inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
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
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C5H9F3O/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3/t4-/m1/s1 | COCC(C)C(F)(F)F | 2.93326 | 0.8978 | 0.80528 | 1.9419 | 61.8 | -0.2647 | 0.0827 | 0.3474 | 1,440.122 | 0.141878 | -570.594118 | -570.584099 | -570.583155 | -570.629943 | 34.879 |
InChI=1S/C4H8F3NO/c1-9-2-3(8)4(5,6)7/h3H,2,8H2,1H3/t3-/m1/s1 | COCC(N)C(F)(F)F | 3.0464 | 0.89833 | 0.81121 | 3.0217 | 58.34 | -0.2525 | 0.074 | 0.3264 | 1,413.5329 | 0.131159 | -586.636047 | -586.626209 | -586.625264 | -586.671597 | 34.321 |
InChI=1S/C4H7F3O2/c1-9-2-3(8)4(5,6)7/h3,8H,2H2,1H3/t3-/m1/s1 | COCC(O)C(F)(F)F | 2.55694 | 1.08228 | 0.90913 | 2.4501 | 54.86 | -0.2674 | 0.0642 | 0.3316 | 1,287.1704 | 0.118298 | -606.512494 | -606.502798 | -606.501854 | -606.548179 | 33.545 |
InChI=1S/C5H9F3O/c6-5(7,8)3-1-2-4-9/h9H,1-4H2 | OCCCCC(F)(F)F | 4.48111 | 0.53421 | 0.52786 | 2.1359 | 61.78 | -0.2704 | 0.0732 | 0.3436 | 2,005.3927 | 0.142684 | -570.600312 | -570.590317 | -570.589373 | -570.636847 | 34.617 |
InChI=1S/C4H8F3NO/c5-4(6,7)3-8-1-2-9/h8-9H,1-3H2 | OCCNCC(F)(F)F | 3.92517 | 0.69775 | 0.67966 | 2.8297 | 58.69 | -0.2341 | 0.0651 | 0.2993 | 1,616.3345 | 0.131903 | -586.63714 | -586.627552 | -586.626607 | -586.672957 | 33.635 |
InChI=1S/C4H7F3O2/c5-4(6,7)3-9-2-1-8/h8H,1-3H2 | OCCOCC(F)(F)F | 3.13826 | 0.89404 | 0.8367 | 2.7442 | 54.98 | -0.268 | 0.0704 | 0.3385 | 1,367.8457 | 0.119301 | -606.513834 | -606.504433 | -606.503489 | -606.550494 | 32.527 |
InChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3 | CCCCCC(F)(F)F | 4.38235 | 0.53873 | 0.53258 | 2.2242 | 69.03 | -0.3247 | 0.0827 | 0.4074 | 2,085.1008 | 0.166124 | -534.680514 | -534.670311 | -534.669367 | -534.717223 | 35.884 |
InChI=1S/C5H10F3N/c1-2-3-9-4-5(6,7)8/h9H,2-4H2,1H3 | CCCNCC(F)(F)F | 3.67758 | 0.67395 | 0.65405 | 2.7185 | 65.79 | -0.2361 | 0.0721 | 0.3082 | 1,751.5806 | 0.154956 | -550.71442 | -550.704388 | -550.703444 | -550.750982 | 35.199 |
InChI=1S/C5H9F3O/c1-2-3-9-4-5(6,7)8/h2-4H2,1H3 | CCCOCC(F)(F)F | 4.45669 | 0.59932 | 0.59088 | 2.8304 | 62.9 | -0.2736 | 0.0756 | 0.3492 | 1,887.4675 | 0.141899 | -570.591512 | -570.581471 | -570.580526 | -570.628468 | 34.259 |
InChI=1S/C5H9F3O/c1-2-9-4-3-5(6,7)8/h2-4H2,1H3 | CCOCCC(F)(F)F | 4.47386 | 0.58123 | 0.57366 | 2.0578 | 62.77 | -0.2632 | 0.084 | 0.3472 | 1,918.4958 | 0.142017 | -570.59719 | -570.587184 | -570.586239 | -570.633876 | 34.283 |
InChI=1S/C5H9F3O/c1-9-4-2-3-5(6,7)8/h2-4H2,1H3 | COCCCC(F)(F)F | 4.53376 | 0.55916 | 0.55307 | 2.7798 | 62.57 | -0.261 | 0.0804 | 0.3414 | 1,962.0148 | 0.142293 | -570.592526 | -570.582549 | -570.581605 | -570.62915 | 34.103 |
