.29955 | 1.88609 | 3.1605 | 67.63 | -0.2346 | -0.0148 | 0.2199 | 746.5749 | 0.132477 | -346.580731 | -346.574775 | -346.573831 | -346.610641 | 24.152 | O=C1C2CC3CC1C23 | O=C1C2CC3CC1C32 | false | CC1C2CC3CC1C32 | O=C1C2CC3CC1C32 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
57,412 | 3.18483 | 0.97109 | 0.90871 | 3.0318 | 85.9 | -0.2385 | -0.0155 | 0.223 | 1,411.5056 | 0.202645 | -388.311775 | -388.301574 | -388.30063 | -388.346756 | 38.93 | CC(C)(C)C1CC(=O)C1 | CC(C)(C)C1CC(=O)C1 | true | CC1CC(C(C)(C)C)C1 | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
92,266 | 2.33423 | 1.64167 | 1.48626 | 1.0677 | 79.77 | -0.2144 | 0.0227 | 0.2371 | 1,030.4962 | 0.171236 | -403.131583 | -403.123173 | -403.122229 | -403.164131 | 33.018 | CC12C=CCN1CC2O | CC12C=CCN1CC2O | true | CC1CC2CCCC12C | C1=CC2CCN2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
78,894 | 2.96225 | 2.03851 | 1.65367 | 0.5881 | 76.91 | -0.2048 | 0.0664 | 0.2712 | 889.3615 | 0.162305 | -381.988849 | -381.982275 | -381.981331 | -382.019403 | 27.848 | CC1C2C3C4C(CN14)N23 | CC1C2C3C4C(CN14)N23 | true | CC1C2CC3C2C2C1C32 | C1C2C3C4C(CN13)N24 | 122.171 | 33.159 | -0.4923 | 2 | 0 |
88,032 | 2.29283 | 1.37466 | 1.07302 | 2.7668 | 80.5 | -0.2554 | 0.0189 | 0.2743 | 1,201.5918 | 0.159563 | -382.056677 | -382.047848 | -382.046904 | -382.090358 | 32.972 | CC1NC11CCC1C#N | CC1NC12CCC2C#N | false | CCC1CCC12CC2C | C1CC2(C1)CN2 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
59,272 | 2.92496 | 1.26453 | 1.13283 | 2.2738 | 70.83 | -0.2451 | 0.0725 | 0.3176 | 1,157.0335 | 0.158686 | -460.128943 | -460.120284 | -460.11934 | -460.162678 | 32.429 | CC(O)C1C2OCOC12 | CC(O)C1C2OCOC21 | false | CC(C)C1C2CCCC21 | C1OC2CC2O1 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
74,471 | 2.94925 | 1.39844 | 1.09731 | 0.2385 | 90.71 | -0.2064 | 0.0284 | 0.2348 | 1,190.3611 | 0.183283 | -349.948665 | -349.940468 | -349.939524 | -349.98097 | 33.157 | CC1=CC2(CC2)C2CC12 | CC1=CC2(CC2)C2CC12 | true | CC1CC2(CC2)C2CC12 | C1=CC2(CC2)C2CC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
27,735 | 2.27036 | 1.44234 | 0.88762 | 3.9095 | 84.51 | -0.196 | -0.0269 | 0.1691 | 1,271.0365 | 0.13653 | -418.072776 | -418.063783 | -418.062839 | -418.106581 | 33.042 | CC1=CC(N)=C(N1)C=O | Cc1cc(N)c(C=O)[nH]1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.143 | 35.3296 | 0.71782 | 2 | 2 |
20,336 | 5.38993 | 2.16696 | 1.80977 | 2.8783 | 67.03 | -0.2339 | 0.0009 | 0.2348 | 720.9435 | 0.1104 | -341.531815 | -341.526347 | -341.525403 | -341.561209 | 21.977 | C1C2C1C1=CC=NN21 | c1cc2n(n1)C1CC21 | false | C1CC2C(C1)C1CC21 | c1cc2n(n1)C1CC21 | 106.128 | 28.622 | 0.9251 | 2 | 0 |
27,029 | 3.00993 | 1.37605 | 0.94524 | 5.4257 | 68.58 | -0.2124 | -0.016 | 0.1964 | 1,125.4041 | 0.076386 | -472.638757 | -472.630857 | -472.629913 | -472.671193 | 29.17 | NC1=C(OC(=O)O1)C#C | C#Cc1oc(=O)oc1N | false | CCC1CC(C)CC1C | O=c1occo1 | 125.083 | 29.5914 | -0.2037 | 4 | 1 |
53,612 | 4.12057 | 0.71505 | 0.64228 | 1.7749 | 87.73 | -0.2386 | 0.0571 | 0.2957 | 1,797.3307 | 0.180431 | -387.053747 | -387.04322 | -387.042275 | -387.091906 | 36.322 | CC#CCC1COC1C | CC#CCC1COC1C | true | CCCCC1CCC1C | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
