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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,859 | 5.67943 | 0.69951 | 0.666 | 1.8908 | 68.93 | -0.2769 | -0.027 | 0.2499 | 1,647.8834 | 0.122142 | -475.026856 | -475.017729 | -475.016784 | -475.062738 | 30.987 | N=COC(=O)CC1CO1 | N=COC(=O)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
3,493 | 4.13968 | 3.94818 | 3.8817 | 1.7735 | 50.63 | -0.2414 | 0.0927 | 0.3341 | 483.0398 | 0.104828 | -344.437158 | -344.432761 | -344.431817 | -344.465055 | 18.385 | C1C2C3OC1OC23 | C1C2OC3C1C3O2 | false | C1C2CC3C1C3C2 | C1C2OC3C1C3O2 | 98.101 | 21.641 | 0.13 | 2 | 0 |
129,603 | 2.60102 | 1.65187 | 1.01064 | 6.1377 | 64.82 | -0.2408 | -0.0523 | 0.1885 | 1,061.7381 | 0.08941 | -489.901948 | -489.894264 | -489.89332 | -489.933978 | 28.654 | NC1=C(C=O)C(O)=NO1 | Nc1onc(O)c1C=O | false | CCC1C(C)CCC1C | c1cnoc1 | 128.087 | 27.9677 | -0.2251 | 5 | 2 |
37,893 | 3.22937 | 2.14064 | 1.73135 | 2.5007 | 70.21 | -0.2408 | 0.0885 | 0.3293 | 819.2316 | 0.139533 | -421.764882 | -421.759208 | -421.758264 | -421.794586 | 24.733 | C1C2C3OC4OCC13C24 | C1OC2OC3C4CC13C24 | false | C1CC23CC4C2CC1C43 | C1OC2OC3C4CC13C24 | 124.139 | 28.643 | 0.3776 | 2 | 0 |
55,822 | 3.5597 | 1.1453 | 1.0825 | 2.5445 | 68.47 | -0.2411 | 0.0148 | 0.2559 | 1,176.5571 | 0.134272 | -458.944021 | -458.935461 | -458.934517 | -458.978712 | 30.447 | CC(=O)OC1C2COC12 | CC(=O)OC1C2COC21 | false | CC(C)CC1C2CCC21 | C1OC2CC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
102,058 | 2.19115 | 1.21477 | 0.82392 | 3.0087 | 77.88 | -0.2489 | -0.0226 | 0.2263 | 1,378.8512 | 0.154734 | -422.992605 | -422.98176 | -422.980816 | -423.02942 | 37.828 | CC(C#C)C(CO)C=O | C#CC(C)C(C=O)CO | false | CCC(C)C(CC)CC | 126.155 | 34.6368 | 0.0631 | 2 | 1 | |
87,315 | 1.96509 | 1.42266 | 0.9802 | 6.0844 | 70.35 | -0.301 | 0.0059 | 0.3069 | 1,192.8039 | 0.111388 | -416.813209 | -416.804228 | -416.803284 | -416.847576 | 31.906 | OC1CC1(CC#N)C#N | N#CCC1(C#N)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 122.127 | 28.8998 | 0.17466 | 3 | 1 |
66,699 | 2.99729 | 1.83231 | 1.48455 | 4.3807 | 71.2 | -0.2351 | -0.0126 | 0.2225 | 913.0203 | 0.124813 | -400.715723 | -400.708914 | -400.70797 | -400.746733 | 27.437 | CC12C3C4C3C(=O)N1C24 | CC12C3C4C(=O)N1C2C43 | false | CC1C2C3C2C2(C)C1C32 | O=C1C2C3C2C2C3N12 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
62,842 | 2.64958 | 1.81854 | 1.48848 | 0.7932 | 77.62 | -0.2085 | 0.0525 | 0.261 | 965.6764 | 0.158348 | -419.027556 | -419.019445 | -419.0185 | -419.059407 | 32.885 | CC1(O)C2NC11CNC21 | CC1(O)C2NC13CNC23 | false | CC1(C)C2CC13CCC23 | C1NC2C3CC12N3 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
115,963 | 3.12069 | 1.20375 | 0.99813 | 2.0382 | 77.44 | -0.2422 | 0.0736 | 0.3158 | 1,234.8919 | 0.184205 | -424.216846 | -424.208401 | -424.207457 | -424.25008 | 32.355 | OCC1CCC2OCC12 | OCC1CCC2OCC12 | true | CCC1CCC2CCC12 | C1CC2COC2C1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
98,117 | 5.09365 | 0.77724 | 0.6799 | 1.4541 | 69.12 | -0.2465 | -0.091 | 0.1555 | 1,555.7095 | 0.107197 | -457.739353 | -457.72924 | -457.728296 | -457.775877 | 34.323 | OCC(=O)C(=O)CC#C | C#CCC(=O)C(=O)CO | false | CCCC(C)C(C)CC | 126.111 | 30.5498 | -0.8598 | 3 | 1 | |
33,020 | 4.71569 | 0.95347 | 0.85009 | 1.4461 | 77.88 | -0.2477 | -0.0388 | 0.2089 | 1,374.1674 | 0.13734 | -418.044038 | -418.035761 | -418.034816 | -418.078806 | 29.122 | COCC1=NC=CC=N1 | COCc1ncccn1 | false | CCCC1CCCCC1 | c1cncnc1 | 124.143 | 32.745 | 0.623 | 3 | 0 |
