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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
32,033 | 4.02555 | 1.17965 | 0.91761 | 7.1285 | 72.47 | -0.2446 | -0.0334 | 0.2112 | 1,207.5453 | 0.114992 | -450.204167 | -450.195913 | -450.194968 | -450.238658 | 28.967 | CNC1=NC=NC(=O)N1 | CNc1ncnc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 126.119 | 32.1994 | -0.7934 | 4 | 2 |
59,652 | 2.87124 | 1.14599 | 1.03607 | 1.7878 | 74.95 | -0.2621 | 0.079 | 0.3411 | 1,281.8439 | 0.181579 | -461.375191 | -461.365583 | -461.364639 | -461.410044 | 35.444 | CC(O)C1COC(C)O1 | CC1OCC(C(C)O)O1 | false | CC1CCC(C(C)C)C1 | C1COCO1 | 132.159 | 31.9678 | 0.1286 | 3 | 1 |
115,987 | 2.20495 | 1.5248 | 0.9637 | 3.9292 | 74.35 | -0.2746 | -0.0539 | 0.2206 | 1,193.5078 | 0.123968 | -437.896798 | -437.888254 | -437.887309 | -437.930613 | 30.133 | COC1OCC=C1C#N | COC1OCC=C1C#N | true | CCC1CCCC1CC | C1=CCOC1 | 125.127 | 30.445 | 0.43908 | 3 | 0 |
26,549 | 2.38606 | 1.88504 | 1.05991 | 4.3899 | 72.33 | -0.2196 | -0.029 | 0.1906 | 1,058.9201 | 0.113194 | -453.984751 | -453.976625 | -453.975681 | -454.017488 | 29.937 | CC1=C(O)OC=NC1=N | Cc1c(O)ocnc1=N | false | CC1CCCC(C)C1C | N=c1ccocn1 | 126.115 | 28.7595 | 0.16809 | 4 | 2 |
8,232 | 5.49466 | 1.22739 | 1.09625 | 3.2831 | 57.51 | -0.251 | 0.0474 | 0.2985 | 1,051.4704 | 0.118633 | -436.953113 | -436.945075 | -436.944131 | -436.986731 | 27.858 | NC(=O)OC1COC1 | NC(=O)OC1COC1 | true | CC(C)CC1CCC1 | C1COC1 | 117.104 | 25.2754 | -0.5195 | 3 | 1 |
8,467 | 2.90856 | 2.11818 | 1.57895 | 4.4224 | 65.19 | -0.2648 | 0.0077 | 0.2725 | 864.3477 | 0.128905 | -383.754261 | -383.746387 | -383.745443 | -383.786183 | 29.058 | CC12CC1(C)C(=O)O2 | CC12CC1(C)C(=O)O2 | true | CC1CC2(C)CC12C | O=C1OC2CC12 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
127,988 | 3.83585 | 1.25664 | 0.95577 | 2.2402 | 66.43 | -0.2791 | -0.0993 | 0.1798 | 1,147.4042 | 0.087381 | -489.86653 | -489.858417 | -489.857473 | -489.900672 | 27.786 | CN=C1ON=CC(=O)O1 | CN=c1oncc(=O)o1 | false | CCC1CCCC(C)C1 | N=c1oncc(=O)o1 | 128.087 | 26.526 | -0.8417 | 5 | 0 |
52,795 | 2.86249 | 0.98323 | 0.84384 | 2.7118 | 82.36 | -0.2272 | 0.0335 | 0.2606 | 1,446.0241 | 0.154748 | -422.987058 | -422.97637 | -422.975426 | -423.023796 | 38.554 | CC#CC1(O)CC1(C)O | CC#CC1(O)CC1(C)O | true | CCCC1(C)CC1(C)C | C1CC1 | 126.155 | 33.6406 | -0.1045 | 2 | 2 |
59,034 | 2.70092 | 1.27954 | 1.07774 | 2.8639 | 83.95 | -0.2421 | -0.0236 | 0.2185 | 1,224.4727 | 0.171387 | -403.186493 | -403.177541 | -403.176597 | -403.220022 | 33.831 | CC(C)C1=CCOC1=N | CC(C)C1=CCOC1=N | true | CC(C)C1CCCC1C | N=C1C=CCO1 | 125.171 | 36.5997 | 1.57627 | 2 | 1 |
110,827 | 3.23811 | 1.06945 | 0.96701 | 1.8226 | 78.54 | -0.2457 | 0.0715 | 0.3171 | 1,296.5412 | 0.181129 | -424.185736 | -424.176294 | -424.17535 | -424.219621 | 36.468 | CC1(O)CC2C(CO)C12 | CC1(O)CC2C(CO)C21 | false | CCC1C2CC(C)(C)C12 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
78,349 | 2.24607 | 1.60124 | 1.39855 | 1.7075 | 81.96 | -0.2373 | 0.0803 | 0.3176 | 1,076.5346 | 0.182038 | -387.041332 | -387.032547 | -387.031603 | -387.074134 | 34.731 | CC1C2C(O)C2C11CC1 | CC1C2C(O)C2C12CC2 | false | CC1C2C(C)C3(CC3)C12 | C1C2CC3(CC3)C12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
14,355 | 4.30893 | 2.26333 | 1.97196 | 1.209 | 73.62 | -0.2064 | 0.0101 | 0.2165 | 743.0687 | 0.144384 | -326.632765 | -326.627038 | -326.626094 | -326.662065 | 24.795 | C1C2CC11C=CCN21 | C1=CC23CC(C2)N3C1 | false | C1CC2C3CC2(C1)C3 | C1=CC23CC(C2)N3C1 | 107.156 | 31.599 | 0.773 | 1 | 0 |