92,264 | 2.14533 | 1.85731 | 1.21337 | 1.6998 | 84.08 | -0.2328 | 0.0246 | 0.2574 | 1,111.5386 | 0.183006 | -387.101424 | -387.09293 | -387.091985 | -387.134264 | 33.068 | CC1OC2CC=C(C)C12 | CC1=CCC2OC(C)C12 | false | CC1CCC2CC(C)C12 | C1=CC2COC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
65,003 | 1.91597 | 1.69545 | 1.05841 | 4.3918 | 76.18 | -0.3089 | -0.0106 | 0.2983 | 1,151.5988 | 0.134942 | -380.881041 | -380.871926 | -380.870982 | -380.915091 | 33.163 | CC1(CC1)C(C#N)C#N | CC1(C(C#N)C#N)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
92,692 | 2.99908 | 1.3657 | 0.9739 | 2.1385 | 75.8 | -0.2274 | -0.0262 | 0.2011 | 1,199.4772 | 0.149779 | -435.327627 | -435.319098 | -435.318154 | -435.360444 | 32.887 | CC1CN=C(N)C(=O)N1 | CC1CN=C(N)C(=O)N1 | true | CC1CCC(C)C(C)C1 | O=C1C=NCCN1 | 127.147 | 34.0941 | -1.1381 | 3 | 2 |
118,171 | 1.90349 | 0.88288 | 0.63714 | 1.0118 | 91.53 | -0.2367 | 0.0638 | 0.3004 | 1,858.7912 | 0.20177 | -388.271531 | -388.259598 | -388.258654 | -388.310844 | 40.767 | CCOC(C)CC#CC | CC#CCC(C)OCC | false | CCCCC(C)CCC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
59,690 | 2.16819 | 1.39718 | 0.99977 | 5.9434 | 76.07 | -0.2448 | 0.0288 | 0.2736 | 1,235.3017 | 0.159047 | -419.194806 | -419.185354 | -419.18441 | -419.229394 | 34.413 | CC(O)C1NCC1C#N | CC(O)C1NCC1C#N | true | CCC1CCC1C(C)C | C1CNC1 | 126.159 | 32.5745 | -0.52122 | 3 | 2 |
89,210 | 2.57305 | 1.58886 | 1.22054 | 1.1081 | 69.29 | -0.2498 | 0.0154 | 0.2651 | 1,042.494 | 0.136506 | -455.116921 | -455.108692 | -455.107748 | -455.149616 | 31.662 | NC12CC(O)C1OC2=N | N=C1OC2C(O)CC12N | false | CC1CC2(C)C(C)CC12 | N=C1OC2CCC12 | 128.131 | 30.1419 | -1.17543 | 4 | 3 |
3,034 | 10.10145 | 1.08555 | 1.05366 | 4.2133 | 65.34 | -0.2929 | 0.0386 | 0.3316 | 1,090.2489 | 0.137117 | -288.648179 | -288.640754 | -288.639809 | -288.680231 | 26.378 | N#CCCC1CC1 | N#CCCC1CC1 | true | CCCCC1CC1 | C1CC1 | 95.145 | 27.571 | 1.70018 | 1 | 0 |
57,518 | 2.29407 | 0.99307 | 0.98385 | 0.006 | 98.85 | -0.2882 | 0.0649 | 0.353 | 1,527.9867 | 0.271892 | -354.773656 | -354.761677 | -354.760733 | -354.809384 | 46.961 | CC(C)(C)CC(C)(C)C | CC(C)(C)CC(C)(C)C | true | CC(C)(C)CC(C)(C)C | 128.259 | 43.527 | 3.4687 | 0 | 0 | |
130,070 | 4.67121 | 0.83499 | 0.74616 | 2.0928 | 71.62 | -0.2114 | 0.0179 | 0.2293 | 1,485.113 | 0.13803 | -451.345314 | -451.336494 | -451.335549 | -451.379667 | 31.761 | NC1=NN(CCO)C=N1 | Nc1ncn(CCO)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 128.135 | 31.5202 | -1.1474 | 5 | 2 |
43,614 | 6.29873 | 0.65138 | 0.64222 | 2.3676 | 88.04 | -0.2586 | -0.0412 | 0.2174 | 1,686.5053 | 0.099439 | -399.488439 | -399.480088 | -399.479143 | -399.522187 | 30.454 | N=C1CC(O1)C#CC#C | C#CC#CC1CC(=N)O1 | false | CCCCC1CC(C)C1 | N=C1CCO1 | 119.123 | 33.8257 | 0.38917 | 2 | 1 |
52,782 | 3.09603 | 0.93676 | 0.81543 | 4.6439 | 78.5 | -0.2616 | 0.0126 | 0.2742 | 1,452.3527 | 0.133069 | -421.838396 | -421.828814 | -421.82787 | -421.874647 | 33.661 | CC#CC1(C)CC(=O)O1 | CC#CC1(C)CC(=O)O1 | true | CCCC1(C)CC(C)C1 | O=C1CCO1 | 124.139 | 32.564 | 0.7153 | 2 | 0 |
46,126 | 3.23984 | 1.12276 | 0.91302 | 4.932 | 65.45 | -0.2788 | 0.0104 | 0.2892 | 1,216.4922 | 0.114333 | -454.009593 | -454.001649 | -454.000704 | -454.043019 | 28.501 | O=C1NC(CC#N)CO1 | N#CCC1COC(=O)N1 | false | CCCC1CCC(C)C1 | O=C1NCCO1 | 126.115 | 28.5017 | 0.00848 | 3 | 1 |
