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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,706 | 2.84779 | 0.80305 | 0.72876 | 1.6137 | 77.51 | -0.249 | 0.0202 | 0.2691 | 1,608.3001 | 0.144499 | -439.032202 | -439.021933 | -439.020989 | -439.069124 | 35.681 | OCCOC=NCC#C | C#CCN=COCCO | false | CCCCCCCCC | 127.143 | 35.2298 | -0.3432 | 3 | 1 | |
83,684 | 2.4995 | 1.63778 | 1.32736 | 4.3511 | 68.3 | -0.2587 | 0.0127 | 0.2714 | 989.7208 | 0.124567 | -437.849769 | -437.841806 | -437.840862 | -437.883086 | 29.211 | OC1C2OCC2C1C#N | N#CC1C(O)C2OCC12 | false | CCC1C(C)C2CCC12 | C1CC2OCC12 | 125.127 | 28.3398 | -0.48432 | 3 | 1 |
53,703 | 11.07548 | 0.4198 | 0.40898 | 4.4268 | 86.89 | -0.2489 | 0.0206 | 0.2695 | 2,558.9009 | 0.157487 | -382.048843 | -382.037894 | -382.03695 | -382.088111 | 36.135 | CC#CCCNCC#N | CC#CCCNCC#N | true | CCCCCCCCC | 122.171 | 36.5497 | 0.51298 | 2 | 1 | |
102,253 | 1.90247 | 1.27559 | 0.9024 | 4.1372 | 69.9 | -0.2888 | 0.013 | 0.3018 | 1,328.5282 | 0.134309 | -455.206488 | -455.196431 | -455.195487 | -455.243316 | 34.786 | CCC(OC(N)=O)C#N | CCC(C#N)OC(N)=O | false | CCC(CC)CC(C)C | 128.131 | 30.3604 | 0.38388 | 3 | 1 | |
48,228 | 2.74333 | 1.36613 | 0.94076 | 2.5934 | 75.16 | -0.2589 | -0.0589 | 0.2 | 1,171.7892 | 0.099431 | -432.849196 | -432.840241 | -432.839296 | -432.883654 | 31.301 | N=CN(C=O)C(=N)C#C | C#CC(=N)N(C=N)C=O | false | CCC(C)C(CC)CC | 123.115 | 33.2464 | -0.33766 | 3 | 2 | |
24,342 | 3.83106 | 1.59424 | 1.13735 | 3.3181 | 74.52 | -0.1971 | 0.0098 | 0.2069 | 994.9714 | 0.116666 | -416.851716 | -416.844978 | -416.844033 | -416.883149 | 26.165 | C1OC=NC2=CNC=C12 | C1=Nc2c[nH]cc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2c[nH]cc2CO1 | 122.127 | 33.7337 | 1.2047 | 2 | 1 |
57,103 | 2.91039 | 1.08382 | 0.83048 | 4.7554 | 82.19 | -0.2584 | 0.025 | 0.2834 | 1,396.667 | 0.184687 | -383.295072 | -383.285676 | -383.284731 | -383.330525 | 34.479 | NC(C#N)C1CCCC1 | N#CC(N)C1CCCC1 | false | CCC(C)C1CCCC1 | C1CCCC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
16,787 | 3.82873 | 2.26456 | 1.55287 | 2.6253 | 56.42 | -0.2896 | -0.0305 | 0.2591 | 757.794 | 0.085371 | -414.680097 | -414.674134 | -414.67319 | -414.710303 | 22.447 | N=C1OC(=O)N2CC12 | N=C1OC(=O)N2CC12 | true | CC1CC(C)C2CC12 | N=C1OC(=O)N2CC12 | 112.088 | 24.7017 | -0.20193 | 3 | 1 |
13,802 | 4.27652 | 1.23297 | 1.10404 | 5.0934 | 62.25 | -0.2466 | 0.015 | 0.2616 | 1,080.4218 | 0.130348 | -417.053808 | -417.045004 | -417.04406 | -417.088001 | 30.884 | NC(=O)C1NC1CO | NC(=O)C1NC1CO | true | CCC1CC1C(C)C | C1CN1 | 116.12 | 26.9919 | -2.1956 | 3 | 3 |
98,806 | 2.83832 | 1.24992 | 0.92269 | 1.2667 | 71.03 | -0.2528 | 0.0077 | 0.2606 | 1,248.0762 | 0.136298 | -455.176264 | -455.167276 | -455.166331 | -455.210969 | 31.554 | CNC(=O)C1COC1=N | CNC(=O)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 128.131 | 31.2354 | -0.64393 | 3 | 2 |
26,457 | 3.84228 | 1.08456 | 0.95596 | 3.9183 | 67.75 | -0.2276 | -0.0303 | 0.1973 | 1,197.4836 | 0.113503 | -453.987021 | -453.979128 | -453.978184 | -454.020237 | 28.842 | OC(C=O)C1=CNC=N1 | O=CC(O)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 126.115 | 29.6115 | -0.358 | 3 | 2 |
21,562 | 7.64743 | 1.30122 | 1.11305 | 3.9574 | 66.61 | -0.2245 | -0.0223 | 0.2022 | 982.5967 | 0.083698 | -377.483524 | -377.476499 | -377.475555 | -377.514499 | 26.405 | NC1=CC(=NO1)C#C | C#Cc1cc(N)on1 | false | CCC1CCC(C)C1 | c1cnoc1 | 108.1 | 28.8504 | 0.2381 | 3 | 1 |
68,619 | 2.7466 | 1.54142 | 1.21626 | 5.2919 | 79.74 | -0.2546 | 0.0333 | 0.2878 | 1,073.4703 | 0.161496 | -382.072872 | -382.064973 | -382.064029 | -382.104954 | 31.193 | CC12CCC(N1)C2C#N | CC12CCC(N1)C2C#N | true | CCC1C2CCC1(C)C2 | C1CC2CC1N2 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