114,614 | 2.35561 | 1.17739 | 0.98049 | 2.5882 | 81.76 | -0.2268 | 0.0723 | 0.2991 | 1,337.3972 | 0.193747 | -404.300892 | -404.291225 | -404.290281 | -404.335705 | 36.023 | CCC12CN1CC2CO | CCC12CN1CC2CO | true | CCC1CC2CC12CC | C1CN2CC12 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
112,385 | 2.84294 | 1.33871 | 1.03111 | 2.6994 | 67.42 | -0.2707 | -0.0199 | 0.2507 | 1,150.4056 | 0.123858 | -475.064521 | -475.056158 | -475.055213 | -475.09822 | 30.065 | COC1CC(=O)OC1=N | COC1CC(=O)OC1=N | true | CCC1CC(C)CC1C | N=C1CCC(=O)O1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
120,969 | 3.4758 | 0.982 | 0.94999 | 1.1968 | 78.41 | -0.2467 | 0.0935 | 0.3403 | 1,358.5109 | 0.183049 | -424.211479 | -424.202719 | -424.201775 | -424.245337 | 32.78 | COCC1CC2OC2C1 | COCC1CC2OC2C1 | true | CCCC1CC2CC2C1 | C1CC2OC2C1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
85,279 | 2.43455 | 1.56355 | 1.15515 | 4.2426 | 78.6 | -0.2459 | -0.0055 | 0.2404 | 1,132.4051 | 0.170501 | -403.171391 | -403.162645 | -403.161701 | -403.204583 | 33.675 | CC1CC(=O)N2CC12C | CC1CC(=O)N2CC12C | true | CC1CC(C)C2(C)CC12 | O=C1CCC2CN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
92,134 | 2.77221 | 1.7417 | 1.55585 | 1.3947 | 80.64 | -0.2294 | 0.0823 | 0.3117 | 983.2815 | 0.185967 | -387.107145 | -387.099924 | -387.09898 | -387.138513 | 30.215 | CC1OC2CC3C(C2)C13 | CC1OC2CC3C(C2)C13 | true | CC1CC2CC3C(C2)C13 | C1OC2CC3C1C3C2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
59,838 | 3.46768 | 0.64312 | 0.55956 | 0.5949 | 92.95 | -0.2467 | 0.0406 | 0.2874 | 2,005.6189 | 0.178828 | -349.903116 | -349.891993 | -349.891049 | -349.941732 | 39.469 | CC(C)CC#CCC#C | C#CCC#CCC(C)C | false | CCCCCCC(C)C | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
2,378 | 4.39168 | 2.35613 | 1.76133 | 3.2097 | 58.11 | -0.2434 | 0.0445 | 0.2879 | 733.8474 | 0.125231 | -341.851538 | -341.844167 | -341.843223 | -341.882845 | 26.881 | CC1CN1C(N)=O | CC1CN1C(N)=O | true | CC(C)C1CC1C | C1CN1 | 100.121 | 25.7514 | -0.2308 | 1 | 1 |
131,107 | 3.29314 | 1.2094 | 1.02253 | 2.1331 | 61.03 | -0.2957 | -0.0808 | 0.2149 | 1,109.3192 | 0.075179 | -468.69491 | -468.686926 | -468.685982 | -468.728573 | 28.02 | OC(C#C)C1=NON=N1 | C#CC(O)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 125.087 | 25.8858 | -0.8688 | 5 | 1 |
35,383 | 3.98789 | 1.29739 | 1.17512 | 4.1967 | 79.75 | -0.304 | 0.0385 | 0.3425 | 1,073.3495 | 0.150908 | -364.795882 | -364.789066 | -364.788122 | -364.82725 | 27.487 | N#CC1CC2C3CC2C13 | N#CC1CC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1CC2C3CC2C13 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
71,548 | 2.61775 | 1.47811 | 1.39544 | 3.5942 | 77.97 | -0.2364 | -0.0319 | 0.2046 | 1,034.9485 | 0.146821 | -401.866491 | -401.85849 | -401.857546 | -401.898987 | 30.681 | CC12CC3C1NC23C=O | CC12CC3C1NC32C=O | false | CCC12CC3C1CC32C | C1C2C3NC2C13 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
29,116 | 3.08803 | 1.5154 | 1.01866 | 3.6805 | 65.58 | -0.2207 | -0.0503 | 0.1704 | 1,061.447 | 0.088534 | -489.882473 | -489.874612 | -489.873667 | -489.915653 | 28.652 | OC1=COC(=N)C(=N)O1 | N=c1occ(O)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1occoc1=N | 128.087 | 24.3482 | -0.46286 | 5 | 3 |
109,268 | 2.8677 | 1.22057 | 1.00802 | 0.2408 | 94.23 | -0.2123 | -0.0268 | 0.1855 | 1,285.2343 | 0.18394 | -349.98286 | -349.97421 | -349.973266 | -350.016139 | 33.616 | CCC1=CCC=CC=C1 | CCC1=CCC=CC=C1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 120.195 | 41.271 | 2.8389 | 0 | 0 |