107,155 | 4.05704 | 0.99316 | 0.92961 | 1.4729 | 83.72 | -0.2412 | 0.0769 | 0.3181 | 1,340.8936 | 0.182413 | -387.041129 | -387.032391 | -387.031447 | -387.07449 | 34.204 | OCC12CC1C1(CC1)C2 | OCC12CC1C1(CC1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CC3)C12 | 124.183 | 33.9098 | 1.1689 | 1 | 1 |
15,878 | 2.35761 | 1.9967 | 1.25995 | 1.4186 | 68.54 | -0.2433 | -0.0325 | 0.2108 | 1,004.4956 | 0.151717 | -384.936725 | -384.928038 | -384.927094 | -384.970669 | 30.957 | CC1OC(C)C1C=O | CC1OC(C)C1C=O | true | CCC1C(C)CC1C | C1COC1 | 114.144 | 29.563 | 0.6087 | 2 | 0 |
112,367 | 2.193 | 1.44698 | 0.92015 | 1.7775 | 74.23 | -0.2588 | -0.0419 | 0.2169 | 1,265.9025 | 0.146589 | -439.13204 | -439.123137 | -439.122193 | -439.166678 | 32.296 | CCC1OC(=N)CC1=O | CCC1OC(=N)CC1=O | true | CCC1CC(C)CC1C | N=C1CC(=O)CO1 | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
119,205 | 1.8367 | 1.40694 | 0.93155 | 2.2712 | 79.38 | -0.2402 | 0.0283 | 0.2685 | 1,326.284 | 0.155286 | -422.963374 | -422.953298 | -422.952354 | -422.998498 | 37.071 | CCOC1(CC1O)C#C | C#CC1(OCC)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
85,259 | 2.53794 | 1.58252 | 1.19158 | 5.4212 | 71.86 | -0.2532 | 0.0047 | 0.2579 | 1,083.125 | 0.14844 | -439.107957 | -439.0998 | -439.098855 | -439.140965 | 30.913 | CC1CC2(CN2)C(=O)O1 | CC1CC2(CN2)C(=O)O1 | true | CC1CC(C)C2(CC2)C1 | O=C1OCCC12CN2 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
64,474 | 2.52824 | 1.4504 | 1.16699 | 2.3239 | 80.78 | -0.2365 | 0.0042 | 0.2407 | 1,158.6346 | 0.182102 | -424.224446 | -424.215222 | -424.214278 | -424.258517 | 35.41 | CC1(O)COCCC=C1 | CC1(O)C=CCCOC1 | false | CC1(C)CCCCCC1 | C1=CCCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
123,599 | 4.17926 | 1.65132 | 1.42372 | 3.4924 | 74.17 | -0.2236 | 0.0278 | 0.2514 | 905.1714 | 0.129162 | -396.871287 | -396.865196 | -396.864252 | -396.901537 | 25.281 | C1C2CN1C1=NNC=C21 | c1[nH]nc2c1C1CN2C1 | false | C1CC2C3CC(C3)C2C1 | c1[nH]nc2c1C1CN2C1 | 121.143 | 33.5417 | 0.3269 | 2 | 1 |
27,197 | 3.45785 | 1.63757 | 1.11903 | 2.9149 | 75.53 | -0.1883 | -0.005 | 0.1833 | 1,023.4266 | 0.114964 | -416.846014 | -416.838741 | -416.837796 | -416.877689 | 27.649 | CC1=C2N=CNC2=CO1 | Cc1occ2[nH]cnc12 | false | CC1CCC2CCCC12 | c1nc2cocc2[nH]1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
60,073 | 2.35115 | 1.12798 | 0.96927 | 3.6695 | 79.72 | -0.2967 | 0.0034 | 0.3001 | 1,341.5102 | 0.168633 | -403.147567 | -403.137641 | -403.136697 | -403.182774 | 36.079 | CC(C)CC1(CO1)C#N | CC(C)CC1(C#N)CO1 | false | CCC1(CC(C)C)CC1 | C1CO1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
59,081 | 2.17232 | 1.47993 | 1.11299 | 4.715 | 77.18 | -0.2405 | 0.0272 | 0.2677 | 1,167.3901 | 0.158041 | -419.186605 | -419.177043 | -419.176099 | -419.220831 | 35.115 | CN(C)C1C(O)C1C#N | CN(C)C1C(O)C1C#N | true | CCC1C(C)C1C(C)C | C1CC1 | 126.159 | 32.5848 | -0.56912 | 3 | 1 |
131,820 | 5.54908 | 0.66666 | 0.65103 | 7.1665 | 73.16 | -0.2473 | 0.0184 | 0.2657 | 1,702.4563 | 0.148602 | -435.270227 | -435.261219 | -435.260274 | -435.306171 | 31.162 | OCCCN1C=NN=C1 | OCCCn1cnnc1 | false | CCCCC1CCCC1 | c1nnc[nH]1 | 127.147 | 31.7248 | -0.3395 | 4 | 1 |
109,744 | 2.56761 | 1.11611 | 1.01866 | 2.6177 | 81.56 | -0.2185 | 0.0169 | 0.2354 | 1,321.5003 | 0.180955 | -420.416994 | -420.406481 | -420.405537 | -420.452607 | 37.978 | CCN1C(C)C1C(N)=O | CCN1C(C)C1C(N)=O | true | CCC1C(C)C1C(C)C | C1CN1 | 128.175 | 34.8244 | -0.4357 | 2 | 1 |