InChI=1S/C8H8/c1-2-8-3-5(8)6-4(1)7(6)8/h1,5-7H,2-3H2/t5-,6-,7-,8-/m1/s1 | C1C2C3C4=CCC13C24 | 3.87796 | 2.89343 | 2.16287 | 1.4299 | 74.02 | -0.2031 | -0.0535 | 0.1496 | 674.6492 | 0.131068 | -309.315799 | -309.310015 | -309.309071 | -309.344989 | 24.754 |
InChI=1S/C7H6O/c8-6-5-7-3-1-2-4-7/h3-6H,1H2 | C1C=C2C3C4OC13C24 | 4.9968 | 1.60349 | 1.24477 | 1.5676 | 84.64 | -0.2136 | -0.0912 | 0.1224 | 918.0575 | 0.105308 | -345.307431 | -345.300244 | -345.2993 | -345.338977 | 26.282 |
InChI=1S/C7H7N/c1-2-4-8-5-7(3-1)6-8/h1,4-5H,3,6H2 | C1N2C3C4=CCC13C24 | 3.65198 | 2.79108 | 2.08318 | 1.9278 | 73.02 | -0.1927 | -0.0475 | 0.1451 | 682.0696 | 0.118677 | -325.361867 | -325.355627 | -325.354682 | -325.391543 | 25.595 |
InChI=1S/C8H8O/c1-3-2-5-4(1)7-6(3)8(5)9-7/h1,4-8H,2H2/t4-,5+,6-,7+,8-/m1/s1 | C1C2C3OC4C3C1=CC24 | 3.43668 | 2.19661 | 1.94831 | 1.3775 | 75.35 | -0.1928 | -0.0783 | 0.1145 | 771.9737 | 0.138486 | -384.545107 | -384.539579 | -384.538635 | -384.57446 | 24.968 |
InChI=1S/C6H6N2O/c1-3-5-4(9-3)2-8-6(5)7-1/h1-5H,(H,7,8)/t3-,4+,5+ | N1C2C3OC4C3C1=NC24 | 3.0711 | 2.37481 | 1.6604 | 2.1354 | 78.01 | -0.1648 | -0.0469 | 0.1179 | 793.5666 | 0.114794 | -416.726083 | -416.720091 | -416.719147 | -416.756053 | 25.163 |
InChI=1S/C7H8N2/c1-7-2-9-4-3(6(7)9)8(1)5(4)7/h3-6H,1-2H2/t3-,4-,5+,6+,7-/m0/s1 | C1N2C3C4C2C11CN4C31 | 3.42059 | 2.38003 | 2.00882 | 1.2297 | 73.78 | -0.2277 | 0.0574 | 0.2851 | 753.3848 | 0.139531 | -380.704336 | -380.69904 | -380.698095 | -380.73353 | 24.008 |
InChI=1S/C7H7NO/c1-7-3-4-2(5(3)9-7)6(7)8(1)4/h2-6H,1H2/t2-,3+,4+,5-,6-,7-/m0/s1 | C1N2C3C4C5OC1(C35)C24 | 3.33847 | 2.42563 | 2.02591 | 1.179 | 70.06 | -0.2326 | 0.0385 | 0.2711 | 736.3952 | 0.12678 | -400.58001 | -400.574775 | -400.57383 | -400.609175 | 23.674 |
InChI=1S/C8H8O/c9-8-5-4-6-2-1-3-7(6)8/h1-3,7H,4-5H2/t7-/m0/s1 | C1CC23OC4C2C=C1C34 | 2.79714 | 1.73845 | 1.15764 | 2.4988 | 79.82 | -0.2163 | -0.0311 | 0.1852 | 1,036.0292 | 0.137415 | -384.728977 | -384.721804 | -384.72086 | -384.760968 | 28.158 |
InChI=1S/C7H7NO/c1-2-4-9-7-5-8-6(7)3-1/h1-4,6-8H/t6-,7-/m0/s1 | N1C2C3OC4C=CC2C134 | 2.65635 | 1.92779 | 1.32312 | 3.0938 | 79.23 | -0.2008 | -0.0319 | 0.1689 | 954.3419 | 0.126416 | -400.666597 | -400.659538 | -400.658593 | -400.698348 | 27.465 |
InChI=1S/C8H10O/c9-5-7-4-6-2-1-3-8(6)7/h2,5,7-8H,1,3-4H2/t7-,8-/m0/s1 | C1C2C3CCC4OC2C134 | 2.80353 | 1.39193 | 1.26541 | 2.3578 | 82.16 | -0.2282 | -0.023 | 0.2052 | 1,088.5856 | 0.159883 | -385.883387 | -385.875456 | -385.874512 | -385.916279 | 30.339 |
InChI=1S/C9H8/c1-9-6-2-4-7(9)8(9)5-3-6/h2-4,7-8H,1H3/t7-,8+,9-/m0/s1 | CC12C3C1C1=CC2=CC31 | 2.44575 | 2.20601 | 1.7639 | 2.5857 | 88.03 | -0.1828 | -0.0602 | 0.1226 | 871.1093 | 0.135491 | -347.442438 | -347.435146 | -347.434202 | -347.473495 | 29.399 |
