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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,200 | 2.05119 | 1.88671 | 0.98357 | 4.9189 | 66.44 | -0.2223 | -0.0142 | 0.208 | 1,083.721 | 0.090183 | -494.06666 | -494.059303 | -494.058359 | -494.098589 | 27.856 | NC1=CC(=N)N=C(F)O1 | N=c1cc(N)oc(F)n1 | false | CC1CC(C)CC(C)C1 | N=c1ccocn1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
49,902 | 3.74243 | 1.06759 | 0.91479 | 5.0324 | 70.43 | -0.2778 | -0.0491 | 0.2287 | 1,215.5524 | 0.101224 | -432.892012 | -432.883809 | -432.882865 | -432.925602 | 28.56 | N=C1C(CN1C=O)C#N | N#CC1CN(C=O)C1=N | false | CCC1CC(CC)C1C | N=C1CCN1 | 123.115 | 29.5997 | -0.42455 | 3 | 1 |
133,356 | 3.22262 | 1.48037 | 1.01439 | 4.815 | 63.38 | -0.2427 | -0.0765 | 0.1662 | 1,040.0605 | 0.076578 | -510.069827 | -510.062126 | -510.061182 | -510.102465 | 28.162 | NC1=NC(=N)ON=C1F | N=c1nc(N)c(F)no1 | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 130.082 | 24.5231 | -0.72963 | 5 | 2 |
74,552 | 3.70214 | 1.23284 | 1.19233 | 1.408 | 76.41 | -0.2125 | 0.0535 | 0.266 | 1,131.6803 | 0.159614 | -419.220574 | -419.211884 | -419.21094 | -419.253302 | 33.695 | CC1(C)C2OC(N)=NC12 | CC1(C)C2N=C(N)OC21 | false | CC1CC2C(C1)C2(C)C | C1=NC2CC2O1 | 126.159 | 34.0644 | 0.1083 | 3 | 1 |
113,871 | 5.70349 | 0.55274 | 0.53414 | 1.2267 | 88.94 | -0.2409 | 0.0606 | 0.3015 | 2,104.6096 | 0.18022 | -387.045957 | -387.035027 | -387.034083 | -387.084139 | 37.737 | CC#CCC1CC1CO | CC#CCC1CC1CO | true | CCCCC1CC1CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
113,760 | 2.7304 | 0.96878 | 0.82103 | 2.8039 | 83.98 | -0.2376 | -0.022 | 0.2156 | 1,492.1521 | 0.191177 | -404.329414 | -404.318869 | -404.317925 | -404.365871 | 37.661 | CCC1CN1C(C)C=O | CCC1CN1C(C)C=O | true | CCC(C)C1CC1CC | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
118,292 | 4.24956 | 0.58663 | 0.53697 | 3.6975 | 81.39 | -0.247 | 0.0351 | 0.2821 | 2,077.3103 | 0.192617 | -441.519029 | -441.508083 | -441.507139 | -441.556471 | 38.46 | CCCC(O)CNC=O | CCCC(O)CNC=O | true | CCCCC(C)CCC | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
83,237 | 2.49051 | 1.60549 | 1.38073 | 0.7282 | 81.56 | -0.2174 | 0.0799 | 0.2973 | 1,080.7237 | 0.193556 | -404.329311 | -404.320223 | -404.319279 | -404.362156 | 35.693 | CN1C2COC(C)(C)C12 | CN1C2COC(C)(C)C21 | false | CC1C2CCC(C)(C)C12 | C1OCC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
100,504 | 2.14435 | 1.37848 | 1.01515 | 1.364 | 65.49 | -0.2561 | -0.097 | 0.159 | 1,209.4007 | 0.131843 | -496.120338 | -496.110026 | -496.109082 | -496.156898 | 35.59 | CC(=O)C(=O)C(O)CO | CC(=O)C(=O)C(O)CO | true | CCC(C)C(C)C(C)C | 132.115 | 28.7806 | -1.5023 | 4 | 2 | |
76,258 | 2.5323 | 1.40341 | 0.98256 | 4.5106 | 68.06 | -0.2557 | -0.0465 | 0.2092 | 1,167.6806 | 0.122149 | -475.057702 | -475.048412 | -475.047468 | -475.092312 | 32.116 | CC1C(O)C(=O)N1C=O | CC1C(O)C(=O)N1C=O | true | CCC1C(C)C(C)C1C | O=C1CCN1 | 129.115 | 28.3788 | -1.2656 | 3 | 1 |
96,038 | 3.17358 | 1.06794 | 0.8784 | 5.2353 | 71.86 | -0.2579 | 0.0357 | 0.2936 | 1,297.7997 | 0.147877 | -439.098574 | -439.089554 | -439.08861 | -439.133378 | 32.061 | OC1COCC1CC#N | N#CCC1COCC1O | false | CCCC1CCCC1C | C1CCOC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
16,178 | 4.28946 | 1.63946 | 1.42253 | 1.2631 | 67.59 | -0.249 | 0.0876 | 0.3366 | 927.7868 | 0.154152 | -384.915483 | -384.907896 | -384.906952 | -384.947288 | 28.573 | COC12CC1COC2 | COC12COCC1C2 | false | CCC12CCCC1C2 | C1OCC2CC12 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