129,196 | 3.6544 | 1.22109 | 0.91526 | 1.7611 | 85.05 | -0.217 | -0.0714 | 0.1456 | 1,187.1301 | 0.102269 | -395.70855 | -395.701012 | -395.700068 | -395.740603 | 28.891 | N=C1NN=CC(=C1)C#C | C#Cc1cn[nH]c(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccn[nH]1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
120,665 | 3.02429 | 0.96942 | 0.83322 | 2.1689 | 76.43 | -0.2419 | 0.0607 | 0.3027 | 1,447.7041 | 0.16988 | -440.214715 | -440.205328 | -440.204384 | -440.25001 | 33.334 | COCC1NC11COC1 | COCC1NC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 129.159 | 32.3497 | -0.6264 | 3 | 1 |
128,388 | 2.84403 | 1.55185 | 1.01035 | 3.5499 | 72.26 | -0.2418 | -0.0839 | 0.1579 | 1,098.2927 | 0.100015 | -466.0952 | -466.086878 | -466.085933 | -466.129086 | 29.315 | CNC1=NON=NC1=N | CNc1nonnc1=N | false | CCC1CCCCC1C | N=c1cnonn1 | 127.107 | 27.4944 | -1.01423 | 6 | 2 |
49,781 | 2.21702 | 1.58969 | 1.01158 | 4.4075 | 74.09 | -0.2348 | -0.0227 | 0.2121 | 1,127.8598 | 0.113452 | -416.84856 | -416.840471 | -416.839527 | -416.882666 | 28.634 | O=CN1C=CCC1C#N | N#CC1CC=CN1C=O | false | CCC1CCCC1CC | C1=CNCC1 | 122.127 | 31.061 | 0.25438 | 2 | 0 |
102,209 | 3.34027 | 0.88141 | 0.73382 | 4.6536 | 73.25 | -0.2847 | -0.0053 | 0.2794 | 1,463.1521 | 0.135061 | -418.031785 | -418.022092 | -418.021148 | -418.067146 | 33.825 | OCC(CC#N)CC#N | N#CCC(CO)CC#N | false | CCCC(CC)CCC | 124.143 | 31.0358 | 0.42226 | 3 | 1 | |
121,915 | 3.24315 | 0.70115 | 0.60599 | 0.6417 | 86.84 | -0.2475 | 0.0772 | 0.3247 | 1,943.199 | 0.225124 | -426.630746 | -426.618676 | -426.617732 | -426.669142 | 42.713 | CCCOC(C)C(C)O | CCCOC(C)C(C)O | true | CCCCC(C)C(C)C | 132.203 | 37.3858 | 1.1823 | 2 | 1 | |
81,585 | 3.4413 | 1.20473 | 1.04922 | 2.1579 | 83.1 | -0.2306 | 0.0776 | 0.3081 | 1,229.0599 | 0.184415 | -383.155424 | -383.147194 | -383.14625 | -383.188519 | 32.059 | CC1C2CN1C2C1CN1 | CC1C2CN1C2C1CN1 | true | CC1C2CC1C2C1CC1 | C1NC1C1C2CN1C2 | 124.187 | 35.2367 | -0.3393 | 2 | 1 |
34,809 | 4.1246 | 1.32521 | 1.24531 | 6.6687 | 72.66 | -0.2568 | 0.033 | 0.2898 | 1,008.0178 | 0.127863 | -396.86536 | -396.858823 | -396.857879 | -396.896233 | 26.575 | N#CC1C2NC1C1NC21 | N#CC1C2NC1C1NC21 | true | CCC1C2CC1C1CC21 | C1C2NC1C1NC21 | 121.143 | 30.5264 | -1.17942 | 3 | 2 |
60,625 | 3.04287 | 1.07699 | 0.85691 | 6.2257 | 68.19 | -0.2573 | 0.0091 | 0.2664 | 1,334.0343 | 0.146503 | -476.230338 | -476.22093 | -476.219986 | -476.265358 | 33.976 | CC1OC1C([NH3+])C([O-])=O | CC1OC1C([NH3+])C(=O)[O-] | false | CC(C)C(C)C1CC1C | C1CO1 | 131.131 | 26.0181 | -2.8659 | 3 | 1 |
14,818 | 2.79273 | 2.00691 | 1.35332 | 4.6027 | 58.37 | -0.2785 | -0.0515 | 0.227 | 874.6571 | 0.094434 | -398.585807 | -398.578298 | -398.577353 | -398.618777 | 25.361 | O=CC1COC1C#N | N#CC1OCC1C=O | false | CCC1CCC1CC | C1COC1 | 111.1 | 24.907 | -0.27612 | 3 | 0 |
52,657 | 3.46986 | 0.82388 | 0.68894 | 3.8231 | 82.04 | -0.2588 | 0.0082 | 0.267 | 1,614.4305 | 0.14431 | -401.935788 | -401.924872 | -401.923928 | -401.973379 | 37.108 | CC#CC(C)C(O)C#N | CC#CC(C)C(O)C#N | true | CCCC(C)C(C)CC | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
93,455 | 2.89486 | 1.42745 | 0.99777 | 0.7251 | 72.54 | -0.2584 | -0.0207 | 0.2377 | 1,156.7631 | 0.137022 | -455.194078 | -455.185829 | -455.184885 | -455.227198 | 30.891 | CC1OCC(=N)NC1=O | CC1OCC(=N)NC1=O | true | CC1CCC(C)C(C)C1 | N=C1COCC(=O)N1 | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