51,517 | 4.77459 | 0.86711 | 0.79625 | 3.1885 | 74.69 | -0.2467 | -0.0585 | 0.1882 | 1,383.6025 | 0.124817 | -437.944098 | -437.935865 | -437.934921 | -437.978407 | 29.615 | O=CNC1CC(=O)C=C1 | O=CNC1C=CC(=O)C1 | false | CCCC1CCC(C)C1 | O=C1C=CCC1 | 125.127 | 31.7517 | -0.37 | 2 | 1 |
107,274 | 3.23159 | 1.38931 | 1.25965 | 2.764 | 78.53 | -0.2237 | 0.0658 | 0.2894 | 1,076.9046 | 0.17328 | -403.087183 | -403.079592 | -403.078647 | -403.119225 | 30.84 | OCC12NC1C1CC2C1 | OCC12NC1C1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2CC1C1NC21 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
2,427 | 4.41641 | 3.49143 | 2.5153 | 2.8067 | 53.18 | -0.2301 | 0.07 | 0.3 | 557.7994 | 0.101368 | -344.350927 | -344.345433 | -344.344489 | -344.379834 | 21.765 | OC12CC3C1OC23 | OC12CC3C1OC32 | false | CC12CC3C1CC32 | C1C2C3OC2C13 | 98.101 | 21.7178 | -0.4816 | 2 | 1 |
31,309 | 2.52698 | 1.50377 | 0.9484 | 0.8872 | 77.08 | -0.2098 | -0.0252 | 0.1846 | 1,167.6234 | 0.100033 | -436.674827 | -436.666563 | -436.665619 | -436.708162 | 29.495 | COC1=C(OC=N1)C#C | C#Cc1ocnc1OC | false | CCC1CCCC1CC | c1cocn1 | 123.111 | 30.99 | 0.6645 | 3 | 0 |
8,848 | 4.74554 | 1.26568 | 1.01204 | 4.9934 | 64.71 | -0.2551 | -0.0033 | 0.2518 | 1,120.3071 | 0.129712 | -417.121678 | -417.112508 | -417.111564 | -417.156343 | 30.886 | CNC(=O)N(C)C=O | CNC(=O)N(C)C=O | true | CCC(C)C(C)CC | 116.12 | 28.2827 | -0.586 | 2 | 1 | |
72,536 | 2.40044 | 1.54188 | 1.54169 | 0.1092 | 90.29 | -0.2749 | 0.0668 | 0.3417 | 1,097.7463 | 0.233271 | -352.399813 | -352.391446 | -352.390502 | -352.432686 | 34.444 | CC12CCC(CC1)CC2 | CC12CCC(CC1)CC2 | true | CC12CCC(CC1)CC2 | C1CC2CCC1CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
71,781 | 2.97647 | 1.90546 | 1.71932 | 1.7601 | 80.44 | -0.2092 | 0.0716 | 0.2808 | 909.7766 | 0.173721 | -365.938919 | -365.932288 | -365.931344 | -365.969354 | 28.603 | CC12CC3C4CC1N4C23 | CC12CC3C4CC1N4C32 | false | CC12CC3C4CC1C4C32 | C1C2C3CC4C1C2N34 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
46,379 | 3.48116 | 0.91861 | 0.80372 | 2.5014 | 83.66 | -0.2367 | -0.0171 | 0.2195 | 1,493.8036 | 0.181927 | -387.089213 | -387.080129 | -387.079184 | -387.124054 | 33.824 | O=C1CCC1CC1CC1 | O=C1CCC1CC1CC1 | true | CC1CCC1CC1CC1 | O=C1CCC1CC1CC1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
39,000 | 3.30197 | 1.79497 | 1.30462 | 1.8696 | 82.01 | -0.2144 | -0.0229 | 0.1915 | 963.4027 | 0.137999 | -384.691716 | -384.685145 | -384.684201 | -384.722328 | 27.315 | C1C=C2C=CCC22OC12 | C1=CC2=CCC3OC23C1 | false | C1CC2CCC3CC23C1 | C1=CC2=CCC3OC23C1 | 120.151 | 34.061 | 1.414 | 1 | 0 |
19,397 | 3.01567 | 2.13345 | 1.60504 | 1.5898 | 75.51 | -0.2229 | 0.0837 | 0.3066 | 884.1697 | 0.16602 | -327.865274 | -327.857824 | -327.85688 | -327.896521 | 29.631 | CC1C2NC2C11CC1 | CC1C2NC2C12CC2 | false | CC1C2CC2C12CC2 | C1CC12CC1NC12 | 109.172 | 31.5427 | 0.7567 | 1 | 1 |
90,286 | 4.40624 | 1.13061 | 0.9411 | 3.9929 | 81.76 | -0.2319 | -0.0441 | 0.1878 | 1,232.4585 | 0.147915 | -401.937172 | -401.929319 | -401.928375 | -401.969509 | 30.293 | CN1CC2=CC(=O)CC12 | CN1CC2=CC(=O)CC21 | false | CC1CC2CC(C)C2C1 | O=C1C=C2CNC2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
109,472 | 2.0402 | 1.81303 | 1.0379 | 3.9489 | 74.47 | -0.2261 | 0.0073 | 0.2335 | 1,153.8165 | 0.148882 | -435.331653 | -435.322779 | -435.321835 | -435.365462 | 32.764 | CCN1C(=O)CN=C1N | CCN1C(=O)CN=C1N | true | CCC1C(C)CCC1C | O=C1CN=CN1 | 127.147 | 33.8764 | -0.8368 | 3 | 1 |
2,797 | 4.34225 | 1.96867 | 1.51587 | 2.1842 | 60.17 | -0.2405 | 0.0702 | 0.3107 | 831.6037 | 0.147662 | -346.829154 | -346.821326 | -346.820382 | -346.861419 | 27.722 | CC1OCC1CO | CC1OCC1CO | true | CCC1CCC1C | C1COC1 | 102.133 | 25.9898 | 0.0136 | 2 | 1 |
