smiles_0 stringlengths 1 28 | smiles_1 stringlengths 1 59 | inchi_0 stringlengths 17 86 | inchi_1 stringlengths 18 87 | xyz stringlengths 95 915 | atomic_charges listlengths 3 29 | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | n_electrons int64 10 74 | n_heavy_atoms int64 1 9 | n_atom int64 3 29 | mu float64 0 29.6 | alpha float64 6.31 197 | R2 float64 19 3.37k | cv float64 6 47 | bandgap float64 0.02 0.62 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | zpe float64 0.02 0.27 | u0 float64 -714.57 -40.48 | u float64 -714.56 -40.48 | h float64 -714.56 -40.48 | u0_atom float64 -4.16 -0.34 | g float64 -714.6 -40.5 | g4mp2_hf298 float64 -335.08 241 | g4mp2_0k float64 -714.03 -40.43 | g4mp2_energy float64 -714.02 -40.42 | g4mp2_enthalpy float64 -714.02 -40.42 | g4mp2_free float64 -714.06 -40.45 | g4mp2_atom float64 -4.16 -0.35 | sol_acetone float64 -72.94 3.05 | sol_acn float64 -74.67 3.16 | sol_dmso float64 -73.21 4.2 | sol_ethanol float64 -82.92 3.67 | sol_water float64 -84.35 4.59 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CC1O | O[C@H]1C[C@H]1O | InChI=1S/C3H6O2/c4-2-1-3(2)5/h2-5H,1H2 | InChI=1S/C3H6O2/c4-2-1-3(2)5/h2-5H,1H2/t2-,3+
| 11
H6 C3 O2
O -0.216989 1.382328 -0.010655
C -0.042647 -0.010563 0.003595
C -0.445377 -0.788101 1.239420
C -1.338759 -0.770062 0.014541
O -2.519123 -0.035128 0.034935
H 0.311323 1.766662 0.695852
H 0.791507 -0.368046 -0.596983
H 0.107630 -1.688321 1.485853
H -0.797295 -0.211630 2.089183
H -1.422352 -1.675643 -0.578665
... | [
-0.426973,
0.052721,
-0.355302,
0.145915,
-0.431853,
0.296305,
0.09455000000000001,
0.114519,
0.11634499999999999,
0.10182899999999999,
0.291943
] | 7.51163 | 5.3853 | 3.80314 | 40 | 5 | 11 | 2.4925 | 38.43 | 370.2795 | 19.173 | 0.3011 | -0.2369 | 0.0642 | 0.090396 | -268.251114 | -268.245852 | -268.244908 | -1.580002 | -268.278934 | -60.460449 | -267.982849 | -267.97753 | -267.976586 | -268.010704 | -1.58271 | -6.4594 | -6.1895 | -5.7317 | -7.875 | -6.9012 |
C1C2CC1C2 | C1[C@H]2C[C@@H]1C2 | InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 | InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2/t4-,5+
| 13
H8 C5
C -0.044577 1.570424 0.011042
C 1.474090 1.229843 -0.006726
C 1.168299 0.144311 1.066374
C 0.039125 0.016209 0.002426
C 1.146212 0.154219 -1.082678
H -0.432979 2.036523 0.921254
H -0.452292 2.045729 -0.885916
H 2.307116 1.934408 -0.012140
H 1.873473 -0.688931 1.137331
H 0.872096 0.502003 2.056823
H -0.793935 -... | [
-0.201519,
-0.023804,
-0.201645,
-0.023804,
-0.201397,
0.086486,
0.086431,
0.066707,
0.086459,
0.086492,
0.066707,
0.086423,
0.086464
] | 7.20812 | 7.20681 | 6.22176 | 38 | 5 | 13 | 0.0002 | 49.82 | 328.2069 | 15.584 | 0.4056 | -0.2974 | 0.1082 | 0.116844 | -195.158734 | -195.154774 | -195.15383 | -1.92269 | -195.185188 | 47.112251 | -194.915347 | -194.911337 | -194.910393 | -194.941818 | -1.92758 | -3.8129 | -3.6026 | -2.2949 | -3.2991 | 0.4986 |
C1C2CC1O2 | C1[C@H]2C[C@@H]1O2 | InChI=1S/C4H6O/c1-3-2-4(1)5-3/h3-4H,1-2H2 | InChI=1S/C4H6O/c1-3-2-4(1)5-3/h3-4H,1-2H2/t3-,4+
| 11
H6 C4 O1
C -0.061780 1.593135 0.024718
C 1.432536 1.191090 0.013062
C 1.154347 0.137531 1.111873
C 0.059590 0.050406 0.021610
O 1.118426 0.164871 -1.009577
H -0.460810 2.080112 0.918550
H -0.430756 2.030281 -0.903679
H 2.316621 1.808654 -0.149035
H 1.851135 -0.700953 1.136198
H 0.868487 0.489053 2.106871
H -0.710672... | [
-0.208701,
0.0658,
-0.208701,
0.0658,
-0.310515,
0.094678,
0.108494,
0.094986,
0.108494,
0.094679,
0.094986
] | 7.76429 | 7.54763 | 6.46247 | 38 | 5 | 11 | 1.8725 | 42.39 | 298.4772 | 14.648 | 0.3346 | -0.2352 | 0.0994 | 0.092109 | -231.069318 | -231.065445 | -231.064501 | -1.616013 | -231.095721 | 27.193713 | -230.81163 | -230.807708 | -230.806763 | -230.838049 | -1.619771 | -5.3146 | -5.0542 | -4.3075 | -5.512 | -3.8394 |
C#CCC#C | C#CCC#C | InChI=1S/C5H4/c1-3-5-4-2/h1-2H,5H2 | InChI=1S/C5H4/c1-3-5-4-2/h1-2H,5H2
| 9
H4 C5
C -0.047865 -1.224946 -0.004058
C -0.007499 -0.025409 0.001980
C 0.025358 1.438030 0.009530
C 1.379534 1.993824 -0.000432
C 2.484608 2.462118 -0.008470
H -0.078240 -2.286330 -0.009438
H -0.530398 1.818735 -0.858348
H -0.513664 1.809329 0.891916
H 3.464407 2.871303 -0.015594 | [
-0.442494,
0.31651599999999996,
-0.481697,
0.31653899999999996,
-0.442517,
0.202461,
0.16436399999999998,
0.16436499999999998,
0.202463
] | 19.32586 | 2.84998 | 2.52198 | 34 | 5 | 9 | 0.4777 | 45.22 | 470.3666 | 19.399 | 0.2978 | -0.2633 | 0.0345 | 0.065276 | -192.736096 | -192.730524 | -192.72958 | -1.501144 | -192.764175 | 107.842783 | -192.489131 | -192.483506 | -192.482562 | -192.517249 | -1.50974 | -5.13 | -5.3501 | -3.2078 | -3.9562 | -1.2524 |
C#CCC#N | C#CCC#N | InChI=1S/C4H3N/c1-2-3-4-5/h1H,3H2 | InChI=1S/C4H3N/c1-2-3-4-5/h1H,3H2
| 8
H3 C4 N1
C -0.021673 -1.216217 -0.004250
C 0.001167 -0.017173 0.001972
C 0.011689 1.443291 0.009717
C 1.366350 2.010540 -0.000175
N 2.424183 2.472476 -0.007810
H -0.037182 -2.278418 -0.009808
H -0.530803 1.833029 -0.861017
H -0.514024 1.823593 0.894794 | [
-0.416692,
0.30789099999999997,
-0.46307099999999995,
0.279392,
-0.295728,
0.215187,
0.18651,
0.18651
] | 20.01906 | 2.89728 | 2.57099 | 34 | 5 | 8 | 3.5925 | 40.56 | 448.7393 | 17.258 | 0.3022 | -0.2911 | 0.0111 | 0.05503 | -208.842347 | -208.837159 | -208.836215 | -1.370579 | -208.87023 | 83.195746 | -208.591073 | -208.585841 | -208.584897 | -208.618989 | -1.375154 | -7.1033 | -7.2943 | -5.6276 | -5.8982 | -3.6406 |
N#CCC#N | N#CCC#N | InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 | InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
| 7
H2 C3 N2
N -0.058854 -1.170852 -0.003722
C -0.012817 -0.018101 0.002177
C 0.012024 1.447236 0.009724
C 1.370945 1.995987 -0.000301
N 2.430245 2.452945 -0.007955
H -0.534210 1.821409 -0.864074
H -0.517425 1.812031 0.897701 | [
-0.274781,
0.28779000000000005,
-0.445447,
0.287833,
-0.27480099999999996,
0.209706,
0.209699
] | 21.0592 | 2.92609 | 2.61064 | 34 | 5 | 7 | 3.6958 | 36.12 | 429.0927 | 15.259 | 0.3344 | -0.3494 | -0.0151 | 0.044642 | -224.94466 | -224.939832 | -224.938888 | -1.236076 | -224.972334 | 60.857942 | -224.689359 | -224.684495 | -224.683551 | -224.717063 | -1.236912 | -9.5244 | -9.7257 | -8.547 | -8.3027 | -6.539 |
O=CCC#C | O=CCC#C | InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 | InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
| 9
H4 C4 O1
O 0.022882 -0.128390 0.036752
C 0.039015 1.048867 -0.194733
C 1.308117 1.904723 -0.128779
C 1.329241 2.944972 -1.144937
C 1.299679 3.785385 -2.002945
H -0.880683 1.613506 -0.459420
H 1.330229 2.357536 0.874266
H 2.174526 1.239095 -0.195576
H 1.292042 4.533414 -2.756776 | [
-0.22622799999999998,
0.16764,
-0.40923099999999996,
0.278657,
-0.435145,
0.098507,
0.159964,
0.159469,
0.206366
] | 24.42532 | 2.5579 | 2.40769 | 36 | 5 | 9 | 2.0711 | 41.41 | 483.1343 | 18.303 | 0.2245 | -0.2583 | -0.0337 | 0.065029 | -229.918003 | -229.912379 | -229.911435 | -1.465244 | -229.946855 | 22.163393 | -229.65587 | -229.650201 | -229.649257 | -229.684764 | -1.468199 | -5.9288 | -5.7124 | -4.9282 | -4.4418 | -2.6716 |
O=CCC#N | O=CCC#N | InChI=1S/C3H3NO/c4-2-1-3-5/h3H,1H2 | InChI=1S/C3H3NO/c4-2-1-3-5/h3H,1H2
| 8
H3 C3 N1 O1
O 0.004238 -0.105709 0.107840
C 0.025046 1.053635 -0.192202
C 1.312305 1.892399 -0.148068
C 1.338852 2.934170 -1.166818
N 1.321624 3.748183 -1.986259
H -0.885160 1.610261 -0.496084
H 1.361811 2.361033 0.844662
H 2.173435 1.224743 -0.238054 | [
-0.213342,
0.169116,
-0.403317,
0.24593,
-0.28468299999999996,
0.11794099999999999,
0.184933,
0.183422
] | 26.22693 | 2.56863 | 2.42417 | 36 | 5 | 8 | 2.172 | 36.79 | 464.3999 | 16.279 | 0.23 | -0.2868 | -0.0568 | 0.054694 | -246.023231 | -246.017964 | -246.017019 | -1.333656 | -246.051902 | -1.847978 | -245.756827 | -245.751523 | -245.750579 | -245.785538 | -1.332628 | -8.6181 | -8.4062 | -8.1149 | -6.9632 | -5.656 |
N=CNC=O | N=CNC=O | InChI=1S/C2H4N2O/c3-1-4-2-5/h1-2H,(H2,3,4,5) | InChI=1S/C2H4N2O/c3-1-4-2-5/h1-2H,(H2,3,4,5)
| 9
H4 C2 N2 O1
N 0.189206 1.341475 0.007216
C 0.056592 0.082890 0.002248
N -1.174945 -0.574008 0.009899
C -2.457033 -0.041863 0.024748
O -2.755642 1.120171 0.034011
H 1.179300 1.582277 -0.000398
H 0.876278 -0.647070 -0.008693
H -1.129884 -1.581475 0.004039
H -3.202232 -0.864794 0.027085 | [
-0.389771,
0.089917,
-0.283316,
0.171262,
-0.253698,
0.232089,
0.09821099999999999,
0.256216,
0.07908799999999999
] | 11.16406 | 4.28269 | 3.09529 | 38 | 5 | 9 | 5.0884 | 38.8 | 391.0845 | 16.694 | 0.2276 | -0.2491 | -0.0216 | 0.068192 | -263.280728 | -263.275534 | -263.27459 | -1.353791 | -263.308973 | -15.123089 | -263.006484 | -263.001247 | -263.000303 | -263.034768 | -1.341569 | -13.0938 | -13.0833 | -12.8599 | -12.5395 | -12.0766 |
N=COC=O | [NH][CH]OC=O | InChI=1S/C2H3NO2/c3-1-5-2-4/h1-3H | InChI=1S/C2H3NO2/c3-1-5-2-4/h1-3H
| 8
H3 C2 N1 O2
N -0.094564 1.293149 0.010182
C -0.018706 0.040532 0.002357
O -1.175961 -0.691439 0.009416
C -1.077368 -2.051896 0.001395
O -2.036385 -2.753847 0.006852
H 0.837443 1.704232 0.003544
H 0.887561 -0.575898 -0.009808
H -0.031121 -2.408011 -0.010420 | [
-0.40691299999999997,
0.138479,
-0.133011,
0.191819,
-0.24744000000000002,
0.24562499999999998,
0.11358499999999999,
0.097856
] | 46.2984 | 2.58674 | 2.44986 | 38 | 5 | 8 | 4.2338 | 35.69 | 460.7073 | 15.704 | 0.2636 | -0.2934 | -0.0298 | 0.055229 | -283.156647 | -283.151564 | -283.15062 | -1.249265 | -283.184645 | -56.047752 | -282.873168 | -282.868045 | -282.867101 | -282.901209 | -1.240689 | -8.1487 | -7.9589 | -7.9685 | -6.6757 | -7.7343 |
O=CNC=O | O=CNC=O | InChI=1S/C2H3NO2/c4-1-3-2-5/h1-2H,(H,3,4,5) | InChI=1S/C2H3NO2/c4-1-3-2-5/h1-2H,(H,3,4,5)
| 8
H3 C2 N1 O2
O -0.299355 -0.006018 0.004172
C -0.102173 1.175446 0.008261
N 1.144794 1.803896 0.000385
C 2.408340 1.209603 -0.013963
O 2.637486 0.033941 -0.022144
H -0.911060 1.934071 0.019314
H 1.131091 2.814446 0.005710
H 3.196362 1.989953 -0.016767 | [
-0.242028,
0.17380199999999998,
-0.307323,
0.17380199999999998,
-0.242028,
0.091308,
0.26116,
0.091308
] | 11.40917 | 4.38216 | 3.16609 | 38 | 5 | 8 | 5.2904 | 34.31 | 372.7845 | 15.692 | 0.2191 | -0.2608 | -0.0416 | 0.055704 | -283.179781 | -283.17476 | -283.173816 | -1.272399 | -283.207861 | -69.422479 | -282.894419 | -282.889358 | -282.888413 | -282.922539 | -1.26194 | -10.8316 | -10.5369 | -10.9651 | -10.1349 | -10.3858 |
CC#CC#C | CC#CC#C | InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3 | InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3
| 9
H4 C5
C -0.017945 1.472171 0.010169
C 0.002003 0.021034 0.001880
C 0.018455 -1.188566 -0.004752
C 0.036686 -2.549294 -0.012124
C 0.052908 -3.756802 -0.018544
H 0.998491 1.881412 0.002754
H -0.542767 1.865210 -0.867759
H -0.525870 1.855222 0.902327
H 0.067115 -4.818183 -0.024150 | [
-0.519145,
0.37731899999999996,
-0.27558099999999996,
0.294167,
-0.543351,
0.15909199999999998,
0.15909199999999998,
0.159102,
0.189307
] | 160.02654 | 2.04896 | 2.04896 | 34 | 5 | 9 | 1.1881 | 54.54 | 576.5936 | 19.382 | 0.2335 | -0.242 | -0.0085 | 0.065688 | -192.762455 | -192.756657 | -192.755713 | -1.527503 | -192.790147 | 98.636599 | -192.504028 | -192.49818 | -192.497236 | -192.531763 | -1.524637 | -4.4544 | -4.5969 | -2.4873 | -3.2651 | -0.3342 |
CC#CC#N | CC#CC#N | InChI=1S/C4H3N/c1-2-3-4-5/h1H3 | InChI=1S/C4H3N/c1-2-3-4-5/h1H3
| 8
H3 C4 N1
C -0.017901 1.469578 0.010142
C 0.002070 0.020202 0.001956
C 0.018495 -1.187297 -0.004620