66,776 | 2.47162 | 2.219 | 1.7862 | 0.706 | 69.34 | -0.2266 | 0.0705 | 0.2971 | 843.9044 | 0.137475 | -421.773083 | -421.766404 | -421.76546 | -421.803807 | 27.54 | OC12C3C4C3C1OCC24 | OC12C3COC1C1C3C12 | false | CC12C3CCC1C1C3C12 | C1OC2C3C1C1C2C31 | 124.139 | 28.6498 | -0.3781 | 2 | 1 |
60,367 | 3.89695 | 0.61745 | 0.59535 | 2.2601 | 84.1 | -0.2718 | -0.0364 | 0.2354 | 1,960.5192 | 0.202438 | -425.447371 | -425.436298 | -425.435354 | -425.484617 | 39.632 | CC(C)CCC(O)C=O | CC(C)CCC(O)C=O | true | CCC(C)CCC(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
76,867 | 2.34666 | 1.70969 | 1.36499 | 1.648 | 81.91 | -0.2348 | 0.0133 | 0.2481 | 1,051.7725 | 0.184231 | -387.092219 | -387.084027 | -387.083083 | -387.124766 | 32.848 | CC1C(O)C2C=CCC12 | CC1C(O)C2C=CCC12 | true | CC1C(C)C2CCCC12 | C1=CC2CCC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
70,938 | 3.52661 | 1.53501 | 1.31476 | 1.5744 | 67.81 | -0.2459 | 0.0634 | 0.3093 | 973.9854 | 0.136193 | -458.871561 | -458.864246 | -458.863301 | -458.903347 | 28.991 | OC12CC3(C1)OCOC23 | OC12CC3(C1)OCOC23 | true | CC12CC3(CCCC13)C2 | C1OC2C3CC2(C3)O1 | 128.127 | 27.7398 | -0.3634 | 3 | 1 |
21,247 | 3.59072 | 1.93209 | 1.26766 | 4.0974 | 58.78 | -0.2047 | -0.0189 | 0.1859 | 894.6749 | 0.094639 | -431.879635 | -431.871933 | -431.870989 | -431.912364 | 27.065 | COC1=C(N)ON=N1 | COc1nnoc1N | false | CCC1CCCC1C | c1conn1 | 115.092 | 25.2624 | -0.3396 | 5 | 1 |
113,225 | 3.61358 | 0.89132 | 0.87362 | 2.1724 | 84 | -0.2279 | 0.0859 | 0.3138 | 1,478.0454 | 0.191942 | -404.298735 | -404.288713 | -404.287769 | -404.334139 | 36.812 | CCN1CC1(C)C1CO1 | CCN1CC1(C)C1CO1 | true | CCC1CC1(C)C1CC1 | C1NC1C1CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
633 | 7.06864 | 3.21566 | 2.41699 | 3.0016 | 47.01 | -0.2459 | 0.0373 | 0.2831 | 527.9789 | 0.097247 | -302.558699 | -302.552674 | -302.55173 | -302.588453 | 21.345 | NC(=O)N1CC1 | NC(=O)N1CC1 | true | CC(C)C1CC1 | C1CN1 | 86.094 | 21.1564 | -0.6193 | 1 | 1 |
72,212 | 3.21649 | 1.56823 | 1.306 | 0.4443 | 87.58 | -0.2189 | 0.0259 | 0.2448 | 1,059.885 | 0.185055 | -349.950525 | -349.943016 | -349.942071 | -349.981843 | 31.352 | CC12CC3CC=CC1C23 | CC12CC3CC=CC1C32 | false | CC12CC3CCCC1C32 | C1=CC2C3CC(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
99,052 | 3.98553 | 0.72877 | 0.67107 | 3.9581 | 80.47 | -0.2633 | -0.0281 | 0.2352 | 1,714.4096 | 0.168069 | -403.198116 | -403.187455 | -403.186511 | -403.235003 | 37.023 | CCC(=O)CC(C)C#N | CCC(=O)CC(C)C#N | true | CCC(C)CC(C)CC | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
45,625 | 5.18386 | 0.98592 | 0.88462 | 1.985 | 71.91 | -0.2481 | -0.0223 | 0.2257 | 1,272.7681 | 0.126448 | -434.092339 | -434.084641 | -434.083697 | -434.125147 | 28.584 | O=C1CN=C(N1)C1CN1 | O=C1CN=C(C2CN2)N1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(C2CN2)N1 | 125.131 | 32.2354 | -1.5135 | 3 | 2 |
29,248 | 3.26393 | 1.41008 | 0.98595 | 2.4747 | 73.97 | -0.1946 | -0.0182 | 0.1763 | 1,115.2549 | 0.116089 | -450.200187 | -450.192412 | -450.191468 | -450.232251 | 30.248 | NC1=CNC(=O)NC1=N | N=c1[nH]c(=O)[nH]cc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]c(=O)[nH]1 | 126.119 | 31.6805 | -1.23533 | 3 | 4 |