InChI=1S/C8H7N/c1-6-5-7-3-2(8(3,6)7)4(7)9(5)6/h2-5H,1H3/t2-,3+,4-,5+,6-,7+,8+,9?/m0/s1 | CC12C3N1C1C=C2C=C31 | 3.64155 | 2.0505 | 1.81134 | 1.1422 | 77.34 | -0.2034 | -0.0617 | 0.1417 | 806.242 | 0.124066 | -363.400341 | -363.394025 | -363.393081 | -363.430443 | 26.575 |
InChI=1S/C8H6O/c9-8-3-1-2-4-6(1,5(3)8)7(2,4)8/h1-5,9H/t1-,2-,3+,4-,5+,6+,7+,8-/m1/s1 | OC12C3C1C1=CC2=CC31 | 3.59188 | 2.06679 | 1.80954 | 1.9951 | 74.23 | -0.202 | -0.0477 | 0.1543 | 780.4107 | 0.112028 | -383.278788 | -383.272589 | -383.271645 | -383.308872 | 26.146 |
InChI=1S/C9H8/c1-7-3-2-4-8(2)5(7)6(7)9(3,4)8/h2-6H,1H3/t2-,3-,4+,5-,6+,7-,8-,9+/m1/s1 | CC12C3C1C1=CC2C3=C1 | 4.10989 | 1.83963 | 1.69685 | 1.0427 | 81.7 | -0.195 | -0.0467 | 0.1483 | 848.5506 | 0.135983 | -347.359915 | -347.353493 | -347.352549 | -347.390122 | 27.206 |
InChI=1S/C7H6N2/c1-3-6-7(2)4-8-5-9(6)7/h1,4,6H,2H3/t6-,7+,9?/m0/s1 | CC12C3N1C1=NC2C3=C1 | 2.633 | 1.70035 | 1.32425 | 4.8989 | 80.15 | -0.2137 | -0.088 | 0.1257 | 986.3125 | 0.109664 | -379.531889 | -379.523751 | -379.522807 | -379.564437 | 30.408 |
InChI=1S/C8H6O/c9-8-5-4-6-2-1-3-7(6)8/h2-5,7,9H/t7-/m0/s1 | OC12C3C1C1=CC2C3=C1 | 3.36333 | 1.66761 | 1.17333 | 2.9472 | 89.71 | -0.1811 | -0.0886 | 0.0925 | 983.1255 | 0.112513 | -383.402375 | -383.395337 | -383.394393 | -383.433536 | 28 |
InChI=1S/C9H10/c1-9-6-3-4-2-5(6)8(9)7(4)9/h4-8H,3H2,1H3/t4-,5+,6-,7+,8-,9+/m1/s1 | CC12C3C1C1=CC2CC31 | 3.13493 | 1.96124 | 1.79752 | 2.9968 | 82.41 | -0.1884 | 0.0035 | 0.1919 | 871.386 | 0.16006 | -348.639712 | -348.632753 | -348.631809 | -348.6704 | 29.322 |
InChI=1S/C8H8O/c1-8-5-3-2-4(6(5)8)9-7(3)8/h3-7H,1H3/t3-,4+,5-,6+,7-,8-/m1/s1 | CC12C3C1C1=CC2OC31 | 3.25432 | 2.00549 | 1.82423 | 3.243 | 74.76 | -0.2068 | -0.0122 | 0.1946 | 830.161 | 0.136237 | -384.564263 | -384.557592 | -384.556648 | -384.594804 | 27.667 |
InChI=1S/C7H8N2/c1-7-4-2-3-5(7)9(7)6(3)8-4/h3-5H,2H2,1H3/t3-,4+,5-,7+,9?/m0/s1 | CC12C3C4CC1N=C4N23 | 3.00324 | 2.01224 | 1.9133 | 3.8331 | 74.62 | -0.1931 | -0.0709 | 0.1222 | 830.1389 | 0.13534 | -380.718006 | -380.7112 | -380.710255 | -380.748521 | 28.542 |
InChI=1S/C8H9N/c1-8-4-2-5-6(3-4)9(8)7(5)8/h2,4,6-7H,3H2,1H3/t4-,6-,7-,8+,9?/m1/s1 | CC12C3N1C1CC2C=C31 | 3.14041 | 2.06404 | 1.89986 | 3.7345 | 80.36 | -0.1852 | 0.0134 | 0.1985 | 832.1811 | 0.147709 | -364.679063 | -364.672127 | -364.671183 | -364.709768 | 28.778 |
InChI=1S/C6H7N3/c7-4-5-3-6-8-1-2-9(5)6/h1,3,5H,2,7H2/t5-/m0/s1 | NC12C3C1C1=NC2CN31 | 4.15756 | 1.26461 | 1.10131 | 3.3411 | 82.98 | -0.1965 | -0.0365 | 0.1599 | 1,091.8944 | 0.124947 | -396.824879 | -396.817474 | -396.81653 | -396.85683 | 28.605 |