111,605 | 2.70598 | 1.48724 | 1.27414 | 2.1729 | 81.51 | -0.2113 | 0.0698 | 0.2811 | 1,105.9392 | 0.184866 | -383.216422 | -383.208346 | -383.207402 | -383.249205 | 31.957 | CCC1C2C3NC3CN12 | CCC1C2C3NC3CN12 | true | CCC1C2CC3CC3C12 | C1C2NC2C2CN12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
50,556 | 3.00359 | 1.31623 | 1.14224 | 3.0819 | 76.04 | -0.2285 | -0.023 | 0.2055 | 1,140.1568 | 0.158446 | -423.024549 | -423.016152 | -423.015207 | -423.058549 | 31.597 | O=CC1CCC2(CC2)O1 | O=CC1CCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
32,122 | 3.75634 | 1.19649 | 0.91354 | 2.0512 | 82.06 | -0.2021 | -0.0003 | 0.2018 | 1,253.8333 | 0.138681 | -414.26594 | -414.257346 | -414.256402 | -414.299412 | 31.79 | CNC1=NC=CC(N)=N1 | CNc1nccc(N)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 124.147 | 35.9911 | 0.1005 | 4 | 2 |
52,656 | 3.46789 | 0.82241 | 0.68784 | 1.2068 | 87.51 | -0.2423 | 0.0279 | 0.2702 | 1,643.9026 | 0.154669 | -385.829285 | -385.818016 | -385.817072 | -385.867095 | 39.119 | CC#CC(C)C(O)C#C | C#CC(O)C(C)C#CC | false | CCCC(C)C(C)CC | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
25,045 | 5.79334 | 1.05652 | 0.89356 | 4.2079 | 80.94 | -0.2341 | -0.0778 | 0.1562 | 1,200.713 | 0.089174 | -415.597484 | -415.589996 | -415.589051 | -415.629876 | 27.997 | N=C1OC=C(C=N1)C#C | C#Cc1cnc(=N)oc1 | false | CCC1CCC(C)CC1 | N=c1nccco1 | 120.111 | 30.2927 | 0.13537 | 3 | 1 |
80,306 | 2.55399 | 1.51487 | 1.2497 | 2.8852 | 64.43 | -0.2394 | 0.0213 | 0.2607 | 1,024.242 | 0.123571 | -475.036166 | -475.027757 | -475.026813 | -475.069147 | 31.821 | OC1C2NC(=O)CC12O | O=C1CC2(O)C(O)C2N1 | false | CC1CC2C(C)C2(C)C1 | O=C1CC2CC2N1 | 129.115 | 27.5043 | -2.0195 | 3 | 3 |
85,046 | 2.33199 | 1.39916 | 1.02328 | 2.845 | 85.02 | -0.2319 | -0.0104 | 0.2215 | 1,273.434 | 0.204856 | -388.340162 | -388.330358 | -388.329414 | -388.374378 | 37.476 | CC1CC(=O)C(C)C1C | CC1CC(=O)C(C)C1C | true | CC1CC(C)C(C)C1C | O=C1CCCC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
85,741 | 3.34042 | 1.20122 | 1.03498 | 3.255 | 79.15 | -0.2486 | 0.0327 | 0.2813 | 1,194.6622 | 0.161084 | -382.074968 | -382.066811 | -382.065867 | -382.107678 | 31.444 | CC1CC(C#N)C2CN12 | CC1CC(C#N)C2CN12 | true | CCC1CC(C)C2CC12 | C1CC2CN2C1 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
48,722 | 3.63722 | 1.36016 | 1.16343 | 2.95 | 75.86 | -0.2417 | -0.0253 | 0.2164 | 1,072.5318 | 0.14856 | -401.920337 | -401.91295 | -401.912006 | -401.952122 | 29.416 | O=CC12CN1C1CC1C2 | O=CC12CC3CC3N1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2N2CC12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
37,206 | 2.85463 | 2.07554 | 1.76088 | 2.4772 | 66.51 | -0.2359 | 0.0342 | 0.2702 | 828.1718 | 0.125463 | -437.74171 | -437.735364 | -437.73442 | -437.772013 | 26.377 | C1OC23COC12C1NC31 | C1OC23COC12C1NC13 | false | C1C2C1C13CCC21CC3 | C1OC23COC12C1NC13 | 125.127 | 28.0777 | -1.1216 | 3 | 1 |
74,546 | 3.41212 | 1.49296 | 1.35175 | 0.9505 | 74.52 | -0.2349 | -0.012 | 0.2228 | 1,003.1737 | 0.134445 | -421.666873 | -421.659503 | -421.658559 | -421.698337 | 29.553 | CC1=CC23COC2C1O3 | CC1=CC23COC2C1O3 | true | CC1CC23CCC2C1C3 | C1=CC23COC2C1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
132,647 | 3.23709 | 1.38711 | 0.97143 | 2.3484 | 61.92 | -0.2297 | -0.0453 | 0.1844 | 1,055.157 | 0.077642 | -518.115497 | -518.108486 | -518.107542 | -518.146948 | 26.83 | NC1=NC(F)=CN=C1F | Nc1nc(F)cnc1F | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 131.085 | 26.3604 | 0.337 | 3 | 1 |