63,598 | 4.97728 | 0.69377 | 0.65722 | 5.0761 | 86.55 | -0.2786 | -0.0559 | 0.2228 | 1,671.6137 | 0.121536 | -400.725495 | -400.71606 | -400.715116 | -400.760169 | 33.472 | CC1(C)OC1C#CC#N | CC1(C)OC1C#CC#N | true | CCCCC1CC1(C)C | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
35,179 | 3.8252 | 1.22603 | 1.10655 | 4.155 | 74.4 | -0.2873 | -0.0051 | 0.2822 | 1,103.5052 | 0.12487 | -400.680259 | -400.673047 | -400.672103 | -400.712129 | 27.937 | N#CC1OC11C2CC1C2 | N#CC1OC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CO1 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
129,148 | 3.06543 | 1.50748 | 1.01053 | 1.2719 | 77.48 | -0.2385 | -0.0947 | 0.1438 | 1,059.3938 | 0.074955 | -431.582378 | -431.574434 | -431.57349 | -431.615231 | 28.818 | N=C1N=NOC=C1C#C | C#Cc1connc1=N | false | CCC1CCCCC1C | N=c1cconn1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
56,278 | 4.78789 | 0.71486 | 0.65125 | 6.2763 | 76.91 | -0.2477 | 0.0292 | 0.2769 | 1,703.8984 | 0.17128 | -440.300846 | -440.291667 | -440.290722 | -440.335942 | 33.658 | [O-]C(=O)CC[NH2+]C1CC1 | O=C([O-])CC[NH2+]C1CC1 | false | CC(C)CCCC1CC1 | C1CC1 | 129.159 | 29.4384 | -2.1478 | 2 | 1 |
9,240 | 6.3772 | 0.78146 | 0.71765 | 1.2872 | 83.57 | -0.2476 | -0.0236 | 0.224 | 1,538.298 | 0.12727 | -346.550217 | -346.540825 | -346.539881 | -346.584462 | 33.368 | CCC(O)C#CC#C | C#CC#CC(O)CC | false | CCCCC(C)CC | 108.14 | 32.9068 | 0.3939 | 1 | 1 | |
21,279 | 6.98535 | 1.35918 | 1.15435 | 2.6809 | 64.36 | -0.2246 | 0.0135 | 0.2381 | 1,017.8932 | 0.120156 | -395.999866 | -395.992138 | -395.991193 | -396.032311 | 26.641 | COC1=NN(C)C=N1 | COc1ncn(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 113.12 | 27.555 | -0.1763 | 4 | 0 |
97,122 | 3.04492 | 1.05878 | 0.82775 | 2.0262 | 82.74 | -0.2454 | 0.0317 | 0.2771 | 1,429.12 | 0.170614 | -403.128507 | -403.119224 | -403.11828 | -403.163644 | 33.222 | CN=C1OCC1C1CC1 | CN=C1OCC1C1CC1 | true | CCC1CCC1C1CC1 | N=C1OCC1C1CC1 | 125.171 | 35.525 | 1.0711 | 2 | 0 |
98,646 | 4.65384 | 0.89755 | 0.83874 | 4.4515 | 66.65 | -0.2559 | -0.0047 | 0.2512 | 1,364.6319 | 0.12313 | -475.072597 | -475.063524 | -475.062579 | -475.108031 | 31.208 | COC(=O)C1CC(=O)N1 | COC(=O)C1CC(=O)N1 | true | CCC(C)C1CC(C)C1 | O=C1CCN1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
103,561 | 2.21552 | 1.19687 | 1.10265 | 2.8987 | 85.85 | -0.234 | -0.0121 | 0.2219 | 1,306.4016 | 0.202974 | -388.314672 | -388.304269 | -388.303324 | -388.349714 | 38.925 | CCC1(C)CC(=O)C1C | CCC1(C)CC(=O)C1C | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
18,250 | 4.28034 | 1.59103 | 1.31827 | 1.7293 | 71.96 | -0.244 | 0.0002 | 0.2442 | 972.8516 | 0.154359 | -347.79329 | -347.785902 | -347.784958 | -347.825032 | 28.299 | CCC1C=CC2OC12 | CCC1C=CC2OC12 | true | CCC1CCC2CC12 | C1=CC2OC2C1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
52,332 | 3.98149 | 0.88605 | 0.76206 | 5.4237 | 72.88 | -0.2649 | 0.0161 | 0.2809 | 1,476.0508 | 0.159607 | -460.190797 | -460.18184 | -460.180896 | -460.226234 | 31.395 | O=COCC1CCCO1 | O=COCC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
86,377 | 2.55068 | 1.45796 | 1.11423 | 2.3051 | 73.66 | -0.2422 | 0.0659 | 0.3081 | 1,144.4509 | 0.171679 | -440.274019 | -440.265217 | -440.264272 | -440.307178 | 34.418 | CC12NC1C(O)CC2O | CC12NC1C(O)CC2O | true | CC1CC(C)C2(C)CC12 | C1CC2NC2C1 | 129.159 | 31.9593 | -1.1576 | 3 | 3 |
39,614 | 2.5539 | 1.62216 | 1.0951 | 0.9402 | 90.02 | -0.2194 | -0.0155 | 0.2039 | 1,124.5684 | 0.161246 | -348.73156 | -348.72358 | -348.722635 | -348.763571 | 31.715 | C1CC#CC=CCC=C1 | C1#CCCC=CCC=C1 | false | C1CCCCCCCC1 | C1#CCCC=CCC=C1 | 118.179 | 39.907 | 2.2861 | 0 | 0 |
