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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,633 | 3.7701 | 0.72024 | 0.64958 | 0.8481 | 90.37 | -0.241 | 0.085 | 0.3261 | 1,868.3416 | 0.227592 | -389.484925 | -389.474172 | -389.473228 | -389.521744 | 38.933 | CCCOC1CCC1C | CCCOC1CCC1C | true | CCCCC1CCC1C | C1CCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
35,921 | 3.13488 | 1.39391 | 1.07267 | 5.4809 | 72.4 | -0.2506 | 0.0218 | 0.2724 | 1,105.2292 | 0.138307 | -417.995767 | -417.988182 | -417.987238 | -418.027999 | 29.03 | N#CC1NCCC2OC12 | N#CC1NCCC2OC12 | true | CCC1CCCC2CC12 | C1CC2OC2CN1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
115,529 | 2.32002 | 1.12709 | 1.00139 | 4.1675 | 86.64 | -0.2944 | 0.0335 | 0.3278 | 1,353.7927 | 0.193713 | -367.232768 | -367.222882 | -367.221938 | -367.267376 | 36.889 | CCC1CCC1(C)C#N | CCC1CCC1(C)C#N | true | CCC1CCC1(C)CC | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
70,545 | 2.76152 | 1.4881 | 1.16354 | 3.296 | 80.37 | -0.251 | 0.032 | 0.283 | 1,121.8013 | 0.172343 | -403.163355 | -403.155112 | -403.154168 | -403.195885 | 32.439 | CC12CC1COC(=N)C2 | CC12CC(=N)OCC1C2 | false | CC1CCC2CC2(C)C1 | N=C1CC2CC2CO1 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
85,271 | 2.48119 | 1.51053 | 1.14097 | 2.6515 | 75.92 | -0.2357 | -0.0092 | 0.2265 | 1,117.2123 | 0.158802 | -423.051032 | -423.042414 | -423.04147 | -423.083975 | 33.327 | CC12CC1C(=O)CC2O | CC12CC1C(=O)CC2O | true | CC1CC(C)C2(C)CC12 | O=C1CCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
41,507 | 2.98496 | 1.60098 | 1.08955 | 2.1371 | 80.1 | -0.2371 | 0.007 | 0.2441 | 1,095.1039 | 0.149418 | -401.936705 | -401.929141 | -401.928196 | -401.969008 | 29.128 | C1CC2=CCN=COC12 | C1=NCC=C2CCC2O1 | false | C1CCC2CCC2CC1 | C1=NCC=C2CCC2O1 | 123.155 | 35.549 | 1.1337 | 2 | 0 |
62,681 | 2.44634 | 1.73799 | 1.30055 | 1.0753 | 74.87 | -0.226 | 0.0575 | 0.2834 | 1,038.9767 | 0.15611 | -422.93548 | -422.926588 | -422.925644 | -422.968246 | 34.709 | CC1(C)C2C3OC3C12O | CC1(C)C2C3OC3C21O | false | CC1(C)C2C3CC3C21C | C1C2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
62,986 | 2.28217 | 1.60093 | 1.27617 | 4.171 | 72.65 | -0.2525 | 0.0264 | 0.2789 | 1,042.9217 | 0.135152 | -417.974175 | -417.965682 | -417.964738 | -418.006923 | 32.483 | CC1(O)C2NC2C1C#N | CC1(O)C(C#N)C2NC21 | false | CCC1C2CC2C1(C)C | C1CC2NC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
17,196 | 4.74312 | 1.61909 | 1.43735 | 1.4502 | 72.51 | -0.2512 | 0.0735 | 0.3248 | 912.6845 | 0.154294 | -347.726498 | -347.719484 | -347.71854 | -347.757213 | 28.508 | OC1C2CC1C21CC1 | OC1C2CC1C21CC1 | true | CC1C2CC1C21CC1 | C1C2CC1C21CC1 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
16,518 | 3.42475 | 2.28889 | 1.77006 | 0.1917 | 77.54 | -0.2456 | 0.0956 | 0.3412 | 836.5689 | 0.179571 | -311.860085 | -311.853274 | -311.85233 | -311.890451 | 28.299 | CC12CCC3CC1C23 | CC12CCC3CC1C32 | false | CC12CCC3CC1C32 | C1CC2C3CC1C23 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
8,830 | 3.07155 | 1.59762 | 1.14191 | 3.9089 | 58.68 | -0.2748 | -0.0161 | 0.2587 | 1,015.281 | 0.105895 | -415.887385 | -415.878323 | -415.877379 | -415.922966 | 29.672 | COC(=O)C(N)C#N | COC(=O)C(N)C#N | true | CCC(C)C(C)CC | 114.104 | 25.6044 | -0.98972 | 4 | 1 | |
76,678 | 2.91511 | 1.0318 | 0.91182 | 3.2944 | 86.26 | -0.2258 | 0.0779 | 0.3037 | 1,412.2617 | 0.205502 | -384.412914 | -384.402913 | -384.401969 | -384.448407 | 36.936 | CC1C(C)N1CC1CN1 | CC1C(C)N1CC1CN1 | true | CC1C(C)C1CC1CC1 | C1NC1CN1CC1 | 126.203 | 37.4207 | 0.0508 | 2 | 1 |