36,827 | 4.0752 | 0.72406 | 0.67212 | 1.8519 | 89.85 | -0.23 | 0.0408 | 0.2709 | 1,731.833 | 0.170645 | -365.935309 | -365.925988 | -365.925044 | -365.971245 | 33.851 | C(C#CC1CC1)N1CC1 | C(#CC1CC1)CN1CC1 | false | C(CC1CC1)CC1CC1 | C(#CC1CC1)CN1CC1 | 121.183 | 36.94 | 0.7154 | 1 | 0 |
87,356 | 1.83906 | 1.58496 | 0.9924 | 3.1399 | 73.86 | -0.2452 | -0.037 | 0.2082 | 1,212.467 | 0.144003 | -439.068758 | -439.059049 | -439.058105 | -439.104183 | 33.981 | CN1CC1(CC=O)C=O | CN1CC1(C=O)CC=O | false | CCCC1(CC)CC1C | C1CN1 | 127.143 | 32.106 | -0.5415 | 3 | 0 |
8,008 | 3.35542 | 1.54323 | 1.20605 | 0.789 | 70.36 | -0.2515 | 0.0653 | 0.3168 | 1,053.7872 | 0.177552 | -386.156307 | -386.1477 | -386.146755 | -386.189789 | 32.474 | CC1CC(O)C(O)C1 | CC1CC(O)C(O)C1 | true | CC1CC(C)C(C)C1 | C1CCCC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
77,887 | 2.14998 | 1.73984 | 1.31408 | 1.4875 | 70.85 | -0.2211 | 0.0125 | 0.2336 | 1,032.5569 | 0.13428 | -455.092356 | -455.083242 | -455.082298 | -455.12582 | 33.643 | CN1C2C(O)C2(O)C1=N | CN1C(=N)C2(O)C(O)C12 | false | CC1C(C)C2(C)C(C)C12 | N=C1NC2CC12 | 128.131 | 30.2343 | -1.61673 | 3 | 3 |
13,900 | 2.87764 | 1.62836 | 1.27272 | 2.222 | 63.99 | -0.233 | 0.0498 | 0.2829 | 1,006.576 | 0.151588 | -422.042879 | -422.033797 | -422.032853 | -422.076453 | 33.607 | CC(O)C1C(O)C1O | CC(O)C1C(O)C1O | true | CC(C)C1C(C)C1C | C1CC1 | 118.132 | 27.1844 | -1.2812 | 3 | 3 |
119,386 | 3.05949 | 1.08601 | 0.95832 | 1.4954 | 72.73 | -0.2517 | 0.0638 | 0.3155 | 1,303.4628 | 0.157525 | -460.077924 | -460.069036 | -460.068092 | -460.112265 | 32.848 | COCC12CC(O1)C2O | COCC12CC(O1)C2O | true | CCCC12CC(C1)C2C | C1C2CC1O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
37,035 | 2.93785 | 1.81354 | 1.48824 | 1.791 | 74.74 | -0.2361 | 0.0268 | 0.2629 | 936.0151 | 0.150197 | -401.924456 | -401.91752 | -401.916576 | -401.955598 | 28.243 | C1C23CCC12OC=NC3 | C1=NCC23CCC2(C3)O1 | false | C1CCC23CCC2(C1)C3 | C1=NCC23CCC2(C3)O1 | 123.155 | 33.459 | 0.9676 | 2 | 0 |
41,506 | 2.84059 | 1.49851 | 1.03409 | 0.1287 | 91 | -0.2252 | 0.0238 | 0.249 | 1,191.9208 | 0.184874 | -349.95619 | -349.948268 | -349.947324 | -349.988677 | 31.592 | C1CC2=CCC=CCC12 | C1=CCC2CCC2=CC1 | false | C1CCC2CCC2CC1 | C1=CCC2CCC2=CC1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
96,874 | 2.24262 | 1.4314 | 0.94234 | 1.4401 | 79.01 | -0.2495 | 0.0284 | 0.2778 | 1,301.6093 | 0.169143 | -440.314123 | -440.304272 | -440.303328 | -440.349495 | 34.965 | CN=C1OC(C)OC1C | CN=C1OC(C)OC1C | true | CCC1CC(C)CC1C | N=C1COCO1 | 129.159 | 34.453 | 0.796 | 3 | 0 |
1,867 | 5.34973 | 2.07798 | 1.59924 | 3.896 | 61.28 | -0.2359 | 0.0378 | 0.2737 | 781.0318 | 0.138466 | -325.835955 | -325.829144 | -325.8282 | -325.866649 | 25.5 | CC1CCC(=O)N1 | CC1CCC(=O)N1 | true | CC1CCC(C)C1 | O=C1CCCN1 | 99.133 | 26.8387 | 0.2849 | 1 | 1 |
108,069 | 2.60252 | 1.64402 | 1.19136 | 1.0992 | 82.99 | -0.2241 | 0.0965 | 0.3206 | 1,119.1371 | 0.181881 | -387.034005 | -387.025302 | -387.024358 | -387.06705 | 33.723 | COC12CC3CC1(C)C23 | COC12CC3CC1(C)C32 | false | CCC12CC3CC1(C)C32 | C1C2CC3C1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
33,586 | 3.9843 | 1.51768 | 1.37192 | 1.8498 | 75.51 | -0.2374 | 0.0335 | 0.2709 | 935.9951 | 0.11266 | -383.369512 | -383.363066 | -383.362122 | -383.400178 | 26.72 | C#CC12C3C1C1C3OC21 | C#CC12C3OC4C3C1C42 | false | CCC12C3CC4C3C1C42 | O1C2C3C1C1C2C31 | 118.135 | 30.397 | 0.2628 | 1 | 0 |
130,456 | 3.06867 | 1.28668 | 0.95259 | 5.1658 | 71.04 | -0.2096 | 0.0056 | 0.2152 | 1,198.1999 | 0.137862 | -455.135915 | -455.127949 | -455.127005 | -455.168722 | 30.331 | [NH3+]CCC1=NOC=C1[O-] | [NH3+]CCc1nocc1[O-] | false | CCCC1CCCC1C | c1cnoc1 | 128.131 | 27.4081 | -1.4674 | 3 | 1 |
