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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
107,570 | 3.29384 | 1.34011 | 1.10019 | 0.9359 | 72.05 | -0.2509 | 0.0227 | 0.2736 | 1,115.6075 | 0.148778 | -439.076111 | -439.068019 | -439.067075 | -439.108971 | 30.763 | OCC12CC1CN=CO2 | OCC12CC1CN=CO2 | true | CCC12CCCCC1C2 | C1=NCC2CC2O1 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
71,570 | 3.03654 | 1.68229 | 1.50017 | 3.431 | 67.9 | -0.2241 | -0.0108 | 0.2134 | 908.3568 | 0.125573 | -437.838876 | -437.831988 | -437.831043 | -437.869837 | 28.044 | OC12CC3C1NC2C3=O | O=C1C2CC3(O)C1NC23 | false | CC1C2CC3(C)C1CC23 | O=C1C2CC3C1NC23 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
96,582 | 2.09862 | 1.40886 | 0.97728 | 1.2059 | 88.51 | -0.2396 | 0.0794 | 0.3189 | 1,339.5036 | 0.23122 | -389.494215 | -389.484911 | -389.483966 | -389.527856 | 36.7 | CC1CCCCCOC1 | CC1CCCCCOC1 | true | CC1CCCCCCC1 | C1CCCOCCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
592 | 11.38234 | 1.74877 | 1.65851 | 0.9417 | 57.75 | -0.2495 | 0.0923 | 0.3419 | 774.9385 | 0.142346 | -271.606364 | -271.599345 | -271.598401 | -271.637363 | 24.416 | COCC1CC1 | COCC1CC1 | true | CCCC1CC1 | C1CC1 | 86.134 | 24.6 | 1.0428 | 1 | 0 |
122,019 | 5.35324 | 0.53226 | 0.5047 | 1.8228 | 88.33 | -0.2482 | 0.0853 | 0.3335 | 2,287.4341 | 0.225455 | -426.615651 | -426.603636 | -426.602692 | -426.65418 | 41.246 | CCOCC(C)COC | CCOCC(C)COC | true | CCCCC(C)CCC | 132.203 | 37.533 | 1.3054 | 2 | 0 | |
110,206 | 2.01197 | 1.6283 | 1.08071 | 0.9793 | 87.56 | -0.2409 | 0.0867 | 0.3276 | 1,248.634 | 0.204154 | -388.248094 | -388.238291 | -388.237347 | -388.28228 | 37.207 | COC1C2(C)CC1(C)C2 | COC1C2(C)CC1(C)C2 | true | CCC1C2(C)CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
80,384 | 2.13856 | 1.61662 | 1.36724 | 1.5101 | 78.68 | -0.2352 | 0.0723 | 0.3076 | 1,088.9369 | 0.18014 | -424.199207 | -424.189536 | -424.188592 | -424.232513 | 37.717 | CC12C(O)C1CC2(C)O | CC1(O)CC2C(O)C21C | false | CC1C2CC(C)(C)C12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
127,942 | 2.50878 | 1.64153 | 0.99851 | 2.2211 | 79.76 | -0.1984 | -0.0358 | 0.1626 | 1,137.9757 | 0.125804 | -434.072408 | -434.064414 | -434.06347 | -434.10482 | 30.346 | CN=C1NN=CC=C1O | CN=c1[nH]nccc1O | false | CCC1CCCCC1C | N=c1cccn[nH]1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
18,315 | 3.85079 | 2.14675 | 1.48132 | 2.1929 | 63.35 | -0.2381 | -0.0319 | 0.2061 | 803.7322 | 0.109076 | -378.708312 | -378.702032 | -378.701088 | -378.738816 | 23.983 | O=C1CN=C2NCC12 | O=C1CN=C2NCC12 | true | CC1CCC2CCC12 | O=C1CN=C2NCC12 | 110.116 | 28.8017 | -0.813 | 3 | 1 |
47,337 | 3.2533 | 1.18443 | 0.88764 | 4.6135 | 76.2 | -0.263 | -0.0833 | 0.1797 | 1,219.8861 | 0.115121 | -416.871902 | -416.864179 | -416.863235 | -416.904437 | 28.573 | O=C1NCCC(=C1)C#N | N#CC1=CC(=O)NCC1 | false | CCC1CCCC(C)C1 | O=C1C=CCCN1 | 122.127 | 31.3227 | -0.04372 | 2 | 1 |
55,988 | 3.61241 | 0.98655 | 0.80656 | 3.912 | 67.02 | -0.2451 | -0.0459 | 0.1992 | 1,341.4068 | 0.122959 | -475.050451 | -475.041648 | -475.040703 | -475.085104 | 31.443 | NC(=O)CC1OCC1=O | NC(=O)CC1OCC1=O | true | CC(C)CC1CCC1C | O=C1COC1 | 129.115 | 28.5584 | -1.1703 | 3 | 1 |
27,528 | 4.35111 | 0.98128 | 0.85435 | 1.8554 | 80.65 | -0.2115 | 0.0166 | 0.2282 | 1,366.2099 | 0.148626 | -401.955554 | -401.947236 | -401.946292 | -401.98903 | 30.906 | CC1=CC(=CO1)C1CN1 | Cc1cc(C2CN2)co1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CN2)co1 | 123.155 | 34.1887 | 1.23232 | 2 | 1 |