C 0.036659 -2.552162 -0.012018
N 0.052022 -3.713826 -0.018207
H 1.000081 1.873134 0.002624
H -0.543392 1.856778 -0.869145
H -0.526497 1.846888 0.903536 | [
-0.509799,
0.10409099999999999,
0.009204,
0.217449,
-0.338454,
0.17249799999999998,
0.172502,
0.172509
] | 159.56146 | 2.07623 | 2.07623 | 34 | 5 | 8 | 5.1545 | 47.82 | 553.2094 | 17.054 | 0.2494 | -0.2871 | -0.0377 | 0.055566 | -208.863267 | -208.85788 | -208.856936 | -1.391499 | -208.890804 | 76.789507 | -208.601483 | -208.596056 | -208.595111 | -208.629057 | -1.385564 | -5.4858 | -5.5546 | -3.9175 | -4.21 | -1.6762 |
CC#CC=O | CC#CC=O | InChI=1S/C4H4O/c1-2-3-4-5/h4H,1H3 | InChI=1S/C4H4O/c1-2-3-4-5/h4H,1H3
| 9
H4 C4 O1
C -0.000465 1.474719 0.010077
C -0.003523 0.023016 0.002308
C -0.024673 -1.184384 -0.003979
C -0.005010 -2.623570 -0.012034
O -0.990634 -3.325382 -0.002986
H 1.018318 1.875070 0.004683
H -0.525967 1.866369 -0.867658
H -0.513102 1.857065 0.899431
H 1.013862 -3.062301 -0.027691 | [
-0.500873,
0.105016,
0.008505,
0.024925,
-0.228791,
0.160571,
0.16711299999999998,
0.167092,
0.096442
] | 43.05987 | 2.11932 | 2.04564 | 36 | 5 | 9 | 3.783 | 45.67 | 568.7849 | 18.156 | 0.2051 | -0.2642 | -0.0592 | 0.065532 | -229.928448 | -229.922366 | -229.921422 | -1.475689 | -229.958956 | 19.985309 | -229.659799 | -229.653679 | -229.652735 | -229.690359 | -1.472128 | -6.0106 | -5.7443 | -4.9997 | -4.6207 | -2.7359 |
CC#CCO | CC#CCO | InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3 | InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
| 11
H6 C4 O1
C -0.013251 1.454209 -0.009391
C -0.018842 -0.000545 0.027308
C -0.030975 -1.203358 0.054534
C -0.022406 -2.659470 0.097152
O -1.257122 -3.162734 -0.402576
H 0.795653 1.835901 -0.642039
H -0.957115 1.837873 -0.412015
H 0.116542 1.879737 0.991776
H 0.827311 -3.033558 -0.497626
H 0.148638 -2.989764 1.135118
H... | [
-0.49574799999999997,
0.056690000000000004,
0.09925,
-0.21212699999999998,
-0.409854,
0.147447,
0.15334599999999998,
0.147447,
0.112832,
0.112832,
0.287884
] | 25.23558 | 2.07322 | 1.96278 | 38 | 5 | 11 | 1.2486 | 46.92 | 613.8892 | 20.884 | 0.2789 | -0.2421 | 0.0368 | 0.089036 | -231.111403 | -231.104707 | -231.103763 | -1.658098 | -231.142502 | 3.836573 | -230.851672 | -230.844929 | -230.843984 | -230.88283 | -1.659813 | -6.895 | -6.8712 | -5.5391 | -7.6081 | -5.5365 |
CCC#CC | CCC#CC | InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3 | InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3
| 13
H8 C5
C -0.173055 1.533840 0.045283
C 0.151451 0.031608 -0.047054
C 0.805653 -0.487809 1.149924
C 1.344308 -0.893034 2.147861
C 1.996231 -1.393330 3.350194
H 0.738716 2.119533 0.191188
H -0.661121 1.877662 -0.871798
H -0.840404 1.735610 0.887651
H -0.773590 -0.530124 -0.231576
H 0.790237 -0.149918 -0.921291
H 1.4097... | [
-0.362774,
-0.309147,
0.079901,
0.039404999999999996,
-0.494537,
0.126138,
0.11137000000000001,
0.126138,
0.124785,
0.124786,
0.144596,
0.144593,
0.14474499999999998
] | 20.50649 | 2.07478 | 1.95249 | 38 | 5 | 13 | 0.078 | 53.93 | 652.4812 | 22.115 | 0.3033 | -0.2401 | 0.0631 | 0.112761 | -195.196751 | -195.18988 | -195.188936 | -1.960707 | -195.228146 | 30.724853 | -194.944375 | -194.93745 | -194.936506 | -194.975829 | -1.956608 | -4.6057 | -4.5137 | -2.7782 | -3.8879 | 0.0013 |
COC=NC | COC=NC | InChI=1S/C3H7NO/c1-4-3-5-2/h3H,1-2H3 | InChI=1S/C3H7NO/c1-4-3-5-2/h3H,1-2H3
| 12
H7 C3 N1 O1
C -0.042716 1.378372 -0.041367
O -0.002566 -0.007501 0.271988
C -1.154190 -0.680935 0.075670
N -1.228807 -1.911371 0.320942
C -2.499612 -2.561970 0.084226
H 0.952860 1.770342 0.169992
H -0.275694 1.546060 -1.100216
H -0.775514 1.910932 0.577462
H -1.984273 -0.063461 -0.305576
H -2.858948 -3.017616 1.0141... | [
-0.24800699999999998,
-0.19084199999999998,
0.13827599999999998,
-0.201018,
-0.31396199999999996,
0.14614000000000002,
0.125916,
0.125913,
0.06808,
0.127772,
0.09396,
0.127772
] | 27.37372 | 2.3551 | 2.22921 | 40 | 5 | 12 | 2.9091 | 46.78 | 567.546 | 20.343 | 0.2732 | -0.2481 | 0.0251 | 0.10111 | -248.395289 | -248.388824 | -248.38788 | -1.704622 | -248.425185 | -22.958847 | -248.122731 | -248.116202 | -248.115258 | -248.152798 | -1.690156 | -5.3059 | -5.2449 | -4.0602 | -5.4293 | -5.9668 |
CCCC#C | CCCC#C | InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 | InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
| 13
H8 C5
C -0.026455 1.554797 -0.001986
C 0.000710 0.025392 0.000803
C 0.736606 -0.544273 1.231339
C 0.773629 -2.001300 1.253489
C 0.789700 -3.203350 1.245447
H 0.987374 1.970494 -0.012137
H -0.552194 1.938705 -0.881264
H -0.534756 1.945097 0.886867
H -1.020365 -0.371410 -0.014688
H 0.489984 -0.346201 -0.906291
H 1.762... | [
-0.382,
-0.156724,
-0.32953299999999996,
0.29089499999999996,
-0.44040399999999996,
0.11627000000000001,
0.11614000000000001,
0.11627000000000001,
0.110967,
0.110966,
0.127408,
0.127379,
0.19236799999999998
] | 23.52902 | 2.22059 | 2.10822 | 38 | 5 | 13 | 0.7752 | 51.47 | 593.0141 | 22.023 | 0.3169 | -0.2586 | 0.0583 | 0.112736 | -195.186228 | -195.179881 | -195.178937 | -1.950184 | -195.215412 | 34.400174 | -194.937988 | -194.931586 | -194.930642 | -194.967213 | -1.950221 | -4.2439 | -4.1909 | -2.4076 | -3.5045 | 0.1729 |
CCCC#N | CCCC#N | InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 | InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
| 12
H7 C4 N1
C -0.003819 1.548694 0.010345
C 0.004748 0.019374 0.002205
C -1.424153 -0.561599 0.012717
C -1.440765 -2.022619 0.004794
N -1.433961 -3.178200 -0.001356
H 1.015838 1.943718 0.002683
H -0.523364 1.948773 -0.867192
H -0.506461 1.939437 0.901821
H 0.532105 -0.352886 -0.882359
H 0.548856 -0.362163 0.872560
H -1... | [
-0.386527,
-0.164289,
-0.318916,
0.254497,
-0.304457,
0.126047,
0.122042,
0.122041,
0.12392099999999999,
0.12392099999999999,
0.150864,
0.150856
] | 23.89209 | 2.25168 | 2.1394 | 38 | 5 | 12 | 4.0641 | 46.62 | 569.5065 | 19.863 | 0.355 | -0.3185 | 0.0365 | 0.102603 | -211.295163 | -211.289209 | -211.288265 | -1.822303 | -211.324151 | 8.038782 | -211.042658 | -211.036653 | -211.035709 | -211.071685 | -1.818363 | -6.7612 | -6.6938 | -5.3867 | -6.0153 | -2.833 |
CNCC#N | CNCC#N | InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3 | InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3
| 11
H6 C3 N2
C -0.035226 1.467085 0.014830
N 0.044948 0.011683 -0.017594
C 0.696935 -0.531594 1.166300
C 0.719681 -1.996790 1.134783
N 0.717567 -3.151631 1.123937
H 0.975149 1.888876 -0.031147
H -0.582457 1.815858 -0.864351
H -0.527940 1.873868 0.915702
H -0.883384 -0.387825 -0.103575
H 1.733476 -0.171281 1.193767
H 0.2... | [
-0.31382699999999997,
-0.279569,
-0.256028,
0.257441,
-0.296498,
0.130999,
0.13275199999999998,
0.102186,
0.23568399999999998,
0.157114,
0.129746
] | 27.0505 | 2.37302 | 2.25333 | 38 | 5 | 11 | 4.1469 | 43.52 | 535.2152 | 19.026 | 0.2698 | -0.249 | 0.0208 | 0.091346 | -227.324775 | -227.318937 | -227.317993 | -1.615099 | -227.353619 | 31.197263 | -227.068683 | -227.0628 | -227.061856 | -227.097567 | -1.60786 | -7.3577 | -7.4271 | -6.0558 | -7.2176 | -6.57 |
COCC#C | COCC#C | InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3 | InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3
| 11
H6 C4 O1
C -0.009929 1.401001 0.001534
O -0.016111 -0.007617 0.034823
C 0.626966 -0.565713 -1.093177
C 0.599376 -2.020505 -1.017069
C 0.591653 -3.220607 -0.980900
H 1.014650 1.806277 -0.003838
H -0.537661 1.792365 -0.882989
H -0.522771 1.746783 0.901487
H 0.132789 -0.233829 -2.023154
H 1.673107 -0.217564 -1.153059
H... | [
-0.219652,
-0.22716899999999998,
-0.198173,
0.281453,
-0.41585099999999997,
0.105852,
0.10583000000000001,
0.133235,
0.11697,
0.11694399999999999,
0.20056000000000002
] | 29.26507 | 2.42505 | 2.30445 | 38 | 5 | 11 | 1.3623 | 45.04 | 532.4302 | 20.194 | 0.2889 | -0.2565 | 0.0324 | 0.088734 | -231.092208 | -231.086089 | -231.085144 | -1.638903 | -231.121215 | 17.208162 | -230.829776 | -230.823616 | -230.822672 | -230.85881 | -1.637917 | -4.312 | -4.2553 | -2.8261 | -3.7893 | -1.8178 |
COCC#N | COCC#N | InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 | InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
| 10
H5 C3 N1 O1
C -0.012992 1.389275 0.010507
O -0.006506 -0.024047 -0.011073
C 0.658279 -0.565053 1.100643
C 0.632189 -2.028653 1.016776
N 0.629651 -3.182416 0.981071
H 1.008023 1.799809 -0.008446
H -0.546194 1.716625 -0.883497
H -0.529513 1.778954 0.900861
H 1.709962 -0.235677 1.146667
H 0.182832 -0.260039 2.048046 | [
-0.230532,
-0.22072499999999998,
-0.178317,
0.265217,
-0.290477,
0.115396,
0.14510499999999998,
0.11537499999999999,
0.139463,
0.139493
] | 29.69812 | 2.46416 | 2.34273 | 38 | 5 | 10 | 4.5445 | 40.22 | 509.5881 | 18.14 | 0.2939 | -0.2859 | 0.008 | 0.078474 | -247.198 | -247.192237 | -247.191293 | -1.507879 | -247.226866 | -7.258152 | -246.931453 | -246.925662 | -246.924718 | -246.960331 | -1.503066 | -6.2172 | -6.1243 | -5.17 | -5.4491 | -3.8188 |
OCCC#C | OCCC#C | InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 | InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
| 11
H6 C4 O1
O -0.075870 1.438415 0.010257
C 0.034885 0.025830 0.001692
C -1.393215 -0.531395 0.012392
C -1.421895 -1.987201 0.005034
C -1.417322 -3.189002 -0.001424
H 0.810274 1.811230 0.003794
H 0.561469 -0.338004 -0.892998
H 0.578434 -0.347425 0.882243
H -1.910587 -0.143335 0.897898
H -1.927337 -0.134099 -0.858967
H ... | [
-0.415367,
-0.066051,
-0.319679,
0.287164,
-0.45217,
0.289994,
0.100335,
0.100335,
0.139955,
0.139957,
0.19552599999999998
] | 26.63096 | 2.28907 | 2.16465 | 38 | 5 | 11 | 1.3892 | 44.05 | 542.7424 | 20.716 | 0.3174 | -0.2624 | 0.0549 | 0.089329 | -231.10631 | -231.100171 | -231.099227 | -1.653005 | -231.135302 | 3.953917 | -230.850926 | -230.844733 | -230.843789 | -230.879965 | -1.659067 | -5.8179 | -5.7862 | -4.397 | -6.4969 | -4.4771 |
OCCC#N | OCCC#N | InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2 | InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
| 10
H5 C3 N1 O1
O -0.079524 1.430664 0.010430
C 0.043089 0.022376 0.001647
C -1.389138 -0.527695 0.012415
C -1.420454 -1.986258 0.004664
N -1.425384 -3.141582 -0.001633
H 0.802632 1.813432 0.004930
H 0.568145 -0.341290 -0.893465
H 0.585210 -0.350913 0.882506
H -1.910751 -0.155894 0.900534
H -1.927737 -0.146144 -0.861322 | [
-0.414267,
-0.067115,
-0.311728,
0.24534299999999998,
-0.301678,
0.296382,
0.11316799999999999,
0.11317,
0.163357,
0.16336699999999998
] | 27.12022 | 2.32375 | 2.19911 | 38 | 5 | 10 | 3.7158 | 39.41 | 519.4529 | 18.636 | 0.3237 | -0.2914 | 0.0323 | 0.079045 | -247.21445 | -247.20867 | -247.207726 | -1.524329 | -247.243281 | -21.829539 | -246.954701 | -246.94888 | -246.947936 | -246.983568 | -1.526314 | -8.0592 | -8.0113 | -7.0796 | -8.6757 | -7.0959 |
CCCC=O | CCCC=O | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
| 13
H8 C4 O1
C 0.011252 1.562575 -0.108032
C -0.017215 0.033098 -0.159676
C -1.377907 -0.549533 0.262177
C -1.357274 -2.059345 0.308242
O -2.101443 -2.783654 -0.300846
H 0.986761 1.949178 -0.418086
H -0.745907 1.994984 -0.770614
H -0.187570 1.927727 0.905480
H 0.219772 -0.307674 -1.174767
H 0.767960 -0.372604 0.491388
H... | [
-0.37606599999999996,
-0.175005,
-0.252281,
0.15954000000000002,
-0.23710299999999998,
0.11858,
0.121987,
0.117751,
0.113989,
0.10430099999999999,
0.11621899999999999,
0.120489,
0.06759899999999999