108,742 | 3.69678 | 1.22934 | 0.93019 | 4.0893 | 77.94 | -0.2267 | -0.0677 | 0.159 | 1,197.6586 | 0.113377 | -454.003722 | -453.995409 | -453.994465 | -454.03729 | 29.884 | CNC1=CC(=N)OC1=O | CNC1=CC(=N)OC1=O | true | CCC1CC(C)CC1C | N=C1C=CC(=O)O1 | 126.115 | 30.9614 | -0.37623 | 4 | 2 |
11,277 | 5.40736 | 1.27956 | 1.10122 | 1.1536 | 77.51 | -0.2307 | -0.0255 | 0.2051 | 1,072.2614 | 0.129203 | -346.582582 | -346.574628 | -346.573684 | -346.615016 | 29.287 | CC1OCC(=C1)C#C | C#CC1=CC(C)OC1 | false | CCC1CCC(C)C1 | C1=CCOC1 | 108.14 | 32.33 | 0.9647 | 1 | 0 |
82,905 | 3.06909 | 1.85322 | 1.5953 | 0.553 | 72.69 | -0.2355 | 0.0694 | 0.3049 | 900.0385 | 0.163763 | -423.013237 | -423.006921 | -423.005977 | -423.043506 | 27.61 | OC1C2CC3CC2OC13 | OC1C2CC3CC2OC31 | false | CC1C2CC3CC2CC31 | C1C2CC3OC2CC13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
78,152 | 2.27023 | 1.78394 | 1.07656 | 2.9892 | 68.52 | -0.2844 | -0.0261 | 0.2584 | 1,082.2623 | 0.113087 | -453.977134 | -453.969592 | -453.968648 | -454.009283 | 28.262 | CC1C2N1C(=O)OC2=N | CC1C2C(=N)OC(=O)N12 | false | CC1CC(C)C2C(C)C12 | N=C1OC(=O)N2CC12 | 126.115 | 29.2967 | 0.18657 | 3 | 1 |
84,501 | 2.58182 | 1.59662 | 1.20031 | 2.3511 | 77.62 | -0.2406 | -0.0008 | 0.2398 | 1,074.7401 | 0.159965 | -423.019291 | -423.011112 | -423.010168 | -423.051798 | 32.702 | OC1C=CC2(CC2)C1O | OC1C=CC2(CC2)C1O | true | CC1CCC2(CC2)C1C | C1=CC2(CC1)CC2 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
90,000 | 3.86676 | 1.15049 | 1.062 | 2.6513 | 77.82 | -0.2379 | 0.006 | 0.2438 | 1,199.3509 | 0.158794 | -423.011973 | -423.00368 | -423.002736 | -423.045278 | 31.343 | CC1OC2(COC2)C=C1 | CC1C=CC2(COC2)O1 | false | CC1CCC2(CCC2)C1 | C1=CC2(COC2)OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
13,700 | 4.97296 | 0.85306 | 0.77595 | 0.1559 | 86.38 | -0.2241 | 0.0539 | 0.2781 | 1,548.1709 | 0.175821 | -311.842462 | -311.832947 | -311.832002 | -311.877843 | 33.913 | CCC#CC1CC1C | CCC#CC1CC1C | true | CCCCC1CC1C | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
51,254 | 4.26885 | 1.09553 | 1.00534 | 3.6142 | 80.78 | -0.2012 | -0.0054 | 0.1958 | 1,210.4647 | 0.149767 | -401.943768 | -401.936323 | -401.935379 | -401.976008 | 29.316 | O=CNC1=CC2CC1C2 | O=CNC1=CC2CC1C2 | true | CCCC1CC2CC1C2 | C1=CC2CC1C2 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
102,688 | 2.66495 | 0.93422 | 0.83271 | 4.0828 | 69.3 | -0.2724 | 0.0051 | 0.2775 | 1,418.7827 | 0.146529 | -476.207288 | -476.197589 | -476.196645 | -476.242586 | 34.342 | OCC(CO)OCC#N | N#CCOC(CO)CO | false | CCCCC(CC)CC | 131.131 | 29.5246 | -1.12022 | 4 | 2 | |
127,925 | 4.76011 | 0.91248 | 0.79337 | 1.7558 | 74.4 | -0.1931 | 0.0101 | 0.2032 | 1,426.5863 | 0.136347 | -451.326832 | -451.317501 | -451.316557 | -451.361416 | 33.006 | CN=C1NN=C(CO)N1 | CN=c1[nH]nc(CO)[nH]1 | false | CCC1CCC(CC)C1 | N=c1[nH]cn[nH]1 | 128.135 | 30.3482 | -1.2394 | 3 | 3 |
90,413 | 2.43613 | 1.50387 | 1.16357 | 3.1342 | 80.54 | -0.2114 | -0.0157 | 0.1958 | 1,150.4072 | 0.170003 | -403.123184 | -403.114251 | -403.113307 | -403.156891 | 33.275 | CC1C2CN(C)C2C1=O | CC1C(=O)C2C1CN2C | false | CC1CC2C(C)C(C)C12 | O=C1CC2CNC12 | 125.171 | 34.079 | 0.1354 | 2 | 0 |
103,517 | 2.85202 | 1.3871 | 1.3299 | 2.7722 | 75.94 | -0.2492 | -0.008 | 0.2412 | 1,079.5778 | 0.157613 | -422.993497 | -422.984779 | -422.983835 | -423.02702 | 32.976 | COC1(C)C=CC2OC12 | COC1(C)C=CC2OC21 | false | CCC1(C)CCC2CC21 | C1=CC2OC2C1 | 126.155 | 33.215 | 0.7287 | 2 | 0 |
30,103 | 3.77428 | 1.14809 | 1.01953 | 1.6608 | 80.68 | -0.2087 | 0.0161 | 0.2248 | 1,214.046 | 0.148876 | -401.952448 | -401.944402 | -401.943458 | -401.985609 | 30.485 | CC1NC1C1=CC=CO1 | CC1NC1c1ccco1 | false | CC1CC1C1CCCC1 | c1coc(C2CN2)c1 | 123.155 | 34.0467 | 1.3124 | 2 | 1 |