17,784 | 5.79367 | 1.01273 | 0.9947 | 2.0418 | 75.34 | -0.2326 | 0.0821 | 0.3147 | 1,264.6652 | 0.176905 | -348.935935 | -348.927923 | -348.926979 | -348.968933 | 30.194 | CCCC1C2CC1O2 | CCCC1C2CC1O2 | true | CCCC1C2CC1C2 | C1C2CC1O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
30,644 | 3.90778 | 0.92994 | 0.90859 | 2.221 | 73.84 | -0.2377 | 0.005 | 0.2427 | 1,338.5108 | 0.147786 | -439.114747 | -439.105778 | -439.104833 | -439.149186 | 32.067 | CC(CO)C1=CN=CO1 | CC(CO)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 127.143 | 32.0038 | 0.7704 | 3 | 1 |
111,884 | 2.57282 | 1.28853 | 1.17923 | 2.4527 | 77.5 | -0.2426 | 0.0656 | 0.3082 | 1,172.5352 | 0.184731 | -424.207911 | -424.199352 | -424.198408 | -424.241279 | 32.869 | OCC1C2CCOCC12 | OCC1C2CCOCC12 | true | CCC1C2CCCCC12 | C1CC2CC2CO1 | 128.171 | 32.9918 | 0.2612 | 2 | 1 |
18,537 | 4.05155 | 2.07406 | 1.63527 | 2.7493 | 66.45 | -0.2565 | -0.0049 | 0.2516 | 791.873 | 0.121326 | -362.67391 | -362.667757 | -362.666813 | -362.704252 | 24.09 | N=C1OC2C=CCC12 | N=C1OC2C=CCC12 | true | CC1CC2CCCC12 | N=C1OC2C=CCC12 | 109.128 | 29.8467 | 0.93857 | 2 | 1 |
103,479 | 2.31089 | 1.68773 | 1.21928 | 1.5097 | 71.63 | -0.2202 | 0.0584 | 0.2786 | 1,083.309 | 0.156307 | -460.09671 | -460.087335 | -460.086391 | -460.130317 | 34.963 | COC1(C)C2OCC12O | COC1(C)C2OCC21O | false | CCC1(C)C2CCC21C | C1OC2CC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
16,367 | 2.58799 | 2.02981 | 1.37112 | 1.7437 | 74.78 | -0.2517 | 0.0755 | 0.3272 | 990.3109 | 0.176 | -348.983416 | -348.974991 | -348.974047 | -349.015946 | 32.027 | CC1CC(C)C11CO1 | CC1CC(C)C12CO2 | false | CC1CC(C)C12CC2 | C1CC2(C1)CO2 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
110,338 | 2.6449 | 1.20932 | 1.06227 | 2.4355 | 80.22 | -0.2381 | -0.022 | 0.216 | 1,257.2729 | 0.169696 | -403.128764 | -403.119588 | -403.118644 | -403.162802 | 34.148 | CCC1C2N1C(C)C2=O | CCC1C2C(=O)C(C)N12 | false | CCC1C2C(C)C(C)C12 | O=C1CN2CC12 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
95,500 | 2.19055 | 1.49555 | 0.93602 | 1.9415 | 76.85 | -0.2449 | 0.0126 | 0.2575 | 1,256.9734 | 0.171219 | -440.288771 | -440.279753 | -440.278809 | -440.322787 | 33.957 | CC1CC(O)COC=N1 | CC1CC(O)COC=N1 | true | CC1CCCCC(C)C1 | C1=NCCCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
12,398 | 3.12605 | 2.11528 | 1.33089 | 3.502 | 65.63 | -0.2359 | 0.0273 | 0.2632 | 912.706 | 0.143707 | -401.03124 | -401.023576 | -401.022632 | -401.06331 | 27.899 | CN1CCOCC1=O | CN1CCOCC1=O | true | CC1CCCCC1C | O=C1COCCN1 | 115.132 | 28.456 | -0.525 | 2 | 0 |
40,628 | 3.49589 | 1.22703 | 1.22018 | 1.9752 | 78.8 | -0.239 | 0.0856 | 0.3246 | 1,130.9212 | 0.17305 | -403.092944 | -403.085493 | -403.084548 | -403.125162 | 29.725 | C1CN1C1C2CCC1O2 | C1CC2OC1C2N1CC1 | false | C1CC1C1C2CCC1C2 | C1CC2OC1C2N1CC1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
81,640 | 4.67721 | 0.89277 | 0.81731 | 2.6895 | 63.7 | -0.2759 | -0.0061 | 0.2698 | 1,340.2806 | 0.111002 | -494.837693 | -494.829887 | -494.828943 | -494.871148 | 28.589 | OC1C2OC1C2OC=O | O=COC1C2OC1C2O | false | CCCC1C2CC1C2C | C1C2CC1O2 | 130.099 | 25.6048 | -1.3301 | 4 | 1 |
65,655 | 3.78378 | 0.9356 | 0.83828 | 2.454 | 78.74 | -0.2494 | 0.0753 | 0.3247 | 1,432.4707 | 0.181196 | -424.191053 | -424.181706 | -424.180762 | -424.226256 | 34.182 | CC1(CC2CCO2)CO1 | CC1(CC2CCO2)CO1 | true | CC1(CC2CCC2)CC1 | C1CC(CC2CO2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
