Unnamed: 0.1 int64 4 134k | Unnamed: 0 int64 4 134k | SMILES stringlengths 1 27 | xyz stringlengths 85 651 | mol2000 stringlengths 326 2.48k | mol3000 stringlengths 372 1.91k | is_longer_than_allowed bool 1
class | split stringclasses 1
value | SMILES_ORIGINAL stringlengths 4 105 | IMAGE imagewidth (px) 300 300 | SELFIES stringlengths 3 124 | InChIKey stringlengths 27 27 | IUPAC stringlengths 5 65 | template_original stringclasses 5
values | template stringlengths 238 2.7k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | 4 | CC(CO)C(CN)CO | [XYZ]
20
H11 C6 N1 O2
C -1.256 -1.801 0.033
C -0.826 -0.352 -0.236
C -1.838 0.630 0.364
O -3.091 0.391 -0.257
C 0.600 -0.065 0.302
C 1.688 -1.000 -0.291
O 2.975 -0.709 0.201
C 1.014 1.318 0.036
N 1.394 2.384 -0.204
H -0.672 -2.521 -0.545
H -1.150 -2.051 1.096
H -2.306 -1.920 -0.239
H -0.821 -0.179 -1.320
H -1.897 0.475... | [V2000]
ChemNLP 3D
20 19 0 0 0 0 0 0 0 0999 V2000
-1.2558 -1.8006 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 -0.3520 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 0.6303 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 0.3915 -0.2574 O ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C -1.255789 -1.800639 0.032914 0
M V30 2 C -0.825963 -0.352036 -0.236042 0
M V30 3 C -1.838263 0.630300 0.363914 0
M V30 4 O -3.090768 0.391489 -0.257439 0
M V30 5 C 0.59... | false | train | [H]OC([H])([H])C([H])(CN)C([H])(C([H])([H])[H])C([H])([H])O[H] | [C][C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][N][C][O] | JDMNZBGWVSYDER-UHFFFAOYSA-N | 2-(aminomethyl)-3-methylbutane-1,4-diol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the molecular geometry in XYZ format (optimized with B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CC(CO)C(CN)CO?
Answer: [XYZ]
20
H11 C6 N1 O2
C -1.256 -1.801 0.033
C -0.826 -0.352 -0.236
C -1.838 0.630 0.364
O -3.091 0.391 -0.257
C 0.600 -0.065 0.302
C 1.688 -1.000 -0.... | |
10 | 10 | CCC1CN(CC)CN1 | [XYZ]
17
H8 C7 N2
C -2.974 -0.884 0.637
C -2.339 -0.119 -0.526
N -0.938 0.207 -0.296
C -0.431 1.420 0.083
N 0.866 1.394 0.259
C 1.240 0.088 -0.016
C 0.128 -0.654 -0.359
C 2.580 -0.361 0.054
C 3.716 -0.757 0.110
H -2.463 -1.835 0.807
H -2.925 -0.300 1.560
H -4.025 -1.096 0.416
H -2.410 -0.698 -1.452
H -2.865 0.825 -0.69... | [V2000]
ChemNLP 3D
17 17 0 0 0 0 0 0 0 0999 V2000
-2.9744 -0.8839 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 -0.1186 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 0.2073 -0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 1.4200 0.0833 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.974443 -0.883884 0.636543 0
M V30 2 C -2.338723 -0.118586 -0.525986 0
M V30 3 N -0.937629 0.207324 -0.295802 0
M V30 4 C -0.431295 1.419951 0.083326 0 VAL=3
M V30 5 ... | false | train | [H]CCC1NC([H])N(C([H])([H])C([H])([H])[H])C1[H] | [C][C][C][C][N][Branch1][Ring1][C][C][C][N][Ring1][#Branch1] | KALVWJUYBLCZDW-UHFFFAOYSA-N | 1,4-diethylimidazolidine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the three-dimensional molecular structure in XYZ format (after B3LYP/6-31G(2df,p) level of theory optimization) of the molecule with the SMILES CCC1CN(CC)CN1?
Answer: [XYZ]
17
H8 C7 N2
C -2.974 -0.884 0.637
C -2.339 -0.119 -0.526
N -0.938 0.207 -0.296
C -0.431 1.420 0.083
N 0.866 1.394 0.259
... | |
11 | 11 | OC1CC2COCC1O2 | [XYZ]
17
H8 C6 O3
O -2.403 0.360 -0.519
C -1.353 -0.055 -0.111
C -0.650 -1.368 -0.471
C 0.700 -1.206 0.250
C 1.705 -0.377 -0.554
O 1.119 0.854 -0.966
C 0.531 1.569 0.117
C -0.411 0.642 0.892
O 0.354 -0.440 1.424
H -1.214 -2.210 -0.058
H -0.592 -1.487 -1.555
H 1.143 -2.146 0.585
H 2.593 -0.195 0.071
H 2.015 -0.892 -1.46... | [V2000]
ChemNLP 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-2.4026 0.3597 -0.5192 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3533 -0.0550 -0.1108 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6496 -1.3682 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -1.2059 0.2499 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.402593 0.359730 -0.519169 0 VAL=1
M V30 2 C -1.353330 -0.055036 -0.110778 0 VAL=3
M V30 3 C -0.649575 -1.368164 -0.470970 0
M V30 4 C 0.699895 -1.205896 0.249853 0
M ... | false | train | [H]C1([H])OC([H])([H])C2([H])OC1([H])C(O)C2([H])[H] | [O][C][C][C][C][O][C][C][Ring1][#Branch1][O][Ring1][=Branch1] | BAGSKXQUXPYFQU-UHFFFAOYSA-N | 3,8-dioxabicyclo[3.2.1]octan-6-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the three-dimensional molecular structure in XYZ format (after B3LYP/6-31G(2df,p) level of theory optimization) of the molecule with the SMILES OC1CC2COCC1O2?
Answer: [XYZ]
17
H8 C6 O3
O -2.403 0.360 -0.519
C -1.353 -0.055 -0.111
C -0.650 -1.368 -0.471
C 0.700 -1.206 0.250
C 1.705 -0.377 -0.5... | |
12 | 12 | CC(O)CC1(C)COC1 | [XYZ]
21
H12 C7 O2
C 3.143 -0.575 -0.186
C 1.776 -0.020 0.170
O 1.640 0.872 0.978
C 0.582 -0.661 -0.532
C -0.739 0.080 -0.339
C -0.755 1.433 -1.051
C -2.018 -0.759 -0.598
O -2.519 -0.495 0.725
C -1.279 0.136 1.113
H 3.900 -0.153 0.476
H 3.152 -1.668 -0.119
H 3.386 -0.319 -1.224
H 0.818 -0.778 -1.599
H 0.507 -1.686 -0.1... | [V2000]
ChemNLP 3D
21 21 0 0 0 0 0 0 0 0999 V2000
3.1428 -0.5748 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -0.0196 0.1698 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6396 0.8721 0.9777 O 0 0 0 0 0 1 0 0 0 0 0 0
0.5825 -0.6610 -0.5324 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.142785 -0.574827 -0.186008 0
M V30 2 C 1.775857 -0.019649 0.169847 0 VAL=3
M V30 3 O 1.639624 0.872121 0.977660 0 VAL=1
M V30 4 C 0.582492 -0.660990 -0.532406 0
M V30... | false | train | [H]C([H])([H])C(O)C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H] | [C][C][Branch1][C][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1] | RAMQAYSLMGSANB-UHFFFAOYSA-N | 1-(3-methyloxetan-3-yl)propan-2-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the content within a XYZ file with optimized molecular geometry (following B3LYP/6-31G(2df,p) theory) of the molecule with the SMILES CC(O)CC1(C)COC1?
Answer: [XYZ]
21
H12 C7 O2
C 3.143 -0.575 -0.186
C 1.776 -0.020 0.170
O 1.640 0.872 0.978
C 0.582 -0.661 -0.532
C -0.739 0.080 -0.339
C... | |
13 | 13 | OCC1NCCO1 | [XYZ]
12
H5 C4 N1 O2
O -2.649 0.377 0.001
C -1.760 -0.431 -0.000
C -0.304 -0.069 -0.000
N 0.182 1.103 0.001
C 1.644 0.936 -0.001
C 1.871 -0.600 0.002
O 0.529 -1.145 -0.002
H -1.939 -1.525 -0.001
H 2.066 1.426 -0.885
H 2.070 1.431 0.877
H 2.392 -0.970 -0.884
H 2.384 -0.966 0.896[\XYZ] | [V2000]
ChemNLP 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-2.6485 0.3766 0.0009 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.7596 -0.4305 -0.0003 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3037 -0.0690 -0.0004 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1821 1.1035 0.0008 N ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.648512 0.376557 0.000873 0 VAL=1
M V30 2 C -1.759562 -0.430524 -0.000263 0 VAL=3
M V30 3 C -0.303741 -0.068987 -0.000388 0 VAL=3
M V30 4 N 0.182100 1.103471 0.000829 ... | false | train | [H]C(O)C1NC([H])([H])C([H])([H])O1 | [O][C][C][N][C][C][O][Ring1][Branch1] | UPUSBBKJEKFTLM-UHFFFAOYSA-N | 1,3-oxazolidin-2-ylmethanol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the molecular geometry in XYZ format (optimized with B3LYP/6-31G(2df,p) level of theory) of the molecule with the SMILES OCC1NCCO1?
