Datasets:

Queimo
/

pubchemqc-cosmo-pm6

cid int64 3 5.42M	name stringclasses 1 value	cas stringclasses 1 value	area_A2 float64 27.5 398	volume_A3 float64 13.1 353	r_av_A float64 1.52 1.52	f_decay float64 3.57 3.57	sigma_hb float64 0.01 0.01	averaging stringclasses 1 value	disp_flag stringclasses 5 values	disp_e_kB float64 -11.05 117 ⌀	p_004 float32 0 0.58	p_005 float32 0 0.54	p_006 float32 0 0.86	p_007 float32 0 1.08	p_008 float32 0 4.65	p_009 float32 0 4.79	p_010 float32 0 9.52	p_011 float32 0 6.2	p_012 float32 0 9.72	p_013 float32 0 11.8	p_014 float32 0 16.1	p_015 float32 0 16.9	p_016 float32 0 25.5	p_017 float32 0 30.2	p_018 float32 0 46.7	p_019 float32 0 39	p_020 float32 0 44.8	p_021 float32 0 63.8	p_022 float32 0 68.2	p_023 float32 0.72 87.2	p_024 float32 0.73 113	p_025 float32 0.71 108	p_026 float32 0.55 90.9	p_027 float32 0.69 72.9	p_028 float32 0 73.8	p_029 float32 0 56.1	p_030 float32 0 45.2	p_031 float32 0 31	p_032 float32 0 25	p_033 float32 0 23.5	p_034 float32 0 17.1	p_035 float32 0 17.7	p_036 float32 0 14.3	p_037 float32 0 8.45	p_038 float32 0 4.08	p_039 float32 0 3.42	p_040 float32 0 2.12	p_041 float32 0 1.6	p_042 float32 0 1.51	p_043 float32 0 1.04	p_044 float32 0 1.05	p_045 float32 0 0.84	p_055 float32 0 2.68	p_056 float32 0 3.88	p_057 float32 0 4.18	p_058 float32 0 4.97	p_059 float32 0 5.05	p_060 float32 0 5.47	p_061 float32 0 5.37	p_062 float32 0 4.81	p_063 float32 0 4.21	p_064 float32 0 3.86	p_065 float32 0 3.84	p_066 float32 0 3.3	p_067 float32 0 3.01	p_068 float32 0 2.49	p_069 float32 0 1.73	p_070 float32 0 1.36	p_071 float32 0 0.93	p_072 float32 0 0.54	p_073 float32 0 0.28	p_074 float32 0 0.14	p_075 float32 0 0.02	p_077 float32 0 0.05	p_078 float32 0 0.22	p_079 float32 0 0.6	p_080 float32 0 1.05	p_081 float32 0 1.87	p_082 float32 0 2.78	p_083 float32 0 4.36	p_084 float32 0 4.88	p_085 float32 0 6.35	p_086 float32 0 7.92	p_087 float32 0 6.19	p_088 float32 0 9.62	p_089 float32 0 7.03	p_090 float32 0 7.89	p_091 float32 0 5.84	p_092 float32 0 3.38	p_111 float32 0 6.58	p_112 float32 0 7.27	p_113 float32 0 9.06	p_114 float32 0 8.64	p_115 float32 0 8.68	p_116 float32 0 11.1	p_117 float32 0 9.02	p_118 float32 0 7.84	p_119 float32 0 6.68	p_120 float32 0 5.76	p_121 float32 0 4.19	p_122 float32 0 2.63	p_123 float32 0 1.45	p_124 float32 0 0.66	p_125 float32 0 0.26	p_126 float32 0 0.05	p_128 float32 0 0.87	p_129 float32 0 3.04	p_130 float32 0 5.65	p_131 float32 0 9.04	p_132 float32 0 9.52	p_133 float32 0 10.1	p_134 float32 0 10.4	p_135 float32 0 12	p_136 float32 0 15.3	p_137 float32 0 17.3	p_138 float32 0 18.6	p_139 float32 0 16.6	p_140 float32 0 15.2	p_141 float32 0 17.8	p_142 float32 0 13.6	p_143 float32 0 14.3	p_144 float32 0 8.14	p_145 float32 0 4.08	p_146 float32 0 2.73	p_147 float32 0 2.03	Chemical_Formula stringlengths 2 13	CAS stringlengths 