127,804 | 3.498 | 1.15566 | 0.89187 | 1.8491 | 66.11 | -0.2645 | -0.0327 | 0.2318 | 1,211.3457 | 0.100534 | -470.0124 | -470.004149 | -470.003204 | -470.046561 | 27.916 | CN1N=NC=C1OC=O | Cn1nncc1OC=O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.103 | 27.695 | -0.6497 | 5 | 0 |
7,283 | 3.99959 | 1.06879 | 0.89548 | 3.0346 | 72.24 | -0.2483 | -0.0168 | 0.2315 | 1,306.036 | 0.17357 | -386.155611 | -386.145639 | -386.144695 | -386.190673 | 35.417 | CC(C)C(O)CC=O | CC(C)C(O)CC=O | true | CCCC(C)C(C)C | 116.16 | 31.5258 | 0.5923 | 2 | 1 | |
101,748 | 3.18411 | 0.80205 | 0.73405 | 2.3327 | 82.35 | -0.2397 | 0.0754 | 0.3151 | 1,657.6355 | 0.203934 | -425.396699 | -425.386167 | -425.385223 | -425.433793 | 36.97 | COC(C)CC1COC1 | COC(C)CC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
81,853 | 2.67091 | 1.41315 | 1.05388 | 1.7651 | 84.51 | -0.2175 | 0.0191 | 0.2366 | 1,208.3705 | 0.181794 | -387.094866 | -387.085849 | -387.084904 | -387.127808 | 35.664 | CC1C2CC2(O)C=C1C | CC1=CC2(O)CC2C1C | false | CC1CC2(C)CC2C1C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
54,821 | 2.81249 | 1.58829 | 1.45242 | 2.8864 | 72.41 | -0.2366 | 0.0017 | 0.2383 | 970.8084 | 0.137784 | -418.029269 | -418.021617 | -418.020673 | -418.061416 | 29.956 | NC(=O)N1C2CC=CC12 | NC(=O)N1C2C=CCC21 | false | CC(C)C1C2CCCC21 | C1=CC2NC2C1 | 124.143 | 32.7554 | 0.0778 | 1 | 1 |
40,516 | 3.21165 | 1.35158 | 1.15869 | 2.1784 | 75.15 | -0.2205 | 0.0606 | 0.2811 | 1,111.8829 | 0.160993 | -419.122888 | -419.115041 | -419.114097 | -419.155587 | 30.229 | C1NC1C12COC1CN2 | C1NC1C12COC1CN2 | true | C1CC1C12CCC1CC2 | C1NC1C12COC1CN2 | 126.159 | 32.2644 | -1.301 | 3 | 2 |
20,419 | 6.07338 | 1.49123 | 1.26176 | 2.5956 | 67.5 | -0.2024 | 0.0249 | 0.2273 | 931.0679 | 0.121615 | -358.822755 | -358.816059 | -358.815115 | -358.854299 | 25.021 | C1CN1C1=CNN=C1 | c1n[nH]cc1N1CC1 | false | C1CCC(C2CC2)C1 | c1n[nH]cc1N1CC1 | 109.132 | 30.8007 | 0.2297 | 2 | 1 |
63,175 | 2.36568 | 1.66215 | 1.31806 | 2.5885 | 70.98 | -0.2316 | 0.0595 | 0.2911 | 1,038.8552 | 0.158218 | -460.145545 | -460.136805 | -460.135861 | -460.178058 | 34.238 | CC1(O)C2COCC12O | CC1(O)C2COCC21O | false | CC1(C)C2CCCC21C | C1OCC2CC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
17,606 | 4.42534 | 1.42427 | 1.16644 | 2.5265 | 60.33 | -0.2494 | -0.0741 | 0.1753 | 988.0053 | 0.107518 | -415.879475 | -415.871643 | -415.870699 | -415.912205 | 27.864 | NC(=O)C(=O)C1CN1 | NC(=O)C(=O)C1CN1 | true | CC(C)C(C)C1CC1 | C1CN1 | 114.104 | 25.9921 | -1.9874 | 3 | 2 |
43,713 | 4.94952 | 1.07327 | 1.03088 | 2.9905 | 78.1 | -0.2456 | 0.0286 | 0.2743 | 1,199.3328 | 0.148327 | -401.913228 | -401.9057 | -401.904756 | -401.945317 | 29.696 | N=C1CC2(O1)C1CCC21 | N=C1CC2(O1)C1CCC12 | false | CC1CC2(C1)C1CCC12 | N=C1CC2(O1)C1CCC12 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
96,158 | 2.54753 | 1.41216 | 0.99912 | 1.2028 | 85.34 | -0.2416 | 0.0841 | 0.3257 | 1,262.4796 | 0.207969 | -388.286818 | -388.278314 | -388.277369 | -388.319453 | 34.222 | CC1COCC2CC2C1 | CC1COCC2CC2C1 | true | CC1CCCC2CC2C1 | C1COCC2CC2C1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
17,037 | 3.83537 | 1.69998 | 1.38047 | 1.1807 | 65.55 | -0.2426 | -0.0385 | 0.2041 | 911.907 | 0.128927 | -383.672785 | -383.665413 | -383.664468 | -383.704562 | 27.357 | CC1C2OC1C2C=O | CC1C2OC1C2C=O | true | CCC1C2CC1C2C | C1C2CC1O2 | 112.128 | 27.379 | 0.2186 | 2 | 0 |