70,667 | 2.49278 | 1.48978 | 1.0968 | 3.042 | 75.49 | -0.2454 | -0.0233 | 0.2221 | 1,139.753 | 0.158406 | -423.041422 | -423.032788 | -423.031844 | -423.075101 | 32.219 | CC12OC1CCC2C=O | CC12OC1CCC2C=O | true | CCC1CCC2CC12C | C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
78,816 | 2.67533 | 1.70461 | 1.26932 | 2.42 | 74.93 | -0.2672 | 0.0146 | 0.2819 | 1,003.8987 | 0.137581 | -380.825726 | -380.818265 | -380.81732 | -380.857613 | 28.793 | CC1C2C3C(C#N)C1N23 | CC1C2C(C#N)C3C1N23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1N23 | 120.155 | 31.47 | 0.21088 | 2 | 0 |
50,737 | 2.46326 | 1.44075 | 0.97097 | 2.9086 | 69 | -0.2408 | -0.0374 | 0.2034 | 1,172.7946 | 0.135135 | -458.988176 | -458.979818 | -458.978874 | -459.022238 | 30.229 | O=CC1CCOCC1=O | O=CC1CCOCC1=O | true | CCC1CCCCC1C | O=C1CCCOC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
95,046 | 2.16681 | 1.95113 | 1.23402 | 4.1371 | 73.94 | -0.2666 | 0.011 | 0.2776 | 1,050.1232 | 0.161114 | -423.080832 | -423.073063 | -423.072119 | -423.113056 | 30.276 | CC1CCC2OC(=O)C12 | CC1CCC2OC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1OC2CCCC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
84,482 | 2.88485 | 1.4937 | 1.1288 | 3.7632 | 79.78 | -0.2312 | -0.0244 | 0.2067 | 1,111.5597 | 0.1478 | -401.953322 | -401.945051 | -401.944107 | -401.986318 | 31.448 | CC1C=CC2(CN2)C1=O | CC1C=CC2(CN2)C1=O | true | CC1CCC2(CC2)C1C | O=C1CC=CC12CN2 | 123.155 | 34.0447 | 0.1034 | 2 | 1 |
14,684 | 8.44067 | 0.67365 | 0.64086 | 2.9406 | 70.31 | -0.2566 | -0.0386 | 0.218 | 1,702.4255 | 0.138473 | -400.994617 | -400.985098 | -400.984154 | -401.031086 | 31.477 | CCN=COCC=O | CCN=COCC=O | true | CCCCCCCC | 115.132 | 31.049 | 0.2501 | 3 | 0 | |
23,536 | 2.02364 | 1.79787 | 1.06745 | 2.2615 | 75.77 | -0.236 | 0.0001 | 0.2361 | 1,097.3678 | 0.110935 | -416.66844 | -416.660216 | -416.659272 | -416.701314 | 31.125 | ON=C1C2NC2C1C#C | C#CC1C(=NO)C2NC12 | false | CCC1C(CC)C2CC12 | N=C1CC2NC12 | 122.127 | 32.2562 | -0.58 | 3 | 2 |
77,517 | 2.46225 | 1.78885 | 1.31511 | 3.6842 | 68.76 | -0.2378 | 0.0047 | 0.2425 | 981.7777 | 0.133789 | -458.914097 | -458.905588 | -458.904643 | -458.946418 | 33.609 | OC1C2(O)CC1(O)C=C2 | OC1C2(O)C=CC1(O)C2 | false | CC1C2(C)CCC1(C)C2 | C1=CC2CC1C2 | 128.127 | 29.6634 | -1.217 | 3 | 3 |
75,533 | 2.21677 | 1.76549 | 1.04593 | 3.3665 | 71.67 | -0.2491 | 0.0064 | 0.2555 | 1,127.1206 | 0.136685 | -455.198455 | -455.189954 | -455.18901 | -455.232158 | 31.075 | CC1=NCCNC(=O)O1 | CC1=NCCNC(=O)O1 | true | CC1CCCCC(C)C1 | O=C1NCCN=CO1 | 128.131 | 32.4597 | 0.1446 | 3 | 1 |
14,493 | 3.56512 | 2.06563 | 1.54497 | 3.7228 | 69.2 | -0.256 | 0.0198 | 0.2758 | 834.9118 | 0.13168 | -342.725609 | -342.718537 | -342.717592 | -342.756637 | 27.174 | CC1(C#N)C2CC1N2 | CC1(C#N)C2CC1N2 | true | CCC1(C)C2CC1C2 | C1C2CC1N2 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
6,423 | 4.06665 | 1.39993 | 1.26709 | 2.328 | 71.3 | -0.2449 | -0.0252 | 0.2198 | 989.8183 | 0.127444 | -346.582379 | -346.574203 | -346.573259 | -346.614943 | 30.842 | CC1(CC(=O)C1)C#C | C#CC1(C)CC(=O)C1 | false | CCC1(C)CC(C)C1 | O=C1CCC1 | 108.14 | 31.181 | 0.9888 | 1 | 0 |
17,309 | 2.73436 | 2.45478 | 1.70526 | 1.4371 | 68.08 | -0.2187 | 0.0608 | 0.2795 | 826.3966 | 0.141524 | -363.763251 | -363.755846 | -363.754902 | -363.794313 | 29.025 | CC12C(O)C1N1CC21 | CC12C(O)C1N1CC12 | false | CC1C2C3CC3C12C | C1C2C1N1CC21 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