116,589 | 4.40998 | 0.86559 | 0.73387 | 1.5394 | 77.47 | -0.2428 | 0.0047 | 0.2475 | 1,525.852 | 0.148405 | -435.333365 | -435.324188 | -435.323243 | -435.368373 | 32.763 | CCN=C1CNC(=O)N1 | CCN=C1CNC(=O)N1 | true | CCCC1CCC(C)C1 | N=C1CNC(=O)N1 | 127.147 | 34.5104 | -0.2824 | 2 | 2 |
30,725 | 3.05818 | 1.1909 | 0.90571 | 1.2336 | 80.36 | -0.1825 | 0.0398 | 0.2223 | 1,313.6086 | 0.159903 | -419.231818 | -419.222188 | -419.221244 | -419.266461 | 35.504 | CCC1=C(N)C(N)=CO1 | CCc1occ(N)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 126.159 | 36.9108 | 1.0064 | 3 | 2 |
111,800 | 2.89407 | 1.35689 | 1.30384 | 1.4424 | 81.63 | -0.2319 | 0.0248 | 0.2567 | 1,097.9135 | 0.185545 | -387.092022 | -387.084205 | -387.083261 | -387.124228 | 31.71 | OCC1C2CCC1C=C2 | OCC1C2C=CC1CC2 | false | CCC1C2CCC1CC2 | C1=CC2CCC1C2 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
125,790 | 3.30125 | 1.52122 | 1.06207 | 4.5125 | 70.94 | -0.2163 | 0.0135 | 0.2298 | 1,091.6911 | 0.125625 | -437.879367 | -437.871672 | -437.870728 | -437.912515 | 28.01 | CC1=NOC2=C1CCO2 | Cc1noc2c1CCO2 | false | CC1CCC2CCCC12 | c1noc2c1CCO2 | 125.127 | 30.439 | 0.91792 | 3 | 0 |
19,350 | 5.55627 | 1.63104 | 1.49798 | 3.9405 | 62.67 | -0.2441 | -0.0446 | 0.1995 | 834.6494 | 0.105687 | -382.462239 | -382.455662 | -382.454717 | -382.493015 | 25.029 | O=CC12OC1C1CC21 | O=CC12OC1C1CC12 | false | CCC12CC1C1CC12 | C1C2C1C1OC21 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
9,686 | 4.54275 | 1.10612 | 1.01393 | 2.0151 | 71.67 | -0.2557 | 0.0841 | 0.3398 | 1,236.5817 | 0.174704 | -386.129155 | -386.119582 | -386.118638 | -386.163597 | 34.528 | CCC1OC1(C)CO | CCC1OC1(C)CO | true | CCC1CC1(C)CC | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
83,962 | 2.15571 | 1.88968 | 1.73136 | 1.2663 | 81.49 | -0.2302 | 0.0202 | 0.2504 | 973.2081 | 0.185702 | -387.096978 | -387.089506 | -387.088562 | -387.128289 | 31.034 | CC1C2COCC1C=C2 | CC1C2C=CC1COC2 | false | CC1C2CCCC1CC2 | C1=CC2COCC1C2 | 124.183 | 36.103 | 1.4549 | 1 | 0 |
107,265 | 2.82361 | 1.61118 | 1.31581 | 1.4136 | 84.91 | -0.2239 | 0.0949 | 0.3188 | 1,077.4239 | 0.19678 | -367.160806 | -367.153112 | -367.152168 | -367.192792 | 32.046 | CCC12CN1C1CC2C1 | CCC12CN1C1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2CC1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
131,152 | 4.0028 | 1.5106 | 1.2677 | 1.9128 | 71.48 | -0.2352 | -0.007 | 0.2282 | 963.0584 | 0.114562 | -416.748065 | -416.741421 | -416.740477 | -416.778883 | 26.655 | OC12CC1N1N=CC=C21 | OC12CC1n1nccc12 | false | CC12CC1C1CCCC12 | c1cc2n(n1)C1CC21 | 122.127 | 29.7778 | 0.0291 | 3 | 1 |
80,694 | 2.17736 | 1.38803 | 1.22143 | 4.2603 | 76.43 | -0.2286 | -0.0156 | 0.213 | 1,143.9585 | 0.157463 | -423.003518 | -422.994332 | -422.993387 | -423.037709 | 33.998 | CC12C(O)C1CC2C=O | CC12C(C=O)CC1C2O | false | CCC1CC2C(C)C12C | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
113,376 | 1.77805 | 1.31184 | 0.99196 | 0.8222 | 82.48 | -0.2301 | 0.0688 | 0.299 | 1,367.0444 | 0.203157 | -425.396189 | -425.385286 | -425.384342 | -425.432178 | 39.56 | CCC1(CO)CC1OC | CCC1(CO)CC1OC | true | CCC1CC1(CC)CC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
14,088 | 3.79092 | 1.6625 | 1.39818 | 4.7098 | 58.45 | -0.2686 | 0.0066 | 0.2752 | 880.9466 | 0.106683 | -419.676387 | -419.669136 | -419.668191 | -419.70802 | 26.43 | OC1CC11COC1=O | O=C1OCC12CC2O | false | CC1CCC12CC2C | O=C1OCC12CC2 | 114.1 | 24.0158 | -0.7058 | 3 | 1 |