42,197 | 2.92496 | 1.37127 | 1.03432 | 4.5215 | 76.59 | -0.2788 | -0.082 | 0.1968 | 1,130.3772 | 0.124251 | -400.745178 | -400.737118 | -400.736174 | -400.77833 | 29.701 | O=C(C#N)C12CC1CC2 | N#CC(=O)C12CCC1C2 | false | CCC(C)C12CCC1C2 | C1CC2CC12 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
18,845 | 4.08611 | 2.56163 | 2.08019 | 3.8861 | 60.91 | -0.2243 | -0.0238 | 0.2005 | 661.0239 | 0.097044 | -361.431674 | -361.426221 | -361.425277 | -361.461015 | 22.082 | O=C1C2C3C=CN1C23 | O=C1C2C3C=CN1C32 | false | CC1C2CCC3C1C23 | O=C1C2C3C=CN1C32 | 107.112 | 26.754 | -0.0295 | 1 | 0 |
130,380 | 7.14568 | 0.86113 | 0.77572 | 8.1861 | 63.75 | -0.2478 | -0.043 | 0.2048 | 1,346.6839 | 0.077739 | -505.970009 | -505.962331 | -505.961387 | -506.002743 | 27.059 | NC=NC1=NOC(=O)O1 | NC=Nc1noc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1ocno1 | 129.075 | 27.3784 | -0.7537 | 5 | 1 |
6,585 | 4.02114 | 1.78394 | 1.5676 | 1.5667 | 74.95 | -0.2326 | 0.0862 | 0.3189 | 915.1661 | 0.177197 | -349.000957 | -348.993309 | -348.992364 | -349.032071 | 30.861 | CC12CC(C)(C1)OC2 | CC12COC(C)(C1)C2 | false | CC12CCC(C)(C1)C2 | C1OC2CC1C2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
28,841 | 3.23179 | 1.42707 | 1.07098 | 4.3946 | 82.93 | -0.2179 | -0.0723 | 0.1455 | 1,085.5607 | 0.114863 | -413.005963 | -412.99836 | -412.997415 | -413.038106 | 29.276 | NC1=NC=CC(=N)N=C1 | N=c1ccnc(N)cn1 | false | CC1CCCC(C)CC1 | N=c1ccnccn1 | 122.131 | 32.2991 | -0.46173 | 4 | 2 |
46,604 | 2.96728 | 1.79114 | 1.39333 | 4.5815 | 64.45 | -0.2657 | -0.0141 | 0.2516 | 920.7302 | 0.113493 | -457.744158 | -457.737376 | -457.736432 | -457.775291 | 26.464 | O=C1OCC23CCC12O3 | O=C1OCC23CCC12O3 | true | CC1CCC23CCC12C3 | O=C1OCC23CCC12O3 | 126.111 | 26.74 | -0.1552 | 3 | 0 |
100,952 | 2.65966 | 0.91985 | 0.80396 | 3.1365 | 71.59 | -0.2447 | 0.0657 | 0.3104 | 1,498.2622 | 0.179846 | -498.471682 | -498.460609 | -498.459665 | -498.508392 | 38.973 | COC(CO)C(O)CO | COC(CO)C(O)CO | true | CCC(C)C(CC)CC | 136.147 | 30.9754 | -1.6531 | 4 | 3 | |
92,291 | 2.70836 | 1.71693 | 1.35861 | 2.3499 | 71.72 | -0.2446 | 0.0224 | 0.267 | 995.0536 | 0.149082 | -439.081602 | -439.073838 | -439.072894 | -439.114399 | 29.233 | CC1OC2CN=COC12 | CC1OC2CN=COC12 | true | CC1CC2CCCCC12 | C1=NCC2OCC2O1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
7,571 | 3.11134 | 1.9645 | 1.49097 | 3.0754 | 64.26 | -0.24 | 0.0359 | 0.2758 | 885.1276 | 0.141559 | -401.026064 | -401.017594 | -401.01665 | -401.060919 | 31.356 | NC(=O)C1(O)CCC1 | NC(=O)C1(O)CCC1 | true | CC(C)C1(C)CCC1 | C1CCC1 | 115.132 | 27.9952 | -0.6133 | 2 | 2 |
97,290 | 1.94729 | 1.06681 | 0.72277 | 2.854 | 76.45 | -0.2529 | -0.048 | 0.2049 | 1,529.8199 | 0.132816 | -455.170938 | -455.160909 | -455.159965 | -455.207631 | 33.396 | CN=CN(CC=O)C=O | CN=CN(C=O)CC=O | false | CCCC(CC)CCC | 128.131 | 33.25 | -0.6982 | 3 | 0 | |
116,952 | 4.52757 | 0.50842 | 0.47249 | 1.2257 | 92.82 | -0.2375 | 0.0558 | 0.2933 | 2,424.6235 | 0.202535 | -388.275984 | -388.264232 | -388.263288 | -388.316093 | 40.943 | CCCC#CCC(C)O | CCCC#CCC(C)O | true | CCCCCCC(C)C | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
64,638 | 2.37234 | 1.63973 | 1.42582 | 4.0752 | 62.53 | -0.2989 | -0.0578 | 0.2411 | 949.8036 | 0.088863 | -452.795859 | -452.788061 | -452.787117 | -452.82838 | 27.914 | CC1(N=COC1=O)C#N | CC1(C#N)N=COC1=O | false | CCC1(C)CCCC1C | O=C1CN=CO1 | 124.099 | 28.602 | -0.14622 | 4 | 0 |