Answer: [XYZ]
12
H5 C4 N1 O2
O -2.649 0.377 0.001
C -1.760 -0.431 -0.000
C -0.304 -0.069 -0.000
N 0.182 1.103 0.001
C 1.644 0.936 -0.001
C 1.871 -0.600 0.... | |
15 | 15 | CC1CCCNC1CN | [XYZ]
19
H10 C7 N2
C 1.305 2.076 0.151
C 0.203 1.055 0.115
C -1.016 1.291 -0.373
C -2.110 0.260 -0.452
C -1.561 -1.152 -0.206
N -0.608 -1.212 0.906
C 0.535 -0.322 0.697
C 1.539 -0.995 -0.159
N 2.327 -1.490 -0.844
H 2.184 1.729 -0.406
H 0.980 3.025 -0.283
H 1.639 2.267 1.179
H -1.249 2.288 -0.740
H -2.897 0.498 0.280
H ... | [V2000]
ChemNLP 3D
19 19 0 0 0 0 0 0 0 0999 V2000
1.3050 2.0759 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 1.0552 0.1146 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0156 1.2905 -0.3730 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1101 0.2596 -0.4517 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.304962 2.075927 0.150728 0
M V30 2 C 0.203298 1.055243 0.114638 0 VAL=3
M V30 3 C -1.015557 1.290527 -0.372980 0 VAL=3
M V30 4 C -2.110148 0.259614 -0.451730 0
M V30 ... | false | train | [H]C1C(C([H])([H])[H])C([H])(CN)N([H])C([H])([H])C1([H])[H] | [C][C][C][C][C][N][C][Ring1][=Branch1][C][N] | LXTOOORAYUNLJK-UHFFFAOYSA-N | (3-methylpiperidin-2-yl)methanamine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the content of a XYZ file with the geometry (after optimization on B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES CC1CCCNC1CN?
Answer: [XYZ]
19
H10 C7 N2
C 1.305 2.076 0.151
C 0.203 1.055 0.115
C -1.016 1.291 -0.373
C -2.110 0.260 -0.452
C -1.561 -1.152 -0.206
N -0.608 -1.212 0.90... | |
19 | 19 | OCCC1(O)CCCC1 | [XYZ]
19
H10 C7 O2
O 0.108 -0.970 1.344
C 0.186 -0.351 0.057
C -1.165 -0.635 -0.613
C -2.330 -0.036 0.147
O -3.127 0.731 -0.333
C 0.520 1.161 0.215
C 2.028 1.185 0.129
C 2.510 0.051 -0.383
C 1.405 -0.921 -0.723
H 0.933 -0.778 1.805
H -1.181 -0.251 -1.636
H -1.304 -1.724 -0.640
H -2.403 -0.357 1.207
H 0.071 1.761 -0.587... | [V2000]
ChemNLP 3D
19 19 0 0 0 0 0 0 0 0999 V2000
0.1081 -0.9697 1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 -0.3512 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 -0.6352 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -0.0363 0.1473 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 19 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.108052 -0.969659 1.343780 0
M V30 2 C 0.185645 -0.351196 0.056567 0
M V30 3 C -1.164786 -0.635199 -0.612979 0
M V30 4 C -2.330093 -0.036292 0.147326 0 VAL=3
M V30 5 O... | false | train | [H]OC1(C([H])([H])C([H])O)C([H])([H])C([H])C([H])C1([H])[H] | [O][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | QGMKCAZXZBYWCH-UHFFFAOYSA-N | 1-(2-hydroxyethyl)cyclopentan-1-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the 3D molecular structure in XYZ format (following optimization using B3LYP/6-31G(2df,p) theory) of the molecule with the SMILES OCCC1(O)CCCC1?
Answer: [XYZ]
19
H10 C7 O2
O 0.108 -0.970 1.344
C 0.186 -0.351 0.057
C -1.165 -0.635 -0.613
C -2.330 -0.036 0.147
O -3.127 0.731 -0.333
C 0.520 1.16... | |
22 | 22 | OC1CCC(F)CC1 | [XYZ]
13
H5 C6 O1 F1
O -2.744 0.094 -0.000
C -1.381 0.018 -0.000
C -0.692 -1.195 -0.000
C 0.701 -1.210 0.000
C 1.391 -0.008 0.000
F 2.731 -0.018 0.000
C 0.719 1.208 -0.000
C -0.670 1.220 0.000
H -3.110 -0.796 0.000
H -1.241 -2.133 -0.000
H 1.252 -2.144 0.000
H 1.288 2.130 0.000
H -1.220 2.154 0.000[\XYZ] | [V2000]
ChemNLP 3D
13 13 0 0 0 0 0 0 0 0999 V2000
-2.7445 0.0941 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 0.0183 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6920 -1.1947 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7012 -1.2102 0.0000 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.744462 0.094067 -0.000020 0
M V30 2 C -1.381311 0.018254 -0.000000 0 VAL=3
M V30 3 C -0.691966 -1.194706 -0.000006 0 VAL=3
M V30 4 C 0.701234 -1.210199 0.000001 0 VAL... | false | train | [H]OC1C([H])C([H])C(F)C([H])C1[H] | [O][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1] | QINUPKIQEIKVOV-UHFFFAOYSA-N | 4-fluorocyclohexan-1-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES OC1CCC(F)CC1?
Answer: [XYZ]
13
H5 C6 O1 F1
O -2.744 0.094 -0.000
C -1.381 0.018 -0.000
C -0.692 -1.195 -0.000
C 0.701 -1.210 0.000
C 1.391 -0.008 0.000
F 2.731 -0.018 0.00... | |
25 | 25 | CC1(C2CO2)OCCO1 | [XYZ]
19
H10 C6 O3
C 0.097 2.058 -0.199
C -0.062 0.570 0.076
O -1.070 0.383 1.063
C -1.809 -0.771 0.689
C -1.765 -0.704 -0.837
O -0.499 -0.109 -1.099
C 1.245 -0.039 0.583
C 1.775 -1.319 0.102
O 2.330 -0.076 -0.338
H -0.849 2.469 -0.558
H 0.388 2.585 0.715
H 0.871 2.206 -0.955
H -1.337 -1.689 1.066
H -2.814 -0.688 1.109... | [V2000]
ChemNLP 3D
19 20 0 0 0 0 0 0 0 0999 V2000
0.0970 2.0583 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 0.5703 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 0.3827 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 -0.7712 0.6889 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.097005 2.058308 -0.198648 0
M V30 2 C -0.062403 0.570292 0.075756 0
M V30 3 O -1.069852 0.382683 1.063270 0
M V30 4 C -1.809393 -0.771151 0.688882 0
M V30 5 C -1.7651... | false | train | [H]C([H])([H])C1(C2([H])OC2([H])[H])OC([H])([H])C([H])([H])O1 | [C][C][Branch1][=Branch1][C][C][O][Ring1][Ring1][O][C][C][O][Ring1][Branch2] | IMWOGJNKJLLMMB-UHFFFAOYSA-N | 2-methyl-2-(oxiran-2-yl)-1,3-dioxolane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the three-dimensional molecular structure in XYZ format (after B3LYP/6-31G(2df,p) level of theory optimization) of the compound with the SMILES CC1(C2CO2)OCCO1?
Answer: [XYZ]
19
H10 C6 O3
C 0.097 2.058 -0.199
C -0.062 0.570 0.076
O -1.070 0.383 1.063
C -1.809 -0.771 0.689
C -1.765 -0.704 -0.8... | |
26 | 26 | CCCCC1(C)CN1 | [XYZ]
19
H11 C7 N1
C -3.629 0.071 -0.422
C -2.277 -0.138 0.079
C -1.162 -0.315 0.497
C 0.200 -0.523 0.984
C 1.267 0.136 0.107
C 1.221 1.648 0.059
C 2.562 -0.578 -0.037
N 1.613 -0.515 -1.167
H -4.222 -0.848 -0.362
H -4.153 0.842 0.153
H -3.619 0.389 -1.471
H 0.289 -0.135 2.008
H 0.406 -1.600 1.051
H 1.409 2.077 1.050
H ... | [V2000]
ChemNLP 3D
19 19 0 0 0 0 0 0 0 0999 V2000
-3.6285 0.0706 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -0.1382 0.0788 C 0 0 0 0 0 2 0 0 0 0 0 0
-1.1620 -0.3150 0.4971 C 0 0 0 0 0 2 0 0 0 0 0 0
0.2005 -0.5234 0.9836 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.628534 0.070621 -0.422196 0
M V30 2 C -2.277306 -0.138197 0.078821 0 VAL=2
M V30 3 C -1.162024 -0.315048 0.497109 0 VAL=2
M V30 4 C 0.200481 -0.523446 0.983645 0
M V... | false | train | [H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])CCC([H])([H])[H] | [C][C][C][C][C][Branch1][C][C][C][N][Ring1][Ring2] | HNPDFXVGXBKKTN-UHFFFAOYSA-N | 2-butyl-2-methylaziridine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the content of a XYZ file with the geometry (after optimization on B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CCCCC1(C)CN1?