13,650 | 5.96089 | 0.93415 | 0.85609 | 0.8257 | 86.37 | -0.2271 | -0.0227 | 0.2043 | 1,309.4541 | 0.116809 | -325.438372 | -325.430045 | -325.429101 | -325.471276 | 30.265 | CN1CC1C#CC#C | C#CC#CC1CN1C | false | CCCCC1CC1C | C1CN1 | 105.14 | 33.027 | -0.063 | 1 | 0 |
33,973 | 2.33225 | 1.76455 | 1.21275 | 1.8149 | 80.75 | -0.2281 | 0.0204 | 0.2485 | 1,047.4559 | 0.135739 | -380.759027 | -380.751059 | -380.750115 | -380.79132 | 31.341 | C#CC12NC1CC21CN1 | C#CC12NC1CC21CN1 | true | CCC12CC1CC21CC1 | C1NC12CC1NC12 | 120.155 | 33.8384 | -0.9241 | 2 | 2 |
92,190 | 2.69663 | 1.94757 | 1.74298 | 2.1383 | 68.7 | -0.2285 | 0.0571 | 0.2856 | 868.2439 | 0.151543 | -439.041003 | -439.034662 | -439.033718 | -439.071328 | 27.322 | OC1CC2OC3C2NC13 | OC1CC2OC3C1NC23 | false | CC1CC2CC3C1CC23 | C1CC2OC3C1NC23 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
96,353 | 2.07353 | 1.67235 | 1.20586 | 1.9068 | 80.69 | -0.254 | 0.0749 | 0.3288 | 1,162.1018 | 0.205371 | -425.441201 | -425.431737 | -425.430793 | -425.474508 | 37.12 | CC1COCOC1(C)C | CC1COCOC1(C)C | true | CC1CCCCC1(C)C | C1COCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
88,026 | 2.32061 | 1.35824 | 1.08897 | 2.0439 | 81.56 | -0.2505 | 0.0188 | 0.2693 | 1,204.3866 | 0.157099 | -385.818629 | -385.809488 | -385.808543 | -385.85266 | 34.14 | CC1CC11COC1C#C | C#CC1OCC12CC2C | false | CCC1CCC12CC2C | C1CC12COC2 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
53,691 | 5.20441 | 0.49231 | 0.46618 | 1.1103 | 92.77 | -0.242 | 0.0624 | 0.3044 | 2,434.1557 | 0.201765 | -388.272852 | -388.26086 | -388.259916 | -388.313166 | 40.713 | CC#CCCOC(C)C | CC#CCCOC(C)C | true | CCCCCCC(C)C | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
21,206 | 6.81592 | 1.29283 | 1.1055 | 1.8567 | 68.16 | -0.1977 | 0.0288 | 0.2265 | 1,073.6703 | 0.132102 | -376.137588 | -376.129298 | -376.128353 | -376.171006 | 28.902 | CNC1=NNC(C)=N1 | CNc1n[nH]c(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 112.136 | 30.6664 | 0.15482 | 3 | 2 |
86,586 | 2.4673 | 1.40513 | 1.33484 | 4.0927 | 68.08 | -0.2527 | 0.0104 | 0.2631 | 1,060.1388 | 0.148219 | -476.248135 | -476.23949 | -476.238546 | -476.281356 | 33.275 | NC(=O)C1CC(O)C1O | NC(=O)C1CC(O)C1O | true | CC(C)C1CC(C)C1C | C1CCC1 | 131.131 | 29.315 | -1.7866 | 3 | 3 |
66,801 | 3.32179 | 1.96283 | 1.96001 | 1.2768 | 73.17 | -0.231 | 0.0603 | 0.2913 | 803.2692 | 0.137241 | -384.569788 | -384.563892 | -384.562947 | -384.59956 | 26.069 | OC12C3C4C5C3C1C5C24 | OC12C3C4C5C3C1C5C42 | false | CC12C3C4C5C3C1C5C42 | C12C3C4C1C1C2C3C41 | 120.151 | 29.3798 | 0.0989 | 1 | 1 |
2,672 | 20.36739 | 0.83103 | 0.80646 | 1.5608 | 71.27 | -0.2428 | -0.0122 | 0.2306 | 1,316.7682 | 0.099537 | -307.259167 | -307.251131 | -307.250187 | -307.291521 | 27.659 | OCCC#CC#C | C#CC#CCCO | false | CCCCCCC | 94.113 | 28.3118 | 0.0054 | 1 | 1 | |
12,273 | 4.0122 | 1.48036 | 1.16163 | 2.6648 | 67.42 | -0.2309 | 0.0261 | 0.257 | 1,048.7931 | 0.141189 | -401.005462 | -400.99672 | -400.995776 | -401.039124 | 29.886 | COC1CN(C)C1=O | COC1CN(C)C1=O | true | CCC1CC(C)C1C | O=C1CCN1 | 115.132 | 28.434 | -0.5266 | 2 | 0 |
260 | 8.72739 | 1.81809 | 1.54762 | 1.2601 | 50.08 | -0.2458 | -0.0111 | 0.2348 | 760.732 | 0.117054 | -307.586014 | -307.578343 | -307.577399 | -307.618405 | 25.274 | CC(=O)CCO | CC(=O)CCO | true | CCCC(C)C | 88.106 | 22.3838 | -0.0422 | 2 | 1 | |
93,570 | 3.59315 | 1.0167 | 0.81161 | 4.6008 | 89.69 | -0.1916 | -0.0203 | 0.1713 | 1,435.448 | 0.170333 | -403.185119 | -403.175498 | -403.174554 | -403.219949 | 34.357 | CN1CCC(=C1)C(C)=O | CC(=O)C1=CN(C)CC1 | false | CC1CCC(C(C)C)C1 | C1=CNCC1 | 125.171 | 36.011 | 0.7948 | 2 | 0 |