5,873 | 3.463 | 1.22109 | 1.14616 | 3.5399 | 75.73 | -0.25 | 0.0312 | 0.2812 | 1,164.8583 | 0.186902 | -366.30368 | -366.293825 | -366.292881 | -366.338266 | 36.01 | CC(C)(C)CNC=O | CC(C)(C)CNC=O | true | CCCCC(C)(C)C | 115.176 | 33.5217 | 0.7785 | 1 | 1 | |
94,810 | 2.31717 | 1.6352 | 1.23401 | 1.4625 | 77.93 | -0.2403 | 0.0591 | 0.2993 | 1,106.7207 | 0.182013 | -424.214947 | -424.205671 | -424.204727 | -424.249879 | 34.913 | CC1OCC2(CC2)C1O | CC1OCC2(CC2)C1O | true | CC1CCC2(CC2)C1C | C1CC2(CC2)CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
85,616 | 2.33144 | 1.7337 | 1.12197 | 4.5883 | 70.25 | -0.2715 | -0.0139 | 0.2576 | 1,087.4714 | 0.136013 | -458.999636 | -458.991475 | -458.99053 | -459.032831 | 30.312 | CC1OC(=O)OCC=C1 | CC1C=CCOC(=O)O1 | false | CC1CCCCC(C)C1 | O=C1OCC=CCO1 | 128.127 | 31.035 | 1.0979 | 3 | 0 |
38,373 | 2.09634 | 2.05155 | 1.30853 | 0.9651 | 77.76 | -0.2316 | 0.0717 | 0.3033 | 1,039.6379 | 0.18493 | -424.197569 | -424.189916 | -424.188972 | -424.229302 | 31.206 | C1C2CC1OCCOC2 | C1COC2CC(CO1)C2 | false | C1CCC2CC(CC1)C2 | C1COC2CC(CO1)C2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
90,737 | 3.2663 | 1.3384 | 1.1081 | 2.1527 | 75.58 | -0.2383 | -0.0241 | 0.2142 | 1,134.4545 | 0.159471 | -423.039258 | -423.031075 | -423.030131 | -423.072374 | 31.023 | CC1CC2C1OCC2=O | CC1CC2C(=O)COC12 | false | CC1CC2C(C)CCC12 | O=C1COC2CCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
77,972 | 3.41085 | 1.25187 | 1.04235 | 1.9422 | 69.74 | -0.2514 | -0.0343 | 0.2171 | 1,129.2212 | 0.135346 | -458.907856 | -458.899814 | -458.89887 | -458.940487 | 30.939 | OC1C2C(O)C1C2C=O | O=CC1C2C(O)C1C2O | false | CCC1C2C(C)C1C2C | C1C2CC1C2 | 128.127 | 28.5476 | -1.2171 | 3 | 2 |
88,220 | 3.69917 | 0.69318 | 0.66426 | 2.6335 | 82.31 | -0.2615 | -0.0572 | 0.2044 | 1,729.0574 | 0.132129 | -421.797656 | -421.787653 | -421.786709 | -421.834547 | 34.093 | CC1OC1C#CC(C)=O | CC(=O)C#CC1OC1C | false | CC(C)CCC1CC1C | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
63,000 | 2.41354 | 1.72048 | 1.51892 | 1.8164 | 80.3 | -0.2535 | 0.0818 | 0.3353 | 1,018.2732 | 0.182793 | -387.073661 | -387.065516 | -387.064571 | -387.105572 | 33.31 | CC1(C)C2CC2C2OC12 | CC1(C)C2CC2C2OC21 | false | CC1(C)C2CC2C2CC21 | C1C2CC2C2OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
10,944 | 4.50078 | 1.42045 | 1.28745 | 3.0919 | 65.78 | -0.2418 | -0.034 | 0.2078 | 974.4754 | 0.128245 | -383.707881 | -383.700114 | -383.699169 | -383.740387 | 28.334 | CC12CC1C(O2)C=O | CC12CC1C(C=O)O2 | false | CCC1CC2(C)CC12 | C1OC2CC12 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
63,843 | 2.75945 | 1.39777 | 1.38403 | 1.6005 | 83.93 | -0.2354 | 0.0797 | 0.3151 | 1,111.77 | 0.207349 | -388.290587 | -388.282233 | -388.281289 | -388.322969 | 34.35 | CC1(C)CC2CC(C1)O2 | CC1(C)CC2CC(C1)O2 | true | CC1(C)CC2CC(C2)C1 | C1CC2CC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
127,832 | 4.62981 | 1.0648 | 0.87152 | 3.7479 | 70.93 | -0.237 | -0.0452 | 0.1918 | 1,268.4559 | 0.113073 | -450.125147 | -450.116888 | -450.115944 | -450.158486 | 29.656 | CN=C(N)C1=NOC=N1 | CN=C(N)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.119 | 30.9464 | -0.5953 | 4 | 1 |
101,500 | 3.39019 | 0.7483 | 0.68587 | 3.2729 | 73.05 | -0.27 | -0.0315 | 0.2385 | 1,646.4543 | 0.144806 | -476.236803 | -476.226702 | -476.225758 | -476.273071 | 34.875 | CC(CO)N=COC=O | CC(CO)N=COC=O | true | CCCCCC(C)CC | 131.131 | 32.1888 | -0.4315 | 4 | 1 | |
55,991 | 3.56912 | 0.98782 | 0.82582 | 2.8064 | 66.86 | -0.2576 | 0.0236 | 0.2812 | 1,338.2707 | 0.125174 | -471.26034 | -471.251407 | -471.250463 | -471.295137 | 31.993 | NC(=O)NC1CNC1=O | NC(=O)NC1CNC1=O | true | CC(C)CC1CCC1C | O=C1CCN1 | 129.119 | 29.5168 | -1.8469 | 2 | 3 |