Answer: [XYZ]
19
H11 C7 N1
C -3.629 0.071 -0.422
C -2.277 -0.138 0.079
C -1.162 -0.315 0.497
C 0.200 -0.523 0.984
C 1.267 0.136 0.107
C 1.221 1.648 0.059... | |
27 | 27 | OC1C2CC3CC1C32 | [XYZ]
16
H8 C7 O1
O -2.379 0.000 -0.393
C -1.240 -0.000 -0.021
C -0.275 -1.114 0.403
C 0.885 -1.294 -0.622
C 1.561 0.000 -0.106
C 0.885 1.294 -0.622
C -0.275 1.114 0.403
C 0.582 -0.000 1.123
H -0.704 -2.003 0.865
H 1.478 -2.173 -0.355
H 0.624 -1.356 -1.683
H 2.649 0.000 -0.034
H 1.478 2.173 -0.355
H 0.624 1.356 -1.683
... | [V2000]
ChemNLP 3D
16 18 0 0 0 0 0 0 0 0999 V2000
-2.3789 0.0000 -0.3933 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.2397 -0.0000 -0.0207 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2753 -1.1138 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 -1.2940 -0.6222 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 18 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.378864 0.000000 -0.393275 0 VAL=1
M V30 2 C -1.239673 -0.000000 -0.020714 0 VAL=3
M V30 3 C -0.275324 -1.113821 0.403290 0
M V30 4 C 0.885303 -1.293967 -0.622178 0
M ... | false | train | [H]C1([H])C2([H])C(O)C3([H])C([H])([H])C1([H])C23[H] | [O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Ring1][=Branch1] | DPVXSWIECUAIAB-UHFFFAOYSA-N | tricyclo[3.1.1.03,6]heptan-2-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES OC1C2CC3CC1C32?
Answer: [XYZ]
16
H8 C7 O1
O -2.379 0.000 -0.393
C -1.240 -0.000 -0.021
C -0.275 -1.114 0.403
C 0.885 -1.294 -0.622
C 1.561 0.000 -0.106
C 0.885 1.294 -0.622
C -0.27... | |
31 | 31 | CC12OC3C4C3C1(C)C42 | [XYZ]
19
H10 C8 O1
C -1.827 -1.406 0.068
C -0.512 -0.690 0.038
O 0.504 -1.370 -0.658
C 1.585 -0.498 -0.503
C 1.545 0.229 0.828
C 1.145 0.949 -0.459
C -0.347 0.822 -0.072
C -1.415 1.835 -0.350
C 0.063 0.093 1.214
H -2.219 -1.547 -0.944
H -1.716 -2.391 0.533
H -2.562 -0.839 0.644
H 2.502 -0.827 -0.972
H 2.390 0.374 1.486... | [V2000]
ChemNLP 3D
19 22 0 0 0 0 0 0 0 0999 V2000
-1.8269 -1.4062 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 -0.6896 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 -1.3704 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 -0.4982 -0.5032 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C -1.826869 -1.406231 0.067930 0
M V30 2 C -0.511729 -0.689637 0.037784 0
M V30 3 O 0.504367 -1.370352 -0.657974 0
M V30 4 C 1.584731 -0.498247 -0.503155 0
M V30 5 C 1.54... | false | train | [H]C([H])([H])C12OC3([H])C4([H])C3([H])C1(C([H])([H])[H])C42[H] | [C][C][O][C][C][C][Ring1][Ring1][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][Branch1][Ring1][Branch2] | CGWTUTSPFGRAFP-UHFFFAOYSA-N | 1,2-dimethyl-3-oxatetracyclo[3.2.0.02,7.04,6]heptane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the content within a XYZ file with optimized molecular geometry (following B3LYP/6-31G(2df,p) theory) of the chemical with the SMILES CC12OC3C4C3C1(C)C42?
Answer: [XYZ]
19
H10 C8 O1
C -1.827 -1.406 0.068
C -0.512 -0.690 0.038
O 0.504 -1.370 -0.658
C 1.585 -0.498 -0.503
C 1.545 0.229 0.... | |
32 | 32 | CC1CCC(CN)CN1 | [XYZ]
15
H6 C7 N2
C 3.150 -0.102 0.000
C 1.649 -0.016 -0.000
N 0.986 -1.184 -0.000
C -0.340 -1.161 -0.000
C -1.096 0.022 0.000
C -0.405 1.238 -0.000
C 0.981 1.213 -0.000
C -2.523 -0.027 0.000
N -3.680 -0.070 0.000
H 3.615 0.887 -0.001
H 3.496 -0.654 0.879
H 3.496 -0.655 -0.879
H -0.848 -2.122 -0.000
H -0.950 2.175 -0.0... | [V2000]
ChemNLP 3D
15 15 0 0 0 0 0 0 0 0999 V2000
3.1505 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 -0.0157 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9858 -1.1836 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
-0.3404 -1.1606 -0.0000 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.150468 -0.101615 0.000025 0
M V30 2 C 1.649184 -0.015702 -0.000022 0 VAL=3
M V30 3 N 0.985819 -1.183601 -0.000022 0 VAL=2
M V30 4 C -0.340438 -1.160623 -0.000010 0 VAL... | false | train | [H]C1NC(C([H])([H])[H])C([H])C([H])C1CN | [C][C][C][C][C][Branch1][Ring1][C][N][C][N][Ring1][Branch2] | XPKIBNPEULOILJ-UHFFFAOYSA-N | (6-methylpiperidin-3-yl)methanamine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the 3D molecular structure in XYZ format (following optimization using B3LYP/6-31G(2df,p) theory) of the molecule with the SMILES CC1CCC(CN)CN1?
Answer: [XYZ]
15
H6 C7 N2
C 3.150 -0.102 0.000
C 1.649 -0.016 -0.000
N 0.986 -1.184 -0.000
C -0.340 -1.161 -0.000
C -1.096 0.022 0.000
C -0.405 1.238 -0.000
... | |
34 | 34 | C1CC23CC1C2CO3 | [XYZ]
16
H8 C7 O1
C -1.693 0.191 0.730
O -1.679 0.026 -0.752
C -0.236 -0.117 -0.619
C 1.008 -1.090 -0.783
C 1.235 -0.486 0.709
C 1.448 0.991 0.385
C 0.491 1.234 -0.511
C -0.352 -0.603 0.791
H -1.643 1.251 0.994
H -2.570 -0.289 1.170
H 0.763 -2.155 -0.790
H 1.770 -0.842 -1.525
H 1.897 -0.987 1.414
H 2.219 1.631 0.788
H ... | [V2000]
ChemNLP 3D
16 18 0 0 0 0 0 0 0 0999 V2000
-1.6931 0.1909 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 0.0264 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 -0.1175 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -1.0903 -0.7828 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C -1.693109 0.190891 0.729735 0
M V30 2 O -1.679441 0.026388 -0.751818 0
M V30 3 C -0.235942 -0.117499 -0.618788 0
M V30 4 C 1.007677 -1.090293 -0.782795 0
M V30 5 C 1.23... | false | train | [H]C1C([H])C23OC([H])([H])C2([H])C1([H])C3([H])[H] | [C][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2][C][O][Ring1][=Branch1] | WIIIYPUBBLHVOF-UHFFFAOYSA-N | 2-oxatricyclo[3.2.1.01,4]octane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the 3D molecular structure in XYZ format (following optimization using B3LYP/6-31G(2df,p) theory) of the chemical with the SMILES C1CC23CC1C2CO3?
Answer: [XYZ]
16
H8 C7 O1
C -1.693 0.191 0.730
O -1.679 0.026 -0.752
C -0.236 -0.117 -0.619
C 1.008 -1.090 -0.783
C 1.235 -0.486 0.709
C 1.4... | |
36 | 36 | CCC(O)CC1(C)CC1 | [XYZ]
21
H12 C8 O1
C 1.700 0.835 1.328
C 1.340 -0.144 0.225
C -0.086 -0.672 0.252
C -1.177 0.421 0.175
O -1.016 1.284 -0.946
C -2.514 -0.182 0.204
C -3.597 -0.704 0.184
C 2.005 0.037 -1.117
C 2.410 -1.113 -0.227
H 2.764 1.090 1.290
H 1.138 1.771 1.236
H 1.495 0.413 2.319
H -0.240 -1.371 -0.580
H -0.258 -1.246 1.172
H -... | [V2000]
ChemNLP 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6999 0.8351 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3397 -0.1436 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -0.6718 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 0.4206 0.1750 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.699940 0.835061 1.327585 0
M V30 2 C 1.339710 -0.143572 0.225031 0
M V30 3 C -0.086099 -0.671796 0.251790 0
M V30 4 C -1.176705 0.420635 0.175033 0
M V30 5 O -1.01597... | false | train | [H]CCC([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | [C][C][C][Branch1][C][O][C][C][Branch1][C][C][C][C][Ring1][Ring2] | NBSFRYPEUMPRJG-UHFFFAOYSA-N | 1-(1-methylcyclopropyl)butan-2-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the three-dimensional molecular structure in XYZ format (after B3LYP/6-31G(2df,p) level of theory optimization) of the compound with the SMILES CCC(O)CC1(C)CC1?