19,829 | 3.51332 | 2.35123 | 1.9532 | 2.759 | 62.49 | -0.2461 | 0.0632 | 0.3093 | 736.1343 | 0.131517 | -383.671733 | -383.665541 | -383.664596 | -383.701732 | 25.429 | OC1CC2C3OC3C12 | OC1CC2C3OC3C12 | true | CC1CC2C3CC3C12 | C1CC2C1C1OC21 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
14,291 | 3.777 | 1.89285 | 1.84274 | 3.9755 | 56.49 | -0.2658 | 0.0121 | 0.278 | 766.283 | 0.107761 | -419.696963 | -419.690317 | -419.689373 | -419.727848 | 25.137 | OC1C2CC(=O)OC12 | O=C1CC2C(O)C2O1 | false | CC1CC2C(C)C2C1 | O=C1CC2CC2O1 | 114.1 | 23.9938 | -0.7074 | 3 | 1 |
44,740 | 3.12131 | 1.7312 | 1.5191 | 3.9752 | 64.07 | -0.267 | -0.02 | 0.247 | 885.2114 | 0.11481 | -457.801889 | -457.795492 | -457.794547 | -457.832771 | 25.631 | O=C1CC2OC(O1)C=C2 | O=C1CC2C=CC(O1)O2 | false | CC1CC2CCC(C1)C2 | O=C1CC2C=CC(O1)O2 | 126.111 | 28.51 | 0.2144 | 3 | 0 |
22,787 | 2.2945 | 1.32108 | 0.907 | 0.8903 | 80.24 | -0.2407 | 0.0013 | 0.242 | 1,329.6883 | 0.168462 | -440.221718 | -440.21173 | -440.210786 | -440.256763 | 36.184 | COC1CC(C)C1=NO | COC1CC(C)C1=NO | true | CCC1CC(C)C1CC | N=C1CCC1 | 129.159 | 33.7995 | 0.8714 | 3 | 1 |
133,308 | 2.34435 | 1.89503 | 1.04889 | 4.7786 | 68.53 | -0.2211 | -0.0607 | 0.1604 | 1,027.2678 | 0.088763 | -494.003747 | -493.996128 | -493.995183 | -494.035837 | 28.732 | NC1=C(F)C(=N)ON=C1 | N=c1oncc(N)c1F | false | CC1CCCC(C)C1C | N=c1cccno1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
119,439 | 4.14518 | 0.87865 | 0.79961 | 4.44 | 76.76 | -0.2714 | 0.0049 | 0.2763 | 1,479.0724 | 0.158187 | -423.036347 | -423.027494 | -423.02655 | -423.070608 | 32.711 | CCCC12CC1C(=O)O2 | CCCC12CC1C(=O)O2 | true | CCCC12CC(C)C1C2 | O=C1OC2CC12 | 126.155 | 31.838 | 1.102 | 2 | 0 |
18,226 | 4.32372 | 1.54626 | 1.29724 | 3.5441 | 68.53 | -0.2331 | -0.0155 | 0.2176 | 947.1662 | 0.143918 | -363.860254 | -363.853187 | -363.852243 | -363.891926 | 26.759 | O=CC1CCC2NC12 | O=CC1CCC2NC12 | true | CCC1CCC2CC12 | C1CC2NC2C1 | 111.144 | 29.4997 | -0.0643 | 2 | 1 |
126,606 | 5.07179 | 0.78121 | 0.72463 | 2.5981 | 83.74 | -0.1895 | 0.0309 | 0.2205 | 1,626.3646 | 0.172305 | -399.349434 | -399.339905 | -399.33896 | -399.384796 | 34.459 | CCCN1C=C(N)C=N1 | CCCn1cc(N)cn1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.175 | 36.9304 | 0.8753 | 3 | 1 |
99,413 | 1.68505 | 1.43957 | 1.27004 | 0.5305 | 85.7 | -0.2646 | 0.0247 | 0.2893 | 1,183.1351 | 0.13054 | -347.439865 | -347.429537 | -347.428593 | -347.474541 | 38.164 | CCC(C#C)(C#C)C#C | C#CC(C#C)(C#C)CC | false | CCC(CC)(CC)CC | 116.163 | 39.223 | 1.2824 | 0 | 0 | |
123,429 | 5.36144 | 0.92088 | 0.81822 | 4.1197 | 70.68 | -0.264 | -0.038 | 0.2261 | 1,342.6392 | 0.124958 | -434.015426 | -434.007662 | -434.006717 | -434.048906 | 28.164 | C(C1CN1)C1=CN=NO1 | c1nnoc1CC1CN1 | false | C1CCC(CC2CC2)C1 | c1nnoc1CC1CN1 | 125.131 | 29.7927 | -0.4161 | 4 | 1 |
38,975 | 3.01929 | 1.73428 | 1.2742 | 1.59 | 74.77 | -0.2322 | 0.096 | 0.3282 | 1,004.5169 | 0.162049 | -422.993527 | -422.986599 | -422.985655 | -423.024646 | 28.592 | C1C2CC3COCOC123 | C1OCC2CC3CC23O1 | false | C1CCC23CC2CC3C1 | C1OCC2CC3CC23O1 | 126.155 | 30.849 | 0.7693 | 2 | 0 |
109,029 | 2.90076 | 1.44735 | 1.04655 | 0.7503 | 76.77 | -0.2198 | -0.0519 | 0.1679 | 1,145.8803 | 0.136941 | -418.029319 | -418.020985 | -418.020041 | -418.062656 | 30.662 | CNC1=NC2CC2C1=O | CNC1=NC2CC2C1=O | true | CCC1CC2CC2C1C | O=C1C=NC2CC12 | 124.143 | 33.3967 | -0.4245 | 3 | 1 |
110,316 | 2.06142 | 1.49191 | 1.03238 | 1.3942 | 86.56 | -0.2259 | 0.0841 | 0.31 | 1,294.176 | 0.204074 | -388.265215 | -388.255307 | -388.254363 | -388.299458 | 37.592 | CCC1C2C(C)OC12C | CCC1C2C(C)OC12C | true | CCC1C2C(C)CC12C | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