58,258 | 2.58233 | 1.10446 | 0.92105 | 0.9378 | 74.79 | -0.2542 | 0.0607 | 0.3149 | 1,361.151 | 0.179701 | -461.341909 | -461.331493 | -461.330548 | -461.377557 | 38.199 | CC(O)C(O)C1OC1C | CC(O)C(O)C1OC1C | true | CC(C)C(C)C1CC1C | C1CO1 | 132.159 | 32.0226 | -0.4846 | 3 | 2 |
50,240 | 3.71826 | 1.2624 | 1.17412 | 4.4112 | 76.94 | -0.2399 | 0.0267 | 0.2666 | 1,091.1085 | 0.149123 | -401.913321 | -401.905942 | -401.904998 | -401.946007 | 28.628 | O=CN1CC2C3CC3C12 | O=CN1CC2C3CC3C21 | false | CCC1CC2C3CC3C12 | C1NC2C1C1CC12 | 123.155 | 31.645 | 0.0929 | 1 | 0 |
92,679 | 3.30249 | 1.17322 | 0.94596 | 3.5327 | 80.85 | -0.2674 | -0.0467 | 0.2207 | 1,243.5961 | 0.147803 | -401.982148 | -401.973262 | -401.972318 | -402.015758 | 32.932 | CC1CC=C(C#N)C1O | CC1CC=C(C#N)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
12,634 | 3.26684 | 1.73723 | 1.30647 | 0.2157 | 82.93 | -0.2318 | 0.0272 | 0.259 | 1,038.5739 | 0.200665 | -313.090451 | -313.081917 | -313.080972 | -313.122727 | 33.689 | CC1C=CC(C)C1C | CC1C=CC(C)C1C | true | CC1CCC(C)C1C | C1=CCCC1 | 110.2 | 36.632 | 2.4645 | 0 | 0 |
32,715 | 6.9407 | 0.73432 | 0.67184 | 3.3784 | 81.75 | -0.1989 | -0.0158 | 0.1831 | 1,614.5217 | 0.125147 | -434.09659 | -434.087965 | -434.087021 | -434.131338 | 29.854 | COC=NC1=CN=CN1 | COC=Nc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 125.131 | 33.7487 | 0.7159 | 3 | 1 |
40,545 | 3.71117 | 1.17088 | 1.00006 | 1.425 | 85.17 | -0.2211 | 0.0204 | 0.2415 | 1,243.5001 | 0.173 | -365.980961 | -365.973145 | -365.972201 | -366.013787 | 30.94 | C1CC1C1=CCC2NC12 | C1=C(C2CC2)C2NC2C1 | false | C1CC1C1CCC2CC21 | C1=C(C2CC2)C2NC2C1 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
61,489 | 3.37894 | 0.85882 | 0.7114 | 5.4087 | 71.96 | -0.2836 | 0.0016 | 0.2853 | 1,494.2383 | 0.121634 | -437.849451 | -437.839831 | -437.838887 | -437.884342 | 34.691 | OC(CC(O)C#N)C#C | C#CC(O)CC(O)C#N | false | CCC(C)CC(C)CC | 125.127 | 31.0766 | -0.74492 | 3 | 2 | |
128,982 | 4.0592 | 1.73934 | 1.2176 | 5.1366 | 76.59 | -0.2099 | -0.0856 | 0.1242 | 914.9714 | 0.093697 | -411.802584 | -411.79674 | -411.795796 | -411.832681 | 23.465 | N1C=NC2=CN=CC2=N1 | c1nc2cncc-2n[nH]1 | false | C1CCC2CCCC2C1 | c1nc2cncc-2n[nH]1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
34,909 | 2.87948 | 1.59699 | 1.28841 | 2.0267 | 80.04 | -0.2326 | 0.0616 | 0.2942 | 1,021.6059 | 0.149111 | -364.740871 | -364.733462 | -364.732518 | -364.772546 | 30.281 | C#CC1C2CC2C2NC12 | C#CC1C2CC2C2NC12 | true | CCC1C2CC2C2CC12 | C1C2CC2C2NC12 | 119.167 | 34.6317 | 0.2259 | 1 | 1 |
26,903 | 3.1901 | 1.46025 | 1.00476 | 6.8807 | 66.98 | -0.2215 | -0.052 | 0.1696 | 1,069.3618 | 0.088567 | -489.938225 | -489.930119 | -489.929175 | -489.970798 | 29.907 | NC1=C(O)C=NC(=O)O1 | Nc1oc(=O)ncc1O | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
47,583 | 2.34277 | 1.98061 | 1.211 | 2.357 | 76.57 | -0.2193 | 0.0264 | 0.2457 | 1,038.8328 | 0.16227 | -419.196246 | -419.188736 | -419.187792 | -419.228405 | 29.411 | N=C1OCCN2CCC12 | N=C1OCCN2CCC12 | true | CC1CCCC2CCC12 | N=C1OCCN2CCC12 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
51,193 | 3.94005 | 1.25681 | 1.16468 | 3.6384 | 76.46 | -0.241 | 0.027 | 0.268 | 1,089.6782 | 0.14878 | -401.920828 | -401.913238 | -401.912294 | -401.953921 | 29.584 | O=CNC12CC3C(C1)C23 | O=CNC12CC3C(C1)C32 | false | CCCC12CC3C(C1)C32 | C1C2CC3C1C23 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
128,860 | 9.72472 | 0.68429 | 0.6393 | 4.3862 | 85.34 | -0.2749 | -0.0953 | 0.1796 | 1,570.9912 | 0.066859 | -414.385587 | -414.378456 | -414.377512 | -414.418046 | 25.058 | N#CC#CC1=CC=NO1 | N#CC#Cc1ccno1 | false | CCCCC1CCCC1 | c1cnoc1 | 118.095 | 28.994 | 0.54968 | 3 | 0 |