Answer: [XYZ]
21
H12 C8 O1
C 1.700 0.835 1.328
C 1.340 -0.144 0.225
C -0.086 -0.672 0.252
C -1.177 0.421 0.175
O -1.016 1.284 -0.946
C -2.514... | |
37 | 37 | CCCCCNCOC | [XYZ]
24
H15 C7 N1 O1
C -4.610 -0.517 -0.000
C -3.115 -0.844 0.000
C -2.225 0.403 -0.000
C -0.725 0.085 0.000
C 0.132 1.358 -0.000
N 1.580 1.243 0.000
C 2.140 0.119 0.000
O 3.491 0.040 -0.000
C 4.024 -1.277 -0.000
H -5.219 -1.426 0.000
H -4.887 0.069 0.883
H -4.887 0.069 -0.884
H -2.874 -1.460 0.877
H -2.874 -1.460 -0.... | [V2000]
ChemNLP 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-4.6103 -0.5168 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 0.4034 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 0.0849 0.0001 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.610327 -0.516781 -0.000066 0
M V30 2 C -3.114716 -0.844230 0.000043 0
M V30 3 C -2.224524 0.403392 -0.000055 0
M V30 4 C -0.725091 0.084913 0.000054 0
M V30 5 C 0.13... | false | train | [H]C(NC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])[H] | [C][C][C][C][C][N][C][O][C] | ADMNVJZFBAJOMH-UHFFFAOYSA-N | N-(methoxymethyl)pentan-1-amine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the content within a XYZ file with optimized molecular geometry (following B3LYP/6-31G(2df,p) theory) of the compound with the SMILES CCCCCNCOC?
Answer: [XYZ]
24
H15 C7 N1 O1
C -4.610 -0.517 -0.000
C -3.115 -0.844 0.000
C -2.225 0.403 -0.000
C -0.725 0.085 0.000
C 0.132 1.358 -0.000
N 1.580 1... | |
41 | 41 | CC1CCCC(CN)N1 | [XYZ]
15
H6 C7 N2
C -2.413 -1.489 0.000
C -1.339 -0.434 -0.000
N -0.076 -0.873 -0.000
C 0.908 0.034 0.000
C 0.698 1.415 0.000
C -0.616 1.865 0.000
C -1.646 0.933 -0.000
C 2.256 -0.476 0.000
N 3.351 -0.849 -0.000
H -3.413 -1.049 -0.000
H -2.311 -2.132 -0.879
H -2.311 -2.132 0.880
H 1.539 2.097 0.000
H -0.833 2.928 0.000... | [V2000]
ChemNLP 3D
15 15 0 0 0 0 0 0 0 0999 V2000
-2.4128 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -0.4337 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0759 -0.8732 -0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
0.9076 0.0340 0.0000 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.412798 -1.488684 0.000010 0
M V30 2 C -1.338732 -0.433732 -0.000016 0 VAL=3
M V30 3 N -0.075861 -0.873239 -0.000014 0 VAL=2
M V30 4 C 0.907568 0.033967 0.000002 0 VAL... | false | train | [H]C1C(CN)NC(C([H])([H])[H])C([H])C1[H] | [C][C][C][C][C][C][Branch1][Ring1][C][N][N][Ring1][Branch2] | WHLLXSYTXPBWIW-UHFFFAOYSA-N | (6-methylpiperidin-2-yl)methanamine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the three-dimensional structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CC1CCCC(CN)N1?
Answer: [XYZ]
15
H6 C7 N2
C -2.413 -1.489 0.000
C -1.339 -0.434 -0.000
N -0.076 -0.873 -0.000
C 0.908 0.034 0.000
C 0.698 1.415 0.000
C -0.616 1.865 0... | |
44 | 44 | CCC(C)C1COCO1 | [XYZ]
19
H10 C7 O2
C 2.132 -1.375 -0.280
C 1.251 -0.397 0.522
C 1.499 0.987 0.117
C 1.719 2.120 -0.221
C -0.241 -0.778 0.399
C -1.221 0.129 1.177
O -2.327 0.260 0.296
C -1.760 0.240 -0.987
O -0.692 -0.689 -0.951
H 1.861 -1.339 -1.338
H 3.188 -1.118 -0.179
H 1.986 -2.398 0.081
H 1.509 -0.494 1.587
H 1.914 3.121 -0.516
H... | [V2000]
ChemNLP 3D
19 19 0 0 0 0 0 0 0 0999 V2000
2.1316 -1.3754 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 -0.3968 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 0.9866 0.1172 C 0 0 0 0 0 2 0 0 0 0 0 0
1.7186 2.1196 -0.2210 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.131581 -1.375413 -0.280439 0
M V30 2 C 1.250817 -0.396842 0.521687 0
M V30 3 C 1.499455 0.986627 0.117201 0 VAL=2
M V30 4 C 1.718635 2.119605 -0.221019 0 VAL=2
M V30 ... | false | train | [H]CCC([H])(C([H])([H])[H])C1([H])OC([H])([H])OC1([H])[H] | [C][C][C][Branch1][C][C][C][C][O][C][O][Ring1][Branch1] | GDXKBUMOKBCJKC-UHFFFAOYSA-N | 4-butan-2-yl-1,3-dioxolane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the content of a XYZ file with the geometry (after optimization on B3LYP/6-31G(2df,p) level of theory) of the molecule with the SMILES CCC(C)C1COCO1?
Answer: [XYZ]
19
H10 C7 O2
C 2.132 -1.375 -0.280
C 1.251 -0.397 0.522
C 1.499 0.987 0.117
C 1.719 2.120 -0.221
C -0.241 -0.778 0.399
C -1.221 0.129 1.17... | |
46 | 46 | CCCOC1C2CCC21 | [XYZ]
23
H14 C8 O1
C 3.822 0.333 0.270
C 2.518 0.269 -0.529
C 1.395 -0.408 0.243
O 0.234 -0.431 -0.571
C -0.864 -1.019 0.053
C -1.748 -0.277 1.016
C -1.846 1.203 0.623
C -2.340 0.790 -0.799
C -2.241 -0.688 -0.398
H 4.178 -0.669 0.534
H 4.612 0.823 -0.306
H 3.693 0.894 1.202
H 2.192 1.279 -0.804
H 2.673 -0.275 -1.468
H ... | [V2000]
ChemNLP 3D
23 24 0 0 0 0 0 0 0 0999 V2000
3.8223 0.3326 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 0.2694 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -0.4082 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 -0.4310 -0.5707 O ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.822261 0.332609 0.269799 0
M V30 2 C 2.518202 0.269367 -0.529004 0
M V30 3 C 1.395198 -0.408223 0.243311 0
M V30 4 O 0.233985 -0.431004 -0.570692 0
M V30 5 C -0.86370... | false | train | [H]C([H])([H])C([H])([H])C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])C12[H] | [C][C][C][O][C][C][C][C][C][Ring1][Ring2][Ring1][Branch1] | LVVCOLATJLVPAD-UHFFFAOYSA-N | 5-propoxybicyclo[2.1.0]pentane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the content of a XYZ file with the geometry (after optimization on B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES CCCOC1C2CCC21?
Answer: [XYZ]
23
H14 C8 O1
C 3.822 0.333 0.270
C 2.518 0.269 -0.529
C 1.395 -0.408 0.243
O 0.234 -0.431 -0.571
C -0.864 -1.019 0.053
C -... | |
47 | 47 | CC(O)C(C)C1CCC1 | [XYZ]
23
H14 C8 O1
C -0.812 1.986 0.149
C -0.475 0.544 -0.287
C 0.853 0.076 0.300
C 1.485 -1.251 -0.211
C 2.878 -0.572 -0.124
C 2.163 0.807 -0.111
C -1.625 -0.371 0.152
C -2.729 -0.613 -0.861
O -1.656 -0.859 1.259
H -1.752 2.336 -0.290
H -0.904 2.042 1.238
H -0.020 2.673 -0.166
H -0.414 0.523 -1.384
H 0.760 0.041 1.389... | [V2000]
ChemNLP 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-0.8115 1.9860 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 0.5439 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 0.0758 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 -1.2507 -0.2106 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.811501 1.985995 0.148688 0
M V30 2 C -0.475054 0.543858 -0.286668 0
M V30 3 C 0.853139 0.075830 0.300081 0
M V30 4 C 1.484723 -1.250690 -0.210582 0
M V30 5 C 2.87799... | false | train | [H]C([H])([H])C(O)C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | [C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][Ring1][Ring2] | QSXWYNOBQXKWPF-UHFFFAOYSA-N | 3-cyclobutylbutan-2-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the molecule with the SMILES CC(O)C(C)C1CCC1?