60,111 | 3.9451 | 0.96551 | 0.87434 | 3.1772 | 79.3 | -0.2501 | 0.0747 | 0.3248 | 1,406.2315 | 0.181182 | -424.196112 | -424.186914 | -424.18597 | -424.23038 | 35.104 | CC(O)CC12CCC1O2 | CC(O)CC12CCC1O2 | true | CC(C)CC12CCC1C2 | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
27,506 | 2.08907 | 2.01984 | 1.02706 | 4.323 | 65.08 | -0.2474 | -0.0142 | 0.2332 | 1,054.2808 | 0.09153 | -486.154156 | -486.146513 | -486.145569 | -486.186549 | 28.173 | NC1=NC(=N)NC(=O)O1 | N=c1nc(N)oc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ncoc(=O)[nH]1 | 128.091 | 27.3908 | -1.57543 | 5 | 3 |
124,376 | 5.05541 | 1.01237 | 0.84789 | 3.8712 | 68.99 | -0.2316 | 0.0014 | 0.233 | 1,292.0427 | 0.113053 | -453.991765 | -453.983503 | -453.982559 | -454.026173 | 29.092 | CC(=O)OC1=CNN=C1 | CC(=O)Oc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 126.115 | 29.8967 | 0.335 | 3 | 1 |
38,056 | 3.23745 | 1.76591 | 1.67587 | 1.269 | 71.14 | -0.2407 | -0.0099 | 0.2309 | 876.8499 | 0.137408 | -421.735944 | -421.729436 | -421.728492 | -421.766588 | 27.087 | C1CC23OC(C=C2)C3O1 | C1=CC23CCOC2C1O3 | false | C1CC2C3CCC2(C1)C3 | C1=CC23CCOC2C1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
24,058 | 4.12892 | 0.95723 | 0.92448 | 1.5519 | 72.99 | -0.2067 | 0.023 | 0.2298 | 1,283.2071 | 0.113086 | -416.795388 | -416.787236 | -416.786292 | -416.829295 | 29.737 | C#CCNC1=NC=CO1 | C#CCNc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 122.127 | 33.8257 | 0.7197 | 3 | 1 |
79,841 | 2.69823 | 1.71333 | 1.46928 | 1.0708 | 78.4 | -0.1919 | 0.092 | 0.2839 | 1,007.1861 | 0.171541 | -403.099835 | -403.09184 | -403.090896 | -403.131803 | 31.62 | CN1C2C3OCC1C23C | CN1C2COC3C1C32C | false | CC1C2CCC3C1C23C | C1OC2C3NC1C32 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
76,880 | 2.14467 | 1.73911 | 1.41801 | 0.1262 | 90.3 | -0.2746 | 0.0731 | 0.3477 | 1,113.4818 | 0.232662 | -352.386431 | -352.378008 | -352.377064 | -352.418848 | 34.983 | CC1C2CCC(C2)C1C | CC1C2CCC(C2)C1C | true | CC1C2CCC(C2)C1C | C1CC2CCC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
89,333 | 1.90223 | 1.74486 | 1.10816 | 4.1843 | 78.38 | -0.2429 | 0.0197 | 0.2625 | 1,141.3087 | 0.146698 | -401.939771 | -401.930878 | -401.929934 | -401.973073 | 33.539 | CC1CC2(O)CC12C#N | CC1CC2(O)CC12C#N | true | CCC12CC1(C)CC2C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
36,783 | 5.60655 | 0.61456 | 0.57494 | 4.5529 | 81.46 | -0.2808 | 0.0109 | 0.2918 | 1,901.7024 | 0.170343 | -403.13597 | -403.12646 | -403.125515 | -403.17193 | 33.445 | N#CCOCC1CCC1 | N#CCOCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 125.171 | 33.773 | 1.32668 | 2 | 0 |
127,075 | 2.5729 | 1.3549 | 1.08782 | 3.5895 | 75.56 | -0.235 | -0.0312 | 0.2038 | 1,184.3535 | 0.145503 | -435.240327 | -435.230899 | -435.229955 | -435.2752 | 33.367 | CN(C)C1=C(C)ON=N1 | Cc1onnc1N(C)C | false | CC(C)C1CCCC1C | c1conn1 | 127.147 | 33.362 | 0.44402 | 4 | 0 |
122,730 | 9.55211 | 0.41068 | 0.39766 | 6.0775 | 88.85 | -0.2683 | -0.0372 | 0.2311 | 2,593.6691 | 0.14564 | -401.929124 | -401.91874 | -401.917795 | -401.966241 | 34.679 | COCCCC#CC#N | COCCCC#CC#N | true | CCCCCCCCC | 123.155 | 34.499 | 0.93998 | 2 | 0 | |
44,043 | 3.48644 | 1.8168 | 1.54824 | 4.5533 | 62.21 | -0.2573 | -0.0337 | 0.2236 | 834.0775 | 0.088343 | -456.40898 | -456.402893 | -456.401949 | -456.439358 | 24.382 | O=C1OC23CC4C2OC134 | O=C1OC23CC4C2OC143 | false | CC1CC23CC4C2CC143 | O=C1OC23CC4C2OC143 | 124.095 | 24.534 | -0.5469 | 3 | 0 |
43,540 | 2.65719 | 1.42353 | 1.04217 | 2.8156 | 72.71 | -0.2475 | -0.0464 | 0.2011 | 1,115.7705 | 0.109697 | -420.569544 | -420.561222 | -420.560278 | -420.602802 | 30.78 | O=C1CC(C#C)C11CO1 | C#CC1CC(=O)C12CO2 | false | CCC1CC(C)C12CC2 | O=C1CCC12CO2 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