116,253 | 2.12347 | 1.43447 | 1.04406 | 1.6177 | 83.86 | -0.2452 | 0.0507 | 0.2959 | 1,253.0246 | 0.181946 | -387.059395 | -387.049789 | -387.048844 | -387.094256 | 35.361 | COC1CCCC1C#C | C#CC1CCCC1OC | false | CCC1CCCC1CC | C1CCCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
5,821 | 2.74125 | 1.70208 | 1.35324 | 4.9798 | 71.28 | -0.2815 | 0.0338 | 0.3152 | 1,002.4017 | 0.162597 | -365.088522 | -365.078831 | -365.077887 | -365.122357 | 35.64 | CC(C#N)C(C)(C)O | CC(C#N)C(C)(C)O | true | CCC(C)C(C)(C)C | 113.16 | 31.0748 | 0.91698 | 2 | 1 | |
72,358 | 2.3274 | 1.86648 | 1.4178 | 0.145 | 87.04 | -0.2327 | 0.02 | 0.2527 | 1,028.9317 | 0.184592 | -349.984971 | -349.977215 | -349.976271 | -350.016975 | 31.766 | CC12CC=CC1C=CC2 | CC12CC=CC1C=CC2 | true | CC12CCCC1CCC2 | C1=CC2C=CCC2C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
82,256 | 3.03252 | 1.38059 | 1.05651 | 4.649 | 84.27 | -0.2478 | -0.0417 | 0.2062 | 1,141.1982 | 0.149056 | -364.83606 | -364.828079 | -364.827135 | -364.868465 | 30.878 | CC1C2CC2C=C1C#N | CC1C(C#N)=CC2CC21 | false | CCC1CC2CC2C1C | C1=CC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
54,188 | 2.57992 | 1.45637 | 1.23842 | 2.2954 | 78.28 | -0.2309 | -0.0161 | 0.2148 | 1,113.8621 | 0.169096 | -403.121009 | -403.111762 | -403.110818 | -403.155329 | 34.399 | CC(=O)C1(C)CN2CC12 | CC(=O)C1(C)CN2CC21 | false | CC(C)C1(C)CC2CC21 | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
109,901 | 2.62572 | 1.41659 | 1.17961 | 2.1492 | 77.27 | -0.2391 | 0.0587 | 0.2978 | 1,135.1607 | 0.183883 | -424.188863 | -424.180375 | -424.179431 | -424.221823 | 33.54 | OCC1C(O)C2CCC12 | OCC1C(O)C2CCC12 | true | CCC1C(C)C2CCC12 | C1CC2CCC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
31,185 | 2.68829 | 1.25737 | 0.86695 | 5.6458 | 76 | -0.2195 | -0.0264 | 0.1931 | 1,260.1557 | 0.124969 | -437.931565 | -437.923095 | -437.922151 | -437.965246 | 30.588 | OCC1=C(C=O)C=CN1 | O=Cc1cc[nH]c1CO | false | CCC1CCCC1CC | c1cc[nH]c1 | 125.127 | 32.103 | 0.3195 | 2 | 2 |
105,044 | 2.66472 | 1.26618 | 1.10962 | 3.8407 | 77.75 | -0.2407 | 0.0663 | 0.3071 | 1,203.7488 | 0.182622 | -420.349276 | -420.339958 | -420.339014 | -420.383754 | 35.685 | CC1(CN1)C1(CO)CN1 | CC1(C2(CO)CN2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1NC1C1CN1 | 128.175 | 34.2272 | -1.3174 | 3 | 3 |
130,977 | 4.08033 | 0.99674 | 0.8332 | 3.4855 | 64.22 | -0.2347 | -0.0504 | 0.1843 | 1,278.3763 | 0.099797 | -469.970326 | -469.962248 | -469.961304 | -470.00457 | 28.136 | O=CCNC1=CON=N1 | O=CCNc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 127.103 | 28.8517 | -0.3196 | 5 | 1 |
53,228 | 3.81307 | 0.80747 | 0.73422 | 2.1996 | 79.4 | -0.2372 | -0.0303 | 0.2069 | 1,569.7007 | 0.132882 | -421.803361 | -421.79336 | -421.792416 | -421.840293 | 34.147 | CC#CC1CC(O)C1=O | CC#CC1CC(O)C1=O | true | CCCC1CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
122,163 | 3.07503 | 0.71755 | 0.65269 | 1.2962 | 90.23 | -0.2481 | 0.0777 | 0.3258 | 1,884.4545 | 0.226545 | -389.489004 | -389.477782 | -389.476838 | -389.525681 | 41.355 | CCCCC1(O)CC1C | CCCCC1(O)CC1C | true | CCCCC1(C)CC1C | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
28,226 | 4.51527 | 1.20053 | 0.96871 | 1.3715 | 80.81 | -0.1727 | 0.0443 | 0.217 | 1,208.1059 | 0.150501 | -401.985192 | -401.977321 | -401.976376 | -402.017554 | 30.267 | NC1=CC2=C(CCC2)O1 | Nc1cc2c(o1)CCC2 | false | CC1CC2CCCC2C1 | c1cc2c(o1)CCC2 | 123.155 | 35.1454 | 1.3505 | 2 | 1 |
35,462 | 3.31074 | 1.51674 | 1.42071 | 1.7167 | 77.28 | -0.2444 | 0.0049 | 0.2493 | 970.7372 | 0.137139 | -384.647088 | -384.640022 | -384.639078 | -384.678365 | 28.958 | C#CC1OC2CC1C=C2 | C#CC1OC2C=CC1C2 | false | CCC1CC2CCC1C2 | C1=CC2CC1CO2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