86,718 | 3.4105 | 1.12303 | 0.96277 | 2.9584 | 71.86 | -0.2369 | -0.0218 | 0.2152 | 1,217.9725 | 0.148526 | -439.075398 | -439.067213 | -439.066269 | -439.108788 | 30.91 | OC1CC(C=O)C2NC12 | O=CC1CC(O)C2NC12 | false | CCC1CC(C)C2CC12 | C1CC2NC2C1 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
32,347 | 4.8915 | 1.05233 | 0.88464 | 3.4707 | 80.62 | -0.1965 | -0.0644 | 0.1321 | 1,277.8932 | 0.125286 | -434.074298 | -434.066071 | -434.065127 | -434.107584 | 30.228 | CNC1=COC(=N)C=N1 | CNc1coc(=N)cn1 | false | CCC1CCC(C)CC1 | N=c1cncco1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
69,527 | 2.45261 | 1.64661 | 1.26892 | 3.4193 | 75.55 | -0.2355 | 0.0577 | 0.2932 | 1,085.3911 | 0.155088 | -422.955568 | -422.946378 | -422.945434 | -422.988739 | 34.936 | CC12OC1C1(C)OC21C | CC12OC1C1(C)OC21C | true | CC12CC1C1(C)CC21C | O1C2C1C1OC21 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
92,903 | 2.40423 | 1.51582 | 1.10306 | 2.0231 | 79.81 | -0.2401 | 0.026 | 0.2661 | 1,170.1085 | 0.182991 | -424.242638 | -424.233578 | -424.232634 | -424.275795 | 35.5 | CC1C=CCC(O)C1O | CC1C=CCC(O)C1O | true | CC1CCCC(C)C1C | C1=CCCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
28,398 | 3.27745 | 1.44871 | 1.00644 | 1.8645 | 76.9 | -0.1834 | -0.0215 | 0.1619 | 1,108.2071 | 0.114875 | -450.17248 | -450.164556 | -450.163612 | -450.20454 | 30.921 | NC1=NC=C(N)C(=N)O1 | N=c1oc(N)ncc1N | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
74,869 | 2.46135 | 1.60941 | 1.08571 | 3.3834 | 78.54 | -0.2331 | -0.0236 | 0.2096 | 1,115.7955 | 0.147465 | -401.942404 | -401.934052 | -401.933108 | -401.97589 | 31.175 | CC1=CC2NC2C1C=O | CC1=CC2NC2C1C=O | true | CCC1C(C)CC2CC21 | C1=CC2NC2C1 | 123.155 | 34.0227 | 0.1018 | 2 | 1 |
110,457 | 2.95349 | 1.38613 | 1.12504 | 2.122 | 74.76 | -0.2368 | 0.0811 | 0.3178 | 1,132.0205 | 0.159106 | -422.95731 | -422.949167 | -422.948223 | -422.990124 | 31.501 | COC1C2C3C2C1C3O | COC1C2C(O)C3C1C23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1C23 | 126.155 | 30.7638 | -0.1321 | 2 | 1 |
28,858 | 3.35717 | 1.40742 | 1.05031 | 0.9215 | 78.34 | -0.234 | -0.0816 | 0.1524 | 1,074.7145 | 0.103184 | -432.886765 | -432.879633 | -432.878689 | -432.918676 | 27.126 | OC1=NC=CC(=N)C=N1 | N=c1ccnc(O)nc1 | false | CC1CCCC(C)CC1 | N=c1ccncnc1 | 123.115 | 29.5515 | -0.33833 | 4 | 2 |
5,033 | 3.61053 | 2.37177 | 1.43145 | 6.2335 | 59.76 | -0.2253 | -0.0288 | 0.1965 | 779.5788 | 0.086906 | -414.720941 | -414.714911 | -414.713967 | -414.751027 | 23.164 | OC1=CNC=NC1=O | O=c1nc[nH]cc1O | false | CC1CCCCC1C | O=c1cc[nH]cn1 | 112.088 | 26.5225 | -0.5245 | 3 | 2 |
125,999 | 2.72767 | 1.52665 | 1.04634 | 5.1631 | 79.69 | -0.2374 | 0.0127 | 0.2501 | 1,162.1292 | 0.148461 | -398.104411 | -398.095984 | -398.09504 | -398.138043 | 30.563 | CC1CN2N=NC(C)=C12 | Cc1nnn2c1C(C)C2 | false | CC1CCC2CC(C)C12 | c1nnn2c1CC2 | 123.159 | 33.174 | 0.70362 | 3 | 0 |
83,583 | 2.11724 | 1.86114 | 1.72206 | 0.8266 | 76.44 | -0.2413 | 0.0801 | 0.3215 | 979.3093 | 0.18577 | -424.23892 | -424.231335 | -424.230391 | -424.270453 | 30.961 | CC1C2CCOC1CO2 | CC1C2CCOC1CO2 | true | CC1C2CCCC1CC2 | C1CC2CC(CO2)O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
111,065 | 2.95784 | 1.12429 | 0.96229 | 1.9467 | 79.72 | -0.2479 | 0.0748 | 0.3227 | 1,312.3804 | 0.181892 | -424.160027 | -424.150765 | -424.149821 | -424.194433 | 34.462 | COC1C2CC1(CO)C2 | COC1C2CC1(CO)C2 | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