115,573 | 2.07555 | 1.44269 | 1.19434 | 2.3774 | 72.67 | -0.2444 | -0.0308 | 0.2136 | 1,151.547 | 0.156459 | -460.149816 | -460.140228 | -460.139284 | -460.184632 | 34.659 | COC1CCC1(O)C=O | COC1CCC1(O)C=O | true | CCC1CCC1(C)CC | C1CCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
36,960 | 6.14338 | 0.51275 | 0.50709 | 0.0759 | 94.13 | -0.2643 | 0.0944 | 0.3587 | 2,282.2563 | 0.228966 | -352.335155 | -352.325055 | -352.324111 | -352.37151 | 37.628 | C(CC1CC1)CC1CC1 | C(CC1CC1)CC1CC1 | true | C(CC1CC1)CC1CC1 | C(CC1CC1)CC1CC1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
33,127 | 3.03023 | 1.02542 | 0.77852 | 1.2771 | 87.45 | -0.169 | 0.0612 | 0.2302 | 1,505.0749 | 0.182961 | -383.305992 | -383.296084 | -383.295139 | -383.340985 | 36.522 | CCNC1=CNC=C1C | CCNc1c[nH]cc1C | false | CCCC1CCCC1C | c1cc[nH]c1 | 124.187 | 39.6934 | 1.75492 | 1 | 2 |
91,777 | 2.38265 | 1.70564 | 1.24547 | 1.8957 | 75.33 | -0.2328 | -0.021 | 0.2118 | 1,064.5003 | 0.159347 | -423.048923 | -423.040314 | -423.03937 | -423.081909 | 33.004 | CC12CC1CC(O)C2=O | CC12CC1CC(O)C2=O | true | CC1CC2CC2(C)C1C | O=C1CCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
129,883 | 5.35718 | 0.78394 | 0.729 | 2.6516 | 72.25 | -0.2096 | 0.0037 | 0.2133 | 1,525.9997 | 0.137162 | -451.312829 | -451.303866 | -451.302922 | -451.347511 | 32.065 | NC1=CN(CCO)N=N1 | Nc1cn(CCO)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 128.135 | 31.5202 | -1.1474 | 5 | 2 |
89,075 | 3.91815 | 0.79133 | 0.73471 | 3.8348 | 72.77 | -0.2376 | 0.07 | 0.3076 | 1,571.6084 | 0.157041 | -460.09706 | -460.087809 | -460.086865 | -460.132453 | 33.508 | OC1CC1OCC1CO1 | OC1CC1OCC1CO1 | true | CC1CC1CCC1CC1 | C1CC1OCC1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
115,073 | 3.1618 | 1.26585 | 0.99549 | 1.2214 | 76.04 | -0.2379 | 0.0036 | 0.2414 | 1,196.9374 | 0.160094 | -423.013504 | -423.005253 | -423.004309 | -423.046452 | 31.64 | OCC1CC=CC2OC12 | OCC1CC=CC2OC12 | true | CCC1CCCC2CC12 | C1=CC2OC2CC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
23,735 | 3.26333 | 2.18145 | 1.31805 | 1.0278 | 70.63 | -0.2363 | -0.0028 | 0.2335 | 881.8796 | 0.119688 | -370.706479 | -370.699627 | -370.698682 | -370.737528 | 26.108 | CC1=CC=CC=C1F | Cc1ccccc1F | false | CC1CCCCC1C | c1ccccc1 | 110.131 | 31.137 | 2.13412 | 0 | 0 |
79,360 | 2.35377 | 1.90904 | 1.75127 | 2.1443 | 76.2 | -0.2208 | 0.0631 | 0.284 | 928.2762 | 0.17511 | -403.144153 | -403.136949 | -403.136004 | -403.175572 | 29.569 | OC1C2C3CCC1CN23 | OC1C2CCC3C1N3C2 | false | CC1C2CCC3C(C2)C13 | C1CC2C3CC1CN23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
40,902 | 3.40633 | 1.25443 | 1.23478 | 1.6533 | 81.67 | -0.2176 | 0.073 | 0.2906 | 1,138.3683 | 0.184781 | -387.071567 | -387.063761 | -387.062817 | -387.103943 | 30.928 | C1CC2(O1)C1CCCC21 | C1CC2C(C1)C21CCO1 | false | C1CC2C(C1)C21CCC1 | C1CC2C(C1)C21CCO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
18,485 | 5.73462 | 1.24767 | 1.15261 | 1.7808 | 69.51 | -0.2507 | 0.0558 | 0.3065 | 1,032.5666 | 0.129317 | -346.527864 | -346.520398 | -346.519453 | -346.559884 | 28.156 | C#CCC1CC2OC12 | C#CCC1CC2OC12 | true | CCCC1CC2CC12 | C1CC2OC12 | 108.14 | 30.218 | 0.797 | 1 | 0 |
99,183 | 5.09376 | 0.76159 | 0.71244 | 1.8441 | 76.34 | -0.2444 | 0.0162 | 0.2606 | 1,635.7696 | 0.170786 | -440.304501 | -440.294792 | -440.293847 | -440.340687 | 34.312 | NCC(=O)OC1CCC1 | NCC(=O)OC1CCC1 | true | CCC(C)CC1CCC1 | C1CCC1 | 129.159 | 32.7854 | 0.0408 | 3 | 1 |