23,719 | 6.03645 | 1.56275 | 1.24138 | 1.9966 | 55.86 | -0.247 | -0.0592 | 0.1878 | 849.3959 | 0.073455 | -438.740947 | -438.73511 | -438.734166 | -438.770982 | 22.183 | OC1=NC=C(F)N=C1 | Oc1cnc(F)cn1 | false | CC1CCC(C)CC1 | c1cnccn1 | 114.079 | 23.6548 | 0.3213 | 3 | 1 |
114,835 | 3.1799 | 1.30492 | 1.24146 | 2.1529 | 77.71 | -0.2353 | 0.0809 | 0.3162 | 1,128.3327 | 0.184824 | -424.227407 | -424.219491 | -424.218547 | -424.259852 | 31.202 | COC1CC2CC1CO2 | COC1CC2CC1CO2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
103,514 | 2.91163 | 1.322 | 1.26503 | 2.0254 | 75.48 | -0.2479 | -0.0128 | 0.2351 | 1,107.0609 | 0.158349 | -423.011922 | -423.003363 | -423.002419 | -423.044824 | 33.228 | CCC1(O)C=CC2OC12 | CCC1(O)C=CC2OC21 | false | CCC1(C)CCC2CC21 | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
42,458 | 7.49646 | 0.65507 | 0.60692 | 2.3315 | 69.64 | -0.2807 | -0.0145 | 0.2662 | 1,694.8275 | 0.097615 | -436.68534 | -436.675871 | -436.674926 | -436.721887 | 31.778 | O=C(CC#C)OCC#N | C#CCC(=O)OCC#N | false | CCCCC(C)CCC | 123.111 | 30.022 | 0.07648 | 3 | 0 | |
11,300 | 4.97766 | 1.36947 | 1.23125 | 5.0762 | 61.52 | -0.2743 | 0.0164 | 0.2908 | 963.8057 | 0.119393 | -399.807672 | -399.800112 | -399.799168 | -399.840299 | 27.145 | OC1COC(C1)C#N | N#CC1CC(O)CO1 | false | CCC1CCC(C)C1 | C1CCOC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
8,548 | 4.0942 | 2.29573 | 1.89533 | 0.8025 | 67.17 | -0.2109 | 0.0643 | 0.2752 | 758.104 | 0.143114 | -363.794148 | -363.787746 | -363.786802 | -363.824214 | 25.95 | CC12CN3CC(O1)C23 | CC12CN3CC(O1)C32 | false | CC12CC3CC(C1)C32 | C1C2OC3CN1C23 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
113,085 | 2.15012 | 1.11367 | 0.91057 | 1.2255 | 74.26 | -0.248 | 0.0557 | 0.3037 | 1,371.3457 | 0.181133 | -461.330022 | -461.319735 | -461.318791 | -461.36563 | 37.338 | OCC1CC(CO)C1O | OCC1CC(CO)C1O | true | CCC1CC(CC)C1C | C1CCC1 | 132.159 | 31.7754 | -1.032 | 3 | 3 |
39,532 | 3.93241 | 1.47687 | 1.24861 | 0.2782 | 85.98 | -0.2058 | 0.0186 | 0.2244 | 1,039.0535 | 0.16215 | -348.764184 | -348.757419 | -348.756475 | -348.79487 | 28.701 | C1C=CC23C=CCC2C13 | C1=CC23C=CCC2C3C1 | false | C1CC2C3CCCC23C1 | C1=CC23C=CCC2C3C1 | 118.179 | 36.927 | 2.1386 | 0 | 0 |
52,894 | 1.94513 | 1.23722 | 0.83782 | 2.156 | 85.86 | -0.2472 | 0.0043 | 0.2516 | 1,419.5932 | 0.131083 | -384.612167 | -384.601866 | -384.600922 | -384.64838 | 36.099 | CC#CC1(OC1C)C#C | C#CC1(C#CC)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
20,438 | 5.02972 | 2.27456 | 1.60177 | 4.1923 | 58.01 | -0.2369 | 0.0197 | 0.2566 | 737.3829 | 0.099903 | -394.795657 | -394.789885 | -394.788941 | -394.825906 | 20.969 | C1CN2N=CN=C2O1 | c1nc2n(n1)CCO2 | false | C1CC2CCCC2C1 | c1nc2n(n1)CCO2 | 111.104 | 25.517 | -0.3295 | 4 | 0 |
51,473 | 2.88094 | 1.38199 | 1.21236 | 3.7134 | 67.6 | -0.241 | -0.0093 | 0.2318 | 1,062.2861 | 0.135216 | -458.937587 | -458.929517 | -458.928572 | -458.971702 | 29.182 | O=CCC1C2OCOC12 | O=CCC1C2OCOC12 | true | CCCC1C2CCCC12 | C1OC2CC2O1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
21,395 | 5.71768 | 2.3849 | 1.68293 | 0.6669 | 57.44 | -0.2326 | -0.0358 | 0.1968 | 676.3168 | 0.076037 | -389.740844 | -389.735657 | -389.734713 | -389.769962 | 20.023 | N1N=NN2C=CN=C12 | c1cn2nn[nH]c2n1 | false | C1CC2CCCC2C1 | c1cn2nn[nH]c2n1 | 109.092 | 25.1327 | -0.5476 | 4 | 1 |
8,977 | 4.66164 | 1.00856 | 0.82917 | 2.1258 | 74.01 | -0.2686 | -0.1206 | 0.148 | 1,241.1403 | 0.056957 | -380.091854 | -380.083936 | -380.082991 | -380.125051 | 26.496 | O=CC(=O)C#CC#C | C#CC#CC(=O)C=O | false | CCCCC(C)CC | 106.08 | 27.68 | -0.609 | 2 | 0 | |