39,983 | 3.68189 | 1.58521 | 1.43067 | 1.1249 | 70.24 | -0.2343 | 0.065 | 0.2993 | 935.0887 | 0.137224 | -421.764224 | -421.757664 | -421.75672 | -421.795085 | 26.993 | C1OC11CC2C3OC1C23 | C1OC12CC1C3OC2C13 | false | C1C2C3CC4(CC4)C1C23 | C1OC12CC1C3OC2C13 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
39,501 | 2.32889 | 1.79423 | 1.21886 | 2.1685 | 78.75 | -0.2281 | 0.0792 | 0.3074 | 1,086.3584 | 0.184489 | -424.196734 | -424.188795 | -424.187851 | -424.228961 | 31.77 | C1C2COCCCOC12 | C1COCC2CC2OC1 | false | C1CCCC2CC2CC1 | C1COCC2CC2OC1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
41,978 | 2.4742 | 2.10842 | 1.64124 | 1.0863 | 72.89 | -0.2293 | 0.0783 | 0.3077 | 903.5235 | 0.163386 | -423.013025 | -423.006447 | -423.005503 | -423.043699 | 27.534 | C1OC2C3CCOC1C23 | C1CC2C3OCC(O1)C23 | false | C1CC2CCC3C(C1)C23 | C1CC2C3OCC(O1)C23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
101,034 | 2.49454 | 1.03407 | 0.98182 | 1.4933 | 82.05 | -0.253 | 0.0848 | 0.3377 | 1,416.7851 | 0.202553 | -425.402088 | -425.391186 | -425.390241 | -425.438445 | 39.226 | CCC1(CO1)C(C)OC | CCC1(C(C)OC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
84,894 | 2.0211 | 1.77196 | 1.26608 | 4.3884 | 79.98 | -0.2408 | 0.0078 | 0.2487 | 1,084.1507 | 0.161106 | -382.086972 | -382.078453 | -382.077509 | -382.11996 | 32.451 | CC1C=CCNC1C#N | CC1C=CCNC1C#N | true | CCC1CCCCC1C | C1=CCNCC1 | 122.171 | 35.7077 | 0.67408 | 2 | 1 |
63,901 | 2.52041 | 1.68281 | 1.34832 | 2.8899 | 71.33 | -0.2414 | -0.0163 | 0.2251 | 1,013.8563 | 0.147249 | -439.092044 | -439.08368 | -439.082736 | -439.124892 | 32.163 | CC1(O)CC2CN2C1=O | CC1(O)CC2CN2C1=O | true | CC1C2CC2CC1(C)C | O=C1CCC2CN12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
80,832 | 2.5187 | 1.68485 | 1.30648 | 4.4193 | 74.72 | -0.2567 | 0.0171 | 0.2739 | 1,042.4122 | 0.159484 | -423.054793 | -423.046579 | -423.045635 | -423.087131 | 31.957 | CC1C2CC1(C)C(=O)O2 | CC1C2CC1(C)C(=O)O2 | true | CC1CC2CC1(C)C2C | O=C1OC2CC1C2 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
10,825 | 4.14351 | 1.47911 | 1.18836 | 2.6437 | 71.82 | -0.211 | -0.0146 | 0.1965 | 1,036.5229 | 0.166873 | -365.091446 | -365.083563 | -365.082619 | -365.123626 | 30.117 | CC1CCC(=O)CN1 | CC1CCC(=O)CN1 | true | CC1CCC(C)CC1 | O=C1CCCNC1 | 113.16 | 31.7057 | 0.3274 | 2 | 1 |
74,857 | 2.4949 | 1.8436 | 1.23901 | 1.0922 | 73.82 | -0.2439 | -0.0116 | 0.2324 | 1,016.6814 | 0.135219 | -421.793556 | -421.785842 | -421.784898 | -421.82558 | 29.876 | CC1=CC2OC2C11CO1 | CC1=CC2OC2C12CO2 | false | CC1CC2CC2C12CC2 | C1=CC2(CO2)C2OC12 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
82,648 | 2.27419 | 1.73232 | 1.3368 | 1.6807 | 86.27 | -0.2138 | 0.0869 | 0.3007 | 1,105.1268 | 0.193492 | -367.155228 | -367.146081 | -367.145137 | -367.188335 | 35.428 | CC1N2CC3C1(C)C23C | CC1N2CC3C1(C)C32C | false | CC1C2CC3C1(C)C23C | C1C2C3CN1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
57,533 | 3.23301 | 0.93779 | 0.88869 | 2.5305 | 82.12 | -0.2429 | 0.0652 | 0.3081 | 1,453.0763 | 0.20261 | -425.404552 | -425.394135 | -425.393191 | -425.440291 | 38.443 | CC(C)(C)OC1COC1 | CC(C)(C)OC1COC1 | true | CC(C)(C)CC1CCC1 | C1COC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
111,195 | 2.53737 | 1.21825 | 0.97405 | 2.4258 | 83.84 | -0.245 | -0.0249 | 0.2201 | 1,304.8422 | 0.182132 | -387.046988 | -387.038142 | -387.037198 | -387.081075 | 33.233 | CCC1C2CC1C2C=O | CCC1C2CC1C2C=O | true | CCC1C2CC1C2CC | C1C2CC1C2 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