13,401 | 5.84004 | 1.03096 | 0.94047 | 1.7098 | 64.72 | -0.2498 | 0.018 | 0.2678 | 1,206.6723 | 0.143231 | -401.005453 | -400.997408 | -400.996464 | -401.038873 | 28.296 | OCCC1COC=N1 | OCCC1COC=N1 | true | CCCC1CCCC1 | C1=NCCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
54,684 | 3.38656 | 1.21696 | 0.92925 | 3.5632 | 75.01 | -0.241 | -0.0497 | 0.1913 | 1,256.623 | 0.147647 | -439.122245 | -439.113516 | -439.112572 | -439.156419 | 31.503 | CC(=O)C1=NCCCO1 | CC(=O)C1=NCCCO1 | true | CC(C)C1CCCCC1 | C1=NCCCO1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
22,111 | 3.08264 | 1.15054 | 1.02527 | 2.6051 | 72.63 | -0.2175 | -0.0093 | 0.2083 | 1,217.1253 | 0.146745 | -472.331082 | -472.321373 | -472.320429 | -472.366012 | 35.155 | NC(=[NH2+])CC(CO)=N[O-] | NC(=[NH2+])CC(CO)=N[O-] | true | CCC(CC)CC(C)C | 131.135 | 33.6246 | -2.5761 | 3 | 3 | |
74,306 | 2.26669 | 1.41661 | 0.95005 | 2.9187 | 76.23 | -0.2448 | -0.0393 | 0.2055 | 1,231.6812 | 0.13366 | -421.873576 | -421.86477 | -421.863826 | -421.907791 | 31.66 | CC1=CC(C=O)C(=O)C1 | CC1=CC(C=O)C(=O)C1 | true | CCC1CC(C)CC1C | O=C1CC=CC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
106,416 | 2.82166 | 1.3141 | 1.14081 | 1.9453 | 86.78 | -0.2263 | 0.0816 | 0.3079 | 1,210.3466 | 0.194217 | -367.122225 | -367.11355 | -367.112606 | -367.155447 | 34.219 | CCC12CN(C1)C21CC1 | CCC12CN(C1)C21CC1 | true | CCC12CC(C1)C21CC1 | C1C2CN1C21CC1 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
21,748 | 3.95944 | 2.07503 | 1.3615 | 2.142 | 58.02 | -0.2446 | -0.0966 | 0.148 | 776.7583 | 0.049352 | -429.532719 | -429.526776 | -429.525832 | -429.563141 | 20.874 | O1C=NC2=C1ON=N2 | c1nc2nnoc2o1 | false | C1CC2CCCC2C1 | c1nc2nnoc2o1 | 111.06 | 21.865 | 0.2108 | 5 | 0 |
130,203 | 3.19877 | 1.25936 | 0.98565 | 4.0158 | 71.38 | -0.2139 | 0.0141 | 0.2281 | 1,148.6395 | 0.11511 | -413.024409 | -413.016222 | -413.015278 | -413.057663 | 30.082 | NC1=NNC=C1CC#N | N#CCc1c[nH]nc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 122.131 | 32.3171 | 0.05798 | 3 | 2 |
37,608 | 2.83235 | 1.45317 | 1.05262 | 1.8869 | 82.52 | -0.2148 | -0.0385 | 0.1763 | 1,122.9538 | 0.123439 | -400.707827 | -400.700027 | -400.699083 | -400.740479 | 29.388 | C1N2C3C4=CCOC13C24 | C1=C2C3N4CC3(OC1)C24 | false | C1CC2C3C4CC3(C1)C24 | C1=C2C3N4CC3(OC1)C24 | 121.139 | 31.048 | -0.2382 | 2 | 0 |
10,735 | 2.48265 | 1.90197 | 1.5447 | 1.7947 | 72.91 | -0.2569 | 0.0529 | 0.3098 | 942.9924 | 0.150583 | -347.750596 | -347.741627 | -347.740682 | -347.783579 | 33.364 | CC(C)(C#C)C1CO1 | C#CC(C)(C)C1CO1 | false | CCC(C)(C)C1CC1 | C1CO1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
126,318 | 5.58467 | 0.85032 | 0.78335 | 4.7599 | 79.86 | -0.2564 | -0.046 | 0.2104 | 1,456.6476 | 0.136592 | -418.049927 | -418.041458 | -418.040513 | -418.083974 | 30.288 | CCC1=CN(C=O)N=C1 | CCc1cnn(C=O)c1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 124.143 | 33.7535 | 0.4838 | 3 | 0 |
70,990 | 3.30722 | 1.63016 | 1.47496 | 0.6112 | 73.47 | -0.2416 | -0.016 | 0.2257 | 946.8728 | 0.133968 | -421.668531 | -421.661194 | -421.660249 | -421.699681 | 30.051 | CC12OC3(COC13)C=C2 | CC12C=CC3(COC13)O2 | false | CC12CCC3(CCC13)C2 | C1=CC23COC2C1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
21,095 | 3.36809 | 2.01212 | 1.29012 | 4.6508 | 71.49 | -0.2329 | 0.0096 | 0.2424 | 952.6668 | 0.141777 | -360.062636 | -360.053924 | -360.05298 | -360.096522 | 29.823 | CN1N=NC(C)=C1C | Cc1nnn(C)c1C | false | CC1CCC(C)C1C | c1c[nH]nn1 | 111.148 | 30.477 | 0.43194 | 3 | 0 |