] | 20.60318 | 2.12564 | 2.08237 | 40 | 5 | 13 | 2.7552 | 47.03 | 599.5103 | 20.766 | 0.2292 | -0.2487 | -0.0195 | 0.112697 | -232.36363 | -232.357283 | -232.356339 | -1.909779 | -232.39356 | -48.826912 | -232.100778 | -232.094373 | -232.093429 | -232.13078 | -1.904731 | -5.3891 | -4.9289 | -4.4753 | -4.6611 | -2.0448 |
CCNC=O | CCNC=O | InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5) | InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)
| 12
H7 C3 N1 O1
C -0.040978 1.441511 -0.215710
C 0.037935 0.027853 0.363413
N -1.261516 -0.623366 0.444065
C -1.609859 -1.692874 -0.320390
O -0.891003 -2.248394 -1.123920
H 0.954520 1.895165 -0.249505
H -0.446007 1.422273 -1.231444
H -0.681347 2.088194 0.394493
H 0.654974 -0.615046 -0.267674
H 0.493371 0.051313 1.361139... | [
-0.372339,
-0.139671,
-0.26762,
0.156741,
-0.32206199999999996,
0.122336,
0.134406,
0.111244,
0.152725,
0.10888099999999999,
0.24428699999999998,
0.071072
] | 12.29542 | 2.95298 | 2.69965 | 40 | 5 | 12 | 3.694 | 43.88 | 490.704 | 19.864 | 0.2834 | -0.2499 | 0.0335 | 0.102695 | -248.436061 | -248.429994 | -248.429049 | -1.745394 | -248.466001 | -50.931316 | -248.166894 | -248.160777 | -248.159833 | -248.196883 | -1.734319 | -6.9704 | -6.7207 | -6.0899 | -7.329 | -5.9972 |
CCOC=O | CCOC=O | InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 | InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
| 11
H6 C3 O2
C -0.046972 1.356938 0.156227
C 0.253723 -0.066277 -0.286559
O 1.165980 -0.694976 0.626005
C 0.688243 -1.648041 1.445153
O 1.362173 -2.200820 2.261157
H 0.877839 1.931456 0.254340
H -0.686790 1.852205 -0.580857
H -0.561701 1.366472 1.121597
H -0.665570 -0.661674 -0.359900
H 0.742210 -0.082135 -1.265028
H -0... | [
-0.37377099999999996,
-0.06608599999999999,
-0.172558,
0.175179,
-0.27469299999999996,
0.14209000000000002,
0.125239,
0.13047599999999998,
0.111979,
0.128419,
0.073726
] | 18.87188 | 2.54729 | 2.47133 | 40 | 5 | 11 | 4.0425 | 40.48 | 510.9124 | 18.727 | 0.2868 | -0.2778 | 0.0091 | 0.089832 | -268.307873 | -268.301991 | -268.301047 | -1.636761 | -268.337439 | -88.729101 | -268.028518 | -268.022591 | -268.021646 | -268.058128 | -1.628379 | -6.1466 | -5.7122 | -5.6017 | -5.2152 | -3.9451 |
COCC=O | COCC=O | InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3 | InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3
| 11
H6 C3 O2
C 0.093480 1.411013 0.058658
O 0.066978 0.002014 0.046431
C 0.449983 -0.548391 -1.185484
C 0.380765 -2.061584 -1.071035
O 0.651452 -2.811369 -1.970385
H 1.103497 1.800055 -0.143315
H -0.594889 1.836730 -0.687794
H -0.218806 1.733484 1.054476
H -0.209796 -0.224343 -2.009201
H 1.477719 -0.260758 -1.468166
H 0... | [
-0.22819599999999998,
-0.231015,
-0.140092,
0.13972299999999999,
-0.236536,
0.110758,
0.11076799999999999,
0.134629,
0.121137,
0.121116,
0.09770899999999999
] | 29.05433 | 2.28555 | 2.17705 | 40 | 5 | 11 | 2.7959 | 40.04 | 546.3932 | 19.186 | 0.2295 | -0.2577 | -0.0282 | 0.088447 | -268.27324 | -268.267033 | -268.266088 | -1.602128 | -268.30312 | -68.342589 | -267.996361 | -267.990106 | -267.989162 | -268.026287 | -1.596222 | -4.684 | -4.1721 | -4.07 | -3.8892 | -2.7479 |
OCCC=O | OCCC=O | InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 | InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2
| 11
H6 C3 O2
O 0.152501 1.405892 -0.217686
C 0.098858 0.009278 -0.000417
C -1.345806 -0.515124 0.103398
C -1.395901 -2.025010 0.104346
O -1.798969 -2.701831 1.014799
H -0.194513 1.842748 0.566748
H 0.598414 -0.444766 -0.863283
H 0.665374 -0.284727 0.895726
H -1.835056 -0.146131 1.010384
H -1.895661 -0.147469 -0.772957
H... | [
-0.40942399999999995,
-0.063001,
-0.282369,
0.152136,
-0.23142000000000001,
0.28704399999999997,
0.119962,
0.107499,
0.11484799999999999,
0.128801,
0.07592399999999999
] | 22.23659 | 2.16652 | 2.13287 | 40 | 5 | 11 | 1.4229 | 39.92 | 550.4469 | 19.422 | 0.225 | -0.2536 | -0.0285 | 0.089449 | -268.282665 | -268.276602 | -268.275658 | -1.611553 | -268.312338 | -78.13675 | -268.011833 | -268.005709 | -268.004765 | -268.041606 | -1.611694 | -7.558 | -7.133 | -7.1169 | -8.1504 | -7.3035 |
CCCCC | CCCCC | InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 | InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
| 17
H12 C5
C -0.040693 1.566638 0.048714
C 0.001692 0.036912 0.001968
C 0.710064 -0.509588 -1.242217
C 0.758412 -2.040245 -1.298786
C 1.467781 -2.575545 -2.545500
H 0.969830 1.990520 0.048876
H -0.567859 1.974470 -0.821121
H -0.552482 1.927270 0.946618
H 0.504964 -0.343934 0.900712
H -1.021666 -0.359901 0.038541
H 0.207... | [
-0.378835,
-0.160902,
-0.136812,
-0.160902,
-0.378835,
0.112325,
0.11231899999999999,
0.109431,
0.092587,
0.09259,
0.088892,
0.08889000000000001,
0.09258899999999999,
0.09258799999999999,
0.11232199999999999,
0.11232199999999999,
0.109431
] | 17.04187 | 1.92713 | 1.82903 | 42 | 5 | 17 | 0.0603 | 56.8 | 721.0614 | 24.552 | 0.403 | -0.3105 | 0.0925 | 0.160138 | -197.629416 | -197.622321 | -197.621376 | -2.39228 | -197.659721 | -34.949823 | -197.380314 | -197.373144 | -197.3722 | -197.41072 | -2.384171 | -2.63 | -2.2892 | -0.8487 | -2.3033 | 2.3558 |
CCCCO | CCCCO | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
| 15
H10 C4 O1
C -0.011647 1.543834 0.010495
C -0.015139 0.012665 0.002279
C -1.427388 -0.579912 0.012584
C -1.436374 -2.102285 0.004457
O -2.788908 -2.535944 0.015022
H 1.008019 1.941425 0.002889
H -0.532901 1.944648 -0.865801
H -0.516012 1.935131 0.900862
H 0.526625 -0.348947 -0.881924
H 0.543388 -0.358396 0.872018
H -... | [
-0.37673599999999996,
-0.16641699999999998,
-0.144782,
-0.071215,
-0.42232000000000003,
0.11014299999999999,
0.115128,
0.115127,
0.094456,
0.094455,
0.102586,
0.102587,
0.081468,
0.081469,
0.284051
] | 18.74523 | 1.96959 | 1.86471 | 42 | 5 | 15 | 1.3815 | 49.63 | 669.0122 | 23.274 | 0.3428 | -0.2615 | 0.0813 | 0.136722 | -233.549368 | -233.542485 | -233.54154 | -2.094971 | -233.579515 | -65.431847 | -233.293307 | -233.286349 | -233.285405 | -233.323553 | -2.093072 | -4.777 | -4.4803 | -3.452 | -5.9984 | -3.1162 |
CCCOC | CCCOC | InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 | InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3
| 15
H10 C4 O1
C -0.033136 1.520052 -0.013213
C 0.019266 -0.009019 0.029017
C 0.750641 -0.533128 1.257065
O 0.754004 -1.943623 1.218544
C 1.410862 -2.520288 2.319153
H 0.972687 1.954135 -0.034138
H -0.563619 1.870784 -0.903105
H -0.550389 1.926697 0.862946
H -0.994702 -0.425125 0.024838
H 0.519619 -0.397806 -0.865291
H 1... | [
-0.382206,
-0.180276,
-0.027406999999999997,
-0.229347,
-0.226844,
0.115591,
0.1169,
0.115576,
0.106357,
0.10636899999999999,
0.079828,
0.079828,
0.100533,
0.100535,
0.12456199999999999
] | 20.12848 | 2.11047 | 2.00594 | 42 | 5 | 15 | 0.9755 | 50.27 | 647.6919 | 22.785 | 0.3426 | -0.25 | 0.0926 | 0.136321 | -233.542445 | -233.535569 | -233.534624 | -2.088048 | -233.572603 | -56.555732 | -233.279139 | -233.272207 | -233.271263 | -233.309359 | -2.078904 | -2.8616 | -2.5132 | -1.418 | -3.0042 | -0.0159 |
CCOCC | CCOCC | InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
| 15
H10 C4 O1
C -0.001274 1.509428 -0.021149
C 0.014724 -0.009969 -0.018323
O 0.675552 -0.457076 -1.182523
C 0.745681 -1.863347 -1.279693
C 1.473759 -2.226622 -2.562955
H 1.018917 1.903469 -0.035723
H -0.525335 1.885715 -0.904341
H -0.507841 1.888125 0.871713
H 0.528801 -0.389313 0.882026
H -1.014865 -0.407186 0.012674
... | [
-0.38330000000000003,
-0.025086999999999998,
-0.23789000000000002,
-0.025086999999999998,
-0.38330000000000003,
0.125492,
0.125476,
0.112394,
0.08199000000000001,
0.081981,
0.08198000000000001,
0.08199000000000001,
0.125489,
0.125479,
0.112394
] | 17.9608 | 2.23958 | 2.09578 | 42 | 5 | 15 | 0.9301 | 50.62 | 631.0818 | 22.881 | 0.3414 | -0.2483 | 0.0931 | 0.136152 | -233.547877 | -233.541027 | -233.540083 | -2.09348 | -233.578016 | -59.852037 | -233.284375 | -233.277459 | -233.276515 | -233.314593 | -2.08414 | -3.0776 | -2.7443 | -1.587 | -3.3151 | -0.18 |
COCCO | COCCO | InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 | InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
| 13
H8 C3 O2
C 0.034781 1.291377 0.124746
O -0.012451 -0.110570 0.003522
C -1.328192 -0.632022 -0.012761
C -1.196730 -2.146827 0.006479
O -0.503145 -2.587343 1.156419
H 1.087341 1.584683 0.139179
H -0.460800 1.789067 -0.723144
H -0.445321 1.636505 1.053639
H -1.883998 -0.291108 0.875916
H -1.874979 -0.295668 -0.909620
H... | [
-0.226813,
-0.242496,
-0.06773000000000001,
-0.056405,
-0.421717,
0.129152,
0.107676,
0.108764,
0.094035,
0.086461,
0.107114,
0.092872,
0.289089
] | 12.80895 | 2.7832 | 2.48922 | 42 | 5 | 13 | 2.2019 | 42.99 | 522.4181 | 21.001 | 0.3431 | -0.261 | 0.0821 | 0.113563 | -269.465281 | -269.45898 | -269.458036 | -1.793623 | -269.494828 | -88.415767 | -269.193982 | -269.187607 | -269.186663 | -269.223634 | -1.789655 | -4.0943 | -3.7023 | -3.1523 | -5.0179 | -3.7193 |
OCCCO | OCCCO | InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 | InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
| 13
H8 C3 O2
O -0.088880 1.426326 0.010381
C 0.014308 0.010615 0.001905
C -1.397852 -0.558025 0.012412
C -1.421936 -2.080199 0.004462
O -2.780390 -2.491842 0.014996
H 0.800346 1.792017 0.004231
H 0.554764 -0.343304 -0.891974
H 0.571741 -0.352688 0.881476
H -1.926274 -0.193941 0.899957
H -1.943158 -0.184513 -0.860890
H -... | [
-0.41937,
-0.072325,
-0.151339,
-0.072325,
-0.419371,
0.285038,
0.08320899999999999,
0.083205,
0.115905,
0.115922,
0.083206,
0.08320799999999999,
0.285038
] | 20.79686 | 2.01268 | 1.9004 | 42 | 5 | 13 | 2.7191 | 42.52 | 618.0376 | 22.005 | 0.3386 | -0.2607 | 0.0779 | 0.113242 | -269.468415 | -269.461727 | -269.460783 | -1.796757 | -269.498456 | -95.189726 | -269.205166 | -269.198401 | -269.197457 | -269.23532 | -1.800839 | -7.0409 | -6.8013 | -6.1879 | -9.7603 | -8.6468 |
C#CC1CC1 | C#CC1CC1 | InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2 | InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2
| 11
H6 C5
C 0.002637 -1.191009 -0.014520
C 0.006951 0.012031 0.005649
C 0.009858 1.445248 0.028251
C 0.492733 2.189088 1.263827
C 1.326153 2.207076 0.017549
H -0.001876 -2.252216 -0.033746
H -0.809098 1.910179 -0.512696
H -0.046722 3.087317 1.541986
H 0.834021 1.587178 2.097354
H 2.234780 1.617403 0.002681
H 1.365098 3.... | [
-0.47199399999999997,
0.32267199999999996,
-0.15057,
-0.25235,
-0.25235,
0.194331,
0.11262000000000001,
0.119679,
0.129141,
0.129139,
0.119681
] | 15.9285 | 3.34091 | 3.17008 | 36 | 5 | 11 | 0.8635 | 48.65 | 429.6736 | 18.785 | 0.2928 | -0.2425 | 0.0503 | 0.090505 | -193.963318 | -193.958152 | -193.957208 | -1.72782 | -193.990986 | 70.376312 | -193.713957 | -193.708735 | -193.707791 | -193.741662 | -1.730378 | -5.1321 | -5.168 | -3.3841 | -4.265 | -0.998 |
C#CC1CN1 | C#C[C@H]1CN1 | InChI=1S/C4H5N/c1-2-4-3-5-4/h1,4-5H,3H2 | InChI=1S/C4H5N/c1-2-4-3-5-4/h1,4-5H,3H2/t4-/m0/s1
| 10
H5 C4 N1
C 0.016399 -1.182506 -0.013346
C -0.001314 0.019905 0.023074
C -0.010339 1.455074 0.043686
C 0.509056 2.182658 1.241336
N 1.269032 2.205059 -0.011136
H 0.027522 -2.243933 -0.042168
H -0.803810 1.921934 -0.533954
H 0.054421 3.128907 1.520013
H 0.871606 1.581363 2.069535
H 2.038475 1.541571 0.042697 | [
-0.46056,
0.32301199999999997,
-0.150063,
-0.22570199999999999,
-0.30660499999999996,
0.20243599999999998,
0.120929,