18,812 | 4.45819 | 2.30777 | 1.92207 | 3.7426 | 61.36 | -0.2297 | 0.0148 | 0.2445 | 701.473 | 0.11019 | -378.669558 | -378.664061 | -378.663117 | -378.698973 | 22.542 | N=C1OC2C3NC1C23 | N=C1OC2C3NC1C32 | false | CC1CC2C3CC1C23 | N=C1OC2C3NC1C32 | 110.116 | 26.8014 | -0.66733 | 3 | 2 |
15,942 | 3.62976 | 1.79026 | 1.47135 | 1.499 | 67.2 | -0.2438 | 0.0556 | 0.2994 | 916.5693 | 0.153426 | -384.900451 | -384.892777 | -384.891832 | -384.932545 | 28.593 | CCC12COC1CO2 | CCC12COC1CO2 | true | CCC12CCC1CC2 | C1OC2COC12 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
84,050 | 3.5842 | 1.20016 | 0.99645 | 3.7611 | 81.18 | -0.2434 | -0.0518 | 0.1915 | 1,186.7295 | 0.137103 | -380.870023 | -380.862172 | -380.861228 | -380.902361 | 30.025 | CC1C=C(C#N)C2CN12 | CC1C=C(C#N)C2CN12 | true | CCC1CC(C)C2CC12 | C1=CC2CN2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
67,429 | 2.74894 | 1.48819 | 1.25558 | 3.0941 | 78.26 | -0.2331 | -0.0235 | 0.2095 | 1,061.3109 | 0.147353 | -401.889491 | -401.881481 | -401.880537 | -401.922007 | 30.469 | CC12C3CN1CC23C=O | CC12C3CN1CC32C=O | false | CCC12CC3CC1C32C | C1C2C3CN1C23 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
132,985 | 3.41399 | 1.42149 | 1.0099 | 3.7669 | 67.37 | -0.2424 | -0.0552 | 0.1872 | 1,076.215 | 0.10287 | -474.203778 | -474.196435 | -474.195491 | -474.235858 | 27.043 | CN1C=NC(F)=NC1=N | Cn1cnc(F)nc1=N | false | CC1CCC(C)C(C)C1 | N=c1ncnc[nH]1 | 128.11 | 26.8157 | -0.56633 | 4 | 1 |
44,547 | 3.46306 | 1.4749 | 1.39584 | 5.2228 | 71.34 | -0.2311 | 0.0438 | 0.2749 | 967.5439 | 0.139252 | -418.0046 | -417.9978 | -417.996856 | -418.03589 | 27.59 | O=C1CC2C3NC3C2N1 | O=C1CC2C(N1)C1NC21 | false | CC1CC2C(C1)C1CC21 | O=C1CC2C(N1)C1NC21 | 124.143 | 30.7494 | -1.1549 | 2 | 2 |
76,531 | 2.5761 | 1.2482 | 1.19984 | 2.7936 | 74.56 | -0.2268 | -0.0212 | 0.2056 | 1,150.7348 | 0.145799 | -439.057706 | -439.048437 | -439.047493 | -439.09187 | 33.616 | CC1C(O)C11NCC1=O | CC1C(O)C12NCC2=O | false | CC1CCC12C(C)C2C | O=C1CNC12CC2 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
43,408 | 2.85063 | 1.47721 | 1.00301 | 7.7846 | 73.85 | -0.2387 | -0.0498 | 0.1889 | 1,105.0292 | 0.114715 | -416.853771 | -416.846024 | -416.84508 | -416.886226 | 28.841 | O=C1C=CNCC1C#N | N#CC1CNC=CC1=O | false | CCC1CCCCC1C | O=C1C=CNCC1 | 122.127 | 31.2527 | -0.18782 | 3 | 1 |
68,416 | 2.55778 | 1.85743 | 1.42396 | 2.6734 | 74.58 | -0.2497 | 0.0718 | 0.3216 | 972.8849 | 0.160071 | -422.994181 | -422.986643 | -422.985699 | -423.025689 | 30.968 | OC12CC(C1)CC21CO1 | OC12CC(C1)CC21CO1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CO1)C2 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
2,145 | 4.0004 | 3.23797 | 1.8306 | 4.0357 | 60.21 | -0.2368 | -0.0264 | 0.2104 | 673.5102 | 0.114653 | -324.624537 | -324.618041 | -324.617097 | -324.654915 | 23.354 | CN1CC=CC1=O | CN1CC=CC1=O | true | CC1CCCC1C | O=C1C=CCN1 | 97.117 | 26.777 | 0.0146 | 1 | 0 |
112,424 | 2.03519 | 1.36132 | 0.9675 | 2.5195 | 82 | -0.2101 | -0.0166 | 0.1935 | 1,327.5503 | 0.193337 | -404.3688 | -404.359109 | -404.358165 | -404.403798 | 35.983 | CCC1CC(=O)CN1C | CCC1CC(=O)CN1C | true | CCC1CC(C)CC1C | O=C1CCNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
73,806 | 2.39869 | 1.37744 | 1.05795 | 3.6658 | 79.85 | -0.2235 | -0.0244 | 0.1991 | 1,209.8314 | 0.156644 | -423.046923 | -423.037325 | -423.036381 | -423.081797 | 33.938 | CC1=C(C)C(OC1)C=O | CC1=C(C)C(C=O)OC1 | false | CCC1CCC(C)C1C | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
99,012 | 5.28875 | 0.702 | 0.62655 | 4.0034 | 67.8 | -0.2519 | -0.0354 | 0.2165 | 1,713.2529 | 0.134255 | -492.322625 | -492.312354 | -492.31141 | -492.359607 | 34.726 | NCC(=O)NC(=O)CO | NCC(=O)NC(=O)CO | true | CCC(C)CC(C)CC | 132.119 | 29.2899 | -2.4198 | 4 | 3 | |