65,170 | 2.5333 | 1.34557 | 1.21294 | 4.8592 | 72.96 | -0.2546 | 0.0022 | 0.2567 | 1,109.0859 | 0.134997 | -417.965521 | -417.956833 | -417.955889 | -417.999169 | 31.892 | CC1(CN1)C1OC1C#N | CC1(C2OC2C#N)CN1 | false | CCC1CC1C1(C)CC1 | C1NC1C1CO1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
72,139 | 2.50871 | 1.94801 | 1.74241 | 1.5832 | 80.39 | -0.2346 | 0.0851 | 0.3197 | 936.4818 | 0.185828 | -387.102935 | -387.095976 | -387.095032 | -387.133632 | 30.027 | CC12CC3CC1CC2O3 | CC12CC3CC1CC2O3 | true | CC12CC3CC1CC2C3 | C1C2CC3C1CC3O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
31,381 | 3.87004 | 1.11703 | 0.88782 | 8.629 | 74.72 | -0.2224 | -0.0208 | 0.2016 | 1,253.3173 | 0.127542 | -434.120596 | -434.112719 | -434.111775 | -434.153415 | 29.418 | NCC1=CC(=O)N=CN1 | NCc1cc(=O)nc[nH]1 | false | CCC1CCCC(C)C1 | O=c1cc[nH]cn1 | 125.131 | 32.7491 | -0.7714 | 3 | 2 |
42,417 | 4.15865 | 0.82183 | 0.78514 | 3.6406 | 76.21 | -0.2472 | -0.0587 | 0.1886 | 1,481.3927 | 0.133406 | -421.781251 | -421.772017 | -421.771073 | -421.817125 | 32.24 | O=C(CC1CCO1)C#C | C#CC(=O)CC1CCO1 | false | CCC(C)CC1CCC1 | C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
29,127 | 2.99496 | 1.34461 | 0.93869 | 3.8176 | 84.92 | -0.2048 | -0.0284 | 0.1764 | 1,241.7316 | 0.14867 | -402.038918 | -402.030301 | -402.029357 | -402.072054 | 32.286 | CC1=CNC(=O)C(C)=C1 | Cc1c[nH]c(=O)c(C)c1 | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 123.155 | 36.5367 | 0.99174 | 1 | 1 |
98,293 | 2.58281 | 1.02783 | 0.86635 | 3.2281 | 83.85 | -0.2379 | 0.0383 | 0.2762 | 1,465.9723 | 0.192995 | -404.374696 | -404.364064 | -404.363119 | -404.411481 | 37.831 | CNC(=O)C(C)C1CC1 | CNC(=O)C(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
31,166 | 2.19896 | 1.62648 | 0.96222 | 1.5005 | 68.31 | -0.1797 | 0.0346 | 0.2143 | 1,157.8251 | 0.123856 | -475.033073 | -475.023992 | -475.023047 | -475.066827 | 33.362 | NC1=C(CO)C(O)=CO1 | Nc1occ(O)c1CO | false | CCC1C(C)CCC1C | c1ccoc1 | 129.115 | 30.708 | 0.0597 | 4 | 3 |
113,441 | 3.5126 | 0.92112 | 0.83975 | 1.6747 | 79.76 | -0.2532 | 0.0672 | 0.3204 | 1,470.5063 | 0.180418 | -424.199316 | -424.189723 | -424.188779 | -424.23435 | 35.772 | CCC1OC11CC(O)C1 | CCC1OC12CC(O)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CO2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
69,114 | 2.65941 | 1.55308 | 1.18996 | 1.4582 | 76.46 | -0.2508 | -0.0299 | 0.2209 | 1,077.5971 | 0.158907 | -423.037115 | -423.028691 | -423.027747 | -423.069733 | 32.132 | CC12CC1(COC2)C=O | CC12COCC1(C=O)C2 | false | CCC12CCCC1(C)C2 | C1OCC2CC12 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
48,701 | 3.65565 | 1.15108 | 1.01014 | 3.3937 | 79.42 | -0.2477 | -0.0231 | 0.2245 | 1,195.5609 | 0.147528 | -401.903803 | -401.89583 | -401.894886 | -401.936435 | 30.742 | O=CC12CC1C1(CN1)C2 | O=CC12CC1C1(CN1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CN3)C12 | 123.155 | 31.9547 | -0.0627 | 2 | 1 |
12,758 | 3.35724 | 1.81528 | 1.50367 | 3.9035 | 61.9 | -0.2405 | 0.0113 | 0.2518 | 849.4711 | 0.107371 | -378.672878 | -378.665751 | -378.664807 | -378.704158 | 26.901 | OC12CC1NC2C#N | N#CC1NC2CC12O | false | CCC1CC2CC12C | C1NC2CC12 | 110.116 | 25.8915 | -1.01482 | 3 | 2 |
83,995 | 2.56082 | 1.81441 | 1.48814 | 2.7512 | 65.69 | -0.2327 | 0.008 | 0.2407 | 921.421 | 0.125841 | -474.98891 | -474.981615 | -474.980671 | -475.020697 | 28.276 | OC1C2OCOC=NC12 | OC1C2N=COCOC12 | false | CC1C2CCCCCC12 | C1=NC2CC2OCO1 | 129.115 | 29.1118 | -0.8693 | 4 | 1 |
14,692 | 8.54623 | 0.6305 | 0.61304 | 3.9868 | 71.39 | -0.2643 | 0.0113 | 0.2756 | 1,765.6247 | 0.116639 | -362.626673 | -362.617442 | -362.616498 | -362.662709 | 30.134 | COCC#CCC#N | COCC#CCC#N | true | CCCCCCCC | 109.128 | 29.882 | 0.54988 | 2 | 0 | |