0.12767299999999998,
0.12659499999999999,
0.242286
] | 17.05252 | 3.4088 | 3.26202 | 36 | 5 | 10 | 1.2763 | 45.22 | 408.3613 | 17.704 | 0.2744 | -0.2422 | 0.0322 | 0.079399 | -210.001565 | -209.996559 | -209.995615 | -1.529251 | -210.029132 | 87.987613 | -209.748778 | -209.743723 | -209.742779 | -209.776374 | -1.528671 | -5.7073 | -5.9101 | -3.9929 | -6.207 | -7.6718 |
C#CC1CO1 | C#C[C@H]1CO1 | InChI=1S/C4H4O/c1-2-4-3-5-4/h1,4H,3H2 | InChI=1S/C4H4O/c1-2-4-3-5-4/h1,4H,3H2/t4-/m0/s1
| 9
H4 C4 O1
C 0.017249 -1.186397 -0.032879
C 0.019269 0.014048 0.022699
C -0.010698 1.451080 0.070349
C 0.521973 2.199220 1.226548
O 1.246661 2.142097 0.005568
H 0.022873 -2.247580 -0.078744
H -0.800989 1.919364 -0.515119
H 0.086640 3.166244 1.475161
H 0.954153 1.644677 2.057024 | [
-0.43629199999999996,
0.329878,
-0.099981,
-0.15838000000000002,
-0.21342899999999998,
0.206066,
0.12160399999999999,
0.122293,
0.128241
] | 18.6968 | 3.40509 | 3.26056 | 36 | 5 | 9 | 1.7013 | 41.39 | 397.8388 | 16.924 | 0.2839 | -0.265 | 0.0189 | 0.066467 | -229.879598 | -229.87469 | -229.873746 | -1.426839 | -229.907107 | 46.36014 | -229.616594 | -229.61164 | -229.610695 | -229.644133 | -1.428923 | -4.8316 | -4.7113 | -3.6347 | -3.8671 | -2.6333 |
N#CC1CC1 | N#CC1CC1 | InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 | InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
| 10
H5 C4 N1
N 0.004586 -1.140249 -0.012909
C 0.003463 0.016717 0.003533
C 0.004691 1.452639 0.024955
C 0.496673 2.182348 1.264926
C 1.328657 2.200403 0.020407
H -0.818233 1.903292 -0.518682
H -0.044953 3.078079 1.545042
H 0.830537 1.572533 2.095432
H 2.231815 1.602976 -0.000627
H 1.368379 3.108758 -0.569062 | [
-0.330297,
0.273373,
-0.137849,
-0.24898399999999998,
-0.24897599999999998,
0.135622,
0.133467,
0.145084,
0.145084,
0.13347699999999998
] | 15.97776 | 3.43771 | 3.25625 | 36 | 5 | 10 | 4.1966 | 43.5 | 407.3682 | 16.544 | 0.322 | -0.2931 | 0.0289 | 0.080403 | -210.071468 | -210.066701 | -210.065757 | -1.599154 | -210.098937 | 44.54642 | -209.817771 | -209.812957 | -209.812013 | -209.845272 | -1.597664 | -7.508 | -7.5242 | -6.2125 | -6.6434 | -3.8904 |
N#CC1CN1 | N#C[C@H]1CN1 | InChI=1S/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2 | InChI=1S/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2/t3-/m0/s1
| 9
H4 C3 N2
N 0.040317 -1.134014 -0.008470
C 0.011556 0.022239 0.017486
C -0.006711 1.462629 0.034047
C 0.510940 2.173176 1.243558
N 1.268089 2.208835 -0.006575
H -0.807244 1.910006 -0.546780
H 0.045831 3.111776 1.528283
H 0.870789 1.562454 2.065883
H 2.049578 1.558624 0.031780 | [
-0.321912,
0.274076,
-0.12326699999999999,
-0.21964000000000003,
-0.29606299999999997,
0.144808,
0.142208,
0.14337000000000003,
0.256419
] | 17.10357 | 3.50921 | 3.35299 | 36 | 5 | 9 | 2.8377 | 40.21 | 386.5557 | 15.572 | 0.2851 | -0.2775 | 0.0076 | 0.069125 | -226.107205 | -226.102575 | -226.10163 | -1.398075 | -226.134578 | 63.740927 | -225.850089 | -225.845421 | -225.844477 | -225.877485 | -1.393454 | -7.7153 | -7.8947 | -6.4504 | -8.2023 | -10.1311 |
N#CC1CO1 | N#C[C@H]1CO1 | InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2 | InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2/t3-/m0/s1
| 8
H3 C3 N1 O1
N 0.010091 -1.137540 -0.033339
C 0.013046 0.017077 0.012203
C -0.015740 1.463649 0.061102
C 0.523595 2.185050 1.230348
O 1.243193 2.130864 0.005019
H -0.811138 1.919643 -0.524762
H 0.094394 3.151875 1.485889
H 0.950069 1.614786 2.052305 | [
-0.310451,
0.288802,
-0.059982999999999995,
-0.15231699999999998,
-0.19880499999999998,
0.147319,
0.138533,
0.1469
] | 18.70863 | 3.50788 | 3.35304 | 36 | 5 | 8 | 3.6533 | 36.45 | 376.0875 | 14.866 | 0.3004 | -0.3077 | -0.0072 | 0.056139 | -245.983375 | -245.978827 | -245.977883 | -1.2938 | -246.010694 | 23.10931 | -245.716336 | -245.71175 | -245.710806 | -245.743682 | -1.292137 | -6.5201 | -6.3588 | -5.7667 | -5.282 | -4.4091 |
O=CC1CC1 | O=CC1CC1 | InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2 | InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2
| 11
H6 C4 O1
O -0.075590 0.023195 -0.230479
C 0.042680 1.172038 0.114793
C 1.299166 1.949935 0.077156
C 1.204133 3.441405 -0.218915
C 1.523206 2.992878 1.164938
H -0.831024 1.751502 0.503765
H 2.159951 1.407769 -0.297029
H 1.991487 3.863990 -0.831667
H 0.216792 3.848035 -0.411964
H 0.755846 3.090292 1.925942
H 2.536784 ... | [
-0.26672399999999996,
0.171066,
-0.068169,
-0.26216,
-0.26216,
0.059683999999999994,
0.10883699999999999,
0.132265,
0.127553,
0.127551,
0.132259
] | 16.01056 | 3.17029 | 3.01951 | 38 | 5 | 11 | 3.147 | 44.1 | 436.2586 | 17.457 | 0.2329 | -0.2486 | -0.0157 | 0.090683 | -231.145151 | -231.140101 | -231.139157 | -1.691846 | -231.173071 | -15.797556 | -230.881322 | -230.876217 | -230.875273 | -230.909283 | -1.689463 | -6.6072 | -6.2619 | -5.7979 | -5.8918 | -3.8023 |
O=CC1CN1 | O=C[C@H]1CN1 | InChI=1S/C3H5NO/c5-2-3-1-4-3/h2-4H,1H2 | InChI=1S/C3H5NO/c5-2-3-1-4-3/h2-4H,1H2/t3-/m1/s1
| 10
H5 C3 N1 O1
O -0.106752 0.268934 0.605796
C 0.109267 1.167615 -0.174922
C 1.279074 2.078234 -0.058847
C 1.496449 2.701396 1.292754
N 2.383613 1.655210 0.815424
H -0.569645 1.362536 -1.031590
H 1.558100 2.632613 -0.950028
H 1.925444 3.698065 1.338565
H 0.769094 2.461933 2.063546
H 2.101064 0.768269 1.235012 | [
-0.270844,
0.144862,
-0.08270000000000001,
-0.210983,
-0.295856,
0.088527,
0.107565,
0.132103,
0.13618000000000002,
0.251146
] | 12.11336 | 4.15999 | 3.92501 | 38 | 5 | 10 | 2.03 | 40.19 | 363.3567 | 16.144 | 0.2258 | -0.2639 | -0.0381 | 0.079887 | -247.184334 | -247.179519 | -247.178575 | -1.494213 | -247.211988 | 1.473008 | -246.916605 | -246.911748 | -246.910804 | -246.944286 | -1.488218 | -6.3023 | -6.1371 | -5.4314 | -6.8084 | -9.252 |
O=CC1CO1 | O=C[C@H]1CO1 | InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2 | InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2/t3-/m0/s1
| 9
H4 C3 O2
O -0.297612 0.291069 -0.654145
C 0.223595 0.859261 0.269693
C 1.440065 1.716042 0.145054
C 1.503575 2.969652 0.928096
O 2.224906 1.822716 1.337346
H -0.163351 0.795480 1.311703
H 1.990255 1.639129 -0.790494
H 2.095313 3.792957 0.532217
H 0.665753 3.251733 1.564641 | [
-0.242607,
0.152,
-0.010013,
-0.16583399999999998,
-0.211613,
0.089228,
0.12286799999999999,
0.13616499999999998,
0.129806
] | 18.45912 | 3.25271 | 3.1231 | 38 | 5 | 9 | 2.3951 | 36.8 | 402.0419 | 15.818 | 0.2217 | -0.2636 | -0.0418 | 0.066465 | -267.060326 | -267.055484 | -267.05454 | -1.38976 | -267.088115 | -39.403965 | -266.78335 | -266.778467 | -266.777523 | -266.811173 | -1.387399 | -6.0017 | -5.4698 | -5.7403 | -4.7032 | -4.3986 |
O=CN1CC1 | O=CN1CC1 | InChI=1S/C3H5NO/c5-3-4-1-2-4/h3H,1-2H2 | InChI=1S/C3H5NO/c5-3-4-1-2-4/h3H,1-2H2
| 10
H5 C3 N1 O1
O 0.118709 0.058347 -0.239910
C 0.092308 1.226955 0.055588
N 1.170338 1.945609 0.547520
C 2.513854 1.818756 0.037070
C 1.753364 3.107918 -0.097627
H -0.827441 1.842621 0.027618
H 3.299996 1.736370 0.781619
H 2.646880 1.206419 -0.850526
H 1.389200 3.375259 -1.086784
H 1.986014 3.947535 0.551182 | [
-0.28129699999999996,
0.140761,
-0.050011,
-0.209996,
-0.226877,
0.085561,
0.133359,
0.142285,
0.133787,
0.132429
] | 14.7497 | 3.94953 | 3.42803 | 38 | 5 | 10 | 3.2517 | 40.77 | 383.6013 | 16.197 | 0.2542 | -0.2555 | -0.0013 | 0.079595 | -247.192524 | -247.187626 | -247.186682 | -1.502403 | -247.22031 | -1.450557 | -246.921349 | -246.916408 | -246.915464 | -246.949169 | -1.492962 | -6.6437 | -6.4049 | -5.8142 | -6.706 | -7.5407 |
CCC1CC1 | CCC1CC1 | InChI=1S/C5H10/c1-2-5-3-4-5/h5H,2-4H2,1H3 | InChI=1S/C5H10/c1-2-5-3-4-5/h5H,2-4H2,1H3
| 15
H10 C5
C 0.152311 1.479205 0.108494
C -0.164811 -0.001753 -0.127743
C 0.582605 -0.586587 -1.308095
C 1.988260 -1.107887 -1.138850
C 0.849779 -2.066766 -1.395103
H 1.220714 1.626931 0.297567
H -0.114376 2.083552 -0.765722
H -0.400830 1.874190 0.966528
H 0.081950 -0.579242 0.772986
H -1.245196 -0.125905 -0.280676
H 0.... | [
-0.36969399999999997,
-0.187476,
0.054855,
-0.254122,
-0.274098,
0.1169,
0.112233,
0.10851799999999999,
0.090324,
0.09481099999999999,
0.076887,
0.107848,
0.107334,
0.107649,
0.10803199999999999
] | 11.92252 | 3.07744 | 2.77702 | 40 | 5 | 15 | 0.095 | 52.9 | 514.3053 | 21.364 | 0.3709 | -0.2723 | 0.0986 | 0.137725 | -196.40532 | -196.399392 | -196.398448 | -2.16873 | -196.434166 | 0.679303 | -196.156827 | -196.150846 | -196.149902 | -196.185687 | -2.164872 | -3.6938 | -3.4518 | -2.0223 | -3.2556 | 0.9645 |
CCC1CO1 | CC[C@H]1CO1 | InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3 | InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3/t4-/m0/s1
| 13
H8 C4 O1
C 0.155526 1.471763 -0.070392
C -0.192175 -0.009723 0.115969
C 0.485636 -0.606920 1.324977
C 0.989924 -1.984623 1.352560
O 1.885476 -0.881518 1.201359
H 1.236176 1.599693 -0.182849
H -0.331945 1.883825 -0.958718
H -0.164773 2.065891 0.792555
H -1.277743 -0.132072 0.224880
H 0.106779 -0.579721 -0.771107
H 0.... | [
-0.37473399999999996,
-0.20353000000000002,
0.11874499999999999,
-0.18130000000000002,
-0.236503,
0.134962,
0.11376399999999999,
0.11480399999999999,
0.099842,
0.103754,
0.086909,
0.112262,
0.111027
] | 13.16352 | 3.25269 | 2.93666 | 40 | 5 | 13 | 1.7468 | 45.95 | 471.3094 | 19.579 | 0.3599 | -0.2623 | 0.0976 | 0.113861 | -232.328175 | -232.322501 | -232.321557 | -1.874324 | -232.356864 | -27.448308 | -232.066041 | -232.060302 | -232.059358 | -232.094797 | -1.869994 | -4.0646 | -3.7187 | -2.9088 | -4.0167 | -1.901 |
CCN1CC1 | CCN1CC1 | InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3 | InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3
| 14
H9 C4 N1
C 0.181816 1.473621 0.073766
C -0.191836 0.004043 -0.097008
N 0.499614 -0.578513 -1.243546
C 1.816559 -1.147802 -0.977806
C 0.644947 -2.028321 -1.243283
H 1.252530 1.584851 0.274056
H -0.051278 2.036114 -0.834677
H -0.366821 1.917961 0.909898
H 0.025275 -0.550389 0.835492
H -1.269344 -0.090661 -0.278371
H 2... | [
-0.372178,
-0.111998,
-0.054446999999999995,
-0.217056,
-0.21839799999999998,
0.116842,
0.127182,
0.11080899999999999,
0.075085,
0.1023,
0.11506699999999999,
0.106014,
0.105906,
0.11487000000000001
] | 12.65097 | 3.37781 | 3.01126 | 40 | 5 | 14 | 1.0617 | 50.07 | 474.34 | 20.247 | 0.3249 | -0.2299 | 0.095 | 0.126034 | -212.439286 | -212.433577 | -212.432633 | -1.96588 | -212.467838 | 21.871171 | -212.185889 | -212.180127 | -212.179183 | -212.214465 | -1.957406 | -4.5559 | -4.4864 | -2.8936 | -5.2223 | -5.2016 |
COC1CC1 | COC1CC1 | InChI=1S/C4H8O/c1-5-4-2-3-4/h4H,2-3H2,1H3 | InChI=1S/C4H8O/c1-5-4-2-3-4/h4H,2-3H2,1H3
| 13
H8 C4 O1
C -0.253314 1.213475 0.115783
O 0.510375 0.054220 -0.145486
C 0.952217 -0.574716 1.014918
C 0.032742 -1.534460 1.728895
C 1.211182 -2.041371 0.917838
H 0.330473 1.969325 0.663543
H -0.549538 1.629368 -0.850222
H -1.155022 0.983872 0.701904
H 1.624422 0.031615 1.624984
H 0.074338 -1.596203 2.810840
H -0.9530... | [
-0.230793,
-0.234086,
0.152979,
-0.287031,
-0.285657,
0.103863,
0.125421,
0.10700599999999999,
0.08005000000000001,
0.110914,
0.11859000000000001,
0.125586,
0.113157
] | 13.06284 | 3.49477 | 3.12333 | 40 | 5 | 13 | 1.0906 | 46.29 | 452.0432 | 19.738 | 0.3395 | -0.244 | 0.0955 | 0.113725 | -232.3174 | -232.311743 | -232.310798 | -1.863549 | -232.345925 | -19.857331 | -232.053922 | -232.048204 | -232.04726 | -232.082501 | -1.857875 | -3.7281 | -3.458 | -2.3902 | -3.6307 | -1.0187 |