13,988 | 5.12137 | 1.08461 | 1.01268 | 1.1592 | 75.23 | -0.2455 | 0.0809 | 0.3264 | 1,212.7716 | 0.177251 | -348.971819 | -348.963448 | -348.962504 | -349.004938 | 31.325 | OCCC12CC1CC2 | OCCC12CCC1C2 | false | CCCC12CCC1C2 | C1CC2CC12 | 112.172 | 31.4768 | 1.1689 | 1 | 1 |
53,200 | 3.05291 | 1.01068 | 0.82968 | 2.4118 | 83.34 | -0.2315 | -0.0205 | 0.211 | 1,418.4316 | 0.134278 | -384.694862 | -384.685663 | -384.684719 | -384.73186 | 32.1 | CC#CC1C=CCC1=O | CC#CC1C=CCC1=O | true | CCCC1CCCC1C | O=C1CC=CC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
121,170 | 2.39798 | 0.99127 | 0.74684 | 1.882 | 85.9 | -0.2467 | 0.032 | 0.2787 | 1,605.5 | 0.193106 | -404.353431 | -404.343072 | -404.342127 | -404.389806 | 36.328 | CCCC1COC1=NC | CCCC1COC1=NC | true | CCCC1CCC1CC | N=C1CCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
4,549 | 3.92281 | 1.668 | 1.1847 | 2.3547 | 68.62 | -0.1718 | 0.0544 | 0.2262 | 980.0176 | 0.130838 | -379.942358 | -379.933874 | -379.932929 | -379.975026 | 30.878 | CN1C=C(O)C=C1N | Cn1cc(O)cc1N | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 112.132 | 31.4902 | 0.3129 | 3 | 2 |
54,104 | 2.94178 | 1.55414 | 1.20724 | 2.3382 | 68.7 | -0.2422 | 0.0155 | 0.2577 | 1,027.4206 | 0.136625 | -455.096782 | -455.088773 | -455.087829 | -455.129248 | 31.652 | NC(=O)C1(N)C2CC1O2 | NC(=O)C1(N)C2CC1O2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1O2 | 128.131 | 29.3908 | -1.6597 | 3 | 2 |
2,575 | 2.95335 | 2.59702 | 1.72882 | 1.0756 | 67.36 | -0.2455 | 0.0848 | 0.3303 | 826.4594 | 0.169954 | -310.899911 | -310.891559 | -310.890614 | -310.932271 | 30.512 | CCC1(CC1)OC | CCC1(OC)CC1 | false | CCC1(CC)CC1 | C1CC1 | 100.161 | 29.265 | 1.5754 | 1 | 0 |
55,179 | 3.31425 | 1.32172 | 1.10204 | 3.8429 | 71.45 | -0.2321 | 0.0328 | 0.2649 | 1,111.6118 | 0.149058 | -439.083664 | -439.075622 | -439.074678 | -439.117525 | 30.445 | NC(=O)C1CC2COC12 | NC(=O)C1CC2COC21 | false | CC(C)C1CC2CCC21 | C1CC2OCC12 | 127.143 | 30.5314 | -0.4934 | 2 | 1 |
106,903 | 2.8481 | 1.24895 | 1.06122 | 1.9016 | 69.5 | -0.2351 | -0.0217 | 0.2133 | 1,154.4213 | 0.134269 | -458.93818 | -458.929175 | -458.928231 | -458.972265 | 32.782 | OCC12CC1C(=O)C2O | O=C1C(O)C2(CO)CC12 | false | CCC12CC1C(C)C2C | O=C1CC2CC12 | 128.127 | 28.6396 | -1.0714 | 3 | 2 |
37,006 | 3.12982 | 1.20023 | 1.18711 | 1.5452 | 83.45 | -0.2191 | 0.0775 | 0.2966 | 1,190.458 | 0.182556 | -387.043056 | -387.034561 | -387.033617 | -387.076666 | 32.51 | C1C2(CCC2)C11CCO1 | C1CC2(C1)CC21CCO1 | false | C1CC2(C1)CC21CCC1 | C1CC2(C1)CC21CCO1 | 124.183 | 34.201 | 1.7195 | 1 | 0 |
67,660 | 3.02014 | 1.95497 | 1.70308 | 0.6406 | 73.85 | -0.2036 | 0.0732 | 0.2768 | 878.3957 | 0.149516 | -401.882292 | -401.875705 | -401.874761 | -401.912835 | 27.595 | CC12C3OC4CN1C4C23 | CC12C3OC4CN1C4C32 | false | CC12C3CC4CC1C2C43 | C1C2OC3C4C2N1C34 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
69,864 | 2.68198 | 1.69128 | 1.20004 | 1.6876 | 83.12 | -0.217 | 0.018 | 0.235 | 1,057.5684 | 0.145718 | -364.694184 | -364.685877 | -364.684933 | -364.726506 | 33.04 | CC12CC1N1CC21C#C | C#CC12CN1C1CC12C | false | CCC12CC1C1CC12C | C1C2C1N1CC21 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
83,376 | 2.59417 | 1.71919 | 1.51748 | 1.6481 | 81.29 | -0.2349 | 0.0766 | 0.3116 | 1,004.587 | 0.184995 | -387.026507 | -387.019181 | -387.018237 | -387.057662 | 30.929 | CC1C2CCC11OCC21 | CC1C2CCC13OCC23 | false | CC1C2CCC13CCC23 | C1CC23CC1C2CO3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
53,823 | 3.86775 | 0.91065 | 0.77349 | 2.1675 | 78.85 | -0.2347 | -0.0489 | 0.1858 | 1,492.1322 | 0.158114 | -419.221423 | -419.211737 | -419.210793 | -419.257064 | 34.741 | CC(=O)C(=N)NC1CC1 | CC(=O)C(=N)NC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 126.159 | 34.5654 | 0.30467 | 2 | 2 |
