mol_index uint32 0 134k | split stringclasses 1
value | mol_id stringlengths 5 10 | sdf_name stringlengths 5 10 | sdf_block stringlengths 336 2.73k | rdkit_valid bool 1
class | canonical_smiles stringlengths 6 113 | num_atoms uint8 3 29 | num_bonds uint8 2 28 | atomic_numbers listlengths 3 29 | atom_symbols listlengths 3 29 | positions listlengths 3 29 | bond_indices listlengths 2 28 | bond_orders listlengths 2 28 | A float32 0 620k | B float32 0.34 294 | C float32 0.33 191 | mu float32 0 25.2 | alpha float32 9.46 144 | homo float32 -0.43 -0.1 | lumo float32 -0.18 0.19 | gap float32 0.04 0.62 | r2 float32 26.2 3.37k | zpve float32 0.02 0.27 | u0 float32 -714.57 -40.48 | u298 float32 -714.56 -40.48 | h298 float32 -714.56 -40.48 | g298 float32 -714.6 -40.5 | cv float32 6.28 47 | u0_atom float32 -2,608.45 -276.86 | u298_atom float32 -2,626.41 -278.62 | h298_atom float32 -2,643.01 -280.4 | g298_atom float32 -2,417.12 -259.34 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | train | gdb_1 | gdb_1 | gdb_1
-OEChem-03231823243D
5 4 0 0 0 0 0 0 0999 V2000
-0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -0.0060 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 1.4638 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 1.4475 -0.8766 H 0 0 ... | true | [H]C([H])([H])[H] | 5 | 4 | [
6,
1,
1,
1,
1
] | [
"C",
"H",
"H",
"H",
"H"
] | [
[
-0.01270294189453125,
1.0859375,
0.00800323486328125
],
[
0.0021991729736328125,
-0.006000518798828125,
0.0020008087158203125
],
[
1.01171875,
1.4638671875,
0.0002999305725097656
],
[
-0.541015625,
1.447265625,
-0.87646484375
],
[
-0.52392578125,... | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
]
] | [
1,
1,
1,
1
] | 157.711807 | 157.709976 | 157.706985 | 0 | 13.21 | -0.3877 | 0.1171 | 0.5048 | 35.364101 | 0.044749 | -40.478931 | -40.476063 | -40.475117 | -40.498596 | 6.469 | -395.999603 | -398.64328 | -401.014648 | -372.471771 |
1 | train | gdb_2 | gdb_2 | gdb_2
-OEChem-03231823233D
4 3 0 0 0 0 0 0 0999 V2000
-0.0404 1.0241 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 0.0125 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 1.3587 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 1.3435 -0.7755 H 0 0 ... | true | [H]N([H])[H] | 4 | 3 | [
7,
1,
1,
1
] | [
"N",
"H",
"H",
"H"
] | [
[
-0.0404052734375,
1.0244140625,
0.0626220703125
],
[
0.017303466796875,
0.0124969482421875,
-0.02740478515625
],
[
0.916015625,
1.3583984375,
-0.0287933349609375
],
[
-0.5205078125,
1.34375,
-0.775390625
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
]
] | [
1,
1,
1
] | 293.609741 | 293.541107 | 191.393967 | 1.6256 | 9.46 | -0.257 | 0.0829 | 0.3399 | 26.1563 | 0.034358 | -56.525887 | -56.523026 | -56.522083 | -56.54496 | 6.316 | -276.861359 | -278.62027 | -280.399261 | -259.338806 |
3 | train | gdb_4 | gdb_4 | gdb_4
-OEChem-03231823253D
4 3 0 0 0 0 0 0 0999 V2000
0.5995 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 0.0000 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 0.0000 1.0000 H 0 0 ... | true | [H]C#C[H] | 4 | 3 | [
6,
6,
1,
1
] | [
"C",
"C",
"H",
"H"
] | [
[
0.599609375,
0,
1
],
[
-0.599609375,
0,
1
],
[
-1.6611328125,
0,
1
],
[
1.6611328125,
0,
1
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
]
] | [
3,
1,
1
] | 0 | 35.610035 | 35.610035 | 0 | 16.280001 | -0.2845 | 0.0506 | 0.3351 | 59.524799 | 0.026841 | -77.308426 | -77.305527 | -77.304581 | -77.327431 | 8.574 | -385.501984 | -387.237701 | -389.016052 | -365.80072 |
4 | train | gdb_5 | gdb_5 | gdb_5
-OEChem-03231823253D
3 2 0 0 0 0 0 0 0999 V2000
-0.0133 1.1325 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 -0.0192 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 2.1989 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
1 3 1 0 0 0... | true | [H]C#N | 3 | 2 | [
6,
7,
1
] | [
"C",
"N",
"H"
] | [
[
-0.01329803466796875,
1.1328125,
0.00830078125
],
[
0.002300262451171875,
-0.019195556640625,
0.00189971923828125
],
[
-0.027801513671875,
2.19921875,
0.01419830322265625
]
] | [
[
0,
1
],
[
0,
2
]
] | [
3,
1
] | 0 | 44.593884 | 44.593884 | 2.8937 | 12.99 | -0.3604 | 0.0191 | 0.3796 | 48.747601 | 0.016601 | -93.411888 | -93.40937 | -93.408424 | -93.431244 | 6.278 | -301.820526 | -302.906738 | -304.091492 | -288.720032 |
5 | train | gdb_6 | gdb_6 | gdb_6
-OEChem-03231823253D
4 3 0 0 0 0 0 0 0999 V2000
-0.0140 1.1802 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 -0.0197 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 1.7895 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 1.7640 0.0172 H 0 0 ... | true | [H]C([H])=O | 4 | 3 | [
6,
8,
1,
1
] | [
"C",
"O",
"H",
"H"
] | [
[
-0.01399993896484375,
1.1806640625,
0.007801055908203125
],
[
0.002300262451171875,
-0.0196990966796875,
0.0021991729736328125
],
[
0.9150390625,
1.7890625,
0.004001617431640625
],
[
-0.958984375,
1.763671875,
0.0171966552734375
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
]
] | [
2,
1,
1
] | 285.488403 | 38.9823 | 34.29892 | 2.1089 | 14.18 | -0.267 | -0.0406 | 0.2263 | 59.989101 | 0.026603 | -114.483612 | -114.480743 | -114.479805 | -114.505264 | 6.413 | -358.756927 | -360.512695 | -362.291077 | -340.464417 |
6 | train | gdb_7 | gdb_7 | gdb_7
-OEChem-03231823243D
8 7 0 0 0 0 0 0 0999 V2000
-0.0187 1.5256 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.0039 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 1.9397 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 1.9236 -0.8651 H 0 0 ... | true | [H]C([H])([H])C([H])([H])[H] | 8 | 7 | [
6,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
-0.018707275390625,
1.525390625,
0.01039886474609375
],
[
0.0020999908447265625,
-0.0039005279541015625,
0.0020008087158203125
],
[
0.9951171875,
1.939453125,
0.002899169921875
],
[
-0.5419921875,
1.923828125,
-0.865234375
],
[
-0.525390625,
... | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
5
],
[
1,
6
],
[
1,
7
]
] | [
1,
1,
1,
1,
1,
1,
1
] | 80.46225 | 19.90649 | 19.90633 | 0 | 23.950001 | -0.3385 | 0.1041 | 0.4426 | 109.503098 | 0.074542 | -79.764153 | -79.760666 | -79.75972 | -79.78727 | 10.098 | -670.788269 | -675.710449 | -679.86084 | -626.927307 |
7 | train | gdb_8 | gdb_8 | gdb_8
-OEChem-03231823253D
6 5 0 0 0 0 0 0 0999 V2000