InChI=1S/C8H8O/c9-8-5-2-3-1-4(5)7(8)6(3)8/h3-7,9H,2H2/t3-,4+,5-,6+,7-,8-/m1/s1 | OC12C3C1C1=CC2CC31 | 3.16649 | 1.99782 | 1.82711 | 2.7397 | 74.89 | -0.193 | -0.0105 | 0.1825 | 821.9849 | 0.136563 | -384.55892 | -384.552355 | -384.551411 | -384.589195 | 28.046 |
InChI=1S/C7H6O2/c8-7-4-2-1-3(5(4)7)9-6(2)7/h2-6,8H/t2-,3+,4-,5+,6-,7+/m1/s1 | OC12C3C1C1=CC2OC31 | 3.2946 | 2.03985 | 1.84853 | 2.3551 | 67.14 | -0.2125 | -0.0262 | 0.1863 | 781.6557 | 0.11256 | -420.482004 | -420.475686 | -420.474742 | -420.512158 | 26.498 |
InChI=1S/C6H6N2O/c9-6-2-1-8-4(6)3(6)5(8)7-2/h2-4,9H,1H2/t2-,3-,4-,6-/m0/s1 | OC12C3C1C1=NC2CN31 | 3.08253 | 2.06785 | 1.96278 | 2.5282 | 68.86 | -0.2042 | -0.0779 | 0.1264 | 774.4374 | 0.113135 | -416.644949 | -416.638857 | -416.637913 | -416.674828 | 26.158 |
InChI=1S/C9H8/c1-7-3-2-4-6-8(4,5(3)7)9(2,6)7/h2-6H,1H3/t2-,3+,4+,5-,6-,7+,8-,9-/m0/s1 | CC12C3C1C1=CC3C2=C1 | 3.94557 | 1.83165 | 1.72017 | 0.9626 | 81.91 | -0.1958 | -0.0449 | 0.1509 | 852.4265 | 0.136049 | -347.361488 | -347.355067 | -347.354123 | -347.391701 | 27.194 |
InChI=1S/C7H6N2/c1-7(5-9-7)6-2-3-8-4-6/h2,4-5H,1H3/t7-/m1/s1 | CC12C3C4N=C(C=C14)N23 | 3.70512 | 1.39074 | 1.07965 | 3.4981 | 83.64 | -0.2225 | -0.1124 | 0.1101 | 1,062.7157 | 0.108719 | -379.539084 | -379.530886 | -379.529941 | -379.571964 | 30.537 |
InChI=1S/C8H7N/c1-6-5-7-2-3(7)8(6,7)4(2)9(5)6/h2-5H,1H3/t2-,3-,4-,5-,6+,7+,8+,9?/m0/s1 | CC12C3N1C1C=C3C=C21 | 4.10607 | 1.84975 | 1.75785 | 1.3066 | 77.8 | -0.2034 | -0.0616 | 0.1418 | 826.7168 | 0.124194 | -363.40227 | -363.395911 | -363.394967 | -363.432446 | 26.566 |
InChI=1S/C8H6O/c9-8-3-1-2-4-6(2,5(3)8)7(1,4)8/h1-5,9H/t1-,2-,3-,4+,5-,6-,7-,8+/m1/s1 | OC12C3C1C1=CC3C2=C1 | 4.03697 | 1.85557 | 1.74599 | 0.9114 | 74.24 | -0.2021 | -0.0497 | 0.1523 | 800.6664 | 0.112512 | -383.282668 | -383.276594 | -383.27565 | -383.31254 | 25.939 |
InChI=1S/C9H10/c1-9-4-2-5-6(3-4)8(9)7(5)9/h4-8H,2H2,1H3/t4-,5+,6-,7+,8-,9+/m0/s1 | CC12C3C1C1=CC3CC21 | 3.02495 | 2.02899 | 1.88358 | 2.7836 | 82.16 | -0.1878 | 0.0085 | 0.1963 | 856.3923 | 0.159954 | -348.639983 | -348.633045 | -348.632101 | -348.670583 | 29.361 |
InChI=1S/C8H8O/c1-8-5-3-2-4(6(5)8)9-7(3)8/h2,4-7H,1H3/t4-,5+,6-,7+,8+/m1/s1 | CC12C3C1C1=CC3OC21 | 3.40195 | 1.93909 | 1.78947 | 1.5564 | 77.86 | -0.1911 | -0.0845 | 0.1066 | 837.2883 | 0.134397 | -384.515057 | -384.507943 | -384.506999 | -384.546083 | 28.855 |
InChI=1S/C7H8N2/c1-5-2-3-6-7(5)9-4-8-6/h2,6-7H,3H2,1H3/t6-,7+/m0/s1 | CC12C3C4CC1C(=N4)N23 | 2.85108 | 1.84002 | 1.24849 | 3.2329 | 77.94 | -0.2175 | -0.0503 | 0.1672 | 992.6623 | 0.135944 | -380.81106 | -380.803258 | -380.802314 | -380.843393 | 29.851 |
InChI=1S/C8H9N/c1-8-3-2-4(9-8)6-5(3)7(6)8/h3-4,6-7H,2H2,1H3/t3-,4+,6+,7-,8-/m0/s1 | CC12C3N1C1CC2C3=C1 | 3.02698 | 2.07351 | 1.90182 | 0.1098 | 82.67 | -0.1982 | -0.0488 | 0.1494 | 835.1474 | 0.147975 | -364.687295 | -364.68053 | -364.679586 | -364.717706 | 28.762 |