OCC1CC1 | OCC1CC1 | InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2 | InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
| 13
H8 C4 O1
O -0.044644 1.308418 -0.447547
C -0.006026 -0.000200 0.107127
C -1.396829 -0.572310 0.081216
C -1.922191 -1.211087 -1.177323
C -1.588170 -2.066754 0.019031
H 0.823615 1.705984 -0.332959
H 0.668498 -0.657582 -0.467563
H 0.369014 0.022891 1.143354
H -2.113274 -0.012529 0.675476
H -2.965720 -1.063391 -1.431287... | [
-0.420118,
-0.087374,
0.045627999999999995,
-0.245074,
-0.272822,
0.2838,
0.077164,
0.084352,
0.088325,
0.11182,
0.113657,
0.108955,
0.111687
] | 12.75002 | 3.20516 | 2.88061 | 40 | 5 | 13 | 1.3201 | 46.01 | 468.6229 | 20.059 | 0.339 | -0.2601 | 0.079 | 0.1143 | -232.324966 | -232.319256 | -232.318312 | -1.871115 | -232.35363 | -29.593761 | -232.069477 | -232.063718 | -232.062773 | -232.098171 | -1.87343 | -5.9536 | -5.7681 | -4.7268 | -7.1218 | -4.7199 |
OCC1CN1 | OC[C@H]1CN1 | InChI=1S/C3H7NO/c5-2-3-1-4-3/h3-5H,1-2H2 | InChI=1S/C3H7NO/c5-2-3-1-4-3/h3-5H,1-2H2/t3-/m1/s1
| 12
H7 C3 N1 O1
O -0.025457 1.278987 0.462329
C 0.000358 -0.008563 -0.136174
C -1.394616 -0.571188 -0.111859
C -1.588990 -2.035127 0.032422
N -1.949701 -1.125111 1.130514
H 0.840164 1.681693 0.346246
H 0.355878 0.042786 -1.178086
H 0.676518 -0.690875 0.408009
H -2.116314 0.000138 -0.691714
H -2.427634 -2.523608 -0.45505... | [
-0.416367,
-0.09888699999999999,
0.050615,
-0.24651299999999998,
-0.303774,
0.288059,
0.092193,
0.07597000000000001,
0.09912299999999999,
0.120109,
0.107846,
0.231624
] | 13.52261 | 3.29848 | 2.97514 | 40 | 5 | 12 | 2.9395 | 42.64 | 445.0397 | 19.038 | 0.3113 | -0.2436 | 0.0677 | 0.103108 | -248.364357 | -248.358808 | -248.357864 | -1.67369 | -248.392932 | -12.605576 | -248.105287 | -248.099699 | -248.098755 | -248.133883 | -1.672712 | -7.6914 | -7.7312 | -6.5786 | -10.1115 | -12.4233 |
OCC1CO1 | OC[C@H]1CO1 | InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 | InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1
| 11
H6 C3 O2
O 0.101612 1.318349 0.249826
C 0.065578 -0.016446 -0.222796
C -1.341784 -0.555632 -0.243438
C -1.651983 -1.936166 0.143035
O -1.882043 -0.859032 1.052365
H -0.299784 1.312336 1.126305
H 0.478210 0.004147 -1.237478
H 0.696865 -0.681517 0.386869
H -2.036500 -0.026590 -0.896749
H -2.546683 -2.416756 -0.249462
... | [
-0.417496,
-0.07452099999999999,
0.071229,
-0.175311,
-0.24084599999999998,
0.29345000000000004,
0.11340499999999999,
0.09145299999999999,
0.10235000000000001,
0.119752,
0.116535
] | 13.91383 | 3.41925 | 3.06432 | 40 | 5 | 11 | 1.7822 | 38.7 | 424.287 | 18.033 | 0.3418 | -0.2641 | 0.0777 | 0.090736 | -268.248806 | -268.243491 | -268.242547 | -1.577694 | -268.277228 | -57.931587 | -267.978871 | -267.973509 | -267.972565 | -268.007326 | -1.578732 | -5.463 | -5.0835 | -4.8062 | -6.4598 | -6.117 |
C1CC=CC1 | C1CC=CC1 | InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 | InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2
| 13
H8 C5
C 0.047419 1.488736 -0.226165
C 1.464170 1.942669 0.216637
C 2.190576 0.635492 0.433672
C 1.361334 -0.406400 0.436119
C -0.076004 0.007533 0.221181
H -0.745370 2.120674 0.181759
H -0.026155 1.544732 -1.316724
H 1.949352 2.583251 -0.528814
H 1.436141 2.527395 1.147465
H 3.260672 0.584054 0.603550
H 1.651979 -1.... | [
-0.19648000000000002,
-0.239135,
-0.050979,
-0.050976,
-0.239135,
0.095161,
0.103808,
0.099646,
0.102632,
0.08659,
0.08659,
0.102632,
0.099646
] | 7.29736 | 7.21425 | 3.92627 | 38 | 5 | 13 | 0.1413 | 50.34 | 375.5096 | 17.052 | 0.2661 | -0.2335 | 0.0325 | 0.116471 | -195.226072 | -195.221411 | -195.220467 | -1.990028 | -195.253489 | 8.302702 | -194.977897 | -194.973185 | -194.972241 | -195.005342 | -1.99013 | -3.4539 | -3.2625 | -1.8807 | -2.9403 | 0.8211 |
C1CN=CO1 | C1CN=CO1 | InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2 | InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2
| 10
H5 C3 N1 O1
C -0.012470 1.423336 -0.065902
C 1.497001 1.759263 0.062505
N 2.137323 0.480308 0.425954
C 1.199306 -0.367382 0.485023
O -0.078381 0.006277 0.233270
H -0.643821 1.951776 0.653394
H -0.413709 1.576974 -1.071208
H 1.925661 2.134782 -0.872089
H 1.697589 2.506302 0.837054
H 1.314888 -1.417736 0.728733 | [
-0.102541,
-0.176775,
-0.258782,
0.1296,
-0.219055,
0.122029,
0.12203000000000001,
0.120654,
0.120655,
0.142185
] | 8.50694 | 8.12007 | 4.38248 | 38 | 5 | 10 | 1.6299 | 38.7 | 315.6279 | 14.168 | 0.272 | -0.2479 | 0.0241 | 0.081779 | -247.215049 | -247.210764 | -247.20982 | -1.524928 | -247.242343 | -17.304571 | -246.946004 | -246.941678 | -246.940734 | -246.973329 | -1.517617 | -5.1386 | -5.0052 | -4.1645 | -5.0926 | -6.5178 |
C1OCC=C1 | C1OCC=C1 | InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 | InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2
| 11
H6 C4 O1
C -0.030114 1.510928 0.094206
O 1.282519 1.934093 -0.266725
C 2.091359 0.806002 -0.591584
C 1.195658 -0.387538 -0.411958
C -0.008581 0.012609 -0.022672
H -0.264974 1.850435 1.115868
H -0.770645 1.975194 -0.576833
H 2.466764 0.899467 -1.623359
H 2.972529 0.774673 0.069307
H 1.522976 -1.405034 -0.584761
H -0.... | [
-0.100148,
-0.261505,
-0.100148,
-0.08130799999999999,
-0.08130799999999999,
0.10391,
0.103907,
0.103907,
0.10391,
0.104392,
0.104392
] | 8.03792 | 7.90647 | 4.19499 | 38 | 5 | 11 | 1.5715 | 43.73 | 336.0014 | 15.461 | 0.2491 | -0.2303 | 0.0188 | 0.092218 | -231.142581 | -231.138099 | -231.137155 | -1.689276 | -231.169932 | -15.057723 | -230.87957 | -230.875044 | -230.8741 | -230.906948 | -1.687711 | -4.0299 | -3.8029 | -2.8625 | -3.903 | -1.9589 |
C1CCOC1 | C1CCOC1 | InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 | InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
| 13
H8 C4 O1
C -0.020244 1.540531 -0.118405
C 1.454460 1.965436 0.122591
C 2.170392 0.624536 0.394895
O 1.360815 -0.374754 -0.203685
C 0.019852 0.007453 0.056461
H -0.715085 2.010939 0.581635
H -0.339902 1.806868 -1.128824
H 1.867257 2.453578 -0.763566
H 1.561858 2.658874 0.960310
H 3.168738 0.556698 -0.044642
H 2.25824... | [
-0.213587,
-0.214419,
-0.069017,
-0.23649699999999999,
-0.069315,
0.10148000000000001,
0.108807,
0.10878199999999999,
0.10164000000000001,
0.106399,
0.08473699999999999,
0.08458399999999999,
0.106406
] | 7.13328 | 6.90764 | 3.97481 | 40 | 5 | 13 | 1.465 | 45.06 | 374.1439 | 16.873 | 0.3304 | -0.2479 | 0.0825 | 0.116649 | -232.351764 | -232.346824 | -232.34588 | -1.897913 | -232.380488 | -42.839849 | -232.089853 | -232.084838 | -232.083894 | -232.119009 | -1.893806 | -3.7789 | -3.4484 | -2.6468 | -3.9242 | -1.628 |
C1COCO1 | C1COCO1 | InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 | InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
| 11
H6 C3 O2
C 0.007779 1.395003 -0.045979
C 1.469367 1.874969 0.118256
O 2.220824 0.670322 0.254278
C 1.333476 -0.397386 0.003303
O 0.053005 0.039552 0.375807
H -0.706116 1.929812 0.583702
H -0.317221 1.467202 -1.094636
H 1.810646 2.451028 -0.750761
H 1.615842 2.479455 1.019623
H 1.356130 -0.673392 -1.068249
H 1.613011... | [
-0.10653299999999999,
-0.085112,
-0.246713,
0.029584,
-0.22833099999999998,
0.120969,
0.099941,
0.10346000000000001,
0.113587,
0.078927,
0.12022000000000001
] | 7.8609 | 7.51415 | 4.27374 | 40 | 5 | 11 | 1.3482 | 38.2 | 333.797 | 15.172 | 0.3437 | -0.2572 | 0.0865 | 0.092697 | -268.273739 | -268.269015 | -268.268071 | -1.602627 | -268.302293 | -70.346225 | -267.998064 | -267.993303 | -267.992359 | -268.026646 | -1.597925 | -3.9267 | -3.5273 | -3.2336 | -3.9268 | -3.2779 |
C1C2CCC12 | C1[C@H]2CC[C@@H]12 | InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 | InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+
| 13
H8 C5
C 0.021508 1.459390 0.100436
C 1.335030 0.748214 -0.067802
C 1.753600 0.093789 1.254715
C 0.408067 -0.707549 1.263503
C 0.019185 -0.035263 -0.059133
H -0.241524 1.911713 1.055215
H -0.318302 2.020607 -0.764309
H 1.995680 0.965895 -0.898526
H 2.620238 -0.563616 1.155026
H 1.931557 0.777269 2.092026
H 0.572307 -... | [
-0.262799,
-0.028182,
-0.218531,
-0.21852000000000002,
-0.028197,
0.100034,
0.10701899999999999,
0.080626,
0.101245,
0.09271599999999999,
0.101254,
0.092709,
0.08062699999999999
] | 9.13872 | 6.09542 | 4.76786 | 38 | 5 | 13 | 0.2527 | 48.92 | 350.7167 | 16.868 | 0.3506 | -0.2519 | 0.0987 | 0.116089 | -195.179738 | -195.175335 | -195.174391 | -1.943694 | -195.206606 | 37.006846 | -194.931899 | -194.92744 | -194.926495 | -194.958794 | -1.944132 | -4.1444 | -3.9472 | -2.6222 | -3.6436 | 0.1775 |
C1C2COC12 | C1[C@H]2CO[C@@H]12 | InChI=1S/C4H6O/c1-3-2-5-4(1)3/h3-4H,1-2H2 | InChI=1S/C4H6O/c1-3-2-5-4(1)3/h3-4H,1-2H2/t3-,4-/m0/s1
| 11
H6 C4 O1
C 0.006537 1.475644 0.095186
C 1.348396 0.788943 -0.070140
C 1.686325 0.042526 1.215669
O 0.391648 -0.619807 1.221104
C 0.068795 -0.012613 -0.032660
H -0.277188 1.917564 1.046773
H -0.336838 2.009708 -0.785422
H 2.030437 1.000717 -0.881948
H 2.490655 -0.692745 1.098380
H 1.856996 0.635162 2.122844
H -0.4528... | [
-0.28593599999999997,
-0.11698599999999999,
-0.07706,
-0.284065,
0.11647099999999999,
0.11583399999999999,
0.114508,
0.100059,
0.108446,
0.104742,
0.103987
] | 10.16649 | 6.4527 | 5.07931 | 38 | 5 | 11 | 1.7167 | 41.77 | 315.0958 | 15.312 | 0.319 | -0.2337 | 0.0853 | 0.091972 | -231.093096 | -231.088957 | -231.088013 | -1.639791 | -231.119749 | 14.977368 | -230.831364 | -230.827174 | -230.82623 | -230.858039 | -1.639505 | -5.0468 | -4.7951 | -3.9981 | -4.9927 | -3.1676 |
C1CC2OC12 | C1C[C@H]2O[C@@H]12 | InChI=1S/C4H6O/c1-2-4-3(1)5-4/h3-4H,1-2H2 | InChI=1S/C4H6O/c1-2-4-3(1)5-4/h3-4H,1-2H2/t3-,4+
| 11
H6 C4 O1
C -0.039260 1.510409 0.053497
C 1.532375 1.530722 0.035982
C 1.500790 0.001608 -0.105929
O 0.783893 -0.512344 1.021599
C 0.028601 -0.017454 -0.089289
H -0.531792 1.867645 0.960697
H -0.470995 2.008162 -0.817987
H 1.931572 2.039295 -0.844714
H 2.035629 1.900721 0.932121
H 2.216970 -0.660324 -0.579174
H -0.68... | [
-0.238336,
-0.23832899999999999,
0.040965999999999995,
-0.24345899999999998,
0.040958999999999995,
0.11186000000000001,
0.10596499999999999,
0.105949,
0.111874,
0.10127499999999999,
0.10127699999999999
] | 9.60877 | 6.57366 | 5.00982 | 38 | 5 | 11 | 1.8518 | 41.8 | 317.7261 | 15.427 | 0.3468 | -0.2517 | 0.0951 | 0.091787 | -231.102112 | -231.097923 | -231.096979 | -1.648807 | -231.128841 | 9.408853 | -230.840286 | -230.83605 | -230.835105 | -230.867036 | -1.648427 | -4.6923 | -4.3832 | -3.7062 | -4.477 | -2.7638 |
N1C=CC=N1 | [nH]1cccn1 | InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) | InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
| 9
H4 C3 N2
N 0.020009 1.352176 0.009686
C 1.285704 1.837056 -0.000257
C 2.118372 0.738217 -0.014566
C 1.241282 -0.368316 -0.011948
N -0.034919 0.007356 0.002827
H -0.840050 1.873220 0.021063
H 1.487681 2.896401 0.003568
H 3.196022 0.735836 -0.025289
H 1.487507 -1.419963 -0.020188 | [
-0.168047,
-0.027325,
-0.19775299999999998,
-0.002438,
-0.22492199999999998,
0.275071,
0.131053,
0.104001,
0.11036000000000001
] | 9.66859 | 9.44683 | 4.77821 | 36 | 5 | 9 | 2.2277 | 39.17 | 284.6224 | 13.255 | 0.2677 | -0.2438 | 0.0239 | 0.071284 | -226.144377 | -226.140644 | -226.1397 | -1.435247 | -226.170637 | 42.143949 | -225.883613 | -225.879841 | -225.878897 | -225.909887 | -1.426978 | -6.9918 | -7.0848 | -5.8508 | -6.3507 | -5.7988 |
N1C=CN=N1 | [nH]1ccnn1 | InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) | InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