-0.0083 1.3905 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -0.0250 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 1.8156 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 1.7992 -0.8739 H 0 0 ... | true | [H]OC([H])([H])[H] | 6 | 5 | [
6,
8,
1,
1,
1,
1
] | [
"C",
"O",
"H",
"H",
"H",
"H"
] | [
[
-0.00830078125,
1.390625,
-0.0055999755859375
],
[
-0.00800323486328125,
-0.024993896484375,
0.020294189453125
],
[
1.0068359375,
1.8154296875,
0.0034999847412109375
],
[
-0.54638671875,
1.798828125,
-0.8740234375
],
[
-0.52294921875,
1.72558... | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
5
]
] | [
1,
1,
1,
1,
1
] | 127.834969 | 24.858721 | 23.97872 | 1.5258 | 16.969999 | -0.2653 | 0.0784 | 0.3437 | 83.793999 | 0.051208 | -115.679138 | -115.675819 | -115.674873 | -115.701874 | 8.751 | -481.10675 | -484.355377 | -487.319733 | -450.124115 |
8 | train | gdb_9 | gdb_9 | gdb_9
-OEChem-03231823253D
7 6 0 0 0 0 0 0 0999 V2000
-0.0178 1.4644 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 0.0095 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 -1.1918 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 1.8743 0.0026 H 0 0 ... | true | [H]C#CC([H])([H])[H] | 7 | 6 | [
6,
6,
6,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"H",
"H",
"H",
"H"
] | [
[
-0.0178070068359375,
1.46484375,
0.010101318359375
],
[
0.0020999908447265625,
0.00949859619140625,
0.0020008087158203125
],
[
0.0182952880859375,
-1.19140625,
-0.0045013427734375
],
[
0.99755859375,
1.8740234375,
0.0025997161865234375
],
[
-0.54... | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
2,
6
]
] | [
1,
1,
1,
1,
3,
1
] | 160.280411 | 8.59323 | 8.59321 | 0.7156 | 28.780001 | -0.2609 | 0.0613 | 0.3222 | 177.196304 | 0.05541 | -116.60955 | -116.605553 | -116.604607 | -116.633774 | 12.482 | -670.268066 | -673.980408 | -677.53717 | -631.346863 |
9 | train | gdb_10 | gdb_10 | gdb_10
-OEChem-03231823253D
6 5 0 0 0 0 0 0 0999 V2000
-0.0179 1.4671 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.0104 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 -1.1445 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 1.8609 0.0025 H 0 0... | true | [H]C([H])([H])C#N | 6 | 5 | [
6,
6,
7,
1,
1,
1
] | [
"C",
"C",
"N",
"H",
"H",
"H"
] | [
[
-0.0178985595703125,
1.466796875,
0.010101318359375
],
[
0.0017004013061523438,
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],
[
0.0177001953125,
-1.14453125,
-0.004199981689453125
],
[
1.001953125,
1.861328125,
0.0025005340576171875
],
[
-0.54394... | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
1,
2
]
] | [
1,
1,
1,
1,
3
] | 159.035675 | 9.22327 | 9.22324 | 3.8266 | 24.450001 | -0.3264 | 0.0376 | 0.364 | 160.722305 | 0.045286 | -132.718155 | -132.714569 | -132.713623 | -132.742142 | 10.287 | -589.812012 | -592.893738 | -595.857422 | -557.125732 |
11 | train | gdb_12 | gdb_12 | gdb_12
-OEChem-03231823253D
6 5 0 0 0 0 0 0 0999 V2000
-0.0259 1.3461 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -0.0117 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -0.6526 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 1.8850 0.0037 H 0 0... | true | [H]C(=O)N([H])[H] | 6 | 5 | [
7,
6,
8,
1,
1,
1
] | [
"N",
"C",
"O",
"H",
"H",
"H"
] | [
[
-0.0258941650390625,
1.345703125,
0.00890350341796875
],
[
0.0465087890625,
-0.0117034912109375,
0.0011997222900390625
],
[
1.072265625,
-0.65283203125,
-0.01110076904296875
],
[
0.8251953125,
1.884765625,
0.00370025634765625
],
[
-0.908203125,
... | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
5
]
] | [
1,
1,
1,
2,
1
] | 73.847198 | 11.34793 | 9.83639 | 3.7286 | 21.57 | -0.2543 | 0.0302 | 0.2845 | 145.3078 | 0.045279 | -169.860794 | -169.856903 | -169.855957 | -169.88559 | 10.89 | -542.642822 | -545.536865 | -548.499939 | -510.206848 |
12 | train | gdb_13 | gdb_13 | gdb_13
-OEChem-03231823243D
11 10 0 0 0 0 0 0 0999 V2000
-0.0311 1.5408 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 0.0109 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 -0.5258 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 1.9646 0.0310 H 0 0... | true | [H]C([H])([H])C([H])([H])C([H])([H])[H] | 11 | 10 | [
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
-0.031097412109375,
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0.031890869140625
],
[
0.01219940185546875,
0.01090240478515625,
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],
[
0.7216796875,
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],
[
0.9794921875,
1.96484375,
0.031005859375
],
[
-0.55859375,
1.948242187... | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
6
],
[
1,
7
],
[
2,
8
],
[
2,
9
],
[
2,
10
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29.45018 | 8.37701 | 7.42076 | 0.0597 | 34.75 | -0.323 | 0.0949 | 0.4179 | 227.136093 | 0.103182 | -119.052475 | -119.047928 | -119.046982 | -119.078156 | 14.84 | -947.522888 | -954.444946 | -960.373657 | -882.773376 |
14 | train | gdb_15 | gdb_15 | gdb_15
-OEChem-03231823253D
9 8 0 0 0 0 0 0 0999 V2000
-0.0148 1.3924 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -0.0136 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 -0.5533 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 1.8102 0.0047 H 0 0... | true | [H]C([H])([H])OC([H])([H])[H] | 9 | 8 | [
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
-0.014801025390625,
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],
[
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],
[
1.0048828125,
1.810546875,
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],
[
-0.546875,
1.79296875,
... | [
[
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[
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3
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[
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[
0,
5
],
[
1,
2
],
[
2,
6
],
[
2,
7
],
[
2,
8
]
] | [
1,
1,
1,
1,
1,
1,
1,
1
] | 39.376911 | 10.04033 | 8.90353 | 1.1502 | 28.129999 | -0.2525 | 0.091 | 0.3435 | 187.101501 | 0.079534 | -154.960358 | -154.956039 | -154.955093 | -154.985748 | 12.934 | -753.387329 | -758.677185 | -763.419312 | -701.566956 |
15 | train | gdb_16 | gdb_16 | gdb_16
-OEChem-03231823253D
9 9 0 0 0 0 0 0 0999 V2000
-0.0119 1.5143 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 0.7789 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 0.0077 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.0170 0.9253 H 0 0... | true | [H]C1([H])C([H])([H])C1([H])[H] | 9 | 9 | [