InChI=1S/C8H8O/c9-8-3-1-4-5(2-3)7(8)6(4)8/h3-7,9H,1H2/t3-,4+,5-,6+,7-,8-/m0/s1 | OC12C3C1C1=CC3CC21 | 3.05945 | 2.09152 | 1.91351 | 3.7203 | 75.49 | -0.1857 | 0.0267 | 0.2125 | 806.2521 | 0.135702 | -384.556879 | -384.549986 | -384.549041 | -384.58755 | 28.632 |
InChI=1S/C7H6O2/c8-7-3-1-2-5(4(3)7)9-6(2)7/h2-6,8H/t2-,3+,4+,5-,6+,7-/m1/s1 | OC12C3C1C1=CC3OC21 | 2.8624 | 2.2762 | 1.80209 | 1.4521 | 68.92 | -0.1965 | -0.0576 | 0.1389 | 786.5024 | 0.112894 | -420.480733 | -420.474503 | -420.473559 | -420.510813 | 26.254 |
InChI=1S/C9H10/c1-9-6-3-4-2-5(6)8(9)7(4)9/h4-8H,2H2,1H3/t4-,5+,6-,7+,8-,9+/m0/s1 | CC12C3C1C1CC3C2=C1 | 3.56122 | 1.8266 | 1.7578 | 2.6531 | 82.42 | -0.1882 | 0.004 | 0.1921 | 880.3544 | 0.159966 | -348.64074 | -348.633709 | -348.632765 | -348.671477 | 29.424 |
InChI=1S/C8H8O/c1-8-3-2-4-5(8)6(8)7(3)9-4/h3-7H,1H3/t3-,4-,5+,6+,7+,8+/m0/s1 | CC12C3C1C1OC3C2=C1 | 3.71382 | 1.84662 | 1.78505 | 3.0836 | 74.43 | -0.2064 | -0.0116 | 0.1949 | 837.8578 | 0.136054 | -384.564965 | -384.558235 | -384.557291 | -384.595538 | 27.796 |
InChI=1S/C7H8N2/c1-7-4-3-2-9(5(4)7)6(7)8-3/h3-5H,2H2,1H3/t3-,4-,5+,7-/m1/s1 | CC12C3C1N1CC3N=C21 | 3.70013 | 1.86033 | 1.68606 | 3.0732 | 75.66 | -0.2022 | -0.0821 | 0.1201 | 859.4671 | 0.136508 | -380.721537 | -380.714912 | -380.713968 | -380.751987 | 27.664 |
InChI=1S/C8H9N/c1-8-5-3-2-4(6(5)8)9-7(3)8/h3-4,6-7H,2H2,1H3/t3-,4+,6+,7-,8-/m1/s1 | CC12C3C4CC(C=C14)N23 | 3.6277 | 1.82906 | 1.77476 | 0.6367 | 83.6 | -0.1937 | -0.0457 | 0.1481 | 861.345 | 0.14815 | -364.688912 | -364.682075 | -364.681131 | -364.719496 | 28.573 |
InChI=1S/C8H9N/c1-8-5-2-4-3-6(5)9(8)7(4)8/h2,4,6-7H,3H2,1H3/t4-,6-,7+,8-,9?/m0/s1 | CC12C3C4CC(N13)C2=C4 | 3.68081 | 1.85833 | 1.81657 | 3.0746 | 80.36 | -0.1864 | -0.0059 | 0.1805 | 850.5781 | 0.147665 | -364.680114 | -364.673062 | -364.672118 | -364.711052 | 28.864 |
InChI=1S/C8H8O/c9-8-5-2-3-1-4(5)7(8)6(3)8/h3-7,9H,1H2/t3-,4+,5-,6+,7-,8-/m0/s1 | OC12C3C1C1CC3C2=C1 | 3.5942 | 1.86545 | 1.79273 | 3.5079 | 74.91 | -0.1909 | -0.0056 | 0.1853 | 828.51 | 0.136286 | -384.559208 | -384.552566 | -384.551621 | -384.589503 | 28.22 |
InChI=1S/C7H6O2/c8-7-2-1-3-4(7)5(7)6(2)9-3/h2-6,8H/t2-,3-,4+,5+,6+,7-/m0/s1 | OC12C3C1C1OC3C2=C1 | 3.75204 | 1.88715 | 1.82025 | 3.5357 | 67.13 | -0.2089 | -0.0207 | 0.1882 | 786.2082 | 0.112235 | -420.482253 | -420.475874 | -420.47493 | -420.512427 | 26.66 |
InChI=1S/C6H6N2O/c9-6-3-2-1-8(4(3)6)5(6)7-2/h2-4,9H,1H2/t2-,3-,4+,6+/m1/s1 | OC12C3C1N1CC3N=C21 | 3.76654 | 1.88673 | 1.71541 | 2.8744 | 68.51 | -0.2087 | -0.0889 | 0.1198 | 806.6963 | 0.113228 | -416.642338 | -416.636198 | -416.635254 | -416.672291 | 26.155 |