Answer: [XYZ]
23
H14 C8 O1
C -0.812 1.986 0.149
C -0.475 0.544 -0.287
C 0.853 0.076 0.300
C 1.485 -1.251 -0.211
C 2.878 -0.572 -0.124
C 2.163 0.807 -0.111
C -1.625... | |
50 | 50 | CC1CCCC(C)C1C | [XYZ]
21
H12 C9
C 2.550 -0.615 0.000
C 1.211 0.083 -0.000
C 1.160 1.477 -0.000
C -0.060 2.144 -0.000
C -1.239 1.411 -0.000
C -1.222 0.014 -0.000
C -2.538 -0.733 0.000
C 0.014 -0.659 -0.000
C 0.088 -2.169 -0.000
H 2.675 -1.259 -0.879
H 3.368 0.110 0.001
H 2.675 -1.260 0.878
H 2.087 2.042 0.000
H -0.090 3.229 -0.000
H -2... | [V2000]
ChemNLP 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.5501 -0.6148 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 0.0828 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1595 1.4772 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0595 2.1441 -0.0000 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.550147 -0.614771 0.000067 0
M V30 2 C 1.211241 0.082791 -0.000018 0 VAL=3
M V30 3 C 1.159524 1.477212 -0.000005 0 VAL=3
M V30 4 C -0.059524 2.144113 -0.000023 0 VAL=3
... | false | train | [H]C1C([H])C(C([H])([H])[H])C(C([H])([H])[H])C(C([H])([H])[H])C1[H] | [C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C] | DQTVJLHNWPRPPH-UHFFFAOYSA-N | 1,2,3-trimethylcyclohexane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the three-dimensional molecular structure in XYZ format (after B3LYP/6-31G(2df,p) level of theory optimization) of the compound with the SMILES CC1CCCC(C)C1C?
Answer: [XYZ]
21
H12 C9
C 2.550 -0.615 0.000
C 1.211 0.083 -0.000
C 1.160 1.477 -0.000
C -0.060 2.144 -0.000
C -1.239 1.411 -0.... | |
52 | 52 | OC1C2CC3C(CC13)O2 | [XYZ]
19
H10 C7 O2
O -2.238 -0.169 0.073
C -1.030 -0.515 -0.565
C -0.159 0.692 -1.057
C -0.065 1.757 0.060
C 0.952 0.817 0.739
O 0.279 -0.270 1.409
C -0.034 -1.226 0.374
C 1.248 -1.293 -0.459
C 1.294 0.217 -0.666
H -2.000 0.095 0.971
H -1.301 -1.161 -1.408
H -0.382 1.009 -2.076
H 0.419 2.672 -0.295
H -0.972 2.021 0.610... | [V2000]
ChemNLP 3D
19 21 0 0 0 0 0 0 0 0999 V2000
-2.2382 -0.1693 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0301 -0.5154 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 0.6916 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 1.7573 0.0602 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 21 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.238217 -0.169290 0.073488 0
M V30 2 C -1.030088 -0.515404 -0.565423 0
M V30 3 C -0.158956 0.691569 -1.057249 0
M V30 4 C -0.065125 1.757265 0.060246 0
M V30 5 C 0.95... | false | train | [H]OC1([H])C2([H])OC3([H])C([H])([H])C1([H])C3([H])C2([H])[H] | [O][C][C][C][C][C][Branch1][#Branch1][C][C][Ring1][#Branch1][Ring1][Ring2][O][Ring1][#Branch1] | DXMMCHAGGMDDQR-UHFFFAOYSA-N | 2-oxatricyclo[3.2.1.03,6]octan-8-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES OC1C2CC3C(CC13)O2?
Answer: [XYZ]
19
H10 C7 O2
O -2.238 -0.169 0.073
C -1.030 -0.515 -0.565
C -0.159 0.692 -1.057
C -0.065 1.757 0.060
C 0.952 0.817 0.739
O 0.279 -0.270 1.... | |
54 | 54 | CCC1CC2OCC12O | [XYZ]
21
H12 C7 O2
C 3.140 -0.040 0.147
C 1.741 0.352 0.635
C 0.679 0.209 -0.449
C 0.222 -1.222 -0.897
C -1.252 -0.829 -0.655
O -1.701 -1.181 0.672
C -1.377 0.120 1.203
C -0.795 0.585 -0.148
O -1.149 1.837 -0.641
H 3.882 0.060 0.945
H 3.163 -1.078 -0.200
H 3.459 0.595 -0.688
H 1.475 -0.270 1.499
H 1.753 1.391 0.991
H 0... | [V2000]
ChemNLP 3D
21 22 0 0 0 0 0 0 0 0999 V2000
3.1401 -0.0395 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 0.3520 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 0.2095 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -1.2219 -0.8966 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.140136 -0.039522 0.146608 0
M V30 2 C 1.741043 0.352041 0.634981 0
M V30 3 C 0.678643 0.209496 -0.448586 0
M V30 4 C 0.222446 -1.221862 -0.896619 0
M V30 5 C -1.25204... | false | train | [H]OC12C([H])([H])OC1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])[H] | [C][C][C][C][C][O][C][C][Ring1][=Branch1][Ring1][Ring2][O] | YMKGMVWGBFBBLV-UHFFFAOYSA-N | 5-ethyl-2-oxabicyclo[2.2.0]hexan-4-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the 3D molecular structure in XYZ format (following optimization using B3LYP/6-31G(2df,p) theory) of the compound with the SMILES CCC1CC2OCC12O?
Answer: [XYZ]
21
H12 C7 O2
C 3.140 -0.040 0.147
C 1.741 0.352 0.635
C 0.679 0.209 -0.449
C 0.222 -1.222 -0.897
C -1.252 -0.829 -0.655
O -1.70... | |
62 | 62 | CCC1COC(CO)C1 | [XYZ]
15
H6 C7 O2
O 2.901 -1.225 -0.147
C 2.479 0.085 0.177
C 0.991 0.225 0.100
C -0.022 -0.676 0.146
C -1.247 0.079 0.011
C -0.858 1.385 -0.104
O 0.492 1.487 -0.058
C -2.569 -0.420 -0.001
C -3.689 -0.862 -0.009
H 2.583 -1.421 -1.036
H 2.836 0.266 1.198
H 2.945 0.852 -0.462
H 0.068 -1.742 0.272
H -1.406 2.304 -0.225
H ... | [V2000]
ChemNLP 3D
15 15 0 0 0 0 0 0 0 0999 V2000
2.9005 -1.2254 -0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 0.0849 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 0.2251 0.0997 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0222 -0.6759 0.1457 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.900542 -1.225445 -0.147209 0
M V30 2 C 2.479150 0.084907 0.176647 0
M V30 3 C 0.991381 0.225083 0.099693 0 VAL=3
M V30 4 C -0.022232 -0.675874 0.145714 0 VAL=3
M V30 ... | false | train | [H]CCC1C([H])OC(C([H])([H])O[H])C1[H] | [C][C][C][C][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] | JTJUOORYHIGSGL-UHFFFAOYSA-N | (4-ethyloxolan-2-yl)methanol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CCC1COC(CO)C1?
Answer: [XYZ]
15
H6 C7 O2
O 2.901 -1.225 -0.147
C 2.479 0.085 0.177
C 0.991 0.225 0.100
C -0.022 -0.676 0.146
C -1.247 0.079 0.011
C -0.858 1.385 -0.... | |
63 | 63 | CC1C2(O)C3NC3C12O | [XYZ]
18
H9 C6 N1 O2
C -0.493 2.317 -0.088
C 0.432 1.110 -0.064
C 0.447 -0.177 0.766
O 1.485 -0.497 1.624
C -0.892 -0.980 0.798
N -1.957 -0.243 0.068
C -0.930 -1.019 -0.676
C 0.402 -0.226 -0.765
O 1.278 -0.657 -1.746
H -0.301 2.957 0.782
H -0.290 2.919 -0.982
H -1.539 2.027 -0.087
H 1.483 1.424 -0.077
H 1.425 0.073 2.4... | [V2000]
ChemNLP 3D
18 20 0 0 0 0 0 0 0 0999 V2000
-0.4926 2.3174 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 1.1098 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 -0.1771 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -0.4969 1.6243 O ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.492631 2.317438 -0.088281 0
M V30 2 C 0.431778 1.109774 -0.063709 0
M V30 3 C 0.447241 -0.177102 0.765898 0
M V30 4 O 1.485002 -0.496891 1.624331 0
M V30 5 C -0.8919... | false | train | [H]OC12C3([H])N([H])C3([H])C1(O[H])C2([H])C([H])([H])[H] | [C][C][C][Branch1][C][O][C][N][C][Ring1][Ring1][C][Ring1][#Branch1][Ring1][=Branch1][O] | ZWSWMLVBDKYBJH-UHFFFAOYSA-N | 6-methyl-3-azatricyclo[3.1.0.02,4]hexane-1,5-diol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the geometry in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CC1C2(O)C3NC3C12O?