22,007 | 4.02577 | 1.11347 | 0.87703 | 7.7136 | 83.68 | -0.1598 | -0.0201 | 0.1397 | 1,254.8826 | 0.124267 | -434.04394 | -434.035455 | -434.034511 | -434.077241 | 31.195 | CC(=N[O-])C1=[NH+]C=CN1 | CC(=N[O-])c1[nH]cc[nH+]1 | false | CCC(C)C1CCCC1 | c1c[nH+]c[nH]1 | 125.131 | 32.9264 | 0.1356 | 2 | 1 |
106,994 | 2.97731 | 1.30979 | 1.04037 | 2.5999 | 76.86 | -0.227 | -0.0128 | 0.2142 | 1,206.0262 | 0.157185 | -423.005588 | -422.99632 | -422.995375 | -423.03972 | 33.853 | COC12CC1C(C)C2=O | COC12CC1C(C)C2=O | true | CCC12CC1C(C)C2C | O=C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
129,400 | 5.01574 | 1.00192 | 0.84334 | 8.7077 | 67.27 | -0.269 | 0.0029 | 0.2719 | 1,277.2876 | 0.114543 | -446.305621 | -446.297576 | -446.296632 | -446.339435 | 29.09 | NC(=[NH2+])CC1=N[N-]N=N1 | NC(=[NH2+])Cc1nn[n-]n1 | false | CC(C)CC1CCCC1 | c1nn[n-]n1 | 126.123 | 27.9708 | -3.5124 | 3 | 2 |
36,175 | 3.66605 | 1.2337 | 1.13649 | 3.71 | 76.31 | -0.2401 | 0.0287 | 0.2688 | 1,101.7989 | 0.137236 | -380.790666 | -380.783304 | -380.78236 | -380.822993 | 28.455 | N#CCC12NC3C1CC23 | N#CCC12NC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3NC2C13 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
45,973 | 3.22601 | 1.51538 | 1.1218 | 2.4612 | 66.61 | -0.2579 | -0.0458 | 0.2121 | 1,023.6164 | 0.114086 | -453.968122 | -453.960647 | -453.959703 | -454.000755 | 27.703 | O=C1CNC(=O)N2CC12 | O=C1CNC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1CNC(=O)N2CC12 | 126.115 | 28.8997 | -1.0371 | 2 | 1 |
54,654 | 4.10474 | 1.12038 | 0.88496 | 3.4777 | 64.6 | -0.2573 | -0.0574 | 0.1999 | 1,208.7322 | 0.102178 | -470.094536 | -470.086573 | -470.085629 | -470.127415 | 29.203 | NC(=O)C1=NCC(=O)N1 | NC(=O)C1=NCC(=O)N1 | true | CC1CCC(C(C)C)C1 | O=C1CN=CN1 | 127.103 | 29.6391 | -2 | 3 | 2 |
93,467 | 2.99224 | 1.38631 | 0.97776 | 1.0467 | 72.1 | -0.2365 | -0.0085 | 0.228 | 1,159.7968 | 0.139563 | -451.377292 | -451.368994 | -451.36805 | -451.410233 | 31.447 | NC1CNC(=N)NC1=O | N=C1NCC(N)C(=O)N1 | false | CC1CCC(C)C(C)C1 | N=C1NCCC(=O)N1 | 128.135 | 31.8475 | -2.03213 | 3 | 4 |
22,534 | 1.84552 | 1.54305 | 1.12505 | 1.9588 | 77.88 | -0.248 | -0.0001 | 0.2479 | 1,210.8326 | 0.167674 | -440.224571 | -440.214454 | -440.21351 | -440.259504 | 37.129 | CCC(=NO)C1(C)CO1 | CCC(=NO)C1(C)CO1 | true | CCC(CC)C1(C)CC1 | C1CO1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
123,977 | 3.89423 | 1.66334 | 1.17387 | 2.3958 | 63.65 | -0.2406 | -0.027 | 0.2136 | 941.8162 | 0.092238 | -452.740286 | -452.734111 | -452.733167 | -452.771112 | 23.587 | C1N=COC2=C1C=NO2 | C1=NCc2cnoc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2cnoc2O1 | 124.099 | 29.327 | 0.5953 | 4 | 0 |
127,708 | 3.27136 | 1.4423 | 1.00734 | 7.1421 | 69.77 | -0.2313 | -0.0578 | 0.1735 | 1,090.6271 | 0.10053 | -469.999202 | -469.991286 | -469.990342 | -470.031831 | 29.068 | CN1N=NC(=O)C=C1O | Cn1nnc(=O)cc1O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]nn1 | 127.103 | 28.9378 | -1.1191 | 5 | 1 |
19,727 | 4.20852 | 2.39654 | 2.21447 | 2.7176 | 58.65 | -0.2407 | 0.0741 | 0.3148 | 672.4316 | 0.122425 | -399.760543 | -399.75522 | -399.754276 | -399.789698 | 22.247 | C1OC2OC1C1NC21 | C1OC2OC1C1NC21 | true | C1CC2CC1C1CC21 | C1OC2OC1C1NC21 | 113.116 | 25.3247 | -0.9181 | 3 | 1 |
394 | 7.30037 | 1.88258 | 1.63985 | 1.4336 | 60.24 | -0.2621 | 0.0721 | 0.3342 | 805.7386 | 0.164626 | -272.844804 | -272.836705 | -272.835761 | -272.876509 | 28.828 | CCC(O)CC | CCC(O)CC | true | CCC(C)CC | 88.15 | 26.5888 | 1.1673 | 1 | 1 | |
20,754 | 5.5925 | 1.60094 | 1.25435 | 5.4891 | 63.74 | -0.2665 | -0.0844 | 0.1821 | 907.1501 | 0.095186 | -398.613502 | -398.606682 | -398.605738 | -398.644577 | 25.096 | CC1=NOC(=O)C=C1 | Cc1ccc(=O)on1 | false | CC1CCC(C)CC1 | O=c1cccno1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