InChI=1S/C9H10/c1-9-4-6-2-3-7(5-9)8(6)9/h2,4,8H,3,5H2,1H3/t8-,9+/m1/s1 | CC12CC34CC=C(C13)C24 | 3.78892 | 1.61275 | 1.37922 | 1.4429 | 97.02 | -0.1575 | -0.0912 | 0.0663 | 987.1182 | 0.156184 | -348.566447 | -348.558725 | -348.557781 | -348.597729 | 31.934 |
InChI=1S/C8H8O/c1-5-4-6-2-3-7(9)8(5)6/h2,4,8H,3H2,1H3/t8-/m0/s1 | CC12OC34CC=C(C13)C24 | 2.77196 | 1.56217 | 1.05877 | 2.3062 | 83.81 | -0.2151 | -0.0232 | 0.1919 | 1,122.6407 | 0.135276 | -384.678652 | -384.670683 | -384.669739 | -384.711299 | 30.188 |
InChI=1S/C8H8O/c9-8-4-2-1-3-7(5-8)6-8/h1,4-5,9H,3,6H2/t8-/m1/s1 | OC12CC34CC=C(C13)C24 | 3.39337 | 1.65217 | 1.37761 | 1.4779 | 81.04 | -0.2185 | -0.0383 | 0.1802 | 948.1845 | 0.135036 | -384.576055 | -384.568668 | -384.567724 | -384.607015 | 30.795 |
InChI=1S/C9H10/c1-4-7-6-5-2-3-9(4,7)8(5)6/h2,4,6-8H,3H2,1H3/t4-,6-,7-,8-,9-/m1/s1 | CC1C2C3C4=CCC13C24 | 3.60121 | 1.65672 | 1.41282 | 1.5261 | 85.67 | -0.2014 | -0.0515 | 0.1498 | 971.536 | 0.158963 | -348.60836 | -348.601028 | -348.600084 | -348.639441 | 30.453 |
InChI=1S/C8H9N/c1-5-7-3-2-6-4-9(5)8(6)7/h2,4-5,8H,3H2,1H3/t5-,8-/m0/s1 | CC1N2C3C4=CCC13C24 | 3.35113 | 1.79016 | 1.40929 | 1.8057 | 92.98 | -0.1693 | -0.1041 | 0.0652 | 948.9617 | 0.144613 | -364.587575 | -364.579951 | -364.579007 | -364.618907 | 30.975 |
InChI=1S/C8H9N/c1-9-7-5-4-2-3-8(7,9)6(4)5/h2,5-7H,3H2,1H3/t5-,6+,7+,8-,9?/m0/s1 | CN1C2C3C4=CCC13C24 | 3.63247 | 1.74015 | 1.47284 | 0.8183 | 82.97 | -0.2044 | -0.055 | 0.1494 | 927.4789 | 0.147108 | -364.639427 | -364.632258 | -364.631314 | -364.670376 | 29.576 |
InChI=1S/C8H8O/c9-7-6-4-3-1-2-8(6,7)5(3)4/h1,4-7,9H,2H2/t4-,5+,6-,7+,8-/m0/s1 | OC1C2C3C4=CCC13C24 | 3.65328 | 1.66873 | 1.42042 | 0.8087 | 78.23 | -0.2092 | -0.058 | 0.1512 | 921.5134 | 0.135485 | -384.532543 | -384.525501 | -384.524557 | -384.563401 | 29.182 |
InChI=1S/C7H11NO/c1-8-6-2-7(8)4-9-3-5(6)7/h5-6H,2-4H2,1H3/t5-,6+,7+/m1/s1 | CN1C2CC11COCC21 | 3.56693 | 1.44238 | 1.26292 | 1.569 | 79.94 | -0.2228 | 0.0828 | 0.3056 | 1,060.6837 | 0.172342 | -403.0387 | -403.031118 | -403.030174 | -403.070528 | 30.511 |
InChI=1S/C7H11NO/c1-8-4-2-7(8)3-5(9)6(4)7/h4-6,9H,2-3H2,1H3/t4-,5+,6+,7-/m0/s1 | CN1C2CC11CC(O)C21 | 2.70455 | 1.6461 | 1.41364 | 2.7921 | 80.93 | -0.2206 | 0.0723 | 0.2929 | 1,018.8859 | 0.17104 | -403.006103 | -402.998386 | -402.997441 | -403.037739 | 31.855 |
InChI=1S/C9H12/c1-5-2-7-4-8-3-6(1)9(5,7)8/h5-8H,1-4H2/t5-,6+,7-,8+,9- | C1C2CC3CC4CC1C234 | 2.74553 | 2.00151 | 1.36002 | 0.4506 | 91.34 | -0.2008 | -0.0152 | 0.1856 | 995.0389 | 0.183006 | -349.790689 | -349.783068 | -349.782124 | -349.822503 | 31.336 |
InChI=1S/C8H10O/c1-2-9-7-4-6-3-5(1)8(6)7/h2,5-7H,1,3-4H2/t5-,6-,7+/m1/s1 | C1C2CC3OC4CC1C234 | 2.83041 | 1.9984 | 1.41781 | 1.9977 | 91.95 | -0.1386 | -0.0638 | 0.0747 | 942.7307 | 0.158927 | -385.748296 | -385.74118 | -385.740236 | -385.779365 | 29.845 |