3,279 | 5.47177 | 2.59896 | 2.07966 | 3.641 | 53.79 | -0.2364 | -0.0366 | 0.1998 | 623.1584 | 0.10191 | -344.4257 | -344.419918 | -344.418974 | -344.455472 | 21.343 | O=C1CC2COC12 | O=C1CC2COC12 | true | CC1CC2CCC12 | O=C1CC2COC12 | 98.101 | 22.854 | -0.0258 | 2 | 0 |
536 | 15.46437 | 1.39898 | 1.37994 | 4.1439 | 51.52 | -0.2771 | 0.0095 | 0.2866 | 860.792 | 0.118294 | -307.596472 | -307.589259 | -307.588314 | -307.62831 | 23.614 | CCCOC=O | CCCOC=O | true | CCCCCC | 88.106 | 22.307 | 0.5694 | 2 | 0 | |
102,560 | 2.41446 | 1.16332 | 0.97395 | 3.5407 | 79.04 | -0.239 | 0.0739 | 0.3129 | 1,331.4631 | 0.193572 | -441.445237 | -441.435317 | -441.434372 | -441.480268 | 36.993 | CC1CN1C(CO)CO | CC1CN1C(CO)CO | true | CCC(CC)C1CC1C | C1CN1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
44,495 | 4.37595 | 1.41998 | 1.22251 | 1.0605 | 69.36 | -0.2534 | 0.0131 | 0.2665 | 990.139 | 0.126154 | -437.831644 | -437.825112 | -437.824168 | -437.862964 | 26.25 | N=C1CC2C3OC2C3O1 | N=C1CC2C3OC2C3O1 | true | CC1CC2C3CC2C3C1 | N=C1CC2C3OC2C3O1 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
28,419 | 3.06069 | 1.35406 | 0.94526 | 3.1478 | 80.91 | -0.1924 | -0.01 | 0.1824 | 1,199.7714 | 0.137264 | -418.078441 | -418.070064 | -418.06912 | -418.11088 | 32.489 | CC1=CC(O)=CN=C1N | Cc1cc(O)cnc1N | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 124.143 | 35.0512 | 0.67782 | 3 | 2 |
76,351 | 1.96939 | 1.6177 | 1.13655 | 5.3436 | 64.25 | -0.2422 | -0.0204 | 0.2218 | 1,101.4939 | 0.133797 | -496.078146 | -496.068833 | -496.067889 | -496.11273 | 33.677 | OC1C(O)C(C=O)C1O | O=CC1C(O)C(O)C1O | false | CCC1C(C)C(C)C1C | C1CCC1 | 132.115 | 27.5744 | -2.1022 | 4 | 3 |
29,463 | 3.24786 | 1.59802 | 1.07979 | 1.4296 | 77.55 | -0.1881 | -0.0014 | 0.1867 | 1,065.2829 | 0.126613 | -400.770384 | -400.763131 | -400.762187 | -400.80176 | 28.896 | NC1=COC2=C1C=CC2 | Nc1coc2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2ccoc2C1 | 121.139 | 35.8584 | 1.4311 | 2 | 1 |
4,881 | 5.03551 | 1.34547 | 1.13166 | 5.2215 | 63.25 | -0.2132 | 0.0266 | 0.2398 | 1,036.0259 | 0.119436 | -399.862269 | -399.854707 | -399.853763 | -399.894467 | 27.492 | CCC1=COC(=O)N1 | CCc1coc(=O)[nH]1 | false | CCC1CCC(C)C1 | O=c1[nH]cco1 | 113.116 | 28.7067 | 0.5303 | 2 | 1 |
19,816 | 4.42003 | 2.13262 | 1.90597 | 3.3543 | 56.53 | -0.261 | -0.0167 | 0.2443 | 703.9213 | 0.096736 | -398.551188 | -398.545486 | -398.544542 | -398.580967 | 22.256 | O=C1OC2C3CN3C12 | O=C1OC2C3CN3C12 | true | CC1CC2C3CC3C12 | O=C1OC2C3CN3C12 | 111.1 | 24.162 | -1.0218 | 3 | 0 |
122,378 | 4.01833 | 0.78388 | 0.76077 | 0.9424 | 86.44 | -0.237 | 0.0867 | 0.3237 | 1,654.1206 | 0.205417 | -388.256166 | -388.246566 | -388.245622 | -388.2917 | 35.409 | CCCOC1C2CCC12 | CCCOC1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
63,151 | 2.31906 | 1.6751 | 1.3486 | 1.9803 | 75.25 | -0.2404 | -0.0268 | 0.2135 | 1,047.4348 | 0.157743 | -423.0145 | -423.00571 | -423.004766 | -423.047788 | 32.868 | CC1(C)C2OCC2C1=O | CC1(C)C(=O)C2COC21 | false | CC1C2CCC2C1(C)C | O=C1CC2OCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
103,774 | 3.23637 | 1.09186 | 0.95143 | 2.1331 | 78.8 | -0.2505 | 0.066 | 0.3165 | 1,327.5252 | 0.17995 | -424.194752 | -424.18501 | -424.184065 | -424.229515 | 35.681 | CCC1(C)OC11COC1 | CCC1(C)OC12COC2 | false | CCC1(C)CC12CCC2 | C1OCC12CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