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
-0.01190185546875,
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[
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],
[
-0.305419921875,
2.017578125,
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],
[
-0.32275390625,
... | [
[
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[
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[
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3
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[
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[
1,
2
],
[
1,
5
],
[
1,
6
],
[
2,
7
],
[
2,
8
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20.15852 | 20.153021 | 12.5891 | 0.0005 | 30.82 | -0.2888 | 0.1042 | 0.393 | 155.814499 | 0.081231 | -117.824799 | -117.821426 | -117.82048 | -117.849091 | 11.041 | -804.996155 | -810.879028 | -815.621765 | -752.743469 |
16 | train | gdb_17 | gdb_17 | gdb_17
-OEChem-03231823243D
7 7 0 0 0 0 0 0 0999 V2000
0.0154 1.4176 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 0.6492 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -0.0077 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 1.8859 0.9348 H 0 0... | true | [H]C1([H])OC1([H])[H] | 7 | 7 | [
6,
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8,
1,
1,
1,
1
] | [
"C",
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"H",
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17 | train | gdb_18 | gdb_18 | gdb_18
-OEChem-03231823243D
10 9 0 0 0 0 0 0 0999 V2000
-0.0031 1.4805 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2971 -0.7219 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
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18 | train | gdb_19 | gdb_19 | gdb_19
-OEChem-03231823243D
9 8 0 0 0 0 0 0 0999 V2000
0.0068 1.4997 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1783 -0.6332 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
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19 | train | gdb_20 | gdb_20 | gdb_20
-OEChem-03231823233D
8 7 0 0 0 0 0 0 0999 V2000
0.0361 1.3608 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -0.0208 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 -0.6233 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -0.6417 0.0087 O 0 0... | true | [H]N([H])C(=O)N([H])[H] | 8 | 7 | [
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6,
7,
8,
1,
1,
1,
1
] | [
"N",
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"N",
"O",
"H",
"H",
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] | [
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2,
1,
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] | 11.1475 | 10.36388 | 5.42091 | 3.4869 | 28.07 | -0.2495 | 0.0556 | 0.3051 | 244.230804 | 0.063824 | -225.221466 | -225.217072 | -225.216125 | -225.247726 | 15.292 | -716.173523 | -720.530334 | -724.679382 | -668.531128 |
22 | train | gdb_23 | gdb_23 | gdb_23
-OEChem-03231823243D
6 5 0 0 0 0 0 0 0999 V2000
0.6810 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 0.0000 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0
1.8877 0.0000 0.0000 C 0 0... | true | [H]CC#CC[H] | 6 | 5 | [
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6,
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1,
1
] | [
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23 | train | gdb_24 | gdb_24 | gdb_24
-OEChem-03231823233D
5 4 0 0 0 0 0 0 0999 V2000
0.0151 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3823 0.0000 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 0.0000 1.0000 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.2518 0.0000 1.0000 H 0 0... | true | [H]CC#C[NH3+] | 5 | 4 | [
6,
6,
6,
1,
7
] | [
"C",
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"H",
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] | [
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1,
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24 | train | gdb_25 | gdb_25 | gdb_25
-OEChem-03231823253D
4 3 0 0 0 0 0 0 0999 V2000
0.0175 -1.1613 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 -0.0034 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 1.3722 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 2.5301 0.0161 N 0 0... | true | N#CC#N | 4 | 3 | [
7,
6,
6,
7
] | [
"N",
"C",
"C",
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] | [
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] | [
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[
2,
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] | [
3,
1,
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] | 0 | 4.73269 | 4.73269 | 0.0023 | 27.700001 | -0.3696 | -0.0926 | 0.277 | 242.930801 | 0.015951 | -185.648529 | -185.644821 | -185.643875 | -185.667648 | 10.398 | -494.01712 | -495.245789 | -497.022278 | -468.889771 |
25 | train | gdb_26 | gdb_26 | gdb_26
-OEChem-03231823253D
6 5 0 0 0 0 0 0 0999 V2000
-0.0678 -0.0423 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.1638 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 1.9134 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2363 2.5743 -0.0053 C 0 0... | true | [H]C#CC([H])=O | 6 | 5 | [
8,
6,
6,
6,
1,
1
] | [
"O",
"C",
"C",
"C",
"H",
"H"
] | [
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2,
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5
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] | [
2,
1,
1,
3,
1
] | 68.517097 | 4.8345 | 4.51586 | 2.7824 | 31.139999 | -0.2777 | -0.0735 | 0.2042 | 268.39209 | 0.037208 | -190.624634 | -190.620361 | -190.619415 | -190.650543 | 13.049 | -639.550903 | -642.205872 | -645.169006 | -605.675476 |
26 | train | gdb_27 | gdb_27 | gdb_27
-OEChem-03231823243D
5 4 0 0 0 0 0 0 0999 V2000
-0.0406 -0.0380 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 1.1619 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 1.9338 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 2.5706 -0.0048 N 0 0... | true | [H]C(=O)C#N | 5 | 4 | [
8,
6,
6,
7,
1
] | [
"O",
"C",
"C",
"N",
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] | [
[
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1.790... | [
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],