29,688 | 2.38055 | 1.51576 | 0.94517 | 1.5733 | 88.98 | -0.1666 | 0.0513 | 0.2179 | 1,282.7465 | 0.181803 | -383.312442 | -383.301832 | -383.300888 | -383.348318 | 37.749 | CN1C(C)=CC(N)=C1C | Cc1cc(N)c(C)n1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 124.187 | 39.2994 | 1.22414 | 2 | 1 |
52,062 | 2.61309 | 1.24424 | 0.98986 | 3.6079 | 75.33 | -0.2458 | 0.0138 | 0.2597 | 1,212.6323 | 0.135131 | -417.968046 | -417.958883 | -417.957939 | -418.002385 | 33.39 | O=CNCC1(CN1)C#C | C#CC1(CNC=O)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 124.143 | 33.6334 | -1.2924 | 2 | 2 |
92,739 | 2.98364 | 1.27731 | 0.91451 | 3.452 | 83.32 | -0.2337 | 0.0201 | 0.2538 | 1,298.7405 | 0.171149 | -403.205739 | -403.196447 | -403.195503 | -403.240089 | 33.902 | CN1CC=C(C)CC1=O | CC1=CCN(C)C(=O)C1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
88,031 | 2.28189 | 1.366 | 1.06468 | 0.9436 | 85.77 | -0.2385 | 0.0395 | 0.278 | 1,230.0034 | 0.169796 | -365.948605 | -365.939422 | -365.938478 | -365.982404 | 35.091 | CC1NC11CCC1C#C | C#CC1CCC12NC2C | false | CCC1CCC12CC2C | C1CC2(C1)CN2 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
58,269 | 3.16235 | 1.01971 | 0.91035 | 1.6476 | 74.77 | -0.2449 | 0.0706 | 0.3155 | 1,374.9158 | 0.181129 | -461.341939 | -461.332072 | -461.331128 | -461.377008 | 36.372 | CC(O)C(O)C1CCO1 | CC(O)C(O)C1CCO1 | true | CC(C)C(C)C1CCC1 | C1COC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
46,261 | 2.96125 | 1.5168 | 1.25248 | 2.6773 | 76.16 | -0.2308 | -0.0253 | 0.2055 | 1,045.311 | 0.148003 | -401.908043 | -401.900338 | -401.899394 | -401.940394 | 30.06 | O=C1CNC11CC2CC12 | O=C1CNC12CC1CC12 | false | CC1CCC12CC1CC12 | O=C1CNC12CC1CC12 | 123.155 | 31.9547 | -0.0627 | 2 | 1 |
47,250 | 2.47945 | 1.71393 | 1.09513 | 3.7339 | 75 | -0.2505 | -0.0609 | 0.1895 | 1,065.6933 | 0.12633 | -434.086944 | -434.079086 | -434.078142 | -434.119943 | 29.255 | N=C1NC=NCCC1=O | N=C1NC=NCCC1=O | true | CC1CCCCCC1C | N=C1NC=NCCC1=O | 125.131 | 33.8454 | -0.44563 | 3 | 2 |
61,795 | 2.03929 | 1.06967 | 0.8398 | 3.918 | 77.58 | -0.2472 | -0.0333 | 0.2139 | 1,438.3934 | 0.167839 | -440.318105 | -440.307406 | -440.306462 | -440.355736 | 36.504 | CC(CC=O)N(C)C=O | CC(CC=O)N(C)C=O | true | CCCC(C)C(C)CC | 129.159 | 33.97 | 0.0521 | 2 | 0 | |
128,618 | 3.19467 | 1.4085 | 0.99382 | 4.7027 | 69.4 | -0.2497 | -0.0666 | 0.1832 | 1,118.1019 | 0.101897 | -466.159782 | -466.151909 | -466.150965 | -466.192776 | 28.162 | COC1=NC(=N)N=NN1 | COc1nc(=N)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]nn1 | 127.107 | 26.5844 | -1.31223 | 5 | 2 |
39,744 | 3.03129 | 1.64013 | 1.46201 | 0.3154 | 85.18 | -0.2368 | 0.0954 | 0.3322 | 1,006.7895 | 0.18531 | -349.923035 | -349.915926 | -349.914982 | -349.954153 | 30.214 | C1CC11C2C3CCC1C23 | C1CC2C3C1C3C21CC1 | false | C1CC2C3C1C3C21CC1 | C1CC2C3C1C3C21CC1 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
114,777 | 3.99219 | 1.23428 | 1.12064 | 2.1823 | 78.41 | -0.1982 | 0.0805 | 0.2787 | 1,159.3916 | 0.17204 | -403.090026 | -403.082369 | -403.081424 | -403.122266 | 30.493 | CCN1CC2OC3C2C13 | CCN1CC2OC3C2C31 | false | CCC1CC2CC3C1C23 | C1NC2C3OC1C23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
81,804 | 2.01292 | 1.78675 | 1.30983 | 1.4448 | 86.24 | -0.2209 | 0.0859 | 0.3068 | 1,122.3457 | 0.193308 | -367.165126 | -367.156091 | -367.155147 | -367.198154 | 35.625 | CC1N2CC2(C)C11CC1 | CC1N2CC2(C)C12CC2 | false | CC1C2CC2(C)C12CC2 | C1C2N1CC21CC1 | 123.199 | 36.24 | 1.243 | 1 | 0 |