InChI=1S/C7H9NO/c1-2-9-6-3-5-4-8(1)7(5)6/h2,5-6H,1,3-4H2/t5-,6-/m0/s1 | C1C2CN3CC4OC1C234 | 2.8946 | 2.08696 | 1.42818 | 2.148 | 88.57 | -0.1325 | -0.0539 | 0.0786 | 915.8811 | 0.14686 | -401.792449 | -401.785191 | -401.784247 | -401.823773 | 29.474 |
InChI=1S/C7H8O2/c1-2-8-5-3-6-7(5)4(1)9-6/h2,4-6H,1,3H2/t4-,5-,6+/m1/s1 | C1C2OC3CC4OC1C234 | 2.90067 | 2.05927 | 1.45675 | 2.3806 | 84.17 | -0.1575 | -0.0752 | 0.0823 | 892.5613 | 0.135006 | -421.679014 | -421.672181 | -421.671237 | -421.709861 | 28.307 |
InChI=1S/C8H10O/c1-4-2-8-3-5(6(1)8)7(8)9-4/h4-7H,1-3H2/t4-,5-,6-,7+,8+/m1/s1 | C1C2C3CC4CC13C2O4 | 3.12173 | 1.95772 | 1.91143 | 1.4371 | 78.33 | -0.235 | 0.0942 | 0.3291 | 846.5551 | 0.163548 | -385.826182 | -385.820415 | -385.81947 | -385.855796 | 26.177 |
InChI=1S/C9H12/c1-5-2-8-6-4-9(8,3-5)7(1)6/h5-8H,1-4H2/t5-,6+,7+,8-,9- | C1C2C3CC4CC2C13C4 | 3.01698 | 1.89549 | 1.84489 | 0.2864 | 85.74 | -0.2465 | 0.092 | 0.3384 | 895.6742 | 0.187833 | -349.901681 | -349.895706 | -349.894762 | -349.93142 | 27.489 |
InChI=1S/C8H10O/c1-4-2-7-5-3-8(7,9-4)6(1)5/h4-7H,1-3H2/t4-,5+,6+,7-,8+ | C1C2C3CC4CC2C13O4 | 3.09994 | 1.9658 | 1.89316 | 1.447 | 77.78 | -0.2476 | 0.0811 | 0.3287 | 849.7933 | 0.163634 | -385.814978 | -385.809206 | -385.808262 | -385.844608 | 26.226 |
InChI=1S/C7H8O2/c1-4-3-2-7(4)6(3)8-5(1)9-7/h3-6H,1-2H2/t3-,4-,5+,6+,7-/m1/s1 | C1C2C3CC4OC2C13O4 | 3.2299 | 2.02454 | 1.96007 | 1.7397 | 70.28 | -0.2505 | 0.071 | 0.3215 | 801.6841 | 0.139275 | -421.7415 | -421.735945 | -421.735001 | -421.770998 | 24.855 |
InChI=1S/C7H8O2/c1-3-5-7(1)2-4(8-5)9-6(3)7/h3-6H,1-2H2/t3-,4+,5-,6+,7- | C1C2C3OC4CC13C2O4 | 3.23767 | 2.02287 | 1.9819 | 2.1011 | 70.5 | -0.2508 | 0.0836 | 0.3344 | 798.0812 | 0.139644 | -421.754627 | -421.749139 | -421.748195 | -421.784075 | 24.583 |
InChI=1S/C7H9NO/c1-4-3-8-5-2-7(1,8)6(5)9-4/h4-6H,1-3H2/t4-,5-,6-,7+/m1/s1 | C1C2C3OC4CN2C13C4 | 3.17344 | 2.01595 | 1.96622 | 0.8088 | 75.03 | -0.2108 | 0.088 | 0.2988 | 817.6336 | 0.151201 | -401.859197 | -401.853493 | -401.852549 | -401.888757 | 25.714 |
InChI=1S/C8H11N/c1-5-2-7-8(3-5)4-9(7)6(1)8/h5-7H,1-4H2/t5-,6-,7+,8- | C1N2C3CC4CC2C13C4 | 3.08572 | 1.9131 | 1.87526 | 1.9005 | 81.97 | -0.2086 | 0.0824 | 0.291 | 871.4877 | 0.175911 | -365.922771 | -365.916841 | -365.915897 | -365.952493 | 26.965 |
InChI=1S/C7H9NO/c1-4-2-6-7(9-4)3-8(6)5(1)7/h4-6H,1-3H2/t4-,5-,6+,7+ | C1N2C3CC4CC2C13O4 | 3.17845 | 1.97751 | 1.91188 | 0.6916 | 74.29 | -0.2264 | 0.0641 | 0.2906 | 827.7783 | 0.151586 | -401.835917 | -401.830161 | -401.829217 | -401.865555 | 25.762 |
InChI=1S/C8H8O/c1-2-3-4(2)6-7-5(3)8(1,6)9-7/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,8- | C1C2C3C2C2C4OC12C34 | 3.51898 | 2.15095 | 1.87617 | 2.3177 | 73.27 | -0.2283 | 0.0744 | 0.3027 | 785.0566 | 0.139289 | -384.596376 | -384.59102 | -384.590076 | -384.625639 | 24.482 |