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2,
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] | [
2,
1,
1,
3
] | 67.884079 | 5.00823 | 4.66413 | 2.3112 | 26.25 | -0.3166 | -0.11 | 0.2066 | 251.000702 | 0.02654 | -206.721863 | -206.71788 | -206.716934 | -206.74762 | 11.329 | -551.95752 | -553.902222 | -556.272278 | -524.368469 |
28 | train | gdb_29 | gdb_29 | gdb_29
-OEChem-03231823243D
10 9 0 0 0 0 0 0 0999 V2000
-0.0179 1.4668 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 0.0107 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -1.1927 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 -2.6488 -0.0125 C 0 0... | true | [H]C([H])([H])C#CC([H])([H])[H] | 10 | 9 | [
6,
6,
6,
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1,
1,
1,
1,
1,
1
] | [
"C",
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"C",
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"H",
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] | [
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1,
1,
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3,
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29 | train | gdb_30 | gdb_30 | gdb_30
-OEChem-03231823233D
10 9 0 0 0 0 0 0 0999 V2000
-0.0310 1.5478 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 0.0096 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -0.4995 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -0.8951 -2.1953 C 0 0... | true | [H]C#CC([H])([H])C([H])([H])[H] | 10 | 9 | [
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1.9658203125,... | [
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] | [
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1,
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31 | train | gdb_32 | gdb_32 | gdb_32
-OEChem-03231823243D
8 7 0 0 0 0 0 0 0999 V2000
-0.0361 1.4876 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3718 -0.5211 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 -0.9596 0.0337 N 0 0... | true | [H]N([H])C([H])([H])C#N | 8 | 7 | [
7,
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7,
1,
1,
1,
1
] | [
"N",
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] | [
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32 | train | gdb_33 | gdb_33 | gdb_33
-OEChem-03231823243D
8 7 0 0 0 0 0 0 0999 V2000
-0.0201 1.4574 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.0358 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -0.4748 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 -0.9197 0.0208 C 0 0... | true | [H]C#CC([H])([H])O[H] | 8 | 7 | [
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1,
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1,
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"O",
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1,
5
],
[
1,
6
],
[
2,
3
],
[
3,
7
]
] | [
1,
1,
1,
1,
1,
3,
1
] | 35.11615 | 4.66117 | 4.22354 | 1.7211 | 33.099998 | -0.2595 | 0.0277 | 0.2872 | 300.099304 | 0.060632 | -191.810913 | -191.80603 | -191.805084 | -191.837631 | 15.855 | -756.103821 | -760.144958 | -764.294067 | -709.363159 |
33 | train | gdb_34 | gdb_34 | gdb_34
-OEChem-03231823233D
7 6 0 0 0 0 0 0 0999 V2000
-0.0374 1.4455 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 0.0344 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3575 -0.4887 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4214 -0.9369 0.0202 N 0 0... | true | [H]OC([H])([H])C#N | 7 | 6 | [
8,
6,
6,
7,
1,
1,
1
] | [
"O",
"C",
"C",
"N",
"H",
"H",
"H"
] | [
[
-0.03741455078125,
1.4453125,
0.010101318359375
],
[
0.01290130615234375,
0.034393310546875,
0.0020999908447265625
],
[
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0.01239776611328125
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[
-2.421875,
-0.93701171875,
0.02020263671875
],
[
0.869140625,
1.769... | [
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[
1,
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],
[
1,
5
],
[
1,
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],
[
2,
3
]
] | [
1,
1,
1,
1,
1,
3
] | 35.931721 | 4.83443 | 4.37827 | 4.6788 | 28.559999 | -0.3018 | 0.0022 | 0.3039 | 280.665894 | 0.050262 | -207.916779 | -207.912216 | -207.91127 | -207.94339 | 13.845 | -673.934021 | -677.286804 | -680.842896 | -633.495422 |
34 | train | gdb_35 | gdb_35 | gdb_35
-OEChem-03231823243D
10 9 0 0 0 0 0 0 0999 V2000
0.1688 1.5251 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 0.0619 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -0.4400 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -1.4357 1.4582 O 0 0... | true | [H]C(=O)C([H])([H])C([H])([H])[H] | 10 | 9 | [
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
0.1688232421875,
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],
[
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[
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[
1.181640625,
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1.4580078125
],
[
1.2314453125,
1.6318359375,
-0.396240... | [
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[
1,
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],
[
1,
8
],
[
2,
3
],
[
2,
9
]
] | [
1,
1,
1,
1,
1,
1,
1,
2,
1
] | 26.145639 | 4.2893 | 4.12773 | 2.6741 | 35.830002 | -0.25 | -0.0205 | 0.2295 | 333.327606 | 0.084175 | -193.075195 | -193.070114 | -193.069168 | -193.102798 | 15.954 | -921.603027 | -927.298889 | -932.633362 | -862.042358 |
35 | train | gdb_36 | gdb_36 | gdb_36
-OEChem-03231823253D
9 8 0 0 0 0 0 0 0999 V2000
0.0147 1.4789 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 0.0383 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 -0.6686 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -0.1988 2.2112 O 0 0... | true | [H]C(=O)N([H])C([H])([H])[H] | 9 | 8 | [
6,
7,
6,
8,
1,
1,
1,
1,
1
] | [
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H"
] | [
[
0.01470184326171875,
1.478515625,
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],
[
0.1871337890625,
0.038299560546875,
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[
0.45703125,
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],
[
0.58447265625,
-0.1988525390625,
2.2109375
],
[
0.76025390625,
1.9677734375,
... | [
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[