32,274 | 2.60857 | 1.52692 | 0.96964 | 4.9435 | 74.28 | -0.2331 | -0.0129 | 0.2202 | 1,148.6036 | 0.126623 | -434.120964 | -434.112781 | -434.111836 | -434.153905 | 30.384 | NC1=NC=NC=C1CO | Nc1ncncc1CO | false | CCC1CCCCC1C | c1cncnc1 | 125.131 | 32.3672 | -0.4489 | 4 | 2 |
101,333 | 3.21941 | 0.77884 | 0.73093 | 3.2327 | 79.12 | -0.2478 | 0.0659 | 0.3136 | 1,663.3442 | 0.192757 | -441.451843 | -441.441119 | -441.440175 | -441.488784 | 38.52 | CCC(O)C1NC1CO | CCC(O)C1NC1CO | true | CCC(C)C1CC1CC | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
53,364 | 3.20817 | 0.93583 | 0.85419 | 3.8326 | 78.73 | -0.2303 | 0.0307 | 0.261 | 1,421.1257 | 0.13672 | -418.003397 | -417.994403 | -417.993459 | -418.038876 | 31.724 | CC#CC1COC(=N)N1 | CC#CC1COC(=N)N1 | true | CCCC1CCC(C)C1 | N=C1NCCO1 | 124.143 | 34.0524 | -0.06713 | 2 | 2 |
93,315 | 2.11229 | 1.67084 | 1.13175 | 3.1122 | 78.61 | -0.2577 | 0.0158 | 0.2735 | 1,126.7186 | 0.14739 | -401.937826 | -401.929058 | -401.928114 | -401.971224 | 32.96 | CC1COC(=N)C1C#C | C#CC1C(=N)OCC1C | false | CCC1C(C)CCC1C | N=C1CCCO1 | 123.155 | 35.1657 | 0.87937 | 2 | 1 |
24,028 | 4.52337 | 1.06789 | 0.87815 | 2.3954 | 78.03 | -0.2511 | -0.0423 | 0.2088 | 1,246.5602 | 0.113857 | -379.686728 | -379.679004 | -379.67806 | -379.720436 | 28.308 | C#CCC1=CN=CN=C1 | C#CCc1cncnc1 | false | CCCC1CCCCC1 | c1cncnc1 | 118.139 | 34.569 | 0.6523 | 2 | 0 |
50,235 | 2.99518 | 1.6061 | 1.39098 | 3.7698 | 71.46 | -0.2451 | -0.0277 | 0.2174 | 966.1947 | 0.135868 | -421.762891 | -421.7557 | -421.754756 | -421.794618 | 28.112 | O=CC1OC2C3CC3C12 | O=CC1OC2C3CC3C12 | true | CCC1CC2C3CC3C12 | C1OC2C1C1CC12 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
131,823 | 5.77273 | 0.69442 | 0.66983 | 3.8492 | 70.59 | -0.2802 | -0.0223 | 0.2579 | 1,643.5468 | 0.137136 | -451.304102 | -451.295362 | -451.294418 | -451.339411 | 29.867 | OCCCN1N=CN=N1 | OCCCn1ncnn1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 128.135 | 29.5198 | -0.9445 | 5 | 1 |
11,428 | 4.59577 | 1.35071 | 1.20771 | 4.6836 | 65.33 | -0.238 | 0.0385 | 0.2765 | 1,027.0657 | 0.142882 | -401.035107 | -401.027177 | -401.026232 | -401.067836 | 28.713 | COC1CNC(=O)C1 | COC1CNC(=O)C1 | true | CCC1CCC(C)C1 | O=C1CCCN1 | 115.132 | 28.4237 | -0.4787 | 2 | 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 |
104,117 | 3.43953 | 1.01392 | 0.97363 | 3.9048 | 81.93 | -0.2354 | 0.0386 | 0.274 | 1,337.8531 | 0.194678 | -404.40952 | -404.400029 | -404.399085 | -404.443554 | 36.256 | CCC1(C)CNC(=O)C1 | CCC1(C)CNC(=O)C1 | true | CCC1(C)CCC(C)C1 | O=C1CCCN1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
56,321 | 4.87865 | 0.53924 | 0.527 | 3.7163 | 78.56 | -0.2475 | -0.0211 | 0.2264 | 2,090.0116 | 0.168042 | -440.334281 | -440.323258 | -440.322314 | -440.373315 | 36.698 | CC(=O)NCCCC=O | CC(=O)NCCCC=O | true | CCCCCCC(C)C | 129.159 | 33.9817 | 0.1016 | 2 | 1 | |
98,367 | 2.14076 | 1.26175 | 0.82778 | 2.8586 | 66.92 | -0.2796 | -0.015 | 0.2646 | 1,354.3512 | 0.13232 | -496.152359 | -496.142122 | -496.141178 | -496.189563 | 33.957 | COC(=O)C(C)OC=O | COC(=O)C(C)OC=O | true | CCCC(C)C(C)CC | 132.115 | 28.627 | -0.2791 | 4 | 0 | |
13,075 | 4.18257 | 1.22075 | 1.03355 | 4.1998 | 75.47 | -0.2999 | 0.0382 | 0.3381 | 1,156.4584 | 0.165978 | -327.939457 | -327.931107 | -327.930162 | -327.972552 | 30.807 | CC1CCC1CC#N | CC1CCC1CC#N | true | CCCC1CCC1C | C1CCC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
107,307 | 3.35989 | 1.12988 | 0.94758 | 1.9164 | 84.23 | -0.2315 | 0.0094 | 0.2409 | 1,332.8969 | 0.18143 | -387.098258 | -387.089144 | -387.0882 | -387.131995 | 34.779 | CCC12CC(C)=CC1O2 | CCC12CC(C)=CC1O2 | true | CCC12CC(C)CC1C2 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