| 8
H3 C2 N3
N 0.018274 1.306297 0.009291
C 1.290277 1.767851 -0.000366
C 2.047831 0.622900 -0.014533
N 1.212616 -0.454655 -0.012150
N -0.020691 -0.039954 0.002783
H -0.845813 1.824136 0.020563
H 1.532533 2.816821 0.003140
H 3.119424 0.510109 -0.025922 | [
-0.143669,
-0.076444,
-0.049485,
-0.179422,
-0.112192,
0.284825,
0.148425,
0.12796000000000002
] | 10.07849 | 9.91557 | 4.99818 | 36 | 5 | 8 | 4.2954 | 35.66 | 266.8979 | 12.248 | 0.2618 | -0.2641 | -0.0023 | 0.059084 | -242.180146 | -242.176561 | -242.175617 | -1.2342 | -242.206312 | 62.66752 | -241.913807 | -241.910189 | -241.909244 | -241.939984 | -1.220644 | -8.7069 | -8.9012 | -7.8479 | -8.2898 | -9.5646 |
N1C=NC=N1 | [nH]1cncn1 | InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) | InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
| 8
H3 C2 N3
N 0.006864 1.354389 0.009803
C 1.287731 1.775122 -0.000630
N 2.102223 0.737900 -0.014384
C 1.238676 -0.317190 -0.011554
N -0.045281 0.001463 0.002941
H -0.845989 1.889088 0.021192
H 1.569426 2.817255 0.002255
H 1.566106 -1.345782 -0.020419 | [
-0.173898,
0.035074999999999995,
-0.258364,
0.044405,
-0.21032,
0.283792,
0.148551,
0.130759
] | 10.29348 | 9.86616 | 5.03764 | 36 | 5 | 8 | 2.79 | 35.01 | 264.8693 | 11.923 | 0.2764 | -0.2705 | 0.0059 | 0.059902 | -242.205627 | -242.202078 | -242.201134 | -1.259681 | -242.231775 | 45.967623 | -241.940383 | -241.936802 | -241.935858 | -241.966541 | -1.24722 | -11.8206 | -11.7973 | -11.2345 | -9.9659 | -9.7472 |
N1C=NN=C1 | [nH]1cnnc1 | InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) | InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
| 8
H3 C2 N3
N -0.029954 1.360738 0.010231
C 1.282420 1.738727 -0.000609
N 2.059968 0.688094 -0.014331
N 1.242911 -0.428156 -0.012340
C 0.006416 -0.004522 0.002323
H -0.841933 1.955100 0.021583
H 1.604521 2.768173 0.001944
H -0.877503 -0.622721 0.007682 | [
-0.24479199999999998,
0.041393,
-0.20433199999999999,
-0.20433199999999999,
0.041394,
0.277962,
0.14635399999999998,
0.14635399999999998
] | 10.04746 | 9.93509 | 4.99548 | 36 | 5 | 8 | 5.498 | 35.27 | 266.6747 | 12.36 | 0.2715 | -0.2551 | 0.0164 | 0.059116 | -242.196351 | -242.192733 | -242.191789 | -1.250405 | -242.222534 | 51.676072 | -241.931356 | -241.927703 | -241.926759 | -241.957551 | -1.238193 | -15.8542 | -15.9806 | -15.53 | -13.7808 | -13.1169 |
N1N=CC=N1 | [nH]1nccn1 | InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) | InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
| 8
H3 C2 N3
N 0.015133 1.261057 0.009279
N 1.220235 1.813242 0.000331
C 2.031966 0.754436 -0.013500
C 1.250405 -0.411794 -0.012279
N -0.037479 -0.063497 0.002392
H -0.821503 1.821749 0.020700
H 3.102921 0.876707 -0.023400
H 1.544433 -1.448841 -0.020946 | [
-0.059724,
-0.194466,
-0.05024000000000001,
-0.050239,
-0.194466,
0.29467299999999996,
0.12723199999999998,
0.12723099999999998
] | 10.3093 | 9.81117 | 5.02703 | 36 | 5 | 8 | 0.0597 | 35.3 | 265.6333 | 11.936 | 0.2687 | -0.2742 | -0.0055 | 0.059852 | -242.18601 | -242.182459 | -242.181515 | -1.240064 | -242.212163 | 59.064363 | -241.919515 | -241.915932 | -241.914988 | -241.945678 | -1.226352 | -5.4774 | -5.5437 | -4.4152 | -5.1769 | -6.7 |
O1C=CC=N1 | o1cccn1 | InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H | InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
| 8
H3 C3 N1 O1
O -0.015363 1.282053 0.009156
C 1.254697 1.708754 -0.000692
C 2.110850 0.655464 -0.014691
C 1.235184 -0.464281 -0.012316
N -0.025935 -0.109384 0.001630
H 1.390540 2.779037 0.003842
H 3.187345 0.669697 -0.024970
H 1.481654 -1.516574 -0.020407 | [
-0.153978,
0.079569,
-0.246806,
0.036662,
-0.128975,
0.153268,
0.12497799999999999,
0.13528099999999998
] | 9.8405 | 9.63861 | 4.86926 | 36 | 5 | 8 | 2.8629 | 35.74 | 272.9362 | 12.232 | 0.2538 | -0.2677 | -0.0138 | 0.058014 | -245.994065 | -245.9905 | -245.989556 | -1.30449 | -246.020256 | 19.254522 | -245.721495 | -245.717897 | -245.716953 | -245.747697 | -1.297296 | -4.9761 | -4.9495 | -3.8854 | -3.7029 | -3.1328 |
O1C=CN=N1 | o1ccnn1 | InChI=1S/C2H2N2O/c1-2-5-4-3-1/h1-2H | InChI=1S/C2H2N2O/c1-2-5-4-3-1/h1-2H
| 7
H2 C2 N2 O1
O -0.014071 1.317314 0.009314
C 1.257025 1.700286 -0.000821
C 2.050207 0.599664 -0.014359
N 1.204969 -0.487319 -0.012153
N 0.004988 -0.121775 0.001418
H 1.455324 2.759643 0.002986
H 3.121084 0.496439 -0.025192 | [
-0.15891000000000002,
0.045140000000000007,
-0.10862799999999999,
-0.10536000000000001,
0.006660999999999999,
0.172794,
0.148302
] | 10.42602 | 9.84405 | 5.06334 | 36 | 5 | 7 | 3.4411 | 32.49 | 256.5774 | 11.821 | 0.2422 | -0.2862 | -0.044 | 0.045382 | -262.035127 | -262.031571 | -262.030627 | -1.108736 | -262.061292 | 36.360052 | -261.757274 | -261.753688 | -261.752744 | -261.783449 | -1.096547 | -3.8558 | -3.8001 | -2.9392 | -2.6083 | -3.6634 |
O1C=NC=N1 | o1cncn1 | InChI=1S/C2H2N2O/c1-3-2-5-4-1/h1-2H | InChI=1S/C2H2N2O/c1-3-2-5-4-1/h1-2H
| 7
H2 C2 N2 O1
O -0.022420 1.289270 0.009243
C 1.261158 1.648570 -0.001176
N 2.095327 0.656920 -0.014435
C 1.232678 -0.415206 -0.011875
N -0.035628 -0.111030 0.001754
H 1.476730 2.706792 0.002432
H 1.561352 -1.443963 -0.020559 | [
-0.147847,
0.12653499999999998,
-0.262467,
0.063072,
-0.107596,
0.17254899999999998,
0.155755
] | 10.39572 | 10.14933 | 5.13552 | 36 | 5 | 7 | 1.126 | 31.56 | 253.56 | 11.003 | 0.2719 | -0.3054 | -0.0335 | 0.046608 | -262.056533 | -262.053124 | -262.05218 | -1.130142 | -262.082625 | 21.705206 | -261.780482 | -261.777046 | -261.776102 | -261.806583 | -1.119755 | -6.3495 | -6.234 | -5.5662 | -4.5559 | -5.4735 |
O1C=NN=C1 | o1cnnc1 | InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H | InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H
| 7
H2 C2 N2 O1
O -0.051796 1.365425 0.009861
C 1.258758 1.711238 -0.000844
N 2.055711 0.698856 -0.013939
N 1.230790 -0.434844 -0.011935
C 0.022345 0.012023 0.002053
H 1.504306 2.760327 0.002319
H -0.900309 -0.544362 0.007997 | [
-0.12817699999999999,
0.094929,
-0.202584,
-0.202584,
0.094929,
0.17174399999999998,
0.17174399999999998
] | 10.38235 | 10.24473 | 5.15654 | 36 | 5 | 7 | 3.1035 | 31.41 | 252.7276 | 11.122 | 0.2711 | -0.2889 | -0.0178 | 0.046502 | -262.065493 | -262.06207 | -262.061126 | -1.139102 | -262.091582 | 15.49977 | -261.790385 | -261.786934 | -261.78599 | -261.816483 | -1.129658 | -5.6327 | -5.5856 | -4.9533 | -4.4549 | -6.4418 |
O1C=NN=N1 | o1cnnn1 | InChI=1S/CHN3O/c1-2-3-4-5-1/h1H | InChI=1S/CHN3O/c1-2-3-4-5-1/h1H
| 6
H1 C1 N3 O1
O -0.024924 1.323964 0.009533
C 1.254032 1.647081 -0.001121
N 2.056013 0.628051 -0.014169
N 1.194656 -0.453412 -0.011834
N -0.004432 -0.110343 0.001418
H 1.525602 2.690854 0.001967 | [
-0.15018299999999998,
0.16829000000000002,
-0.218215,
-0.02647,
0.031042,
0.195537
] | 10.78306 | 10.41182 | 5.2971 | 36 | 5 | 6 | 2.8915 | 28.58 | 239.8863 | 10.82 | 0.2667 | -0.331 | -0.0643 | 0.033398 | -278.075775 | -278.072348 | -278.071404 | -0.912568 | -278.101859 | 52.326024 | -277.794751 | -277.791299 | -277.790355 | -277.820844 | -0.897496 | -2.5777 | -2.536 | -1.7614 | -1.6289 | -4.4579 |
O1N=CC=N1 | o1nccn1 | InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H | InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H
| 7
H2 C2 N2 O1
O 0.045589 1.368879 0.008979
N 1.330486 1.830319 -0.000874
C 2.083481 0.764779 -0.013835
C 1.248123 -0.383814 -0.011973
N 0.002444 0.004301 0.002085
H 3.159198 0.842013 -0.023751
H 1.506049 -1.431019 -0.020065 | [
-0.138771,
-0.057826999999999996,
-0.027417,
-0.027417,
-0.057826999999999996,
0.15463000000000002,
0.15463000000000002
] | 10.52537 | 9.76061 | 5.06429 | 36 | 5 | 7 | 3.2148 | 32.29 | 256.8034 | 11.319 | 0.2698 | -0.3213 | -0.0515 | 0.045873 | -262.017735 | -262.014288 | -262.013344 | -1.091344 | -262.043855 | 47.310084 | -261.739716 | -261.73624 | -261.735296 | -261.765845 | -1.078989 | -4.4846 | -4.5481 | -3.3131 | -3.2645 | -4.0465 |
O1N=CN=N1 | o1ncnn1 | InChI=1S/CHN3O/c1-2-4-5-3-1/h1H | InChI=1S/CHN3O/c1-2-4-5-3-1/h1H
| 6
H1 C1 N3 O1
O -0.059333 1.268420 0.009518
N 1.194629 1.771777 0.000123
C 1.959022 0.721052 -0.012807
N 1.227042 -0.447941 -0.012156
N 0.011930 -0.124634 0.001297
H 3.035555 0.755231 -0.022986 | [
-0.133009,
-0.07015199999999999,
0.10671000000000001,
-0.14982299999999998,
0.065872,
0.18040299999999998
] | 10.97997 | 10.24035 | 5.29863 | 36 | 5 | 6 | 1.9641 | 28.86 | 240.038 | 10.694 | 0.2563 | -0.3379 | -0.0815 | 0.033459 | -278.059333 | -278.055942 | -278.054997 | -0.896126 | -278.0854 | 63.182558 | -277.777415 | -277.773998 | -277.773053 | -277.80349 | -0.88016 | -3.4118 | -3.3056 | -2.4784 | -1.5619 | -2.8162 |
O1N=NN=N1 | o1nnnn1 | InChI=1S/N4O/c1-2-4-5-3-1 | InChI=1S/N4O/c1-2-4-5-3-1
| 5
N4 O1
O -0.079175 1.253175 0.009512
N 1.211348 1.713060 -0.000238
N 1.973703 0.723861 -0.012951
N 1.194183 -0.441847 -0.011769
N -0.011206 -0.115164 0.001574 | [
-0.132457,
0.103072,
-0.036843,
-0.036844,
0.103072
] | 11.4029 | 10.6093 | 5.4959 | 36 | 5 | 5 | 0.6581 | 25.66 | 226.0123 | 10.401 | 0.2598 | -0.3671 | -0.1073 | 0.020349 | -294.081616 | -294.078226 | -294.077281 | -0.681593 | -294.10766 | 91.102577 | -293.795968 | -293.792554 | -293.79161 | -293.82202 | -0.662185 | 3.0521 | 3.1631 | 4.2005 | 3.6721 | 0.1408 |
CC(=NO)C#C | CC(=NO)C#C | InChI=1S/C4H5NO/c1-3-4(2)5-6/h1,6H,2H3 | InChI=1S/C4H5NO/c1-3-4(2)5-6/h1,6H,2H3
| 11
H5 C4 N1 O1
C -0.035173 1.494277 0.016305
C 0.006133 -0.014103 0.044132
N 0.077260 -0.714940 1.122755
O 0.110353 0.107413 2.246816
C -0.034508 -0.736625 -1.182628
C -0.072196 -1.283313 -2.254605
H 0.857879 1.902796 0.499457
H -0.095483 1.863373 -1.007108
H -0.896588 1.856316 0.586167
H 0.162385 -0.531521 2.966118
H ... | [
-0.47490699999999997,
0.205372,
-0.15262599999999998,
-0.387076,
0.273111,
-0.41773699999999997,
0.151704,
0.134374,
0.15171,
0.313808,
0.202268
] | 8.35402 | 2.38993 | 1.87981 | 44 | 6 | 11 | 0.6411 | 54.16 | 618.9851 | 23.675 | 0.2068 | -0.2383 | -0.0315 | 0.081951 | -285.217962 | -285.211126 | -285.210182 | -1.681069 | -285.248449 | 52.810257 | -284.9015 | -284.8946 | -284.893655 | -284.932049 | -1.67891 | -5.1199 | -5.2408 | -3.2959 | -5.3592 | -3.9423 |
CC(CO)=NO | CC(=NO)CO | InChI=1S/C3H7NO2/c1-3(2-5)4-6/h5-6H,2H2,1H3 | InChI=1S/C3H7NO2/c1-3(2-5)4-6/h5-6H,2H2,1H3
| 13
H7 C3 N1 O2
C 0.007465 1.475035 0.024804
C -0.009337 -0.025271 0.018052
C -0.115876 -0.772238 1.325424
O -0.121593 -2.166866 1.187624
N 0.060462 -0.753740 -1.025806
O 0.157286 -0.003363 -2.202899
H 0.927248 1.847958 -0.436755
H -0.824089 1.868102 -0.568596
H -0.064543 1.867518 1.041744
H 0.722378 -0.453086 1.968790
... | [
-0.476834,
0.337879,
-0.105109,
-0.423104,
-0.17604,
-0.40357899999999997,
0.15384899999999999,
0.153854,
0.126098,
0.10685599999999999,
0.10685499999999999,
0.29053,
0.30874399999999996
] | 5.71908 | 2.66918 | 1.86162 | 48 | 6 | 13 | 1.9975 | 49.13 | 639.6693 | 25.106 | 0.2567 | -0.2502 | 0.0066 | 0.105605 | -323.58568 | -323.578268 | -323.577324 | -1.830434 | -323.617025 | -50.435412 | -323.262271 | -323.254802 | -323.253858 | -323.293652 | -1.827213 | -5.908 | -5.6846 | -4.7904 | -7.3111 | -6.4524 |
CCC(C)=NO | CCC(=NO)C | InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3 | InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3
| 15
H9 C4 N1 O1
C -0.027135 1.522120 0.052131
C 0.032369 -0.012475 -0.030412
C 0.728269 -0.509287 -1.271108
C 0.119724 -0.261832 -2.626435
N 1.832644 -1.128280 -1.091342