44,717 | 3.49882 | 1.39745 | 1.18342 | 4.6117 | 57.86 | -0.2879 | -0.0258 | 0.2621 | 990.5354 | 0.090137 | -493.761584 | -493.754875 | -493.753931 | -493.79337 | 24.846 | O=C1OC2CC(=O)OC12 | O=C1CC2OC(=O)C2O1 | false | CC1CC2CC(C)C2C1 | O=C1CC2OC(=O)C2O1 | 128.083 | 24.377 | -0.7727 | 4 | 0 |
40,841 | 3.8986 | 1.09116 | 0.91149 | 2.6248 | 71.92 | -0.2633 | 0.0861 | 0.3494 | 1,287.8706 | 0.160088 | -460.138222 | -460.130196 | -460.129252 | -460.171387 | 30.335 | C1OC1C1OCCCO1 | C1COC(C2CO2)OC1 | false | C1CCC(C2CC2)CC1 | C1COC(C2CO2)OC1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
73,428 | 2.92157 | 1.94095 | 1.42782 | 1.5917 | 81 | -0.2116 | 0.069 | 0.2806 | 968.8309 | 0.173273 | -365.953209 | -365.946016 | -365.945072 | -365.984342 | 30.001 | CC12CCC3C4C3N1C24 | CC12CCC3C4C3N1C42 | false | CC12CCC3C4C3C1C42 | C1CC2C3C4C1C4N23 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
67,461 | 2.47279 | 1.6684 | 1.55747 | 1.4768 | 81.28 | -0.2213 | 0.0832 | 0.3044 | 1,017.6089 | 0.184962 | -387.068044 | -387.060338 | -387.059394 | -387.099752 | 31.348 | CC12C3CC1CCOC23 | CC12C3CCOC1C2C3 | false | CC12C3CCCC1C2C3 | C1CC2CC3C(O1)C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
79,187 | 2.55557 | 1.79196 | 1.46549 | 1.3502 | 80.45 | -0.2482 | 0.0682 | 0.3164 | 1,002.0224 | 0.18461 | -387.070105 | -387.062329 | -387.061385 | -387.101764 | 32.114 | CC1C2CC3C2C3C1O | CC1C(O)C2C3CC1C32 | false | CC1C(C)C2C3CC1C32 | C1CC2C3CC1C23 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
86,348 | 2.55232 | 1.11753 | 0.93199 | 0.7336 | 90.9 | -0.2539 | 0.0591 | 0.3129 | 1,381.0315 | 0.204114 | -351.118746 | -351.108591 | -351.107647 | -351.153621 | 38.555 | CC1CC(C)C1CC#C | C#CCC1C(C)CC1C | false | CCCC1C(C)CC1C | C1CCC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
17,900 | 2.82986 | 2.32228 | 2.16962 | 3.4818 | 63.54 | -0.2273 | 0.0611 | 0.2885 | 755.7439 | 0.144532 | -400.958417 | -400.951502 | -400.950558 | -400.989456 | 26.644 | OC1C2COCC1N2 | OC1C2COCC1N2 | true | CC1C2CCCC1C2 | C1OCC2CC1N2 | 115.132 | 27.5375 | -1.2821 | 3 | 2 |
95,141 | 2.23734 | 1.6626 | 1.4098 | 2.4625 | 74.33 | -0.2371 | -0.0142 | 0.2229 | 1,024.7894 | 0.161174 | -423.040881 | -423.033117 | -423.032173 | -423.07298 | 30.866 | OC1CCC2CC1C2=O | O=C1C2CCC(O)C1C2 | false | CC1CCC2CC1C2C | O=C1C2CCCC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
34,157 | 3.83776 | 1.61758 | 1.41245 | 2.038 | 78.46 | -0.2309 | 0.029 | 0.2599 | 926.2884 | 0.124868 | -363.487322 | -363.480756 | -363.479812 | -363.517985 | 27.392 | C#CC12CC3C4C(C13)N24 | C#CC12CC3C4C(C31)N42 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
82,394 | 2.46732 | 1.67839 | 1.13458 | 1.4028 | 80.58 | -0.2258 | 0.0157 | 0.2415 | 1,115.4059 | 0.171833 | -403.130478 | -403.122011 | -403.121066 | -403.163244 | 33.149 | CC1=CCN2CC2C1O | CC1=CCN2CC2C1O | true | CC1CCC2CC2C1C | C1=CCN2CC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
50,435 | 2.79768 | 1.47829 | 1.07507 | 5.12 | 76.92 | -0.2414 | -0.0149 | 0.2265 | 1,113.1198 | 0.13724 | -418.038506 | -418.030416 | -418.029472 | -418.071774 | 29.811 | N=C1CC=CCN1C=O | N=C1CC=CCN1C=O | true | CCC1CCCCC1C | N=C1CC=CCN1 | 124.143 | 34.2537 | 0.38197 | 2 | 1 |
96,552 | 2.25434 | 1.43673 | 1.01457 | 2.173 | 81.54 | -0.2406 | 0.0711 | 0.3117 | 1,260.4612 | 0.206839 | -425.429077 | -425.419744 | -425.4188 | -425.462908 | 36.213 | CC1COCCCC1O | CC1COCCCC1O | true | CC1CCCCCC1C | C1CCCOCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