78,130 | 2.52888 | 1.47215 | 1.24996 | 4.707 | 75.78 | -0.2532 | -0.0213 | 0.2318 | 1,070.169 | 0.135705 | -418.002588 | -417.994233 | -417.993289 | -418.035833 | 30.766 | CC1C2C1C(=N)N2C=O | CC1C2C(=N)N(C=O)C12 | false | CCC1C(C)C2C(C)C12 | N=C1NC2CC12 | 124.143 | 32.0717 | 0.07017 | 2 | 1 |
20,233 | 4.01041 | 2.57927 | 2.20695 | 0.0631 | 72.8 | -0.2344 | 0.0938 | 0.3282 | 707.8651 | 0.157769 | -310.631478 | -310.625972 | -310.625028 | -310.660707 | 23.915 | C1CC2C3C4C3C2C14 | C1CC2C3C1C1C2C31 | false | C1CC2C3C1C1C2C31 | C1CC2C3C1C1C2C31 | 106.168 | 30.174 | 1.5182 | 0 | 0 |
35,272 | 3.44777 | 0.90019 | 0.79823 | 1.8894 | 78.87 | -0.2373 | 0.0277 | 0.265 | 1,439.5491 | 0.145655 | -401.849967 | -401.841003 | -401.840059 | -401.884543 | 32.865 | C#CC1CN1CC1CO1 | C#CC1CN1CC1CO1 | true | CCC1CC1CC1CC1 | C1OC1CN1CC1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
87,907 | 2.59272 | 1.42938 | 1.12231 | 2.7291 | 76.51 | -0.2421 | 0.0061 | 0.2482 | 1,149.1153 | 0.158356 | -423.019165 | -423.010453 | -423.009509 | -423.05271 | 33.192 | CC1OC11CC=CC1O | CC1OC12CC=CC2O | false | CC1CCCC12CC2C | C1=CCC2(C1)CO2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
119,270 | 4.02475 | 0.72485 | 0.65545 | 3.0265 | 79.39 | -0.2391 | 0.0769 | 0.3161 | 1,753.8141 | 0.192918 | -441.438141 | -441.427518 | -441.426574 | -441.474539 | 37.648 | COCC1(CCO)CN1 | COCC1(CCO)CN1 | true | CCCC1(CCC)CC1 | C1CN1 | 131.175 | 34.3125 | -0.6428 | 3 | 2 |
124,798 | 2.52479 | 1.49743 | 0.9904 | 2.7246 | 74.8 | -0.1916 | 0.0257 | 0.2173 | 1,181.8246 | 0.14909 | -435.282772 | -435.273819 | -435.272875 | -435.316183 | 34.106 | CC(O)C1=NNC=C1N | CC(O)c1n[nH]cc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 127.147 | 33.6339 | 0.0452 | 3 | 3 |
75,598 | 2.13356 | 1.45176 | 1.02052 | 0.2623 | 94.76 | -0.2239 | 0.0305 | 0.2544 | 1,311.8355 | 0.231427 | -352.379884 | -352.370678 | -352.369734 | -352.413202 | 36.737 | CC1=CCCCCCC1 | CC1=CCCCCCC1 | true | CC1CCCCCCC1 | C1=CCCCCCC1 | 124.227 | 41.459 | 3.2869 | 0 | 0 |
63,354 | 2.504 | 1.40322 | 1.12212 | 3.7811 | 82.21 | -0.2367 | 0.0133 | 0.25 | 1,177.86 | 0.171029 | -403.208218 | -403.199211 | -403.198267 | -403.242058 | 34.599 | CC1(C)NC(=O)CC=C1 | CC1(C)C=CCC(=O)N1 | false | CC1CCCC(C)(C)C1 | O=C1CC=CCN1 | 125.171 | 35.9787 | 0.8411 | 1 | 1 |
73,296 | 2.91252 | 1.86241 | 1.32951 | 2.1003 | 71.23 | -0.2305 | 0.0548 | 0.2853 | 966.2808 | 0.148112 | -439.018711 | -439.01117 | -439.010225 | -439.050032 | 30.702 | CC12OCC3(O)C1NC23 | CC12OCC3(O)C1NC32 | false | CC12CCC3(C)C1CC23 | C1OC2C3NC2C13 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
37,778 | 3.00911 | 1.99874 | 1.47965 | 2.9753 | 77.47 | -0.2178 | -0.029 | 0.1888 | 898.6524 | 0.138208 | -380.786761 | -380.780179 | -380.779235 | -380.817243 | 27.672 | C1C=CC2C3NC(=N1)C23 | C1=CC2C3NC(=NC1)C23 | false | C1CCC2C3CC(C1)C23 | C1=CC2C3NC(=NC1)C23 | 120.155 | 35.3457 | 0.1725 | 2 | 1 |
124,336 | 4.16843 | 1.14181 | 0.90633 | 3.2471 | 75.24 | -0.2722 | -0.0534 | 0.2188 | 1,259.3433 | 0.123796 | -434.107629 | -434.098975 | -434.098031 | -434.14168 | 30.302 | CC(=O)N1N=CC(C)=N1 | CC(=O)n1ncc(C)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]n1 | 125.131 | 31.0595 | 0.24662 | 4 | 0 |
133,019 | 5.0303 | 1.04501 | 0.86993 | 1.9778 | 72.1 | -0.226 | -0.0784 | 0.1477 | 1,230.7004 | 0.099768 | -477.978019 | -477.970182 | -477.969237 | -478.011079 | 28.166 | CN=C1OC=C(F)N=C1 | CN=c1cnc(F)co1 | false | CCC1CCC(C)CC1 | N=c1cncco1 | 128.106 | 27.948 | 0.3442 | 3 | 0 |