57,618 | 4.15777 | 0.842 | 0.83336 | 2.9516 | 79.59 | -0.3297 | 0.0006 | 0.3303 | 1,410.1788 | 0.157434 | -382.114361 | -382.104302 | -382.103357 | -382.149315 | 36.308 | CC(C)(CC#N)CC#N | CC(C)(CC#N)CC#N | true | CCCC(C)(C)CCC | 122.171 | 34.241 | 1.83996 | 2 | 0 | |
54,186 | 2.43272 | 1.53861 | 1.25381 | 3.34 | 78.85 | -0.2265 | -0.0048 | 0.2217 | 1,098.5614 | 0.169655 | -403.123458 | -403.114487 | -403.113543 | -403.157293 | 34.404 | CC(=O)C1(C)CC2NC12 | CC(=O)C1(C)CC2NC21 | false | CC(C)C1(C)CC2CC21 | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
17,615 | 3.34865 | 1.62011 | 1.24401 | 2.6976 | 61.4 | -0.2655 | -0.0436 | 0.2219 | 972.7405 | 0.128344 | -420.864202 | -420.855924 | -420.85498 | -420.897128 | 29.891 | CC(O)C(=O)C1CO1 | CC(O)C(=O)C1CO1 | true | CC(C)C(C)C1CC1 | C1CO1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
48,969 | 3.86228 | 1.36351 | 1.19761 | 2.306 | 76.45 | -0.2321 | -0.0298 | 0.2023 | 1,053.6177 | 0.149436 | -401.919688 | -401.912458 | -401.911513 | -401.951413 | 28.365 | O=CC12CN3CCC1C23 | O=CC12CN3CCC1C32 | false | CCC12CC3CCC1C32 | C1CN2CC3C1C32 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
129,966 | 5.7542 | 0.97328 | 0.88121 | 4.1327 | 68.35 | -0.2257 | 0.0125 | 0.2382 | 1,272.0268 | 0.114734 | -450.125454 | -450.117562 | -450.116618 | -450.158846 | 28.826 | NC1=NC(=NN1)C1CO1 | Nc1nc(C2CO2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CO2)n[nH]1 | 126.119 | 29.4881 | -0.5418 | 4 | 2 |
51,495 | 3.39978 | 1.2464 | 1.13846 | 5.5367 | 70.27 | -0.2465 | -0.0211 | 0.2255 | 1,089.8988 | 0.125232 | -437.875544 | -437.868026 | -437.867082 | -437.907998 | 28.246 | O=COC1C=CC2NC12 | O=COC1C=CC2NC21 | false | CCCC1CCC2CC12 | C1=CC2NC2C1 | 125.127 | 30.7887 | -0.5618 | 3 | 1 |
91,685 | 3.3308 | 1.30306 | 1.15035 | 5.5769 | 72.36 | -0.246 | 0.0174 | 0.2634 | 1,080.8374 | 0.138086 | -417.9744 | -417.966919 | -417.965975 | -418.006242 | 29.291 | OC1CN2CC1C2C#N | N#CC1C2CN1CC2O | false | CCC1C2CC(C)C1C2 | C1CN2CC1C2 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
15,858 | 2.79847 | 1.98077 | 1.24698 | 5.8999 | 64.37 | -0.2564 | -0.0371 | 0.2193 | 948.2066 | 0.117817 | -399.847124 | -399.839264 | -399.83832 | -399.879674 | 27.702 | CC1CC(=O)N1C=O | CC1CC(=O)N1C=O | true | CCC1C(C)CC1C | O=C1CCN1 | 113.116 | 26.989 | -0.2364 | 2 | 0 |
126,301 | 4.75276 | 0.83706 | 0.76941 | 2.9068 | 83.18 | -0.2463 | 0 | 0.2463 | 1,575.4046 | 0.17052 | -403.167773 | -403.158306 | -403.157361 | -403.203207 | 33.938 | CCC1=CC(CC)=NO1 | CCc1cc(CC)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 125.171 | 35.259 | 1.7994 | 2 | 0 |
79,191 | 2.90713 | 1.71112 | 1.37021 | 2.4088 | 69.18 | -0.2374 | 0.043 | 0.2805 | 961.2236 | 0.149874 | -439.034907 | -439.027722 | -439.026778 | -439.066237 | 29.426 | OC1C2C3C(CN23)C1O | OC1C(O)C2C3C1CN23 | false | CC1C(C)C2C3CC1C32 | C1CC2C3C1CN23 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
36,620 | 5.14061 | 0.75708 | 0.72489 | 4.4442 | 80.2 | -0.2445 | 0.0353 | 0.2799 | 1,560.158 | 0.160008 | -382.043723 | -382.035085 | -382.03414 | -382.077965 | 31.848 | N#CCCC12CN1CC2 | N#CCCC12CCN1C2 | false | CCCCC12CCC1C2 | C1CN2CC12 | 122.171 | 33.768 | 0.74828 | 2 | 0 |
68,213 | 4.19253 | 1.11697 | 1.02198 | 3.1875 | 77.11 | -0.2486 | -0.0626 | 0.1861 | 1,166.5498 | 0.135797 | -421.807053 | -421.799327 | -421.798383 | -421.839225 | 30.162 | OC12CC(C1)C(C=O)=C2 | O=CC1=CC2(O)CC1C2 | false | CCC1CC2(C)CC1C2 | C1=CC2CC1C2 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
75,487 | 2.48217 | 1.4857 | 1.10948 | 1.2827 | 84.74 | -0.2169 | 0.0257 | 0.2426 | 1,180.3972 | 0.183007 | -387.100579 | -387.091924 | -387.09098 | -387.133175 | 34.639 | CC1=CCCC2(O)CC12 | CC1=CCCC2(O)CC12 | true | CC1CCCC2(C)CC12 | C1=CC2CC2CC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