78,946 | 3.46405 | 1.54062 | 1.34874 | 0.7985 | 70.14 | -0.2311 | 0.0626 | 0.2936 | 962.9223 | 0.136041 | -421.734505 | -421.727394 | -421.72645 | -421.765551 | 29.41 | OC1C2C3C4C2C1C34O | OC1C2C3C1C1(O)C2C31 | false | CC1C2C3C1C1(C)C2C31 | C1C2C3C1C1C2C31 | 124.139 | 28.4066 | -0.7862 | 2 | 2 |
36,701 | 3.67725 | 1.05293 | 0.92312 | 3.3035 | 75.78 | -0.2675 | 0.0124 | 0.2798 | 1,276.6046 | 0.147733 | -401.916222 | -401.907885 | -401.906941 | -401.950162 | 30.817 | N#CCOC1CC2CC12 | N#CCOC1CC2CC21 | false | CCCCC1CC2CC12 | C1CC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
78,107 | 2.18836 | 1.61263 | 1.13668 | 2.0129 | 78.71 | -0.2356 | 0.0636 | 0.2992 | 1,157.8002 | 0.179935 | -424.193094 | -424.183387 | -424.182442 | -424.226531 | 37.796 | CC1(C)CC2(O)C(O)C12 | CC1(C)CC2(O)C(O)C12 | true | CC1C2C(C)(C)CC12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
97,002 | 4.97862 | 1.10749 | 0.95672 | 3.5268 | 82.97 | -0.2196 | -0.0286 | 0.191 | 1,226.4135 | 0.136308 | -417.968741 | -417.960622 | -417.959677 | -418.002328 | 29.86 | CN=C1OC2CNC2=C1 | CN=C1C=C2NCC2O1 | false | CCC1CC2CCC2C1 | N=C1C=C2NCC2O1 | 124.143 | 34.3177 | -0.0994 | 3 | 1 |
32,363 | 4.70408 | 0.99566 | 0.82597 | 5.2003 | 76.55 | -0.2082 | -0.0331 | 0.175 | 1,315.3717 | 0.126029 | -437.95023 | -437.942122 | -437.941178 | -437.983604 | 29.935 | OCC1=CNC(=O)C=C1 | O=c1ccc(CO)c[nH]1 | false | CCC1CCC(C)CC1 | O=c1cccc[nH]1 | 125.127 | 32.9855 | -0.1328 | 2 | 2 |
29,678 | 2.4618 | 2.02618 | 1.11919 | 3.11 | 66.02 | -0.2667 | -0.0574 | 0.2093 | 996.6315 | 0.1024 | -470.065871 | -470.058209 | -470.057265 | -470.098558 | 27.592 | CN1C(=N)OC=NC1=O | Cn1c(=O)ncoc1=N | false | CC1CCCC(C)C1C | N=c1[nH]c(=O)nco1 | 127.103 | 27.5987 | -1.14723 | 5 | 1 |
100,608 | 3.76697 | 0.85408 | 0.77045 | 3.7174 | 67.66 | -0.2526 | -0.0243 | 0.2284 | 1,454.0497 | 0.135757 | -492.305561 | -492.29617 | -492.295226 | -492.340581 | 33.542 | OCC(O)C(=N)NC=O | N=C(NC=O)C(O)CO | false | CCCC(C)C(C)CC | 132.119 | 30.019 | -1.93713 | 4 | 4 | |
61,882 | 5.32341 | 0.64224 | 0.60226 | 3.5829 | 80.29 | -0.2494 | -0.0217 | 0.2276 | 1,818.793 | 0.179462 | -424.216152 | -424.205899 | -424.204955 | -424.252792 | 35.962 | CC(CC=O)CC1CO1 | CC(CC=O)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
54,590 | 2.71932 | 1.5401 | 1.15987 | 2.8772 | 72.02 | -0.2294 | -0.0262 | 0.2032 | 1,084.0363 | 0.146807 | -439.052331 | -439.043806 | -439.042862 | -439.086204 | 31.347 | CC(=O)C12COC1CN2 | CC(=O)C12COC1CN2 | true | CC(C)C12CCC1CC2 | C1OC2CNC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
88,316 | 3.81349 | 0.89428 | 0.84269 | 5.5735 | 76.6 | -0.2475 | -0.0301 | 0.2174 | 1,419.4601 | 0.146593 | -439.128343 | -439.119026 | -439.118081 | -439.163313 | 33.254 | CC1CC1C(=O)NC=O | CC1CC1C(=O)NC=O | true | CCCC(C)C1CC1C | C1CC1 | 127.143 | 31.4777 | -0.085 | 2 | 1 |
45,580 | 2.83227 | 1.56764 | 1.2402 | 2.9956 | 72.39 | -0.2526 | 0.0277 | 0.2802 | 1,040.463 | 0.150492 | -439.088186 | -439.080805 | -439.079861 | -439.120656 | 28.487 | N=C1OC2COCCC12 | N=C1OC2COCCC12 | true | CC1CC2CCCCC12 | N=C1OC2COCCC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
23,223 | 3.70415 | 1.34164 | 1.14871 | 1.8314 | 75.17 | -0.2329 | -0.043 | 0.1899 | 1,057.9217 | 0.125854 | -437.825422 | -437.818402 | -437.817458 | -437.856719 | 28.2 | ON=C1C=CC2CC1O2 | ON=C1C=CC2CC1O2 | true | CCC1CCC2CC1C2 | N=C1C=CC2CC1O2 | 125.127 | 31.6395 | 0.5439 | 3 | 1 |
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