17,417 | 4.28554 | 1.716 | 1.60298 | 2.7909 | 64.65 | -0.2371 | 0.0613 | 0.2984 | 847.6713 | 0.129547 | -383.664529 | -383.657508 | -383.656564 | -383.695494 | 27.606 | OC1CC11OC2CC12 | OC1CC12OC1CC12 | false | CC1CC12CC1CC12 | C1C2OC3(CC3)C12 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
69,804 | 2.67993 | 1.91067 | 1.31861 | 2.1475 | 68.55 | -0.2382 | -0.045 | 0.1932 | 946.2336 | 0.124314 | -437.849048 | -437.841697 | -437.840753 | -437.880619 | 29.166 | OC12CC1N1CC1C2=O | O=C1C2CN2C2CC12O | false | CC1C2CC2C2CC12C | O=C1C2CC2N2CC12 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
4,672 | 7.02794 | 1.29821 | 1.09723 | 3.6462 | 69.43 | -0.1992 | -0.0278 | 0.1714 | 1,008.3688 | 0.108769 | -378.771755 | -378.764646 | -378.763701 | -378.802916 | 26.701 | NC1=CN(C=O)C=C1 | Nc1ccn(C=O)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 110.116 | 30.9929 | 0.1086 | 3 | 1 |
38,578 | 2.8216 | 2.23527 | 2.07281 | 0.4302 | 72.52 | -0.2032 | 0.0887 | 0.292 | 798.0153 | 0.152414 | -401.910573 | -401.904927 | -401.903983 | -401.940146 | 25.151 | C1C2OC3C4CC2N1C34 | C1C2C3OC4CN(C14)C23 | false | C1C2CC3C4CC2C1C34 | C1C2C3OC4CN(C14)C23 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
104,186 | 2.37814 | 1.25223 | 1.23123 | 2.2422 | 81.25 | -0.2449 | 0.062 | 0.3069 | 1,215.4897 | 0.203652 | -425.419812 | -425.409577 | -425.408633 | -425.453861 | 39.835 | CC1(C)CCC1(O)CO | CC1(C)CCC1(O)CO | true | CCC1(C)CCC1(C)C | C1CCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
125,548 | 4.74249 | 1.23888 | 1.00624 | 3.2109 | 80.34 | -0.1955 | 0.0447 | 0.2402 | 1,183.3544 | 0.151277 | -398.155232 | -398.147496 | -398.146552 | -398.187545 | 29.392 | CC1=NN2CCNC2=C1 | Cc1cc2n(n1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCN2 | 123.159 | 35.4537 | 0.61702 | 3 | 1 |
29,636 | 2.48618 | 1.97923 | 1.11022 | 6.5683 | 70.12 | -0.2457 | -0.0352 | 0.2105 | 1,016.7071 | 0.115067 | -450.207273 | -450.199392 | -450.198448 | -450.239624 | 29.314 | CN1C(=O)N=CN=C1N | Cn1c(N)ncnc1=O | false | CC1CCCC(C)C1C | O=c1ncnc[nH]1 | 126.119 | 31.6854 | -1.2425 | 5 | 1 |
86,827 | 2.77297 | 1.1965 | 0.97815 | 6.7695 | 75.26 | -0.2352 | 0.0424 | 0.2777 | 1,251.7553 | 0.171808 | -440.307297 | -440.29848 | -440.297536 | -440.341845 | 33.25 | [NH3+]C1CC(CC([O-])=O)C1 | [NH3+]C1CC(CC(=O)[O-])C1 | false | CC(C)CC1CC(C)C1 | C1CCC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
94,932 | 2.55211 | 1.51352 | 1.24755 | 4.2897 | 68.85 | -0.2341 | -0.0134 | 0.2207 | 1,041.0938 | 0.135758 | -458.946919 | -458.938875 | -458.937931 | -458.979886 | 30.144 | OC1COC2C(C=O)C12 | O=CC1C2OCC(O)C12 | false | CCC1C2CCC(C)C12 | C1CC2CC2O1 | 128.127 | 28.7908 | -0.809 | 3 | 1 |
50,154 | 5.15292 | 0.98582 | 0.8854 | 3.5824 | 79.73 | -0.2128 | -0.0095 | 0.2032 | 1,283.5924 | 0.137093 | -418.010132 | -418.002168 | -418.001224 | -418.043469 | 29.686 | O=CN1CC2(CN2)C=C1 | O=CN1C=CC2(CN2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CN1)CN2 | 124.143 | 32.6437 | -0.6859 | 2 | 1 |
133,365 | 2.38075 | 1.87979 | 1.05119 | 4.1458 | 64.96 | -0.2313 | -0.0295 | 0.2018 | 1,021.0267 | 0.089662 | -494.048699 | -494.041271 | -494.040327 | -494.080348 | 28.547 | NC1=NN=CC(O)=C1F | Nc1nncc(O)c1F | false | CC1CCCC(C)C1C | c1ccnnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
71,370 | 3.01029 | 2.03678 | 1.61752 | 0.9794 | 66.32 | -0.2482 | 0.0542 | 0.3024 | 843.579 | 0.126047 | -437.787679 | -437.781496 | -437.780552 | -437.817834 | 26.355 | OC12CN3C1C1OC1C23 | OC12CN3C1C1OC1C32 | false | CC12CC3C1C1CC1C32 | C1C2C3C4OC4C2N13 | 125.127 | 27.8928 | -1.4351 | 3 | 1 |