40,763 | 2.82711 | 1.24361 | 0.97237 | 1.7784 | 82.61 | -0.2229 | 0.0827 | 0.3056 | 1,277.5096 | 0.182345 | -387.039501 | -387.030863 | -387.029919 | -387.073413 | 33.151 | C1CC1C1COC11CC1 | C1CC1C1COC12CC2 | false | C1CC1C1CCC12CC2 | C1CC1C1COC12CC2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
69,033 | 2.81405 | 1.41427 | 1.1797 | 2.389 | 67.49 | -0.2686 | -0.0333 | 0.2353 | 1,028.9889 | 0.088264 | -452.713858 | -452.706133 | -452.705189 | -452.746225 | 28.756 | OC12CC1(OC2=N)C#N | N#CC12CC1(O)C(=N)O2 | false | CCC12CC(C)C1(C)C2 | N=C1OC2CC12 | 124.099 | 26.7225 | -0.60895 | 4 | 2 |
112,001 | 2.65719 | 1.40435 | 1.18801 | 0.8791 | 84.13 | -0.2281 | 0.01 | 0.2381 | 1,161.8513 | 0.182657 | -387.07279 | -387.06393 | -387.062986 | -387.106211 | 33.771 | COC1C=CC2C(C)C12 | COC1C=CC2C(C)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 124.183 | 36.081 | 1.4533 | 1 | 0 |
99,751 | 1.84252 | 1.39433 | 0.96951 | 3.3009 | 78.65 | -0.2127 | -0.0255 | 0.1873 | 1,332.4837 | 0.19099 | -441.483152 | -441.472115 | -441.471171 | -441.519508 | 39.402 | CN(C)C(CO)C(C)=O | CC(=O)C(CO)N(C)C | false | CCC(C(C)C)C(C)C | 131.175 | 35.2418 | -0.5021 | 3 | 1 | |
81,674 | 3.58113 | 1.274 | 1.18791 | 3.5637 | 71.56 | -0.2373 | 0.0274 | 0.2647 | 1,075.9448 | 0.149701 | -439.11013 | -439.102485 | -439.101541 | -439.142101 | 30.547 | OC1C2CC1NC(=O)C2 | O=C1CC2CC(N1)C2O | false | CC1CC2CC(C1)C2C | O=C1CC2CC(C2)N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
54,042 | 2.17949 | 1.24614 | 0.91741 | 4.8285 | 75.63 | -0.2627 | -0.0373 | 0.2254 | 1,278.8863 | 0.120587 | -400.748888 | -400.73894 | -400.737996 | -400.784724 | 34.445 | CC(=O)C(CC#N)C#C | C#CC(CC#N)C(C)=O | false | CCCC(CC)C(C)C | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
41,786 | 2.39128 | 1.86025 | 1.41396 | 2.5115 | 75.35 | -0.2382 | -0.006 | 0.2322 | 986.9059 | 0.161563 | -422.990578 | -422.982958 | -422.982014 | -423.022724 | 29.421 | C1OC2COCC=CC12 | C1=CC2COC2COC1 | false | C1CCC2CCC2CC1 | C1=CC2COC2COC1 | 126.155 | 33.189 | 0.5878 | 2 | 0 |
36,140 | 3.73815 | 1.08608 | 0.96832 | 2.0053 | 83.76 | -0.2411 | 0.0568 | 0.2978 | 1,275.4189 | 0.171924 | -365.974105 | -365.965634 | -365.96469 | -366.007291 | 33.151 | C#CCC12CCCC1N2 | C#CCC12CCCC1N2 | true | CCCC12CCCC1C2 | C1CC2NC2C1 | 121.183 | 36.9557 | 0.9042 | 1 | 1 |
36,071 | 4.33387 | 1.19269 | 1.11854 | 3.9386 | 75.27 | -0.2395 | 0.0338 | 0.2733 | 1,091.4125 | 0.124309 | -363.513035 | -363.50586 | -363.504916 | -363.545176 | 27.836 | N#CCC12C3C4C3C1C24 | N#CCC12C3C4C3C1C42 | false | CCCC12C3C4C3C1C42 | C12C3C1C1C2C31 | 117.151 | 30.113 | 1.02188 | 1 | 0 |
23,349 | 5.59344 | 0.74047 | 0.67908 | 1.0623 | 84.61 | -0.2392 | 0.01 | 0.2492 | 1,647.5361 | 0.169913 | -403.083302 | -403.074238 | -403.073294 | -403.117964 | 34.089 | ON=C1CC(C1)C1CC1 | ON=C1CC(C2CC2)C1 | false | CCC1CC(C2CC2)C1 | N=C1CC(C2CC2)C1 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
127,793 | 3.05631 | 1.36274 | 1.0087 | 4.9936 | 78.27 | -0.2414 | 0.0051 | 0.2465 | 1,178.4373 | 0.149132 | -398.119328 | -398.111016 | -398.110072 | -398.153264 | 30.197 | CN1N=NC=C1C1CC1 | Cn1nncc1C1CC1 | false | CC1CCCC1C1CC1 | c1nn[nH]c1C1CC1 | 123.159 | 32.978 | 0.6925 | 3 | 0 |
107,489 | 2.14699 | 1.83897 | 1.28852 | 1.0615 | 75.9 | -0.2366 | 0.0837 | 0.3203 | 1,057.6025 | 0.157922 | -422.958219 | -422.949741 | -422.948797 | -422.991157 | 32.346 | COC12CC1CC21CO1 | COC12CC1CC21CO1 | true | CCC12CC1CC21CC1 | C1C2CC3(CO3)C12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