10,270 | 2.39159 | 1.62315 | 1.23971 | 1.9686 | 62.14 | -0.254 | -0.0546 | 0.1994 | 1,021.5279 | 0.126063 | -420.884737 | -420.875244 | -420.874299 | -420.920519 | 31.882 | CC(O)C(C=O)C=O | CC(O)C(C=O)C=O | true | CCC(CC)C(C)C | 116.116 | 27.2988 | -0.6188 | 3 | 1 | |
28,309 | 5.05039 | 1.24098 | 1.00243 | 1.6087 | 81.08 | -0.174 | -0.0108 | 0.1632 | 1,123.573 | 0.126435 | -400.787819 | -400.780542 | -400.779597 | -400.819307 | 28.682 | OC1=CN2CC=CC2=C1 | Oc1cc2n(c1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2cccn2C1 | 121.139 | 35.1308 | 1.2205 | 2 | 1 |
11,374 | 5.35336 | 1.12393 | 0.9686 | 1.4814 | 77.52 | -0.2225 | 0.0369 | 0.2594 | 1,235.5521 | 0.176944 | -349.019453 | -349.010747 | -349.009803 | -349.052781 | 32.156 | CC1CC=C(CO)C1 | CC1CC=C(CO)C1 | true | CCC1CCC(C)C1 | C1=CCCC1 | 112.172 | 33.5668 | 1.335 | 1 | 1 |
3,398 | 4.76309 | 2.4405 | 2.21585 | 2.3623 | 58.09 | -0.2301 | -0.0213 | 0.2088 | 647.6019 | 0.113029 | -324.540084 | -324.533737 | -324.532793 | -324.570221 | 23.601 | CN1C2CC(=O)C12 | CN1C2CC(=O)C21 | false | CC1CC2C(C)C12 | O=C1CC2NC12 | 97.117 | 24.963 | -0.3582 | 2 | 0 |
14,126 | 3.67294 | 1.58664 | 1.34264 | 1.2408 | 74.72 | -0.2451 | 0.0746 | 0.3197 | 1,001.1591 | 0.176808 | -348.977497 | -348.969193 | -348.968249 | -349.009954 | 32.015 | CC(O)C12CC1CC2 | CC(O)C12CCC1C2 | false | CC(C)C12CCC1C2 | C1CC2CC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
26,026 | 4.49584 | 0.9849 | 0.95899 | 1.3719 | 70.06 | -0.2371 | 0.014 | 0.2511 | 1,231.2968 | 0.126112 | -434.1324 | -434.124067 | -434.123123 | -434.166766 | 30.014 | NC(=O)CN1C=CN=C1 | NC(=O)Cn1ccnc1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 125.131 | 31.4214 | -0.6316 | 3 | 1 |
35,068 | 3.79773 | 1.34177 | 1.28511 | 1.0263 | 85.17 | -0.2155 | -0.0392 | 0.1763 | 1,031.493 | 0.135702 | -347.412093 | -347.404932 | -347.403988 | -347.443523 | 29.318 | C#CC1C=C2CC3C1C23 | C#CC1C=C2CC3C2C13 | false | CCC1CC2CC3C1C23 | C1=C2CC3C(C1)C23 | 116.163 | 35.493 | 1.4417 | 0 | 0 |
22,247 | 2.21094 | 1.59435 | 0.93161 | 4.8695 | 75.01 | -0.1969 | -0.0515 | 0.1454 | 1,191.6699 | 0.121493 | -471.207413 | -471.198145 | -471.197201 | -471.241499 | 33.89 | CC(=O)C(=N[O-])C(N)=[NH2+] | CC(=O)C(=N[O-])C(N)=[NH2+] | true | CCC(C(C)C)C(C)C | 129.119 | 32.6028 | -2.3695 | 3 | 2 | |
53,221 | 4.05956 | 0.84252 | 0.77153 | 4.489 | 80.48 | -0.2444 | -0.0297 | 0.2147 | 1,492.8706 | 0.123985 | -400.768393 | -400.759451 | -400.758507 | -400.804255 | 31.352 | CC#CC1NC(=O)C=C1 | CC#CC1C=CC(=O)N1 | false | CCCC1CCC(C)C1 | O=C1C=CCN1 | 121.139 | 34.5207 | 0.0643 | 1 | 1 |
9,682 | 4.77199 | 1.04479 | 0.98644 | 1.2563 | 79.13 | -0.2497 | 0.0708 | 0.3205 | 1,316.4319 | 0.198215 | -350.201679 | -350.19183 | -350.190886 | -350.236008 | 36.464 | CCC1CC1(O)CC | CCC1CC1(O)CC | true | CCC1CC1(C)CC | C1CC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
53,194 | 3.20416 | 1.08659 | 1.00947 | 0.7353 | 77.37 | -0.2258 | 0.0483 | 0.2741 | 1,259.5036 | 0.135187 | -421.771564 | -421.762861 | -421.761916 | -421.806427 | 30.665 | CC#CC1C2OCOC12 | CC#CC1C2OCOC12 | true | CCCC1C2CCCC12 | C1OC2CC2O1 | 124.139 | 31.553 | 0.381 | 2 | 0 |
42,964 | 2.63306 | 2.00773 | 1.42317 | 4.7056 | 67.17 | -0.245 | -0.0289 | 0.2161 | 910.4292 | 0.126288 | -437.855928 | -437.849172 | -437.848228 | -437.887278 | 26.339 | O=C1C2OCC2C2CN12 | O=C1C2OCC2C2CN12 | true | CC1C2CCC2C2CC12 | O=C1C2OCC2C2CN12 | 125.127 | 28.731 | -0.7742 | 2 | 0 |
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