O 2.405629 -1.531127 -2.312479
H 0.980332 1.948148 0.082749
H -0.548394 1.954076 -0.808224
H -0.558032 1.838392 0.954988
H 0.556235 -0.414904 0.840776
... | [
-0.37803000000000003,
-0.25390599999999997,
0.370339,
-0.468449,
-0.16640000000000002,
-0.402568,
0.12724000000000002,
0.118685,
0.117972,
0.116839,
0.10378499999999999,
0.145524,
0.148151,
0.11665099999999999,
0.30416899999999997
] | 6.7828 | 2.18539 | 1.85356 | 48 | 6 | 15 | 0.6759 | 56.46 | 699.8479 | 26.442 | 0.2562 | -0.239 | 0.0173 | 0.129195 | -287.662612 | -287.654946 | -287.654001 | -2.124627 | -287.694375 | -19.606375 | -287.348772 | -287.341045 | -287.3401 | -287.38055 | -2.117806 | -5.044 | -4.9244 | -3.3847 | -5.8308 | -3.5382 |
ON=C1CNC1 | ON=C1CNC1 | InChI=1S/C3H6N2O/c6-5-3-1-4-2-3/h4,6H,1-2H2 | InChI=1S/C3H6N2O/c6-5-3-1-4-2-3/h4,6H,1-2H2
| 12
H6 C3 N2 O1
O -0.134507 1.345965 0.069117
N 0.035829 -0.050742 0.038345
C -1.079669 -0.638148 -0.034451
C -2.541381 -0.258272 -0.131099
N -2.844819 -1.692519 -0.419322
C -1.441200 -2.105049 -0.108983
H 0.775052 1.660650 0.106793
H -2.948212 0.136438 0.810120
H -2.811425 0.429537 -0.939743
H -3.529670 -2.094096 0.210... | [
-0.394281,
-0.22164000000000003,
0.40883,
-0.25365299999999996,
-0.31676099999999996,
-0.24795599999999998,
0.308452,
0.118292,
0.132045,
0.22338000000000002,
0.128238,
0.11505399999999999
] | 9.72664 | 2.54748 | 2.08411 | 46 | 6 | 12 | 1.2383 | 49.95 | 576.9778 | 20.934 | 0.2326 | -0.23 | 0.0026 | 0.096619 | -302.472397 | -302.466506 | -302.465561 | -1.698142 | -302.501719 | 38.352292 | -302.152168 | -302.146217 | -302.145273 | -302.181531 | -1.688862 | -6.8794 | -6.9473 | -5.4497 | -8.39 | -9.7766 |
ON=C1COC1 | ON=C1COC1 | InChI=1S/C3H5NO2/c5-4-3-1-6-2-3/h5H,1-2H2 | InChI=1S/C3H5NO2/c5-4-3-1-6-2-3/h5H,1-2H2
| 11
H5 C3 N1 O2
O -0.129395 1.348488 0.088042
N 0.039735 -0.046199 0.064270
C -1.073017 -0.632752 -0.030951
C -2.537754 -0.284880 -0.127359
O -2.856036 -1.696072 -0.186540
C -1.463492 -2.087783 -0.096514
H 0.777827 1.664901 0.161506
H -2.968264 0.212414 0.751186
H -2.840013 0.258254 -1.031864
H -1.125108 -2.637844 -0.98... | [
-0.392518,
-0.206036,
0.353971,
-0.157662,
-0.27363000000000004,
-0.150967,
0.31182899999999997,
0.130188,
0.130184,
0.127319,
0.127322
] | 10.19354 | 2.53906 | 2.08688 | 46 | 6 | 11 | 1.1556 | 46.34 | 562.026 | 19.932 | 0.2452 | -0.2498 | -0.0046 | 0.084017 | -322.351046 | -322.345309 | -322.344365 | -1.596346 | -322.380266 | -3.464689 | -322.020244 | -322.014437 | -322.013493 | -322.049529 | -1.589374 | -5.6089 | -5.4107 | -4.5407 | -6.3747 | -6.2564 |
FC(F)(F)F | FC(F)(F)F | InChI=1S/CF4/c2-1(3,4)5 | InChI=1S/CF4/c2-1(3,4)5
| 5
C1 F4
F 0.001092 0.073545 0.002500
C -0.016889 1.394768 0.009693
F 1.222771 1.852213 0.000314
F -0.655970 1.832503 -1.060913
F -0.635403 1.820858 1.096906 | [
-0.063897,
0.255845,
-0.063938,
-0.064034,
-0.06397599999999999
] | 5.71326 | 5.71279 | 5.71267 | 42 | 5 | 5 | 0.0003 | 15.93 | 279.3208 | 12.639 | 0.6221 | -0.4286 | 0.1935 | 0.017147 | -437.484875 | -437.480956 | -437.480011 | -0.763183 | -437.512059 | -222.784264 | -437.174365 | -437.170415 | -437.169471 | -437.201565 | -0.741418 | 1.0003 | 1.218 | 1.9869 | 0.9737 | 3.5354 |
O=C1NC=CN1 | O=c1[nH]cc[nH]1 | InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) | InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
| 10
H4 C3 N2 O1
O 0.002750 -0.050503 0.003016
C -0.013744 1.164278 0.009883
N -1.111669 2.018026 0.028664
C -0.717523 3.353745 0.030958
C 0.630324 3.372146 0.013290
N 1.060586 2.047681 0.000309
H -2.052335 1.667190 0.039121
H -1.426641 4.162754 0.044589
H 1.317211 4.200212 0.008621
H 2.010435 1.722651 -0.013552 | [
-0.431118,
0.443897,
-0.328742,
-0.084938,
-0.084938,
-0.328742,
0.26938799999999996,
0.137903,
0.137903,
0.26938799999999996
] | 9.01341 | 3.89637 | 2.72039 | 44 | 6 | 10 | 3.6997 | 43.39 | 444.2644 | 18.314 | 0.2357 | -0.1951 | 0.0406 | 0.075511 | -301.405558 | -301.400597 | -301.399653 | -1.631849 | -301.433583 | -21.719353 | -301.081446 | -301.076428 | -301.075484 | -301.109502 | -1.622328 | -11.3825 | -11.2215 | -10.8189 | -11.2818 | -10.2208 |
O=C1NC=CO1 | O=c1[nH]cco1 | InChI=1S/C3H3NO2/c5-3-4-1-2-6-3/h1-2H,(H,4,5) | InChI=1S/C3H3NO2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
| 9
H3 C3 N1 O2
O 0.011481 -0.022658 0.002865
C -0.035629 1.175830 0.010103
N -1.123511 2.022314 0.029062
C -0.703020 3.351556 0.030349
C 0.634086 3.317150 0.012049
O 1.070505 2.010522 -0.000795
H -2.067437 1.680011 0.039918
H -1.388513 4.180776 0.043902
H 1.388239 4.083585 0.005779 | [
-0.396627,
0.49283499999999997,
-0.361014,
-0.10498099999999999,
-0.013427,
-0.204586,
0.27976,
0.153452,
0.154589
] | 9.20111 | 4.03528 | 2.80507 | 44 | 6 | 9 | 4.6537 | 39.72 | 425.4583 | 16.761 | 0.2422 | -0.2215 | 0.0207 | 0.063077 | -321.276274 | -321.271636 | -321.270692 | -1.52212 | -321.3041 | -58.326126 | -320.941033 | -320.936346 | -320.935402 | -320.968887 | -1.514351 | -8.7307 | -8.4123 | -8.4143 | -7.6534 | -7.631 |
O=C1OC=CO1 | O=c1occo1 | InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H | InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H
| 8
H2 C3 O3
O 0.002032 0.003098 0.003197
C -0.014088 1.189579 0.009530
O -1.132130 1.982308 0.028768
C -0.706893 3.295497 0.029907
C 0.621250 3.313637 0.012178
O 1.082003 2.012547 -0.000835
H -1.462099 4.060745 0.044064
H 1.355392 4.099223 0.006451 | [
-0.363377,
0.515237,
-0.208503,
-0.038256,
-0.038257,
-0.208502,
0.17082799999999998,
0.17082799999999998
] | 9.39188 | 4.18355 | 2.8943 | 44 | 6 | 8 | 4.4195 | 36.02 | 406.9334 | 15.099 | 0.2556 | -0.253 | 0.0027 | 0.050756 | -341.145624 | -341.141349 | -341.140405 | -1.411025 | -341.173218 | -94.523764 | -340.799929 | -340.795612 | -340.794667 | -340.827544 | -1.405683 | -5.627 | -5.0176 | -5.6039 | -3.1086 | -3.2516 |
CC1=CC=CN1 | Cc1ccc[nH]1 | InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3 | InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
| 13
H7 C5 N1
C -0.018450 1.501978 0.059236
C -0.002641 0.012458 -0.045788
C -0.059281 -0.821332 -1.141139
C -0.008461 -2.166089 -0.674516
C 0.077887 -2.118773 0.695431
N 0.081228 -0.795041 1.065377
H 0.894592 1.896752 0.523177
H -0.096840 1.942524 -0.937283
H -0.867952 1.868860 0.649490
H -0.129902 -0.495157 -2.168088
H... | [
-0.502473,
0.305008,
-0.21243,
-0.136176,
-0.097851,
-0.27625099999999997,
0.12375699999999999,
0.13694,
0.123523,
0.08416499999999999,
0.088182,
0.10989199999999999,
0.253716
] | 8.61149 | 3.43237 | 2.49228 | 44 | 6 | 13 | 1.9162 | 55.77 | 523.1127 | 20.832 | 0.243 | -0.1934 | 0.0496 | 0.109918 | -249.397368 | -249.391707 | -249.390763 | -2.077736 | -249.42627 | 17.139028 | -249.092546 | -249.086825 | -249.085881 | -249.121488 | -2.074048 | -7.1525 | -7.1699 | -5.5952 | -6.3056 | -3.1197 |
CC1=CC=CO1 | Cc1ccco1 | InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 | InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
| 12
H6 C5 O1
C 0.057632 1.479426 0.031305
C -0.077346 -0.000765 0.007787
C -1.121044 -0.845221 -0.215466
C -0.604094 -2.178367 -0.098115
C 0.714795 -2.042326 0.187619
O 1.053063 -0.725075 0.255910
H 0.777474 1.830569 -0.716875
H -0.908538 1.942411 -0.180980
H 0.401695 1.837462 1.008388
H -2.136309 -0.554784 -0.436914
H ... | [
-0.48819599999999996,
0.365365,
-0.263076,
-0.168965,
-0.019149,
-0.174208,
0.137506,
0.134576,
0.13749899999999998,
0.102961,
0.107191,
0.128495
] | 8.84271 | 3.54533 | 2.57115 | 44 | 6 | 12 | 0.5222 | 51.86 | 501.9826 | 19.38 | 0.2363 | -0.2124 | 0.0239 | 0.097415 | -269.267574 | -269.262222 | -269.261277 | -1.967497 | -269.2962 | -18.732933 | -268.950981 | -268.945571 | -268.944627 | -268.979645 | -1.964919 | -4.0793 | -3.8418 | -2.6723 | -2.7027 | 0.1433 |
CC1=CN=CO1 | Cc1cnco1 | InChI=1S/C4H5NO/c1-4-2-5-3-6-4/h2-3H,1H3 | InChI=1S/C4H5NO/c1-4-2-5-3-6-4/h2-3H,1H3
| 11
H5 C4 N1 O1
C 0.061520 1.488735 0.061416
C -0.067001 0.012021 -0.002201
C -1.072355 -0.855634 -0.275556
N -0.604167 -2.163054 -0.184494
C 0.638797 -2.024380 0.133693
O 1.050380 -0.740659 0.265245
H 0.804178 1.858856 -0.654004
H -0.899621 1.951595 -0.173108
H 0.369043 1.823039 1.058428
H -2.097145 -0.636797 -0.530807... | [
-0.49193000000000003,
0.335736,
-0.184998,
-0.255093,
0.07181000000000001,
-0.174526,
0.14371,
0.142375,
0.143702,
0.12148199999999999,
0.147732
] | 9.35773 | 3.58145 | 2.6326 | 44 | 6 | 11 | 2.0636 | 47.63 | 481.0455 | 18.024 | 0.243 | -0.2364 | 0.0066 | 0.086244 | -285.328258 | -285.323118 | -285.322174 | -1.791365 | -285.356714 | -14.304968 | -285.00676 | -285.00157 | -285.000626 | -285.035251 | -1.78417 | -5.0572 | -4.8633 | -3.866 | -3.7952 | -3.4496 |
CC1=NC=CO1 | Cc1ncco1 | InChI=1S/C4H5NO/c1-4-5-2-3-6-4/h2-3H,1H3 | InChI=1S/C4H5NO/c1-4-5-2-3-6-4/h2-3H,1H3
| 11
H5 C4 N1 O1
C -0.017943 1.462886 0.063642
C -0.011035 -0.018013 -0.056760
N -0.173633 -0.744201 -1.118163
C -0.075052 -2.055410 -0.665130
C 0.145451 -2.047218 0.667909
O 0.189639 -0.742419 1.076756
H 0.935628 1.831088 0.455917
H -0.189059 1.896193 -0.921864
H -0.806519 1.799538 0.744515
H -0.170394 -2.896562 -1.3329... | [
-0.48506499999999997,
0.390486,
-0.297274,
-0.112413,
-0.040063,
-0.170479,
0.145905,
0.15778399999999998,
0.14590599999999998,
0.122545,
0.142668
] | 9.16324 | 3.7188 | 2.68951 | 44 | 6 | 11 | 1.3368 | 47.52 | 474.9666 | 18.156 | 0.2453 | -0.2371 | 0.0082 | 0.086046 | -285.330157 | -285.32495 | -285.324006 | -1.793264 | -285.358812 | -15.413149 | -285.008585 | -285.003336 | -285.002392 | -285.03725 | -1.785995 | -4.9233 | -4.7385 | -3.7033 | -3.7636 | -3.4128 |
NC1=CC=CN1 | Nc1ccc[nH]1 | InChI=1S/C4H6N2/c5-4-2-1-3-6-4/h1-3,6H,5H2 | InChI=1S/C4H6N2/c5-4-2-1-3-6-4/h1-3,6H,5H2
| 12
H6 C4 N2
N 0.136987 1.409490 0.133415
C -0.021138 0.007943 0.039779
C -1.120797 -0.821186 -0.012828
C -0.641162 -2.163427 -0.038164
C 0.731278 -2.113936 -0.010275
N 1.096803 -0.788948 0.042575
H 0.277543 1.840478 -0.776596
H -0.688791 1.831851 0.540514
H -2.150479 -0.497958 -0.044250
H -1.239400 -3.060600 -0.085088
... | [
-0.609529,
0.26648499999999997,
-0.19994099999999998,
-0.133761,
-0.10011,
-0.24265599999999998,
0.241677,
0.24498199999999998,
0.078221,
0.087684,
0.109983,
0.256965
] | 8.80085 | 3.53327 | 2.54719 | 44 | 6 | 12 | 1.5102 | 51.62 | 495.5949 | 20.507 | 0.2406 | -0.185 | 0.0556 | 0.099063 | -265.441614 | -265.436072 | -265.435128 | -1.885166 | -265.470365 | 29.553927 | -265.135694 | -265.13009 | -265.129146 | -265.164485 | -1.880668 | -9.0297 | -9.0722 | -7.7454 | -8.0396 | -5.5695 |
NC1=CC=CO1 | Nc1ccco1 | InChI=1S/C4H5NO/c5-4-2-1-3-6-4/h1-3H,5H2 | InChI=1S/C4H5NO/c5-4-2-1-3-6-4/h1-3H,5H2
| 11
H5 C4 N1 O1
N 0.085805 1.372108 0.178298
C -0.066935 -0.002608 0.052204
C -1.148893 -0.831401 0.002699
C -0.611330 -2.164910 -0.027153
C 0.735995 -2.043915 0.000654
O 1.084860 -0.712967 0.052398
H 0.927344 1.710927 -0.271093
H -0.722047 1.883640 -0.148735
H -2.186109 -0.538283 -0.010412
H -1.169245 -3.087508 -0.0694... | [
-0.591461,
0.38353499999999996,
-0.268092,
-0.151175,
-0.033409,
-0.172148,
0.25476699999999997,
0.25476299999999996,
0.092969,
0.10381599999999999,
0.126435
] | 9.03471 | 3.7 | 2.63327 | 44 | 6 | 11 | 1.5774 | 48.3 | 472.7151 | 19.374 | 0.2241 | -0.1844 | 0.0397 | 0.086472 | -285.313612 | -285.308395 | -285.307451 | -1.776719 | -285.341898 | -6.741602 | -284.994789 | -284.989509 | -284.988565 | -285.023118 | -1.772199 | -6.2823 | -6.2029 | -5.1427 | -5.198 | -3.7374 |