Answer: [XYZ]
18
H9 C6 N1 O2
C -0.493 2.317 -0.088
C 0.432 1.110 -0.064
C 0.447 -0.177 0.766
O 1.485 -0.497 1.624
C -0.892 -0.980 0.798
N -1.957 -0.243 0.06... | |
67 | 67 | NC1CCC(N)O1 | [XYZ]
13
H6 C4 N2 O1
N -2.387 -0.567 0.000
C -1.117 0.008 -0.005
C -0.694 1.294 0.002
C 0.743 1.279 0.011
C 1.094 -0.039 -0.002
N 2.312 -0.703 -0.093
O -0.000 -0.833 -0.010
H -2.538 -1.178 -0.796
H -2.570 -1.105 0.842
H -1.340 2.158 0.006
H 1.412 2.124 0.021
H 3.088 -0.122 0.197
H 2.316 -1.578 0.417[\XYZ] | [V2000]
ChemNLP 3D
13 13 0 0 0 0 0 0 0 0999 V2000
-2.3869 -0.5666 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 0.0079 -0.0046 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6943 1.2942 0.0022 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7430 1.2785 0.0105 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 N -2.386862 -0.566634 0.000472 0
M V30 2 C -1.117257 0.007948 -0.004576 0 VAL=3
M V30 3 C -0.694334 1.294211 0.002164 0 VAL=3
M V30 4 C 0.742990 1.278517 0.010543 0 VAL=3
... | false | train | [H]C1C([H])C(N([H])[H])OC1N([H])[H] | [N][C][C][C][C][Branch1][C][N][O][Ring1][=Branch1] | URAOFAZLLGPUPM-UHFFFAOYSA-N | oxolane-2,5-diamine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the molecular geometry in XYZ format (optimized with B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES NC1CCC(N)O1?
Answer: [XYZ]
13
H6 C4 N2 O1
N -2.387 -0.567 0.000
C -1.117 0.008 -0.005
C -0.694 1.294 0.002
C 0.743 1.279 0.011
C 1.094 -0.039 -0.002
N 2.312 -0.703 -0.093
O... | |
70 | 70 | C1OCC23CCC2C1C3 | [XYZ]
21
H12 C8 O1
C -1.676 -0.371 -1.070
C -2.080 -0.122 0.455
C -0.560 0.214 0.672
C 0.475 1.356 0.959
C 0.979 1.036 -0.528
C 1.900 -0.177 -0.531
O 1.209 -1.348 -0.130
C 0.228 -1.112 0.870
C -0.532 0.656 -0.766
H -1.332 -1.392 -1.235
H -2.409 -0.103 -1.834
H -2.732 0.751 0.546
H -2.510 -0.958 1.015
H 0.040 2.356 1.02... | [V2000]
ChemNLP 3D
21 23 0 0 0 0 0 0 0 0999 V2000
-1.6763 -0.3708 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 -0.1220 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 0.2144 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 1.3561 0.9588 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C -1.676271 -0.370816 -1.069948 0
M V30 2 C -2.079669 -0.121997 0.455479 0
M V30 3 C -0.559930 0.214391 0.671911 0
M V30 4 C 0.474763 1.356122 0.958830 0
M V30 5 C 0.9791... | false | train | [H]C1([H])OC([H])([H])C23C([H])([H])C([H])([H])C2([H])C1([H])C3([H])[H] | [C][O][C][C][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C][Ring1][=Branch1] | ACXFHYWULXVHPR-UHFFFAOYSA-N | 7-oxatricyclo[3.3.1.01,4]nonane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES C1OCC23CCC2C1C3?
Answer: [XYZ]
21
H12 C8 O1
C -1.676 -0.371 -1.070
C -2.080 -0.122 0.455
C -0.560 0.214 0.672
C 0.475 1.356 0.959
C 0.979 1.036 -0.528
C 1.900 -0.17... | |
72 | 72 | CCCC(O)C1CC1C | [XYZ]
21
H12 C8 O1
C 2.569 -1.117 -0.715
C 2.355 0.096 0.165
C 1.818 1.391 -0.395
C 0.980 0.577 0.566
C -0.283 -0.121 0.108
O -0.477 -1.365 0.769
C -1.510 0.809 0.277
C -2.751 0.232 -0.221
C -3.768 -0.243 -0.649
H 1.855 -1.154 -1.543
H 3.573 -1.103 -1.150
H 2.456 -2.044 -0.144
H 3.108 0.208 0.940
H 2.236 2.333 -0.057
H... | [V2000]
ChemNLP 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.5685 -1.1174 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 0.0963 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 1.3910 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 0.5773 0.5665 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.568502 -1.117353 -0.714535 0
M V30 2 C 2.354564 0.096304 0.164634 0
M V30 3 C 1.818130 1.391039 -0.395361 0
M V30 4 C 0.979816 0.577326 0.566484 0
M V30 5 C -0.283158... | false | train | [H]CCC([H])([H])C([H])(O[H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | [C][C][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C] | JGMNDKZDGMNXPV-UHFFFAOYSA-N | 1-(2-methylcyclopropyl)butan-1-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the three-dimensional structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CCCC(O)C1CC1C?
Answer: [XYZ]
21
H12 C8 O1
C 2.569 -1.117 -0.715
C 2.355 0.096 0.165
C 1.818 1.391 -0.395
C 0.980 0.577 0.566
C -0.283 -0.121 0.108
O -0.477 -1.365 0.... | |
73 | 73 | CC1OCC2CCCC21 | [XYZ]
17
H8 C8 O1
C -2.485 -1.142 -0.000
C -1.300 -0.246 0.000
C 0.042 -0.435 -0.000
C 1.117 -1.488 0.000
C 2.377 -0.630 0.000
C 2.100 0.688 -0.000
C 0.655 0.867 -0.000
C -0.356 1.772 -0.000
O -1.555 1.106 0.000
H -3.115 -0.978 -0.882
H -2.162 -2.185 -0.001
H -3.114 -0.979 0.883
H 1.080 -2.147 0.878
H 1.081 -2.147 -0.8... | [V2000]
ChemNLP 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-2.4854 -1.1417 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2995 -0.2456 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0417 -0.4351 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1169 -1.4882 0.0000 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.485427 -1.141719 -0.000006 0
M V30 2 C -1.299533 -0.245619 0.000036 0 VAL=3
M V30 3 C 0.041660 -0.435139 -0.000023 0 VAL=3
M V30 4 C 1.116884 -1.488247 0.000001 0
M ... | false | train | [H]C1OC(C([H])([H])[H])C2C1C([H])C([H])C2([H])[H] | [C][C][O][C][C][C][C][C][C][Ring1][Branch1][Ring1][Branch2] | LASIRHSMOQDBMN-UHFFFAOYSA-N | 3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the data from a XYZ file containing optimized geometry (using B3LYP/6-31G(2df,p) theory) of the chemical with the SMILES CC1OCC2CCCC21?
Answer: [XYZ]
17
H8 C8 O1
C -2.485 -1.142 -0.000
C -1.300 -0.246 0.000
C 0.042 -0.435 -0.000
C 1.117 -1.488 0.000
C 2.377 -0.630 0.000
C 2.100 0.688 -0.000
C... | |
75 | 75 | OC1CC2C(O)CCC12 | [XYZ]
19
H10 C7 O2
O 2.620 -0.423 -0.334
C 1.416 -0.474 0.424
C 1.000 0.915 0.952
C 0.238 1.563 -0.222
C -0.523 0.387 -0.870
C 0.223 -0.932 -0.434
C -1.043 -1.409 0.344
C -1.741 -0.102 -0.064
O -2.818 0.370 0.160
H 2.487 0.179 -1.074
H 1.630 -1.176 1.235
H 0.333 0.800 1.814
H 1.869 1.489 1.283
H -0.436 2.365 0.092
H 0.... | [V2000]
ChemNLP 3D
19 20 0 0 0 0 0 0 0 0999 V2000
2.6196 -0.4233 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -0.4739 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 0.9150 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2376 1.5631 -0.2220 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.619648 -0.423262 -0.334150 0
M V30 2 C 1.416291 -0.473880 0.424323 0
M V30 3 C 1.000379 0.914985 0.952270 0
M V30 4 C 0.237560 1.563123 -0.221999 0
M V30 5 C -0.52299... | false | train | [H]OC1([H])C([H])([H])C([H])([H])C2([H])C(O)C([H])([H])C12[H] | [O][C][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch2][Ring1][=Branch1] | MQAVVHVOSGCSCL-UHFFFAOYSA-N | bicyclo[3.2.0]heptane-2,6-diol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you generate the 3D molecular structure in XYZ format (following optimization using B3LYP/6-31G(2df,p) theory) of the molecule with the SMILES OC1CC2C(O)CCC12?