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[
1,
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[
1,
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],
[
2,
3
],
[
2,
8
]
] | [
1,
1,
1,
1,
1,
1,
2,
1
] | 19.98749 | 6.11589 | 4.82584 | 3.7071 | 32.779999 | -0.2516 | 0.0335 | 0.2851 | 279.786285 | 0.074166 | -209.144913 | -209.139969 | -209.139038 | -209.172302 | 15.058 | -816.740601 | -821.643372 | -826.385437 | -763.431824 |
36 | train | gdb_37 | gdb_37 | gdb_37
-OEChem-03231823253D
8 7 0 0 0 0 0 0 0999 V2000
0.1065 1.4351 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 0.0472 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5071 -0.6365 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 -1.7996 -1.1101 O 0 0... | true | [H]C(=O)OC([H])([H])[H] | 8 | 7 | [
6,
8,
6,
8,
1,
1,
1,
1
] | [
"C",
"O",
"C",
"O",
"H",
"H",
"H",
"H"
] | [
[
0.10650634765625,
1.435546875,
0.03338623046875
],
[
0.427001953125,
0.047210693359375,
0.09307861328125
],
[
0.50732421875,
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],
[
0.76953125,
-1.7998046875,
-1.1103515625
],
[
0.92333984375,
2.00390625,
0.484619... | [
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[
0,
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[
0,
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[
1,
2
],
[
2,
3
],
[
2,
7
]
] | [
1,
1,
1,
1,
1,
2,
1
] | 48.623508 | 4.67298 | 4.38187 | 3.92 | 29.469999 | -0.2814 | 0.0074 | 0.2888 | 293.916992 | 0.061327 | -229.013794 | -229.009003 | -229.008057 | -229.041092 | 13.885 | -746.73761 | -750.838989 | -754.988098 | -700.099243 |
37 | train | gdb_38 | gdb_38 | gdb_38
-OEChem-03231823233D
8 7 0 0 0 0 0 0 0999 V2000
0.1938 1.3717 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 0.0141 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -0.3964 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7773 -1.3723 -0.8036 O 0 0... | true | [H]OC([H])([H])C([H])=O | 8 | 7 | [
8,
6,
6,
8,
1,
1,
1,
1
] | [
"O",
"C",
"C",
"O",
"H",
"H",
"H",
"H"
] | [
[
0.19384765625,
1.3720703125,
0.31396484375
],
[
0.049896240234375,
0.01409912109375,
-0.0452880859375
],
[
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],
[
-1.77734375,
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-0.8037109375
],
[
-0.0171966552734375,
1.9130859375,
-... | [
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[
1,
2
],
[
1,
5
],
[
1,
6
],
[
2,
3
],
[
2,
7
]
] | [
1,
1,
1,
1,
1,
2,
1
] | 36.492821 | 4.31175 | 4.04493 | 1.7341 | 28.530001 | -0.2537 | -0.0341 | 0.2196 | 303.812897 | 0.060508 | -228.992615 | -228.987762 | -228.986832 | -229.019913 | 14.78 | -733.444458 | -737.514465 | -741.663574 | -686.816101 |
38 | train | gdb_39 | gdb_39 | gdb_39
-OEChem-03231823253D
14 13 0 0 0 0 0 0 0999 V2000
-0.0301 1.5580 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0071 0.0283 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -0.5299 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -2.0596 -1.2846 C 0 0... | true | [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | 14 | 13 | [
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
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],
[
0.007099151611328125,
0.0283050537109375,
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[
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[
0.75048828125,
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[
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1.... | [
[
3,
13
],
[
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[
2,
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[
3,
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],
[
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[
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0,
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],
[
1,
8
],
[
1,
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],
[
0,
4
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[
0,
6
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23.446621 | 3.60588 | 3.38683 | 0 | 45.709999 | -0.317 | 0.0937 | 0.4107 | 426.299591 | 0.131708 | -158.340942 | -158.335175 | -158.334229 | -158.368942 | 19.667999 | -1,224.348511 | -1,233.168091 | -1,240.875244 | -1,138.553589 |
39 | train | gdb_40 | gdb_40 | gdb_40
-OEChem-03231823253D
12 11 0 0 0 0 0 0 0999 V2000
-0.0038 1.5220 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -0.0078 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 -0.5665 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 -1.9839 0.0045 O 0 0... | true | [H]OC([H])([H])C([H])([H])C([H])([H])[H] | 12 | 11 | [
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
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[
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[
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],
[
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0.0045013427734375
],
[
1.0244140625,
1... | [
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1,
8
],
[
2,
3
],
[
2,
9
],
[
2,
10
],
[
3,
11
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26.597891 | 3.79186 | 3.53779 | 1.3402 | 38.610001 | -0.2619 | 0.081 | 0.3429 | 382.862793 | 0.108241 | -194.261093 | -194.255493 | -194.254547 | -194.288925 | 18.431 | -1,037.906128 | -1,045.060425 | -1,051.581421 | -965.128296 |
40 | train | gdb_41 | gdb_41 | gdb_41
-OEChem-03231823233D
12 11 0 0 0 0 0 0 0999 V2000
-0.0052 1.5087 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 -0.0104 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -0.4634 1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -1.8651 1.2460 C 0 0... | true | [H]C([H])([H])OC([H])([H])C([H])([H])[H] | 12 | 11 | [
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
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[
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[
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[
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1.24609375
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[
1.0146484375,
1.904296875... | [
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1,
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[
2,
3
],
[
3,
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],
[
3,
10
],
[
3,
11