84,535 | 2.46917 | 1.52936 | 1.24891 | 4.4811 | 74.2 | -0.2274 | -0.0146 | 0.2128 | 1,047.4642 | 0.13594 | -421.81984 | -421.811858 | -421.810914 | -421.852465 | 30.389 | OC1C=CC2C(C=O)C12 | O=CC1C2C=CC(O)C12 | false | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 124.139 | 31.6808 | -0.0218 | 2 | 1 |
74,767 | 4.14639 | 1.1397 | 1.06056 | 2.0539 | 80.83 | -0.2331 | -0.0063 | 0.2268 | 1,177.9529 | 0.134562 | -384.609313 | -384.601268 | -384.600323 | -384.641699 | 31.274 | CC1=CC2OC1C2C#C | C#CC1C2C=C(C)C1O2 | false | CCC1C2CC(C)C1C2 | C1=CC2CC1O2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
16,633 | 3.31138 | 2.32709 | 1.54488 | 3.7321 | 64.82 | -0.2229 | 0.057 | 0.2799 | 824.5842 | 0.132361 | -379.951665 | -379.94447 | -379.943526 | -379.983025 | 27.093 | CN1C2CC2NC1=O | CN1C(=O)NC2CC21 | false | CC1CC2CC2C1C | O=C1NC2CC2N1 | 112.132 | 28.4877 | -0.2177 | 1 | 1 |
23,880 | 3.44931 | 1.49454 | 1.2871 | 3.6707 | 49.62 | -0.2527 | 0.0029 | 0.2556 | 940.4824 | 0.090891 | -526.287383 | -526.279059 | -526.278115 | -526.320888 | 29.186 | CN=C(N)C(F)(F)F | CN=C(N)C(F)(F)F | true | CCC(C)C(C)(C)C | 126.081 | 23.6014 | 0.5357 | 1 | 1 | |
5,249 | 6.34993 | 1.0126 | 0.9323 | 1.7983 | 78.26 | -0.1986 | 0.0515 | 0.2502 | 1,288.2265 | 0.166915 | -327.972005 | -327.963744 | -327.9628 | -328.005394 | 30.605 | CCCC1=CNC=C1 | CCCc1cc[nH]c1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 109.172 | 34.7877 | 1.9672 | 0 | 1 |
133,443 | 3.24375 | 1.46754 | 1.01041 | 0.7889 | 63 | -0.2643 | -0.0759 | 0.1884 | 1,041.364 | 0.077696 | -510.067953 | -510.060762 | -510.059818 | -510.100078 | 26.757 | FC1=NOC(=N)NC1=N | N=c1[nH]c(=N)c(F)no1 | false | CC1CCC(C)C(C)C1 | N=c1cnoc(=N)[nH]1 | 130.082 | 22.5211 | -0.89926 | 4 | 3 |
105,062 | 2.16705 | 1.54695 | 1.26661 | 1.4306 | 78.41 | -0.2355 | 0.0705 | 0.306 | 1,134.3403 | 0.179447 | -424.176566 | -424.166624 | -424.16568 | -424.211522 | 37.249 | COC1(CC1)C1(O)CC1 | COC1(C2(O)CC2)CC1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CC1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
4,085 | 3.64961 | 1.91681 | 1.25682 | 3.5563 | 69.28 | -0.202 | -0.0566 | 0.1453 | 886.9405 | 0.096208 | -394.754336 | -394.747078 | -394.746134 | -394.786368 | 26.477 | ON=C1C=CNC1=N | N=C1NC=CC1=NO | false | CCC1CCCC1C | N=C1C=CNC1=N | 111.104 | 29.2239 | -0.08923 | 3 | 3 |
124,365 | 4.98941 | 0.98804 | 0.82906 | 2.5898 | 74.12 | -0.218 | 0.0102 | 0.2281 | 1,333.3526 | 0.125838 | -434.127186 | -434.118713 | -434.117769 | -434.16168 | 30.318 | CC(=O)NC1=NNC=C1 | CC(=O)Nc1cc[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.8914 | 0.3681 | 2 | 2 |
19,157 | 2.86518 | 1.91204 | 1.39334 | 1.6987 | 71.17 | -0.2432 | 0.0768 | 0.3199 | 957.8369 | 0.164954 | -365.005503 | -364.997155 | -364.996211 | -365.038186 | 31.199 | COC1(CC1)C1NC1 | COC1(C2CN2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1C1CN1 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
101,151 | 3.68747 | 0.85445 | 0.8233 | 2.6752 | 81.39 | -0.2377 | 0.0142 | 0.2519 | 1,494.8511 | 0.182845 | -424.234636 | -424.225171 | -424.224227 | -424.269596 | 35.128 | OCC(O)C1=CCCC1 | OCC(O)C1=CCCC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 128.171 | 35.0266 | 0.4499 | 2 | 2 |
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