59,679 | 2.07809 | 1.44916 | 0.94877 | 4.4523 | 82.83 | -0.2478 | 0.0152 | 0.263 | 1,290.0118 | 0.182587 | -383.265723 | -383.256044 | -383.2551 | -383.300416 | 35.651 | CC(C)C1CNC1C#N | CC(C)C1CNC1C#N | true | CCC1CCC1C(C)C | C1CNC1 | 124.187 | 35.7317 | 0.75398 | 2 | 1 |
128,710 | 4.86288 | 1.0929 | 0.8974 | 4.8577 | 68.36 | -0.2547 | -0.0815 | 0.1732 | 1,214.6148 | 0.100381 | -473.823898 | -473.816163 | -473.815219 | -473.856452 | 28.176 | COC1=NOC(=O)C=C1 | COc1ccc(=O)on1 | false | CCC1CCC(C)CC1 | O=c1cccno1 | 127.099 | 29.325 | 0.0434 | 4 | 0 |
122,842 | 6.75592 | 0.47218 | 0.45331 | 2.39 | 81.4 | -0.2426 | 0.0368 | 0.2795 | 2,402.4061 | 0.192216 | -441.517979 | -441.506396 | -441.505452 | -441.556989 | 39.062 | CNC(=O)CCCCO | CNC(=O)CCCCO | true | CCCCCC(C)CC | 131.175 | 35.0035 | -0.105 | 2 | 2 | |
49,811 | 2.33405 | 1.68973 | 1.47622 | 3.0619 | 71.15 | -0.2424 | -0.0397 | 0.2027 | 966.5434 | 0.124803 | -437.882953 | -437.875082 | -437.874138 | -437.915621 | 28.854 | O=CC1C=CCOC=N1 | O=CC1C=CCOC=N1 | true | CCC1CCCCCC1 | C1=CCOC=NC1 | 125.127 | 33.436 | 0.1686 | 3 | 0 |
92,811 | 2.89224 | 1.63426 | 1.23114 | 1.3315 | 84.87 | -0.2117 | -0.0175 | 0.1943 | 1,044.7028 | 0.161882 | -385.912103 | -385.904781 | -385.903837 | -385.943567 | 30.034 | OC1CC=C2C=CCC12 | OC1CC=C2C=CCC21 | false | CC1CCC2CCCC12 | C1=CC2=CCCC2C1 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
111,716 | 2.2325 | 1.47338 | 1.09325 | 3.5596 | 78.17 | -0.2567 | 0.0155 | 0.2723 | 1,161.0805 | 0.147663 | -401.925819 | -401.91718 | -401.916236 | -401.959319 | 31.735 | COC1C2CCC12C#N | COC1C2CCC21C#N | false | CCC1C2CCC12CC | C1CC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
106,043 | 2.56086 | 1.47499 | 1.17103 | 0.2786 | 88.95 | -0.2377 | 0.0879 | 0.3255 | 1,190.3718 | 0.206132 | -351.116377 | -351.107517 | -351.106572 | -351.149654 | 34.92 | CCC12C3CC(C13)C2C | CCC12C(C)C3CC1C32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
12,068 | 3.35795 | 1.63661 | 1.45719 | 1.5581 | 78.04 | -0.2243 | 0.0881 | 0.3124 | 991.4783 | 0.188704 | -329.088826 | -329.080495 | -329.079551 | -329.121024 | 32.607 | CCC1(C)CC2NC12 | CCC1(C)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 111.188 | 33.7267 | 1.1468 | 1 | 1 |
74,653 | 4.23931 | 1.29832 | 1.14001 | 0.3976 | 89.22 | -0.2203 | 0.023 | 0.2432 | 1,149.9716 | 0.185082 | -349.931007 | -349.923675 | -349.922731 | -349.962366 | 30.567 | CC1=CC2C3CC2C3C1 | CC1=CC2C3CC2C3C1 | true | CC1CC2C3CC2C3C1 | C1=CC2C3CC2C3C1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
107,366 | 3.63555 | 1.20258 | 1.02093 | 2.9023 | 73.29 | -0.2484 | 0.0224 | 0.2707 | 1,188.3072 | 0.147227 | -439.074504 | -439.066194 | -439.06525 | -439.107601 | 31.425 | COC12CC1OC(=N)C2 | COC12CC(=N)OC1C2 | false | CCC12CC(C)CC1C2 | N=C1CC2CC2O1 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
74,102 | 2.66781 | 1.7298 | 1.23979 | 5.6737 | 73.32 | -0.2148 | -0.0278 | 0.187 | 997.0285 | 0.126293 | -437.892365 | -437.885148 | -437.884203 | -437.923745 | 28.871 | NC1=CC(=O)C2CC1O2 | NC1=CC(=O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | O=C1C=CC2CC1O2 | 125.127 | 30.5554 | -0.4308 | 3 | 1 |
40,074 | 4.69505 | 1.18826 | 1.05682 | 1.5473 | 75.78 | -0.244 | -0.0119 | 0.2321 | 1,128.0094 | 0.136429 | -421.76536 | -421.758193 | -421.757249 | -421.796994 | 28.293 | C1OC11CC2OCC2=C1 | C1=C2COC2CC12CO2 | false | C1CC2CC3(CC3)CC12 | C1=C2COC2CC12CO2 | 124.139 | 31.123 | 0.4843 | 2 | 0 |
19,606 | 3.39498 | 2.43272 | 1.84571 | 2.7845 | 64.33 | -0.2134 | 0.0022 | 0.2155 | 746.7792 | 0.118964 | -362.604365 | -362.597909 | -362.596965 | -362.634726 | 25.282 | CN1C2C3C2C(=O)C13 | CN1C2C(=O)C3C2C31 | false | CC1C2C(C)C3C1C23 | O=C1C2NC3C1C23 | 109.128 | 27.326 | -0.5023 | 2 | 0 |