110,478 | 4.12702 | 1.35221 | 1.33618 | 0.9741 | 77.88 | -0.2322 | 0.0843 | 0.3165 | 1,036.7824 | 0.160307 | -385.80231 | -385.795126 | -385.794182 | -385.834169 | 28.669 | COC1C2C3C4C3C2C14 | COC1C2C3C1C1C2C31 | false | CCC1C2C3C1C1C2C31 | C1C2C3C1C1C2C31 | 122.167 | 31.737 | 0.753 | 1 | 0 |
128,298 | 5.40912 | 0.95642 | 0.81962 | 3.0087 | 74.93 | -0.2217 | -0.0494 | 0.1723 | 1,338.8436 | 0.113926 | -450.162238 | -450.15394 | -450.152996 | -450.195842 | 28.915 | CNC1=NN(C=O)C=N1 | CNc1ncn(C=O)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 126.119 | 31.7172 | -0.6419 | 5 | 1 |
118,304 | 5.87282 | 0.61709 | 0.57914 | 6.1416 | 70.89 | -0.2684 | 0.0166 | 0.285 | 1,874.1047 | 0.156216 | -497.302998 | -497.29253 | -497.291586 | -497.339711 | 35.575 | COCC(O)COC=O | COCC(O)COC=O | true | CCCCC(C)CCC | 134.131 | 29.8988 | -0.8333 | 4 | 1 | |
71,077 | 2.62493 | 1.53948 | 1.33174 | 2.6042 | 73.14 | -0.2351 | 0.0058 | 0.2409 | 1,025.1418 | 0.13473 | -421.793808 | -421.78572 | -421.784776 | -421.826073 | 31.364 | CC12CC3C(=O)C1C23O | CC12CC3C(=O)C1C32O | false | CC1C2CC3(C)C1C23C | O=C1C2CC3C1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
19,585 | 4.00791 | 1.98887 | 1.8316 | 1.7843 | 69.96 | -0.2511 | 0.0926 | 0.3437 | 807.6073 | 0.155704 | -347.755683 | -347.749342 | -347.748398 | -347.785711 | 26.415 | CC1C2CC1C1OC21 | CC1C2CC1C1OC21 | true | CC1C2CC1C1CC21 | C1C2CC1C1OC21 | 110.156 | 29.422 | 1.0396 | 1 | 0 |
75,086 | 3.03267 | 1.40723 | 1.11311 | 2.9429 | 74.62 | -0.2392 | -0.0321 | 0.2071 | 1,109.6097 | 0.135572 | -421.841752 | -421.83381 | -421.832866 | -421.874252 | 30.24 | CC1=CCC(=O)C2OC12 | CC1=CCC(=O)C2OC12 | true | CC1CCC(C)C2CC12 | O=C1CC=CC2OC12 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
2,900 | 6.92692 | 1.87275 | 1.50799 | 5.3865 | 64.89 | -0.2072 | -0.0281 | 0.1791 | 773.9363 | 0.115229 | -324.602888 | -324.596471 | -324.595526 | -324.633298 | 23.18 | O=CC1=CNCC1 | O=CC1=CNCC1 | true | CCC1CCCC1 | C1=CNCC1 | 97.117 | 26.7667 | 0.0625 | 2 | 1 |
8,900 | 2.76385 | 1.63874 | 1.13633 | 2.4755 | 65.65 | -0.2495 | 0.0053 | 0.2548 | 1,090.4022 | 0.150708 | -422.097621 | -422.08777 | -422.086825 | -422.133206 | 33.108 | COC(C)C(=O)OC | COC(=O)C(C)OC | false | CCC(C)C(C)CC | 118.132 | 28.487 | 0.1943 | 3 | 0 | |
27,252 | 3.06729 | 1.56392 | 1.05981 | 1.7432 | 80.47 | -0.1783 | 0.0447 | 0.223 | 1,124.8674 | 0.149769 | -401.983473 | -401.975346 | -401.974402 | -402.016163 | 30.63 | CC1=C2OCCC2=CN1 | Cc1[nH]cc2c1OCC2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1CCO2 | 123.155 | 34.7287 | 1.25802 | 1 | 1 |
58,203 | 2.67232 | 1.04022 | 0.89888 | 4.2814 | 86.63 | -0.2256 | 0.0353 | 0.2608 | 1,423.2968 | 0.203639 | -384.473357 | -384.462368 | -384.461424 | -384.509176 | 40.309 | CC(C)N(C)C(C)C#N | CC(C)N(C)C(C)C#N | true | CCC(C)C(C)C(C)C | 126.203 | 37.974 | 1.23868 | 2 | 0 | |
101,212 | 2.762 | 1.03727 | 0.78722 | 2.7849 | 84.14 | -0.228 | -0.0216 | 0.2064 | 1,481.2866 | 0.191873 | -404.343279 | -404.333345 | -404.332401 | -404.378355 | 36.77 | CCC(C)N1CC(=O)C1 | CCC(C)N1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
96,653 | 3.07961 | 1.21025 | 1.01847 | 2.9089 | 73.34 | -0.2311 | 0.0285 | 0.2596 | 1,233.7663 | 0.159467 | -456.339822 | -456.330544 | -456.3296 | -456.374973 | 33.324 | CN=C(N)C1OCCO1 | CN=C(N)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 130.147 | 33.2384 | -0.6537 | 3 | 1 |
93,586 | 4.21841 | 0.89638 | 0.81774 | 2.2042 | 87.06 | -0.2243 | 0.0186 | 0.2429 | 1,463.6609 | 0.183551 | -387.091743 | -387.082978 | -387.082034 | -387.125628 | 33.758 | OC1CCC(=C1)C1CC1 | OC1C=C(C2CC2)CC1 | false | CC1CCC(C2CC2)C1 | C1=C(C2CC2)CCC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