Answer: [XYZ]
19
H10 C7 O2
O 2.620 -0.423 -0.334
C 1.416 -0.474 0.424
C 1.000 0.915 0.952
C 0.238 1.563 -0.222
C -0.523 0.387 -0.870
C 0.223 -0.93... | |
76 | 76 | CCCOC(CC)CO | [XYZ]
19
H10 C7 O2
C 1.449 2.401 0.178
C 1.785 1.008 -0.360
C 0.860 -0.081 0.201
O -0.465 0.217 -0.202
C -1.450 -0.494 0.535
C -2.777 -0.130 0.061
C -3.883 0.153 -0.312
C 1.292 -1.439 -0.346
O 2.159 -2.120 0.134
H 0.417 2.668 -0.059
H 1.571 2.443 1.265
H 2.110 3.154 -0.263
H 1.707 0.998 -1.454
H 2.814 0.730 -0.108
H 0.... | [V2000]
ChemNLP 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.4494 2.4013 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 1.0082 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -0.0809 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 0.2171 -0.2020 O ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.449402 2.401321 0.177571 0
M V30 2 C 1.784777 1.008172 -0.360010 0
M V30 3 C 0.859629 -0.080887 0.201341 0
M V30 4 O -0.464738 0.217134 -0.201974 0
M V30 5 C -1.44965... | false | train | [H]CCC([H])([H])OC([H])(C([H])O)C([H])([H])C([H])([H])[H] | [C][C][C][O][C][Branch1][Ring1][C][C][C][O] | DMGHGPMEWIGQDR-UHFFFAOYSA-N | 2-propoxybutan-1-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the molecular geometry in XYZ format (optimized with B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CCCOC(CC)CO?
Answer: [XYZ]
19
H10 C7 O2
C 1.449 2.401 0.178
C 1.785 1.008 -0.360
C 0.860 -0.081 0.201
O -0.465 0.217 -0.202
C -1.450 -0.494 0.535
C -2.777 -0.130 0.061
C -3.883 0.15... | |
80 | 80 | OC(C1CO1)C(F)(F)F | [XYZ]
12
H3 C4 O2 F3
F -2.188 0.806 -0.189
C -1.257 -0.113 -0.012
F -1.500 -0.769 1.133
F -1.325 -1.006 -1.014
C 0.166 0.500 0.034
O 0.331 1.687 -0.028
C 1.272 -0.509 0.139
C 2.494 -0.288 -0.668
O 2.478 -0.029 0.722
H 0.989 -1.524 0.407
H 3.069 -1.155 -0.988
H 2.540 0.593 -1.305[\XYZ] | [V2000]
ChemNLP 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-2.1883 0.8058 -0.1891 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 -0.1134 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5002 -0.7688 1.1334 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 -1.0055 -1.0138 F ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 F -2.188297 0.805825 -0.189122 0
M V30 2 C -1.256764 -0.113430 -0.011690 0
M V30 3 F -1.500167 -0.768756 1.133429 0
M V30 4 F -1.325042 -1.005504 -1.013816 0
M V30 5 C 0.... | false | train | [H]C1([H])OC1([H])C(O)C(F)(F)F | [O][C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] | CLBHWTVAYZVYMV-UHFFFAOYSA-N | 2,2,2-trifluoro-1-(oxiran-2-yl)ethanol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the molecule with the SMILES OC(C1CO1)C(F)(F)F?
Answer: [XYZ]
12
H3 C4 O2 F3
F -2.188 0.806 -0.189
C -1.257 -0.113 -0.012
F -1.500 -0.769 1.133
F -1.325 -1.006 -1.014
C 0.166 0.500 0.034
O 0.33... | |
82 | 82 | CC12CC(C1O)C21CO1 | [XYZ]
19
H10 C7 O2
C -0.369 2.144 -0.110
C -0.287 0.659 0.100
C -0.557 -0.156 1.419
C -0.171 -1.250 0.369
C -1.063 -0.479 -0.661
O -2.459 -0.551 -0.615
C 0.926 -0.272 -0.060
C 2.104 -0.316 -0.912
O 2.193 -0.106 0.523
H -1.387 2.507 0.062
H 0.303 2.676 0.572
H -0.090 2.410 -1.136
H 0.149 0.002 2.236
H -1.581 -0.163 1.80... | [V2000]
ChemNLP 3D
19 21 0 0 0 0 0 0 0 0999 V2000
-0.3687 2.1440 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 0.6591 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 -0.1563 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -1.2499 0.3687 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.368730 2.144046 -0.109910 0
M V30 2 C -0.287213 0.659107 0.100075 0
M V30 3 C -0.557309 -0.156343 1.419145 0
M V30 4 C -0.171330 -1.249926 0.368699 0
M V30 5 C -1.06... | false | train | [H]OC1([H])C2([H])C([H])([H])C1(C([H])([H])[H])C21OC1([H])[H] | [C][C][C][C][Branch1][Branch1][C][Ring1][Ring2][O][C][Ring1][=Branch1][C][O][Ring1][Ring1] | IIOVUABQQKWABU-UHFFFAOYSA-N | 1-methylspiro[bicyclo[1.1.1]pentane-4,2'-oxirane]-2-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the data from a XYZ file containing optimized geometry (using B3LYP/6-31G(2df,p) theory) of the chemical with the SMILES CC12CC(C1O)C21CO1?
Answer: [XYZ]
19
H10 C7 O2
C -0.369 2.144 -0.110
C -0.287 0.659 0.100
C -0.557 -0.156 1.419
C -0.171 -1.250 0.369
C -1.063 -0.479 -0.661
O -2.459 -0.551 -0.615
C ... | |
83 | 83 | OCCCCCC1CC1 | [XYZ]
21
H12 C8 O1
O -4.506 0.266 -0.267
C -3.223 -0.329 -0.375
C -2.261 0.522 0.461
C -0.896 0.014 0.434
C 0.224 -0.428 0.401
C 1.592 -0.940 0.347
C 2.517 -0.100 -0.523
C 3.211 1.104 0.053
C 4.004 -0.135 -0.288
H -5.125 -0.256 -0.784
H -3.220 -1.362 0.005
H -2.874 -0.358 -1.417
H -2.296 1.552 0.084
H -2.639 0.559 1.49... | [V2000]
ChemNLP 3D
21 21 0 0 0 0 0 0 0 0999 V2000
-4.5056 0.2664 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -0.3289 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 0.5224 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 0.0141 0.4335 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 21 0 0 0
M V30 BEGIN ATOM
M V30 1 O -4.505614 0.266386 -0.266610 0
M V30 2 C -3.223315 -0.328938 -0.374648 0
M V30 3 C -2.261154 0.522366 0.460753 0
M V30 4 C -0.895509 0.014064 0.433510 0 VAL=2
M V30 5 C... | false | train | [H]OC([H])([H])C([H])([H])CCC([H])([H])C1([H])C([H])([H])C1([H])[H] | [O][C][C][C][C][C][C][C][C][Ring1][Ring1] | MFVJXTZKDXQYDR-UHFFFAOYSA-N | 5-cyclopropylpentan-1-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the content of a XYZ file with the geometry (after optimization on B3LYP/6-31G(2df,p) level of theory) of the molecule with the SMILES OCCCCCC1CC1?
Answer: [XYZ]
21
H12 C8 O1
O -4.506 0.266 -0.267
C -3.223 -0.329 -0.375
C -2.261 0.522 0.461
C -0.896 0.014 0.434
C 0.224 -0.428 0.401
C 1... | |
85 | 85 | CCC12OCOC1C2C | [XYZ]
21
H12 C7 O2
C -2.832 0.067 -0.398
C -1.794 -0.386 0.635
C -0.380 -0.082 0.213
O 0.061 -0.783 -0.944
C 1.225 -1.478 -0.541
O 1.872 -0.671 0.426
C 0.827 0.000 1.097
C 0.300 1.262 0.431
C 1.067 1.986 -0.649
H -2.789 1.150 -0.551
H -2.648 -0.415 -1.363
H -3.845 -0.190 -0.075
H -1.982 0.104 1.598
H -1.887 -1.466 0.80... | [V2000]
ChemNLP 3D
21 22 0 0 0 0 0 0 0 0999 V2000
-2.8321 0.0665 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 -0.3863 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3803 -0.0819 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 -0.7827 -0.9443 O ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.832074 0.066502 -0.398465 0
M V30 2 C -1.793734 -0.386302 0.635212 0
M V30 3 C -0.380252 -0.081876 0.212918 0
M V30 4 O 0.060971 -0.782656 -0.944325 0
M V30 5 C 1.22... | false | train | [H]C1([H])OC2([H])C([H])(C([H])([H])[H])C2(C([H])([H])C([H])([H])[H])O1 | [C][C][C][O][C][O][C][Ring1][Branch1][C][Ring1][=Branch1][C] | JDDRJQPQZUNQBD-UHFFFAOYSA-N | 1-ethyl-6-methyl-2,4-dioxabicyclo[3.1.0]hexane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the content within a XYZ file with optimized molecular geometry (following B3LYP/6-31G(2df,p) theory) of the molecule with the SMILES CCC12OCOC1C2C?