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28.29567 | 4.14901 | 3.88349 | 1.0363 | 39.34 | -0.2503 | 0.0925 | 0.3428 | 368.933105 | 0.107895 | -194.25412 | -194.248581 | -194.247635 | -194.281906 | 17.888 | -1,033.537476 | -1,040.724243 | -1,047.245361 | -960.716309 |
41 | train | gdb_42 | gdb_42 | gdb_42
-OEChem-03231823243D
10 9 0 0 0 0 0 0 0999 V2000
-0.0142 1.4264 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 0.0072 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -0.5556 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1123 -0.1056 -1.1723 O 0 0... | true | [H]OC([H])([H])C([H])([H])O[H] | 10 | 9 | [
8,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
"O",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
-0.01419830322265625,
1.4267578125,
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[
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[
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[
-2.111328125,
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-1.171875
],
[
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... | [
[
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[
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[
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[
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[
1,
6
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[
2,
3
],
[
2,
7
],
[
2,
8
],
[
3,
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]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14.79671 | 5.6956 | 4.58846 | 0.0075 | 31.42 | -0.2594 | 0.0584 | 0.3179 | 297.839813 | 0.085172 | -230.183075 | -230.177719 | -230.176773 | -230.211197 | 16.837 | -852.61908 | -858.14679 | -863.481873 | -793.130615 |
42 | train | gdb_43 | gdb_43 | gdb_43
-OEChem-03231823233D
12 12 0 0 0 0 0 0 0999 V2000
-0.0360 1.5209 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 0.0100 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -0.7125 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 -0.7027 1.1556 C 0 0... | true | [H]C([H])([H])C1([H])C([H])([H])C1([H])[H] | 12 | 12 | [
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
[
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[
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[
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[
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1.954101562... | [
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2,
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],
[
2,
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],
[
3,
10
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3,
11
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] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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] | 15.61472 | 6.31363 | 5.54514 | 0.1136 | 41.959999 | -0.2727 | 0.1012 | 0.3738 | 298.60611 | 0.109284 | -157.11673 | -157.112091 | -157.111145 | -157.143265 | 16.49 | -1,083.998535 | -1,091.748901 | -1,098.27002 | -1,010.652161 |
44 | train | gdb_45 | gdb_45 | gdb_45
-OEChem-03231823253D
11 11 0 0 0 0 0 0 0999 V2000
-0.0528 1.4742 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 0.0219 0.0633 N 0 3 0 0 0 0 0 0 0 0 0 0
1.3251 -0.5645 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -0.5406 1.1724 C 0 0... | true | [H]C([H])([H])[NH+]1C([H])([H])C1([H])[H] | 11 | 11 | [
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
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] | [
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[
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[
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1.97167968... | [
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] | 16.58914 | 7.18798 | 6.11415 | 1.1353 | 39.02 | -0.2304 | 0.0968 | 0.3271 | 270.550812 | 0.097671 | -173.147781 | -173.143341 | -173.142395 | -173.174072 | 15.298 | -954.876709 | -961.867126 | -967.795227 | -887.759583 |
45 | train | gdb_46 | gdb_46 | gdb_46
-OEChem-03231823243D
10 10 0 0 0 0 0 0 0999 V2000
0.2158 1.3539 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -0.0283 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -0.7150 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 -0.6428 0.0627 C 0 0... | true | [H]OC1([H])C([H])([H])C1([H])[H] | 10 | 10 | [
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
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] | [
[
0.2158203125,
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[
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[
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[
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[
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] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16.794769 | 6.71015 | 5.86781 | 1.3894 | 34.639999 | -0.239 | 0.0775 | 0.3166 | 263.966003 | 0.085106 | -193.034988 | -193.03035 | -193.029404 | -193.061691 | 15.679 | -896.368347 | -902.349182 | -907.683594 | -836.246094 |
47 | train | gdb_48 | gdb_48 | gdb_48
-OEChem-03231823243D
10 10 0 0 0 0 0 0 0999 V2000
-0.0349 1.5526 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 1.4546 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 0.0235 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 0.0224 0.1094 C 0 0... | true | [H]C1([H])OC([H])([H])C1([H])[H] | 10 | 10 | [
6,
6,
8,
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1,
1,
1,
1,
1,
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] | [
"C",
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"O",
"C",
"H",
"H",
"H",
"H",
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] | [
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1,
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48 | train | gdb_49 | gdb_49 | gdb_49
-OEChem-03231823253D
12 11 0 0 0 0 0 0 0999 V2000
-0.1026 1.4991 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0819 -0.6920 -1.1009 N 0 0... | true | [H]ON=C(C([H])([H])[H])C([H])([H])[H] | 12 | 11 | [
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1,
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49 | train | gdb_50 | gdb_50 | gdb_50
-OEChem-03231823243D
10 10 0 0 0 0 0 0 0999 V2000