32,587 | 2.63014 | 1.20894 | 0.89789 | 1.9029 | 91.65 | -0.1869 | 0.0509 | 0.2379 | 1,398.5223 | 0.193672 | -367.266469 | -367.256353 | -367.255409 | -367.301684 | 36.993 | CCN1C=C(C)C=C1C | CCn1cc(C)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 123.199 | 39.58 | 2.12484 | 1 | 0 |
10,100 | 2.30209 | 1.67496 | 1.09177 | 3.8265 | 66.8 | -0.2744 | 0.0012 | 0.2755 | 1,083.5428 | 0.129652 | -379.963752 | -379.954796 | -379.953852 | -379.998324 | 30.606 | CCC(NC=O)C#N | CCC(C#N)NC=O | false | CCCC(CC)CC | 112.132 | 28.8917 | 0.03458 | 2 | 1 | |
33,343 | 5.25642 | 0.775 | 0.73689 | 4.9874 | 84.61 | -0.2571 | -0.0519 | 0.2052 | 1,487.8051 | 0.113446 | -379.60589 | -379.598094 | -379.59715 | -379.638956 | 28.641 | N#CC#CC1CC2CN12 | N#CC#CC1CC2CN12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 118.139 | 32.288 | -0.03012 | 2 | 0 |
105,130 | 2.52049 | 1.22861 | 0.95999 | 1.1441 | 71.63 | -0.3263 | -0.0411 | 0.2852 | 1,217.0251 | 0.110694 | -416.807061 | -416.798021 | -416.797077 | -416.841301 | 31.642 | CCC1(OC1C#N)C#N | CCC1(C#N)OC1C#N | false | CCC1CC1(CC)CC | C1CO1 | 122.127 | 29.121 | 0.58116 | 3 | 0 |
19,120 | 2.76789 | 2.00555 | 1.39784 | 1.976 | 70.94 | -0.2461 | 0.047 | 0.2931 | 918.8538 | 0.128748 | -346.529656 | -346.521831 | -346.520887 | -346.56182 | 29.445 | C#CC1(CC1)C1OC1 | C#CC1(C2CO2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1C1CO1 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
51,851 | 2.93603 | 1.21544 | 0.89766 | 1.7909 | 69.64 | -0.2358 | -0.0386 | 0.1972 | 1,243.492 | 0.137071 | -455.183719 | -455.175293 | -455.174349 | -455.21763 | 30.537 | O=CNC1CNCC1=O | O=CNC1CNCC1=O | true | CCCC1CCCC1C | O=C1CCNC1 | 128.131 | 30.8644 | -1.7267 | 3 | 2 |
29,501 | 3.38349 | 1.67374 | 1.12856 | 2.6713 | 70.02 | -0.2246 | -0.0271 | 0.1975 | 991.9007 | 0.104464 | -432.898065 | -432.891402 | -432.890458 | -432.928967 | 26.086 | NC1=NCC2=C1OC=N2 | NC1=NCc2ncoc21 | false | CC1CCC2CCCC12 | C1=NCc2ncoc21 | 123.115 | 30.9314 | -0.1065 | 4 | 1 |
41,157 | 2.91811 | 1.85723 | 1.43425 | 0.8784 | 73.92 | -0.2441 | 0.0793 | 0.3235 | 942.7775 | 0.16231 | -422.977513 | -422.970914 | -422.96997 | -423.008075 | 28.118 | C1OC23CC(C2)OCC13 | C1OC2CC3(C2)OCC13 | false | C1CC2CCC23CC1C3 | C1OC2CC3(C2)OCC13 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
82,919 | 2.89387 | 1.39883 | 1.17039 | 2.2223 | 82.68 | -0.2173 | 0.0741 | 0.2915 | 1,163.6524 | 0.183496 | -383.234668 | -383.226293 | -383.225349 | -383.267001 | 33.397 | CC1C2N1CC1NC21C | CC1C2N1CC1NC12C | false | CC1C2CC3CC3(C)C12 | C1C2NC2C2CN12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
40,284 | 2.46736 | 1.519 | 1.16857 | 1.1952 | 84.92 | -0.243 | 0.077 | 0.32 | 1,170.7905 | 0.207803 | -388.285122 | -388.276616 | -388.275672 | -388.317943 | 34.167 | C1CC11CCCCCO1 | C1CCOC2(CC1)CC2 | false | C1CCCC2(CC1)CC2 | C1CCOC2(CC1)CC2 | 126.199 | 36.385 | 2.1096 | 1 | 0 |
82,958 | 3.07382 | 1.51775 | 1.43324 | 1.3001 | 74.68 | -0.2371 | 0.0782 | 0.3153 | 1,009.3659 | 0.159619 | -422.979627 | -422.971924 | -422.97098 | -423.011702 | 30.491 | CC1C2OC3CC3OC12 | CC1C2OC3CC3OC12 | true | CC1C2CC3CC3CC12 | C1C2OC3CC3OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
45,305 | 3.35111 | 1.45332 | 1.23768 | 4.3462 | 72.54 | -0.2526 | 0.0066 | 0.2592 | 1,026.6718 | 0.138617 | -421.892366 | -421.885433 | -421.884489 | -421.924071 | 27.236 | O=C1CC2C=CCC2O1 | O=C1CC2C=CCC2O1 | true | CC1CC2CCCC2C1 | O=C1CC2C=CCC2O1 | 124.139 | 31.744 | 0.878 | 2 | 0 |
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