Answer: [XYZ]
21
H12 C7 O2
C -2.832 0.067 -0.398
C -1.794 -0.386 0.635
C -0.380 -0.082 0.213
O 0.061 -0.783 -0.944
C 1.225 -1.478 -0.541
... | |
86 | 86 | CC1(C2(O)CCC2)CC1 | [XYZ]
23
H14 C8 O1
C 0.744 1.841 -0.000
C 0.890 0.329 0.000
C 2.071 -0.235 -0.756
C 2.071 -0.235 0.756
C -0.404 -0.481 -0.000
O -0.035 -1.849 -0.000
C -1.445 -0.063 1.092
C -2.281 0.659 0.000
C -1.445 -0.062 -1.092
H 1.732 2.311 0.000
H 0.212 2.206 -0.886
H 0.212 2.206 0.886
H 1.946 -1.192 -1.247
H 2.718 0.466 -1.273
H... | [V2000]
ChemNLP 3D
23 24 0 0 0 0 0 0 0 0999 V2000
0.7438 1.8413 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 -0.2349 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 -0.2349 0.7560 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.743821 1.841287 -0.000024 0
M V30 2 C 0.889863 0.329439 0.000007 0
M V30 3 C 2.070690 -0.234926 -0.755950 0
M V30 4 C 2.070653 -0.234916 0.756027 0
M V30 5 C -0.40424... | false | train | [H]OC1(C2(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H] | [C][C][Branch1][#Branch2][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][Ring1][Branch2] | MPHVUZCGRUFXFP-UHFFFAOYSA-N | 1-(1-methylcyclopropyl)cyclobutan-1-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the 3D-structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the compound with the SMILES CC1(C2(O)CCC2)CC1?
Answer: [XYZ]
23
H14 C8 O1
C 0.744 1.841 -0.000
C 0.890 0.329 0.000
C 2.071 -0.235 -0.756
C 2.071 -0.235 0.756
C -0.404 -0.481 -0.000
O -0.035 -1.849 -0.000
C -1... | |
89 | 89 | CCCC1C2CCC1O2 | [XYZ]
21
H12 C8 O1
C -3.695 0.013 0.084
C -2.294 0.537 -0.241
C -1.217 -0.555 -0.177
C 0.173 -0.046 -0.529
C 0.955 0.735 0.591
O 1.243 -0.560 1.214
C 1.380 -0.990 -0.181
C 2.576 -0.146 -0.653
C 2.283 1.043 -0.121
H -4.443 0.811 0.033
H -3.996 -0.771 -0.619
H -3.732 -0.416 1.092
H -2.294 0.990 -1.242
H -2.036 1.345 0.45... | [V2000]
ChemNLP 3D
21 22 0 0 0 0 0 0 0 0999 V2000
-3.6951 0.0131 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2938 0.5374 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2174 -0.5550 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1733 -0.0461 -0.5286 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.695081 0.013145 0.084203 0
M V30 2 C -2.293846 0.537352 -0.240941 0
M V30 3 C -1.217366 -0.554989 -0.176618 0
M V30 4 C 0.173341 -0.046118 -0.528648 0
M V30 5 C 0.95... | false | train | [H]C1C([H])C2([H])OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])[H] | [C][C][C][C][C][C][C][C][Ring1][Branch1][O][Ring1][Branch1] | WECLMIGXJITUOR-UHFFFAOYSA-N | 6-propyl-5-oxabicyclo[2.1.1]hexane | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the content within a XYZ file with optimized molecular geometry (following B3LYP/6-31G(2df,p) theory) of the compound with the SMILES CCCC1C2CCC1O2?
Answer: [XYZ]
21
H12 C8 O1
C -3.695 0.013 0.084
C -2.294 0.537 -0.241
C -1.217 -0.555 -0.177
C 0.173 -0.046 -0.529
C 0.955 0.735 0.591
O ... | |
90 | 90 | CCCOCC(O)CN | [XYZ]
14
H5 C6 N1 O2
O 1.422 1.648 0.000
C 1.566 0.458 0.000
C 0.455 -0.574 -0.000
O -0.778 0.065 -0.000
C -1.866 -0.851 0.000
C -3.124 -0.121 0.000
C -4.177 0.454 -0.000
C 2.917 -0.153 -0.000
N 3.964 -0.642 -0.000
H 0.602 -1.225 -0.883
H 0.602 -1.225 0.883
H -1.811 -1.506 -0.886
H -1.811 -1.505 0.886
H -5.105 0.971 -0... | [V2000]
ChemNLP 3D
14 13 0 0 0 0 0 0 0 0999 V2000
1.4218 1.6480 0.0001 O 0 0 0 0 0 1 0 0 0 0 0 0
1.5660 0.4577 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4551 -0.5744 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 0.0654 -0.0000 O ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 13 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.421773 1.648001 0.000095 0 VAL=1
M V30 2 C 1.565996 0.457745 0.000027 0 VAL=3
M V30 3 C 0.455107 -0.574417 -0.000007 0
M V30 4 O -0.778471 0.065418 -0.000039 0
M V30 ... | false | train | [H]CCC([H])([H])OC([H])([H])C(O)CN | [C][C][C][O][C][C][Branch1][C][O][C][N] | AEYVXYOWNDHMAA-UHFFFAOYSA-N | 1-amino-3-propoxypropan-2-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the data from a XYZ file containing optimized geometry (using B3LYP/6-31G(2df,p) theory) of the molecule with the SMILES CCCOCC(O)CN?
Answer: [XYZ]
14
H5 C6 N1 O2
O 1.422 1.648 0.000
C 1.566 0.458 0.000
C 0.455 -0.574 -0.000
O -0.778 0.065 -0.000
C -1.866 -0.851 0.000
C -3.124 -0.121 0.000
C -4.177 0.... | |
91 | 91 | CCCCN1CCNC1 | [XYZ]
21
H12 C7 N2
C 3.923 0.297 -0.627
C 2.839 -0.198 0.334
C 1.421 0.089 -0.167
C 0.343 -0.408 0.804
N -1.012 -0.152 0.342
C -1.674 1.058 0.345
C -2.892 0.815 -0.233
N -3.002 -0.507 -0.594
C -1.860 -1.051 -0.237
H 3.852 1.380 -0.779
H 4.924 0.078 -0.245
H 3.828 -0.180 -1.609
H 2.956 -1.278 0.494
H 2.980 0.270 1.318
H... | [V2000]
ChemNLP 3D
21 21 0 0 0 0 0 0 0 0999 V2000
3.9226 0.2972 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8393 -0.1983 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 0.0895 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3433 -0.4077 0.8043 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.922582 0.297154 -0.627316 0
M V30 2 C 2.839296 -0.198260 0.334484 0
M V30 3 C 1.420543 0.089489 -0.167049 0
M V30 4 C 0.343267 -0.407660 0.804274 0
M V30 5 N -1.01183... | false | train | [H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1[H] | [C][C][C][C][N][C][C][N][C][Ring1][Branch1] | PVYDJRHPECQXDP-UHFFFAOYSA-N | 1-butylimidazolidine | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: What is the three-dimensional structure in XYZ format (after optimization on B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES CCCCN1CCNC1?
Answer: [XYZ]
21
H12 C7 N2
C 3.923 0.297 -0.627
C 2.839 -0.198 0.334
C 1.421 0.089 -0.167
C 0.343 -0.408 0.804
N -1.012 -0.152 0.342
C -1.674 1.058 0.34... | |
92 | 92 | CC1CCC2(CC2)C1O | [XYZ]
19
H10 C8 O1
C -2.822 -0.366 0.000
C -1.439 0.197 0.000
C -1.035 1.477 -0.000
C 0.465 1.643 -0.000
C 0.968 0.206 -0.000
C 2.198 -0.273 -0.747
C 2.197 -0.273 0.747
C -0.241 -0.686 -0.000
O -0.237 -1.900 -0.000
H -2.977 -1.005 0.876
H -3.581 0.420 0.000
H -2.977 -1.005 -0.876
H -1.701 2.334 0.000
H 0.799 2.211 -0.8... | [V2000]
ChemNLP 3D
19 20 0 0 0 0 0 0 0 0999 V2000
-2.8217 -0.3658 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 0.1971 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0353 1.4765 -0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4653 1.6427 -0.0001 C ... | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.821663 -0.365820 0.000076 0
M V30 2 C -1.438561 0.197083 0.000006 0 VAL=3
M V30 3 C -1.035290 1.476515 -0.000036 0 VAL=3
M V30 4 C 0.465263 1.642744 -0.000069 0
M V3... | false | train | [H]C1C(C([H])([H])[H])C(O)C2(C1([H])[H])C([H])([H])C2([H])[H] | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1][O] | OEFALAFZYLVGNH-UHFFFAOYSA-N | 6-methylspiro[2.4]heptan-7-ol | Question: {#What is the|Can you generate the|Can you provide me with the!} {xyz__names__noun} of the {#molecule|compound|chemical!} with the {SMILES__description} {SMILES#}?
Answer: {xyz#} | Question: Can you provide me with the molecular geometry in XYZ format (optimized with B3LYP/6-31G(2df,p) level of theory) of the chemical with the SMILES CC1CCC2(CC2)C1O?
Answer: [XYZ]
19
H10 C8 O1
C -2.822 -0.366 0.000
C -1.439 0.197 0.000
C -1.035 1.477 -0.000
C 0.465 1.643 -0.000
C 0.968 0.206 -0.000
C 2.198 -0.273... |
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