77,641 | 2.14565 | 1.41401 | 1.30789 | 5.2187 | 79.25 | -0.2279 | 0.0224 | 0.2502 | 1,105.2847 | 0.148808 | -398.10623 | -398.097301 | -398.096357 | -398.139377 | 34.017 | NC1C2(N)CCC12C#N | N#CC12CCC1(N)C2N | false | CCC12CCC1(C)C2C | C1CC2CC12 | 123.159 | 32.1738 | -0.67142 | 3 | 2 |
44,091 | 3.79775 | 1.45607 | 1.20064 | 3.0366 | 68.58 | -0.2183 | -0.0333 | 0.185 | 1,003.5021 | 0.124351 | -437.822492 | -437.815385 | -437.814441 | -437.854063 | 27.917 | O=C1CC23OCC2NC13 | O=C1CC23OCC2NC13 | true | CC1CC23CCC2CC13 | O=C1CC23OCC2NC13 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
7,322 | 4.55818 | 1.02913 | 0.85711 | 0.2305 | 69.21 | -0.2382 | -0.0805 | 0.1577 | 1,354.4395 | 0.149809 | -384.984265 | -384.974386 | -384.973442 | -385.020418 | 33.287 | CCCC(=O)C(C)=O | CCCC(=O)C(C)=O | true | CCCC(C)C(C)C | 114.144 | 30.596 | 0.9446 | 2 | 0 | |
5,768 | 6.10144 | 1.45864 | 1.2846 | 1.7547 | 69.13 | -0.2108 | 0.0152 | 0.226 | 939.1387 | 0.120961 | -362.659004 | -362.652391 | -362.651447 | -362.690291 | 24.881 | C1NC1C1=CC=CO1 | c1coc(C2CN2)c1 | false | C1CCC(C2CC2)C1 | c1coc(C2CN2)c1 | 109.128 | 29.4517 | 0.9239 | 2 | 1 |
130,858 | 7.53511 | 0.88385 | 0.79106 | 4.5704 | 74.67 | -0.2775 | -0.0915 | 0.186 | 1,316.2763 | 0.07613 | -435.449352 | -435.441779 | -435.440835 | -435.481822 | 27.108 | O=CC1=CC(=NO1)C#C | C#Cc1cc(C=O)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 121.095 | 29.8255 | 0.4684 | 3 | 0 |
47,619 | 2.85728 | 1.38573 | 0.9643 | 3.6855 | 84.96 | -0.2414 | -0.0576 | 0.1838 | 1,195.3174 | 0.135898 | -384.701463 | -384.69322 | -384.692276 | -384.734346 | 31.418 | O=C1CCCC=C1C#C | C#CC1=CCCCC1=O | false | CCC1CCCCC1C | O=C1C=CCCC1 | 120.151 | 35.774 | 1.299 | 1 | 0 |
85,223 | 2.50147 | 1.19565 | 0.96611 | 4.6855 | 68.53 | -0.2417 | -0.0295 | 0.2122 | 1,228.4604 | 0.122723 | -475.045293 | -475.036384 | -475.03544 | -475.07982 | 31.782 | OC1CC(=O)C1NC=O | O=CNC1C(=O)CC1O | false | CCCC1C(C)CC1C | O=C1CCC1 | 129.115 | 28.6185 | -1.5653 | 3 | 2 |
8,418 | 3.3918 | 1.82359 | 1.5398 | 1.417 | 74.9 | -0.2473 | 0.0734 | 0.3208 | 930.9359 | 0.176167 | -348.980754 | -348.972444 | -348.9715 | -349.012593 | 32.8 | CC1C2CC(C)(O)C12 | CC1C2CC(C)(O)C12 | true | CC1C2CC(C)(C)C12 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
14,513 | 3.25899 | 1.81821 | 1.47871 | 0.1384 | 81.89 | -0.279 | 0.0886 | 0.3676 | 977.6416 | 0.201002 | -313.018372 | -313.010236 | -313.009291 | -313.050526 | 32.309 | CCC1(C)C2CC1C2 | CCC1(C)C2CC1C2 | true | CCC1(C)C2CC1C2 | C1C2CC1C2 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
63,769 | 2.94991 | 1.43645 | 1.17842 | 2.5554 | 72.31 | -0.2529 | 0.0042 | 0.257 | 1,058.8209 | 0.13496 | -417.967231 | -417.958794 | -417.957849 | -417.999815 | 32.275 | CC1(O)CN2C(C#N)C12 | CC1(O)CN2C(C#N)C21 | false | CCC1C2CC(C)(C)C12 | C1CN2CC12 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
20,338 | 5.48458 | 2.23305 | 1.87563 | 3.4658 | 61.89 | -0.2553 | -0.0165 | 0.2389 | 690.1667 | 0.098872 | -357.589934 | -357.584628 | -357.583684 | -357.619233 | 20.816 | C1C2C1C1=NC=NN21 | c1nc2n(n1)C1CC21 | false | C1CC2C(C1)C1CC21 | c1nc2n(n1)C1CC21 | 107.116 | 26.417 | 0.3201 | 3 | 0 |
38,509 | 3.71972 | 1.42643 | 1.13075 | 2.7477 | 77.37 | -0.2194 | 0.0167 | 0.2361 | 1,075.1286 | 0.150667 | -401.924667 | -401.917627 | -401.916683 | -401.956181 | 27.782 | C1OCC2=C1CC1NC21 | C1OCC2=C1CC1NC21 | true | C1CC2CC3CC3C2C1 | C1OCC2=C1CC1NC21 | 123.155 | 33.1737 | 0.0573 | 2 | 1 |