-0.0083 1.3536 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 1.8246 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 0.7370 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -0.4311 -0.0128 C 0 0... | true | [H]C1=C([H])N([H])C([H])=C1[H] | 10 | 10 | [
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6,
6,
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1,
1,
1,
1,
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] | [
"N",
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"C",
"C",
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] | [
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1,
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2,
1,
1,
1,
2,
1,
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] | 9.17136 | 9.04195 | 4.5531 | 1.8689 | 43.139999 | -0.2029 | 0.0499 | 0.2528 | 303.980804 | 0.082433 | -210.101791 | -210.097809 | -210.096878 | -210.128174 | 14.821 | -1,022.510254 | -1,028.905151 | -1,034.239624 | -959.699707 |
50 | train | gdb_51 | gdb_51 | gdb_51
-OEChem-03231823253D
9 9 0 0 0 0 0 0 0999 V2000
-0.0100 1.3564 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 1.7958 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 0.6564 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -0.4628 -0.0126 N 0 0... | true | [H]C1=NC([H])=C([H])N1[H] | 9 | 9 | [
7,
6,
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7,
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1,
1,
1,
1
] | [
"N",
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"N",
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] | [
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] | 9.77329 | 9.41192 | 4.7946 | 3.6193 | 39.130001 | -0.2253 | 0.0332 | 0.2585 | 283.681702 | 0.071145 | -226.160843 | -226.157089 | -226.156143 | -226.187103 | 13.371 | -910.962341 | -916.60553 | -921.346985 | -854.448242 |
51 | train | gdb_52 | gdb_52 | gdb_52
-OEChem-03231823233D
9 9 0 0 0 0 0 0 0999 V2000
-0.0326 1.3507 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 1.7917 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 0.7438 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -0.4385 -0.0128 C 0 0... | true | [H]C1=C([H])C([H])=C([H])O1 | 9 | 9 | [
8,
6,
6,
6,
6,
1,
1,
1,
1
] | [
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"C",
"C",
"C",
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8
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] | [
1,
1,
2,
1,
1,
1,
2,
1,
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] | 9.50228 | 9.29497 | 4.69874 | 0.5571 | 39.200001 | -0.2246 | 0.0199 | 0.2445 | 289.005005 | 0.069883 | -229.969131 | -229.965408 | -229.964478 | -229.995392 | 13.358 | -951.535828 | -957.204102 | -961.945557 | -895.383179 |
52 | train | gdb_53 | gdb_53 | gdb_53
-OEChem-03231823243D
8 8 0 0 0 0 0 0 0999 V2000
-0.0381 1.3564 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 1.7686 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 0.6663 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -0.4673 -0.0124 N 0 0... | true | [H]C1=NC([H])=C([H])O1 | 8 | 8 | [
8,
6,
6,
7,
6,
1,
1,
1
] | [
"O",
"C",
"C",
"N",
"C",
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] | [
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1,
2,
1,
1,
1,
2,
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] | 10.10926 | 9.69372 | 4.94857 | 1.5081 | 35.169998 | -0.2509 | 0.001 | 0.2519 | 269.244385 | 0.058593 | -246.029144 | -246.02562 | -246.024673 | -246.055313 | 12.04 | -840.595398 | -845.486816 | -849.634644 | -790.754211 |
53 | train | gdb_54 | gdb_54 | gdb_54
-OEChem-03231823243D
17 16 0 0 0 0 0 0 0999 V2000
-0.0186 1.5349 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -0.5139 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 -0.5367 0.0131 C 0 0... | true | [H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | 17 | 16 | [
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1,
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1,
1,
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1,
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] | 4.4178 | 4.41753 | 4.41717 | 0.0003 | 56.009998 | -0.3145 | 0.0737 | 0.3882 | 486.271912 | 0.158836 | -197.632217 | -197.625244 | -197.624298 | -197.661407 | 26.084 | -1,502.937988 | -1,513.665894 | -1,523.151367 | -1,395.393066 |
54 | train | gdb_55 | gdb_55 | gdb_55
-OEChem-03231823243D
15 14 0 0 0 0 0 0 0999 V2000
-0.0086 1.5427 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 0.0070 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -0.5184 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -0.5493 -0.0212 C 0 0... | true | [H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | 15 | 14 | [
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] | [
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1,
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1,
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56 | train | gdb_57 | gdb_57 | gdb_57
-OEChem-03231823233D
8 7 0 0 0 0 0 0 0999 V2000
-0.0117 1.4997 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -0.0034 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 -0.6459 1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -0.6969 -1.2375 C 0 0... | true | [H]C([H])([H])C(=O)C#N | 8 | 7 | [
6,
6,
8,
6,
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1,
1,
1
] | [
"C",
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"N",
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] | [
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1,
1,
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2,
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] | 10.16063 | 4.15847 | 3.0056 | 3.3351 | 37.080002 | -0.3007 | -0.0889 | 0.2118 | 397.775696 | 0.05451 | -246.02739 | -246.022018 | -246.021072 | -246.055771 | 16.962999 | -839.486572 | -843.23407 | -847.382507 | -791.042847 |
59 | train | gdb_60 | gdb_60 | gdb_60
-OEChem-03231823243D
9 8 0 0 0 0 0 0 0999 V2000
-0.4313 1.3059 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -0.0103 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -0.3689 1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -0.9677 -1.0623 C 0 0... | true | [H]C(=O)C(=O)C([H])([H])[H] | 9 | 8 | [
6,
6,
8,
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1,
1,
1,
1
] | [
"C",