NC1=CN=CO1 | Nc1cnco1 | InChI=1S/C3H4N2O/c4-3-1-5-2-6-3/h1-2H,4H2 | InChI=1S/C3H4N2O/c4-3-1-5-2-6-3/h1-2H,4H2
| 10
H4 C3 N2 O1
N 0.101939 1.379259 0.186136
C -0.051833 0.010753 0.047378
C -1.105873 -0.845849 -0.026335
N -0.617598 -2.151869 -0.050735
C 0.660681 -2.023216 0.000333
O 1.092678 -0.725157 0.066470
H 0.912796 1.739421 -0.301496
H -0.729064 1.892339 -0.073545
H -2.159979 -0.626112 -0.062643
H 1.426368 -2.781334 -0.00754... | [
-0.593716,
0.352856,
-0.18461000000000002,
-0.244057,
0.062882,
-0.17091399999999998,
0.260526,
0.26079399999999997,
0.110524,
0.14571699999999999
] | 9.58198 | 3.73874 | 2.69846 | 44 | 6 | 10 | 2.9659 | 44.3 | 451.8468 | 18 | 0.2251 | -0.2049 | 0.0202 | 0.075243 | -301.373496 | -301.368495 | -301.36755 | -1.599787 | -301.401649 | -1.517328 | -301.049297 | -301.044237 | -301.043293 | -301.077494 | -1.590179 | -7.4321 | -7.4018 | -6.5234 | -6.4424 | -7.4282 |
NC1=NC=CO1 | Nc1ncco1 | InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) | InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
| 10
H4 C3 N2 O1
N 0.051177 1.339542 0.160246
C -0.047135 -0.024649 0.047198
N -1.124044 -0.747916 0.010290
C -0.636291 -2.054430 -0.020843
C 0.711337 -2.041199 -0.009142
O 1.113234 -0.716610 0.037133
H 0.879490 1.739889 -0.255241
H -0.800291 1.814611 -0.100021
H -1.301676 -2.902586 -0.053852
H 1.495770 -2.776095 -0.0297... | [
-0.583753,
0.461038,
-0.335518,
-0.10267699999999999,
-0.052830999999999996,
-0.180761,
0.26434199999999997,
0.27133599999999997,
0.11977000000000002,
0.13905499999999998
] | 9.35884 | 3.9125 | 2.76625 | 44 | 6 | 10 | 1.8589 | 43.86 | 444.8744 | 17.958 | 0.2373 | -0.2088 | 0.0284 | 0.075481 | -301.381127 | -301.376265 | -301.375321 | -1.607418 | -301.409022 | -6.72126 | -301.057448 | -301.052529 | -301.051585 | -301.085376 | -1.59833 | -7.9208 | -7.8259 | -7.0498 | -6.6704 | -7.1035 |
OC1=CC=CN1 | Oc1ccc[nH]1 | InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-3,5-6H | InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-3,5-6H
| 11
H5 C4 N1 O1
O 0.110667 1.339531 0.211719
C 0.072719 -0.002052 -0.001621
C 0.080925 -0.782580 -1.132474
C 0.021886 -2.140547 -0.683734
C -0.018938 -2.133449 0.685173
N 0.012761 -0.811084 1.094399
H 0.154102 1.777571 -0.643212
H 0.123403 -0.430429 -2.151493
H 0.011446 -3.018280 -1.311315
H -0.067244 -2.932397 1.405818... | [
-0.435782,
0.370375,
-0.286802,
-0.12404599999999999,
-0.10318000000000001,
-0.277124,
0.306821,
0.082563,
0.090653,
0.112299,
0.264224
] | 8.91138 | 3.62931 | 2.57898 | 44 | 6 | 11 | 0.9982 | 47.38 | 474.5019 | 19.901 | 0.2449 | -0.1814 | 0.0635 | 0.0864 | -285.320198 | -285.314886 | -285.313942 | -1.783305 | -285.348469 | -12.89621 | -285.004684 | -284.999314 | -284.99837 | -285.032988 | -1.782094 | -8.3659 | -8.3957 | -7.2408 | -8.5146 | -6.7102 |
OC1=CN=CN1 | Oc1cnc[nH]1 | InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5) | InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5)
| 10
H4 C3 N2 O1
O 0.114461 1.350120 0.215203
C 0.073329 0.012934 0.003269
C 0.077631 -0.801550 -1.098198
N 0.018432 -2.123825 -0.696957
C -0.020512 -2.101123 0.608950
N 0.010886 -0.814984 1.093289
H 0.157457 1.792647 -0.637973
H 0.119165 -0.521436 -2.139491
H -0.070968 -2.956878 1.264559
H -0.007353 -0.511028 2.052458 | [
-0.43326299999999995,
0.358295,
-0.213633,
-0.241259,
0.009415,
-0.28964799999999996,
0.312152,
0.098799,
0.127907,
0.271235
] | 9.43187 | 3.67479 | 2.64447 | 44 | 6 | 10 | 2.938 | 43.45 | 453.0651 | 18.316 | 0.247 | -0.2022 | 0.0448 | 0.075256 | -301.377995 | -301.372972 | -301.372028 | -1.604286 | -301.40609 | -5.986447 | -301.056432 | -301.051357 | -301.050413 | -301.084553 | -1.597314 | -12.2695 | -12.3191 | -11.5419 | -11.9873 | -11.5227 |
OC1=NC=CN1 | Oc1ncc[nH]1 | InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) | InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
| 10
H4 C3 N2 O1
O 0.111552 1.314371 0.170660
C 0.074738 -0.021755 0.025678
N 0.105615 -0.692287 -1.093558
C 0.043785 -2.021714 -0.701500
C -0.024003 -2.127544 0.655639
N -0.002851 -0.815804 1.122248
H 0.165528 1.677954 -0.722066
H 0.052300 -2.816910 -1.430433
H -0.083208 -2.967081 1.326760
H -0.038001 -0.503378 2.077035 | [
-0.423674,
0.447467,
-0.356768,
-0.082509,
-0.113477,
-0.291863,
0.31443899999999997,
0.108483,
0.12603899999999998,
0.27186299999999997
] | 9.27499 | 3.84435 | 2.71784 | 44 | 6 | 10 | 2.18 | 43.23 | 445.8144 | 18.016 | 0.2555 | -0.2051 | 0.0505 | 0.075677 | -301.389192 | -301.38437 | -301.383426 | -1.615483 | -301.417032 | -13.683473 | -301.068498 | -301.063624 | -301.062679 | -301.096367 | -1.60938 | -9.8063 | -9.7841 | -8.9446 | -9.5332 | -9.4335 |
CC1=CNC=C1 | Cc1c[nH]cc1 | InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3 | InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
| 13
H7 C5 N1
C -0.018529 1.520824 0.015613
C 0.002801 0.021474 0.013906
C -0.058390 -0.797161 -1.091742
N -0.011522 -2.102457 -0.665555
C 0.079084 -2.136814 0.701754
C 0.090130 -0.838039 1.151395
H 0.887931 1.940781 0.467610
H -0.091266 1.915714 -1.002187
H -0.869419 1.915645 0.583448
H -0.130984 -0.555673 -2.140620
H -... | [
-0.49987699999999996,
0.28717699999999996,
-0.174764,
-0.23019699999999998,
-0.07429000000000001,
-0.231784,
0.121653,
0.11503899999999999,
0.121653,
0.108952,
0.258437,
0.11302699999999999,
0.084975
] | 8.67353 | 3.34371 | 2.44992 | 44 | 6 | 13 | 1.6978 | 55.32 | 528.9258 | 20.948 | 0.2515 | -0.1982 | 0.0533 | 0.109903 | -249.395323 | -249.38964 | -249.388696 | -2.075691 | -249.424242 | 18.290507 | -249.090734 | -249.08499 | -249.084046 | -249.119697 | -2.072236 | -6.879 | -6.874 | -5.3258 | -5.9286 | -2.6573 |
CC1=CNC=N1 | Cc1c[nH]cn1 | InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) | InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
| 12
H6 C4 N2
C 0.012424 1.499342 0.037420
C 0.027778 0.006567 -0.028898
C -0.140947 -0.803662 -1.122644
N -0.038700 -2.095427 -0.648588
C 0.184179 -2.011215 0.692003
N 0.230227 -0.764882 1.099024
H 0.962655 1.886505 0.420750
H -0.160557 1.935946 -0.950089
H -0.774055 1.855725 0.711370
H -0.318853 -0.591578 -2.163894
H -... | [
-0.484714,
0.292375,
-0.182618,
-0.22838000000000003,
0.012012,
-0.300132,
0.132046,
0.114067,
0.132047,
0.12286499999999999,
0.264442,
0.125992
] | 9.00788 | 3.50963 | 2.56569 | 44 | 6 | 12 | 3.3147 | 51.32 | 500.6403 | 19.536 | 0.2533 | -0.2157 | 0.0376 | 0.098598 | -265.457424 | -265.451994 | -265.45105 | -1.900976 | -265.486153 | 22.067117 | -265.147507 | -265.142026 | -265.141082 | -265.17626 | -1.892481 | -10.7189 | -10.7315 | -9.5677 | -9.3637 | -7.4585 |
CC1=COC=C1 | Cc1cocc1 | InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 | InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
| 12
H6 C5 O1
C -0.017776 1.523406 0.013585
C 0.001148 0.026366 0.014604
C -0.063041 -0.802110 -1.062148
O -0.020776 -2.108796 -0.681271
C 0.073930 -2.115001 0.673344
C 0.091821 -0.846866 1.155903
H 0.892861 1.937116 0.461568
H -0.096051 1.916729 -1.003774
H -0.864800 1.914993 0.588291
H -0.139027 -0.625474 -2.122718
H 0... | [
-0.501201,
0.247588,
-0.09185,
-0.14173000000000002,
0.007285,
-0.271718,
0.12984099999999998,
0.124563,
0.129823,
0.129327,
0.132472,
0.105601
] | 8.94272 | 3.37005 | 2.48533 | 44 | 6 | 12 | 0.8398 | 51.11 | 512.5694 | 19.399 | 0.2434 | -0.2183 | 0.025 | 0.097541 | -269.263476 | -269.25813 | -269.257186 | -1.963399 | -269.292093 | -16.269332 | -268.947047 | -268.941644 | -268.9407 | -268.975704 | -1.960985 | -3.6748 | -3.4228 | -2.2858 | -2.2378 | 0.5441 |
CC1=COC=N1 | Cc1cocn1 | InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3 | InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3
| 11
H5 C4 N1 O1
C -0.011545 1.500263 0.043404
C 0.002684 0.011024 -0.027294
C -0.077468 -0.810082 -1.102478
O -0.022662 -2.106982 -0.664247
C 0.089668 -1.993532 0.676472
N 0.110744 -0.780630 1.118687
H 0.906837 1.877332 0.505272
H -0.101974 1.940646 -0.952807
H -0.848919 1.853499 0.654108
H -0.169652 -0.665894 -2.165024... | [
-0.487794,
0.256376,
-0.10751899999999999,
-0.138787,
0.076911,
-0.298087,
0.14080399999999998,
0.124262,
0.14080199999999998,
0.143671,
0.149362
] | 9.29377 | 3.53254 | 2.60086 | 44 | 6 | 11 | 1.3204 | 47.12 | 485.0096 | 18.123 | 0.2468 | -0.2395 | 0.0074 | 0.086195 | -285.326726 | -285.321574 | -285.32063 | -1.789833 | -285.355221 | -13.556977 | -285.005573 | -285.000376 | -284.999431 | -285.034085 | -1.782983 | -4.4299 | -4.2255 | -3.2294 | -3.1708 | -2.8434 |
NC1=CNC=C1 | Nc1c[nH]cc1 | InChI=1S/C4H6N2/c5-4-1-2-6-3-4/h1-3,6H,5H2 | InChI=1S/C4H6N2/c5-4-1-2-6-3-4/h1-3,6H,5H2
| 12
H6 C4 N2
N 0.015299 1.433152 0.171248
C 0.013137 0.027732 0.047226
C -1.085714 -0.805015 0.012818
N -0.621092 -2.105771 -0.023900
C 0.743491 -2.110153 -0.022249
C 1.172254 -0.802317 0.024239
H 0.778214 1.855120 -0.343816
H -0.851431 1.846565 -0.149492
H -2.140926 -0.585587 0.020164
H -1.203688 -2.922075 -0.059594
H ... | [
-0.603756,
0.25970299999999996,
-0.16894599999999999,
-0.228841,
-0.069941,
-0.21088099999999999,
0.23727499999999999,
0.234308,
0.099894,
0.257699,
0.11187799999999999,
0.081608
] | 8.86789 | 3.46013 | 2.49766 | 44 | 6 | 12 | 1.8044 | 51.67 | 500.1351 | 20.983 | 0.2299 | -0.1741 | 0.0558 | 0.098959 | -265.43852 | -265.432959 | -265.432015 | -1.882072 | -265.467025 | 31.980505 | -265.131847 | -265.126221 | -265.125276 | -265.160394 | -1.876821 | -9.1303 | -9.2608 | -7.8616 | -8.4042 | -6.5009 |
NC1=CNC=N1 | Nc1c[nH]cn1 | InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6) | InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)
| 11
H5 C3 N3
N 0.010284 1.404192 0.168499
C -0.042126 0.011320 0.055308
C -1.137339 -0.820348 0.029573
N -0.605516 -2.101238 -0.019770
C 0.743313 -1.980645 -0.017902
N 1.120307 -0.719345 0.023785
H 0.920592 1.745551 -0.112629
H -0.715732 1.878879 -0.351101
H -2.197965 -0.639552 0.050349
H -1.130567 -2.957912 -0.052692
H... | [
-0.594136,
0.29778099999999996,
-0.185351,
-0.22425099999999998,
0.015903,
-0.300651,
0.24728799999999998,
0.239372,
0.114497,
0.26353899999999997,
0.12600799999999998
] | 9.23894 | 3.65185 | 2.62644 | 44 | 6 | 11 | 3.0074 | 47.82 | 471.183 | 19.414 | 0.2241 | -0.1849 | 0.0391 | 0.087869 | -281.504579 | -281.499371 | -281.498427 | -1.711315 | -281.532762 | 33.358776 | -281.192344 | -281.187077 | -281.186133 | -281.220562 | -1.70079 | -12.9763 | -13.0346 | -12.1419 | -11.4438 | -10.2418 |
NC1=COC=C1 | Nc1cocc1 | InChI=1S/C4H5NO/c5-4-1-2-6-3-4/h1-3H,5H2 | InChI=1S/C4H5NO/c5-4-1-2-6-3-4/h1-3H,5H2
| 11
H5 C4 N1 O1
N 0.021864 1.430288 0.171816
C 0.011839 0.033076 0.041792
C -1.059181 -0.810159 -0.005036
O -0.636943 -2.113797 -0.042553
C 0.714216 -2.088069 -0.027469
C 1.175100 -0.811685 0.026216
H 0.772892 1.862281 -0.351336
H -0.855314 1.855630 -0.099463
H -2.125125 -0.658702 -0.008616
H 1.203025 -3.048048 -0.05877... | [
-0.60343,
0.216966,
-0.079845,
-0.144014,
0.012882,
-0.241944,
0.24435199999999999,
0.24268599999999999,
0.118902,
0.131021,
0.102423
] | 9.15078 | 3.49098 | 2.53565 | 44 | 6 | 11 | 1.7218 | 47.62 | 483.7409 | 19.259 | 0.2237 | -0.1947 | 0.029 | 0.086736 | -285.306999 | -285.301863 | -285.300919 | -1.770106 | -285.33518 | -2.520349 | -284.987983 | -284.98278 | -284.981836 | -285.016208 | -1.765393 | -6.0678 | -5.9628 | -4.9606 | -4.9321 | -3.5458 |
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