InChI=1S/C8H9N/c1-3-4-6-7-5(3)8(1,4)2-9(6)7/h3-7H,1-2H2/t3-,4+,5-,6+,7-,8-,9? | C1C2C3C4C5C2C13CN45 | 3.59419 | 2.11325 | 1.87425 | 1.5614 | 77.39 | -0.2346 | 0.0878 | 0.3224 | 802.5517 | 0.152397 | -364.732075 | -364.726719 | -364.725775 | -364.761334 | 24.517 |
InChI=1S/C9H10/c1-3-5-6(3)8-4-2-9(1,8)7(4)5/h3-8H,1-2H2/t3-,4+,5+,6-,7-,8+,9- | C1C2C3C4C5CC13C2C45 | 3.45974 | 2.11888 | 1.8445 | 0.2462 | 81.37 | -0.2499 | 0.1023 | 0.3523 | 825.843 | 0.164037 | -348.696763 | -348.691301 | -348.690357 | -348.726069 | 25.376 |
InChI=1S/C8H9N/c1-3-5-6-4-2-8(1,5)7(3)9(4)6/h3-7H,1-2H2/t3-,4+,5+,6+,7+,8-,9?/m1/s1 | C1C2C3C4C5CC13C2N45 | 3.53569 | 2.16998 | 1.87468 | 1.6747 | 77.35 | -0.2301 | 0.0938 | 0.3239 | 800.3447 | 0.152293 | -364.737867 | -364.732498 | -364.731554 | -364.767136 | 24.515 |
InChI=1S/C8H9N/c1-3-5-6-4-2-8(1,6)9(4)7(3)5/h3-7H,1-2H2/t3-,4+,5-,6-,7-,8-/m0/s1 | C1C2C3C4C5CC13N2C45 | 3.52243 | 2.18585 | 1.90252 | 1.4529 | 77.63 | -0.2229 | 0.0977 | 0.3206 | 796.9713 | 0.151939 | -364.733608 | -364.72822 | -364.727276 | -364.762857 | 24.82 |
InChI=1S/C8H8O/c1-2-5-3-4-6(2)8(1,5)9-7(3)4/h2-7H,1H2/t2-,3-,4+,5+,6-,7+,8- | C1C2C3C4C5OC13C2C45 | 3.56068 | 2.19551 | 1.92067 | 1.3774 | 73.24 | -0.2427 | 0.0904 | 0.3331 | 777.3913 | 0.139809 | -384.609506 | -384.604306 | -384.603362 | -384.638652 | 23.968 |
InChI=1S/C7H7NO/c1-2-4-3-5-6(8(2)4)7(1,3)9-5/h2-6H,1H2/t2-,3+,4-,5+,6-,7-,8?/m1/s1 | C1C2C3C4C5OC14C5N23 | 3.59483 | 2.19899 | 1.90423 | 1.6637 | 69.37 | -0.2254 | 0.0588 | 0.2842 | 760.7472 | 0.127406 | -400.633868 | -400.628599 | -400.627654 | -400.663098 | 23.658 |
InChI=1S/C7H7NO/c1-7-2-4-5(8(1)4)3(7)6(2)9-7/h2-6H,1H2/t2-,3+,4+,5-,6-,7+,8? | C1N2C3C2C2C4OC12C34 | 3.65648 | 2.14237 | 1.90439 | 1.2976 | 69.52 | -0.2393 | 0.0608 | 0.3002 | 762.6354 | 0.127495 | -400.629713 | -400.624444 | -400.6235 | -400.658942 | 23.697 |
InChI=1S/C7H8N2/c1-7-2-9-5(7)3-4(6(7)9)8(1)3/h3-6H,1-2H2/t3-,4+,5+,6-,7+,8? | C1N2C3C4C5C2C13CN45 | 3.67118 | 2.14314 | 1.89501 | 1.248 | 73.6 | -0.2233 | 0.072 | 0.2953 | 780.3553 | 0.140458 | -380.753918 | -380.748619 | -380.747675 | -380.783148 | 23.972 |
InChI=1S/C8H9N/c1-3-4-5(3)7-8(1)2-9(7)6(4)8/h3-7H,1-2H2/t3-,4+,5-,6-,7+,8- | C1N2C3C4C5CC13C2C45 | 3.52845 | 2.15131 | 1.86582 | 1.9576 | 77.4 | -0.2122 | 0.0881 | 0.3003 | 803.1904 | 0.152222 | -364.720374 | -364.714974 | -364.71403 | -364.74965 | 24.796 |
InChI=1S/C7H7NO/c1-7-5-2-3(4(2)9-7)6(7)8(1)5/h2-6H,1H2/t2-,3+,4-,5-,6+,7+ | C1N2C3C4C5OC13C2C45 | 3.64015 | 2.21764 | 1.93793 | 0.8626 | 69.48 | -0.2316 | 0.0742 | 0.3058 | 756.3557 | 0.127862 | -400.633052 | -400.627892 | -400.626948 | -400.662186 | 23.434 |