77,888 | 2.18149 | 1.71408 | 1.31573 | 2.4568 | 65.99 | -0.2288 | 0.0021 | 0.2309 | 1,018.6958 | 0.122414 | -474.995832 | -474.986937 | -474.985993 | -475.029086 | 32.542 | CN1C2C(O)C2(O)C1=O | CN1C(=O)C2(O)C(O)C12 | false | CC1C(C)C2(C)C(C)C12 | O=C1NC2CC12 | 129.115 | 27.5146 | -2.0674 | 3 | 2 |
106,306 | 3.69102 | 1.19317 | 1.11359 | 1.3194 | 78.71 | -0.2376 | 0.0773 | 0.3149 | 1,198.0534 | 0.181731 | -424.202492 | -424.193691 | -424.192746 | -424.235658 | 34.21 | COC12CC(C)(C1)OC2 | COC12COC(C)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
107,550 | 2.35872 | 1.39316 | 1.06907 | 2.271 | 72.26 | -0.2414 | -0.032 | 0.2093 | 1,160.6801 | 0.146265 | -439.035064 | -439.026069 | -439.025125 | -439.069693 | 32.252 | OCC12CN1CC2C=O | O=CC1CN2CC12CO | false | CCC1CC2CC12CC | C1CN2CC12 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
111,329 | 2.47656 | 1.41463 | 1.06938 | 1.9164 | 78.7 | -0.2415 | 0.075 | 0.3165 | 1,200.6153 | 0.170469 | -403.078527 | -403.06994 | -403.068996 | -403.111857 | 32.829 | CCC1C2OC2C11CN1 | CCC1C2OC2C12CN2 | false | CCC1C2CC2C12CC2 | C1NC12CC1OC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
68,978 | 3.5088 | 1.0435 | 0.94479 | 3.4765 | 76.71 | -0.2449 | 0.0275 | 0.2724 | 1,274.4325 | 0.146507 | -401.926925 | -401.918125 | -401.917181 | -401.960902 | 32.439 | CC12CC1(CC#N)CO2 | CC12CC1(CC#N)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
11,187 | 4.03553 | 1.58072 | 1.38225 | 3.7572 | 63.17 | -0.2518 | 0.0271 | 0.2788 | 897.4376 | 0.108849 | -378.73225 | -378.725082 | -378.724138 | -378.763741 | 26.865 | O=C1NCC(N1)C#C | C#CC1CNC(=O)N1 | false | CCC1CCC(C)C1 | O=C1NCCN1 | 110.116 | 29.1554 | -0.699 | 1 | 2 |
122,645 | 3.76425 | 0.72521 | 0.6497 | 2.2052 | 76.53 | -0.2455 | 0.0606 | 0.3061 | 1,765.1486 | 0.180326 | -461.322863 | -461.312489 | -461.311544 | -461.359597 | 35.87 | COCCC1OCC1O | COCCC1OCC1O | true | CCCCC1CCC1C | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
70,721 | 2.49699 | 1.51235 | 1.11369 | 0.3904 | 92.15 | -0.2235 | 0.0274 | 0.2509 | 1,204.4002 | 0.208074 | -351.161906 | -351.153371 | -351.152427 | -351.194608 | 34.54 | CC12CC1CCCC=C2 | CC12C=CCCCC1C2 | false | CC12CCCCCC1C2 | C1=CC2CC2CCC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
114,539 | 3.31174 | 1.18732 | 1.08389 | 2.7641 | 77.06 | -0.2336 | 0.0737 | 0.3074 | 1,192.5224 | 0.184652 | -424.211002 | -424.202775 | -424.201831 | -424.24397 | 32.188 | OCC1CC2CC(C1)O2 | OCC1CC2CC(C1)O2 | true | CCC1CC2CC(C1)C2 | C1CC2CC(C1)O2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
88,786 | 3.02626 | 1.07965 | 0.87502 | 2.609 | 80.95 | -0.2392 | -0.0217 | 0.2175 | 1,367.5668 | 0.170107 | -403.127647 | -403.118517 | -403.117573 | -403.162322 | 33.78 | CC1CC1C1NCC1=O | CC1CC1C1NCC1=O | true | CC1CCC1C1CC1C | O=C1CNC1C1CC1 | 125.171 | 34.0687 | 0.1833 | 2 | 1 |
97,501 | 3.75818 | 0.66081 | 0.59485 | 2.7443 | 83.42 | -0.2572 | -0.0517 | 0.2055 | 1,891.7638 | 0.15563 | -423.012749 | -423.001761 | -423.000817 | -423.050619 | 37.464 | CC(C)C(=O)C#CCO | CC(C)C(=O)C#CCO | true | CCCCC(C)C(C)C | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
113,000 | 2.05364 | 1.42926 | 1.15985 | 4.1859 | 71.46 | -0.2495 | -0.0384 | 0.2111 | 1,165.0142 | 0.15737 | -460.144482 | -460.135026 | -460.134082 | -460.179278 | 33.932 | CC1C(CO)OC1C=O | CC1C(C=O)OC1CO | false | CCC1CC(CC)C1C | C1COC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
49,397 | 2.94911 | 1.46169 | 1.16906 | 4.0321 | 69.12 | -0.2479 | -0.0395 | 0.2084 | 1,030.2236 | 0.112008 | -420.595699 | -420.58848 | -420.587536 | -420.628008 | 27.224 | O=CC1C2C3C2C(=O)C13 | O=CC1C2C(=O)C3C1C23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C1C23 | 122.123 | 28.521 | -0.1238 | 2 | 0 |
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