126,024 | 3.0607 | 1.63697 | 1.13151 | 3.9794 | 70.28 | -0.2174 | 0.0097 | 0.2271 | 1,040.4996 | 0.126663 | -434.050978 | -434.04353 | -434.042585 | -434.083643 | 27.88 | CC1COC2=C1N=NN2 | CC1COc2[nH]nnc21 | false | CC1CCC2CCCC12 | C1Cc2nn[nH]c2O1 | 125.131 | 30.2927 | 0.3006 | 3 | 1 |
120,876 | 4.72587 | 0.81679 | 0.77163 | 1.0336 | 87.66 | -0.2392 | 0.0881 | 0.3272 | 1,610.0837 | 0.204414 | -388.265684 | -388.255888 | -388.254944 | -388.300654 | 36.675 | CCOC1CC2(C)CC12 | CCOC1CC2(C)CC12 | true | CCCC1CC2(C)CC12 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
6,693 | 6.59912 | 0.75777 | 0.70522 | 1.2633 | 90.39 | -0.2399 | -0.0094 | 0.2305 | 1,597.364 | 0.150827 | -310.629236 | -310.619712 | -310.618768 | -310.663543 | 34.485 | CC(C)CC#CC#C | C#CC#CCC(C)C | false | CCCCCC(C)C | 106.168 | 36.064 | 1.6691 | 0 | 0 | |
51,914 | 5.22695 | 0.55928 | 0.5316 | 3.9561 | 76.42 | -0.2447 | -0.0229 | 0.2218 | 1,983.0157 | 0.119713 | -437.839741 | -437.829748 | -437.828804 | -437.877016 | 33.503 | O=CCN=COCC#C | C#CCOC=NCC=O | false | CCCCCCCCC | 125.127 | 34.208 | -0.1366 | 3 | 0 | |
98,769 | 3.99717 | 1.05015 | 1.04538 | 0.8582 | 72.61 | -0.2388 | -0.0035 | 0.2353 | 1,233.41 | 0.147607 | -439.063799 | -439.055213 | -439.054268 | -439.097973 | 31.013 | COC(=O)C1CC2CN12 | COC(=O)C1CC2CN21 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
12,823 | 3.36777 | 2.01125 | 1.5283 | 0.7102 | 70.7 | -0.2399 | 0.0731 | 0.3131 | 891.4142 | 0.16745 | -365.046003 | -365.03865 | -365.037706 | -365.077185 | 28.952 | CC12COCCC1N2 | CC12COCCC1N2 | true | CC12CCCCC1C2 | C1CC2NC2CO1 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
53,318 | 5.94567 | 0.6652 | 0.65982 | 0.1388 | 94.25 | -0.2362 | 0.058 | 0.2943 | 1,805.2104 | 0.181365 | -349.910013 | -349.900287 | -349.899343 | -349.946656 | 35.409 | CC#CC1CC2(CC2)C1 | CC#CC1CC2(CC2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
124,413 | 3.23152 | 1.23667 | 0.96511 | 3.7024 | 74.57 | -0.2506 | 0.0071 | 0.2578 | 1,189.1076 | 0.1263 | -396.967825 | -396.959578 | -396.958634 | -397.001962 | 29.718 | CC(C#N)C1=CC=NN1 | CC(C#N)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 121.143 | 32.6157 | 1.03678 | 2 | 1 |
19,778 | 3.30481 | 2.57137 | 1.76086 | 3.187 | 60.34 | -0.2417 | -0.0379 | 0.2039 | 735.1011 | 0.108402 | -382.523327 | -382.5174 | -382.516456 | -382.553254 | 23.527 | O=C1C2CC2C2OC12 | O=C1C2CC2C2OC12 | true | CC1C2CC2C2CC12 | O=C1C2CC2C2OC12 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
24,097 | 6.68931 | 0.70279 | 0.66469 | 3.6452 | 75.37 | -0.2367 | 0.0056 | 0.2423 | 1,593.0183 | 0.125443 | -400.793352 | -400.785202 | -400.784258 | -400.827431 | 29.204 | N#CCCC1=COC=C1 | N#CCCc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 121.139 | 32.642 | 1.73578 | 2 | 0 |
125,904 | 3.89762 | 1.33634 | 1.12225 | 4.3715 | 74.77 | -0.2023 | 0.0122 | 0.2145 | 1,089.5662 | 0.138585 | -417.999654 | -417.992342 | -417.991398 | -418.031494 | 28.544 | CC1CC2=C(N1)ON=C2 | CC1Cc2cnoc2N1 | false | CC1CC2CCCC2C1 | c1noc2c1CCN2 | 124.143 | 33.2917 | 1.0311 | 3 | 1 |
100,443 | 2.9601 | 0.88591 | 0.70545 | 17.5494 | 81.18 | -0.1736 | -0.0485 | 0.1251 | 1,561.079 | 0.14634 | -438.986505 | -438.976248 | -438.975304 | -439.022627 | 35.507 | CC(C[NH3+])C#CC([O-])=O | CC(C#CC(=O)[O-])C[NH3+] | false | CCC(C)CCC(C)C | 127.143 | 29.7021 | -2.3823 | 2 | 1 | |
15,820 | 6.34375 | 0.90428 | 0.85227 | 1.1914 | 69.53 | -0.2447 | -0.0103 | 0.2344 | 1,358.0427 | 0.152337 | -384.944341 | -384.935407 | -384.934463 | -384.978763 | 31.444 | OCCC(=O)C1CC1 | O=C(CCO)C1CC1 | false | CCCC(C)C1CC1 | C1CC1 | 114.144 | 29.4338 | 0.3479 | 2 | 1 |
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