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62 | train | gdb_63 | gdb_63 | gdb_63
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63 | train | gdb_64 | gdb_64 | gdb_64
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64 | train | gdb_65 | gdb_65 | gdb_65
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11 10 0 1 0 0 0 0 0999 V2000
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65 | train | gdb_66 | gdb_66 | gdb_66
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11 10 0 1 0 0 0 0 0999 V2000
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66 | train | gdb_67 | gdb_67 | gdb_67
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10 9 0 1 0 0 0 0 0999 V2000
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67 | train | gdb_68 | gdb_68 | gdb_68
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13 12 0 0 0 0 0 0 0999 V2000
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68 | train | gdb_69 | gdb_69 | gdb_69
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11 10 0 1 0 0 0 0 0999 V2000
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69 | train | gdb_70 | gdb_70 | gdb_70
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12 11 0 0 0 0 0 0 0999 V2000
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70 | train | gdb_71 | gdb_71 | gdb_71
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11 10 0 0 0 0 0 0 0999 V2000
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71 | train | gdb_72 | gdb_72 | gdb_72
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13 12 0 0 0 0 0 0 0999 V2000
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72 | train | gdb_73 | gdb_73 | gdb_73
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12 11 0 0 0 0 0 0 0999 V2000
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74 | train | gdb_75 | gdb_75 | gdb_75
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11 10 0 0 0 0 0 0 0999 V2000
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76 | train | gdb_77 | gdb_77 | gdb_77
-OEChem-03231823253D
11 10 0 0 0 0 0 0 0999 V2000
0.0730 1.3884 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
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78 | train | gdb_79 | gdb_79 | gdb_79
-OEChem-03231823253D
10 9 0 0 0 0 0 0 0999 V2000
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81 | train | gdb_82 | gdb_82 | gdb_82
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13 12 0 1 0 0 0 0 0999 V2000
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82 | train | gdb_83 | gdb_83 | gdb_83
-OEChem-03231823233D
17 16 0 0 0 0 0 0 0999 V2000
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83 | train | gdb_84 | gdb_84 | gdb_84
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15 14 0 1 0 0 0 0 0999 V2000
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84 | train | gdb_85 | gdb_85 | gdb_85
-OEChem-03231823253D
15 14 0 0 0 0 0 0 0999 V2000
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85 | train | gdb_86 | gdb_86 | gdb_86
-OEChem-03231823233D
15 15 0 0 0 0 0 0 0999 V2000
-0.0391 1.5046 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3380 -0.6690 -0.2740 C 0 0... | true | [H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | 15 | 15 | [
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86 | train | gdb_87 | gdb_87 | gdb_87
-OEChem-03231823253D
13 13 0 0 0 0 0 0 0999 V2000
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0.7894 -0.7113 -1.0603 C 0 0... | true | [H]C([H])([H])C1(C([H])([H])[H])OC1([H])[H] | 13 | 13 | [
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87 | train | gdb_88 | gdb_88 | gdb_88
-OEChem-03231823243D
13 13 0 0 0 0 0 0 0999 V2000
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88 | train | gdb_89 | gdb_89 | gdb_89
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10 10 0 1 0 0 0 0 0999 V2000
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89 | train | gdb_90 | gdb_90 | gdb_90
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11 11 0 0 0 0 0 0 0999 V2000
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91 | train | gdb_92 | gdb_92 | gdb_92
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9 9 0 0 0 0 0 0 0999 V2000
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92 | train | gdb_93 | gdb_93 | gdb_93
-OEChem-03231823243D
10 10 0 0 0 0 0 0 0999 V2000
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93 | train | gdb_94 | gdb_94 | gdb_94
-OEChem-03231823243D
9 9 0 0 0 0 0 0 0999 V2000
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94 | train | gdb_95 | gdb_95 | gdb_95
-OEChem-03231823243D
15 15 0 0 0 0 0 0 0999 V2000
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95 | train | gdb_96 | gdb_96 | gdb_96
-OEChem-03231823253D
13 13 0 1 0 0 0 0 0999 V2000
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0.8749 -0.4376 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9784 -0.8066 -0.2374 C 0 0... | true | [H]C1([H])O[C@@]([H])(C([H])([H])[H])C1([H])[H] | 13 | 13 | [
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97 | train | gdb_98 | gdb_98 | gdb_98
-OEChem-03231823243D
13 13 0 0 0 0 0 0 0999 V2000
0.5462 1.0327 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1395 -0.3431 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
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99 | train | gdb_100 | gdb_100 | gdb_100
-OEChem-03231823243D
15 15 0 1 0 0 0 0 0999 V2000
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1.3012 -0.7066 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
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100 | train | gdb_101 | gdb_101 | gdb_101
-OEChem-03231823253D
13 13 0 1 0 0 0 0 0999 V2000
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1,
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101 | train | gdb_102 | gdb_102 | gdb_102
-OEChem-03231823243D
14 14 0 1 0 0 0 0 0999 V2000
-0.1703 1.5577 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 0.0557 -0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7179 -0.6780 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -0.5978 0.1939 N 0 ... | true | [H]C([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[H] | 14 | 14 | [
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6,
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1,
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