58,835 | 3.13607 | 1.254 | 1.21293 | 4.3656 | 70.96 | -0.2254 | 0.043 | 0.2684 | 1,113.252 | 0.145383 | -438.973437 | -438.964901 | -438.963956 | -439.006655 | 32.729 | CC(O)C12OC1C1NC21 | CC(O)C12OC1C1NC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1OC21 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
49,015 | 2.94127 | 1.57868 | 1.30064 | 3.1682 | 75.46 | -0.2344 | -0.0318 | 0.2025 | 1,011.7113 | 0.147869 | -401.884522 | -401.87703 | -401.876086 | -401.916407 | 29.549 | O=CC12CCC1C1CN21 | O=CC12CCC1C1CN12 | false | CCC12CCC1C1CC12 | C1CC2C1C1CN21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
107,822 | 3.24282 | 1.45652 | 1.26682 | 1.5272 | 80.65 | -0.2206 | 0.0844 | 0.3049 | 1,092.6124 | 0.18374 | -387.069622 | -387.061698 | -387.060754 | -387.10183 | 31.931 | CCC12CCC3C(O1)C23 | CCC12CCC3C(O1)C32 | false | CCC12CCC3C(C1)C32 | C1CC2C3OC1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
1,507 | 7.95399 | 1.34302 | 1.16571 | 2.5046 | 56.58 | -0.269 | -0.0751 | 0.1939 | 977.2543 | 0.111841 | -361.728608 | -361.720898 | -361.719954 | -361.760927 | 26.086 | CCOC(=N)C=O | CCOC(=N)C=O | true | CCCC(C)CC | 101.105 | 25.4167 | 0.19907 | 3 | 1 | |
84,953 | 2.07598 | 1.86702 | 1.31554 | 1.8597 | 77.78 | -0.2396 | -0.0228 | 0.2168 | 1,042.2743 | 0.16035 | -422.995637 | -422.98739 | -422.986445 | -423.027967 | 32.366 | OC1C=CCOCC=C1 | OC1C=CCOCC=C1 | true | CC1CCCCCCC1 | C1=CCOCC=CC1 | 126.155 | 35.1058 | 0.4899 | 2 | 1 |
115,374 | 3.15824 | 0.99937 | 0.88519 | 2.5353 | 81.5 | -0.2386 | 0.0734 | 0.312 | 1,416.105 | 0.206676 | -425.435527 | -425.426035 | -425.425091 | -425.469583 | 36.347 | CC1CCC(CO)CO1 | CC1CCC(CO)CO1 | true | CCC1CCC(C)CC1 | C1CCOCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
84,450 | 2.62957 | 1.48671 | 1.22317 | 0.1681 | 90.58 | -0.2331 | 0.0253 | 0.2585 | 1,164.2956 | 0.206615 | -351.167522 | -351.158746 | -351.157802 | -351.200297 | 35.141 | CC1C=CC2(C)CCC12 | CC1C=CC2(C)CCC12 | true | CC1CCC2(C)CCC12 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
87,058 | 2.23096 | 1.48972 | 1.14609 | 2.434 | 82.43 | -0.2312 | 0.029 | 0.2602 | 1,156.866 | 0.157983 | -381.975199 | -381.965991 | -381.965046 | -382.008958 | 34.634 | CN1CC1(C#C)C1CN1 | C#CC1(C2CN2)CN1C | false | CCC1(C2CC2)CC1C | C1NC1C1CN1 | 122.171 | 35.9847 | -0.7244 | 2 | 1 |
128,291 | 3.58682 | 1.15451 | 0.88871 | 1.2508 | 72.89 | -0.1913 | 0.0451 | 0.2364 | 1,291.6708 | 0.137152 | -451.355972 | -451.346732 | -451.345788 | -451.390364 | 32.493 | CNC1=NN(C)C(O)=N1 | CNc1nc(O)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 128.135 | 32.2145 | -0.4376 | 5 | 2 |
34,143 | 2.85303 | 1.69739 | 1.35944 | 0.3849 | 75.66 | -0.2379 | 0.022 | 0.2599 | 962.0059 | 0.125335 | -400.643819 | -400.636901 | -400.635957 | -400.675037 | 27.924 | C#CC12NC3C1COC23 | C#CC12NC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3NC2C13 | 121.139 | 31.7177 | -0.6412 | 2 | 1 |
31,840 | 5.01278 | 0.9941 | 0.83633 | 2.809 | 82.06 | -0.1863 | -0.0127 | 0.1737 | 1,340.942 | 0.137484 | -418.065944 | -418.057571 | -418.056627 | -418.098832 | 31.595 | CNC1=NC=C(O)C=C1 | CNc1ccc(O)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 124.143 | 35.4485 | 0.8289 | 3 | 2 |
105,651 | 2.07051 | 1.40083 | 1.25702 | 2.5191 | 76.67 | -0.2409 | 0.0177 | 0.2586 | 1,156.709 | 0.157977 | -419.184929 | -419.175288 | -419.174344 | -419.219329 | 34.764 | COC1(CNC1C)C#N | COC1(C#N)CNC1C | false | CCC1(CC)CCC1C | C1CNC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
17,547 | 4.56098 | 1.74508 | 1.6141 | 2.0196 | 66.7 | -0.2337 | 0.0771 | 0.3108 | 840.4561 | 0.143778 | -363.820129 | -363.813598 | -363.812654 | -363.850679 | 26.064 | C1OC11CC2CN2C1 | C1C2CC3(CO3)CN12 | false | C1C2CC3(CC3)CC12 | C1C2CC3(CO3)CN12 | 111.144 | 28.661 | -0.1567 | 2 | 0 |
27,843 | 2.12534 | 1.85286 | 0.99044 | 7.3586 | 70.8 | -0.2221 | -0.0164 | 0.2057 | 1,103.6526 | 0.101772 | -470.090246 | -470.082086 | -470.081142 | -470.122698 | 30.953 | NC1=CC(N)=NC(=O)O1 | Nc1cc(N)oc(=O)n1 | false | CC1CC(C)CC(C)C1 | O=c1nccco1 | 127.103 | 31.5978 | -0.8008 | 5 | 2 |
34,037 | 3.10463 | 1.3235 | 1.14236 | 3.835 | 76.48 | -0.2692 | 0.0285 | 0.2978 | 1,107.9131 | 0.150187 | -401.958058 | -401.950359 | -401.949414 | -401.990234 | 29.857 | N#CC12CC1CCOC2 | N#CC12COCCC1C2 | false | CCC12CCCCC1C2 | C1CC2CC2CO1 | 123.155 | 31.589 | 0.93658 | 2 | 0 |
43,562 | 2.06885 | 1.62794 | 1.04736 | 3.3581 | 72.64 | -0.2608 | -0.05 | 0.2107 | 1,108.2114 | 0.098654 | -399.528994 | -399.520499 | -399.519554 | -399.563153 | 30.484 | O=C1CC(C#N)C1C#C | C#CC1C(=O)CC1C#N | false | CCC1CC(C)C1CC | O=C1CCC1 | 119.123 | 31.05 | 0.34838 | 2 | 0 |
76,003 | 2.61265 | 1.1918 | 1.06854 | 4.1846 | 81.55 | -0.2434 | 0.0047 | 0.2481 | 1,193.1107 | 0.134062 | -380.834884 | -380.825159 | -380.824215 | -380.869143 | 35.605 | CC1(C#N)C(N)C1C#C | C#CC1C(N)C1(C)C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 120.155 | 34.0184 | 0.10658 | 2 | 1 |
123,921 | 3.54896 | 1.5845 | 1.13242 | 4.3913 | 70.99 | -0.2071 | 0.0089 | 0.2161 | 1,020.1421 | 0.128612 | -434.053068 | -434.046269 | -434.045324 | -434.084165 | 27.243 | C1CNC2=NOC=C2N1 | c1onc2c1NCCN2 | false | C1CCC2CCCC2C1 | c1onc2c1NCCN2 | 125.131 | 33.4824 | 0.512 | 4 | 2 |
124,361 | 5.15024 | 0.99253 | 0.83656 | 1.1846 | 70 | -0.229 | -0.0036 | 0.2255 | 1,303.727 | 0.113825 | -450.163897 | -450.155641 | -450.154697 | -450.198309 | 29.134 | CC(=O)NC1=CNN=N1 | CC(=O)Nc1c[nH]nn1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 126.119 | 30.6864 | -0.2369 | 3 | 2 |
61,849 | 2.56537 | 1.14131 | 0.92125 | 3.5355 | 77.73 | -0.2472 | 0.0225 | 0.2698 | 1,338.5789 | 0.169762 | -440.264175 | -440.254575 | -440.253631 | -440.29977 | 33.936 | CC(OC=N)C1CCO1 | CC(OC=N)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
81,346 | 2.26374 | 1.61286 | 1.46827 | 1.7099 | 83 | -0.2258 | 0.0143 | 0.2401 | 1,071.3403 | 0.183285 | -387.088371 | -387.080033 | -387.079089 | -387.120756 | 33.048 | CC1C2CC=C(C)C1O2 | CC1=CCC2OC1C2C | false | CC1CCC2CC1C2C | C1=CC2CC(C1)O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
109,034 | 2.66617 | 1.31629 | 0.98227 | 1.4927 | 84.32 | -0.2144 | 0.0292 | 0.2436 | 1,258.075 | 0.182718 | -387.084921 | -387.075936 | -387.074992 | -387.118481 | 34.473 | CC1C2CC2C=C1CO | CC1C(CO)=CC2CC21 | false | CCC1CC2CC2C1C | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
120,492 | 2.62311 | 0.9393 | 0.86715 | 1.385 | 82.27 | -0.252 | 0.0589 | 0.3108 | 1,503.9653 | 0.204111 | -425.402025 | -425.391542 | -425.390598 | -425.437917 | 38.082 | COCC1CC(C)C1O | COCC1CC(C)C1O | true | CCCC1CC(C)C1C | C1CCC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
94,436 | 2.25459 | 1.38919 | 1.30039 | 1.6534 | 85.18 | -0.234 | 0.0762 | 0.3102 | 1,186.813 | 0.204922 | -388.274996 | -388.265461 | -388.264517 | -388.30938 | 36.095 | CC1CCC11OCC1C | CC1CCC12OCC2C | false | CC1CCC12CCC2C | C1CC2(C1)CCO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
107,103 | 4.1624 | 0.9166 | 0.84921 | 3.4722 | 77.54 | -0.2439 | -0.0219 | 0.222 | 1,392.3361 | 0.157271 | -422.990998 | -422.981963 | -422.981018 | -423.025427 | 32.914 | COC12CC1C(C2)C=O | COC12CC(C=O)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
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