0 11	Chemical_Family stringclasses 33 values	Molecular_Weight float64 2.02 250	Heavy_Atoms int64 0 19	Vcosmo_A3 float64 13.1 353	Acosmo_A2 float64 27.5 398	COSMO_Segments int64 434 6.61k	SMILES stringlengths 1 93	InChIKey stringlengths 0 27	atomic_numbers listlengths 2 53	positions listlengths 2 53	geometry_smiles stringlengths 1 93	geometry_source stringclasses 5 values	geometry_sha256 stringlengths 64 64	molecule_group stringlengths 14 64
3	?	?	180.52355	160.87656	1.519127	3.57	0.0084	Hsieh	COOH	82.326643	0	0	0	0	0.033389	0.108721	0.207036	0.271876	0.332764	0.52614	0.738097	1.357656	1.786996	2.854423	9.447422	13.861963	10.29307	9.55319	10.04924	8.648163	9.458576	8.359652	10.475672	8.569493	6.392037	3.944546	3.357283	2.951934	2.542525	2.042372	2.220612	1.916538	2.124971	2.164593	1.065634	0.116008	0	0	0	0	0	0	0	0	0	0	0.603882	1.373105	1.84957	1.737031	1.473731	1.684719	1.303789	1.509403	0.900655	0.821158	0.653658	0.302442	0.093797	0.056832	0.011689	0.002549	0.000003	0.01989	0.073243	0.142235	0.278343	0.573241	0.79871	0.959853	1.205678	1.715498	1.966174	2.487255	2.877423	2.087281	0.235185	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00017	0.002952	0.017801	0.04696	0.119994	0.200109	0.415363	0.5937	0.794142	1.232768	2.43258	4.136166	2.454422	0.506	0	0	0	0	0	0	C7H8O4		carboxylic_acid+	156.13602	11	160.877	180.524	2,338	O[C@H]1C=CC=C([C@@H]1O)C(=O)O	INCSWYKICIYAHB-WDSKDSINSA-N	[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.040913, 0.939646, 0.08100399999999999 ], [ 1.365053, -0.360604, 0.07141299999999999 ], [ 0.34219499999999997, -1.454194, -0.086671 ], [ -1.141221, -0.9958509999999999, -0.018878 ], [ -1.361182, 0.490826, -0.07803199999999999 ], [ ...	O[C@H]1C=CC=C([C@@H]1O)C(=O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	1492ed366c3f4ade40b3aeaaf285e810a6ae5194d098e45e1ea7cfaec6b39e09	INCSWYKICIYAHB
4	?	?	123.82796	98.03739	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	94.988113	0	0	0	0	0	0	0	0	0	0.051835	0.168497	0.698767	1.441255	1.755573	2.358347	2.77152	2.721766	6.416947	14.987451	17.459406	14.576827	11.845883	7.9425	4.104541	2.346005	1.932325	2.071683	1.427349	1.641698	0.849039	0.799578	0.694365	0.502739	0.349814	0.402564	0.275375	0.229442	0.013155	0	0	0	0	0	0	0	0	0	0	0	0	0	0.173468	0.396553	0.429495	0.255854	0.257049	0.212748	0.186511	0.095176	0.102911	0.048014	0.014665	0.00436	0.004767	0.006296	0.027115	0.113655	0.11751	0.192393	0.380087	0.331386	0.646342	0.85436	0.753775	0.896914	1.233318	1.485272	1.974566	0.166139	0	0	0	0	0	0.01413	0.810346	1.5967	1.35547	1.062459	0.706486	0.262315	0.124905	0.030241	0.011046	0.002378	0.003341	0.049148	0.0335	0.067523	0.206065	0.217224	0.342809	0.286077	0.361421	0.370663	0.471563	0.273763	0.622363	0.274114	0.075166	0	0	0	0	0	C3H9NO	78-96-6	alcohol+	75.10966	5	98.037	123.828	1,854	C[C@@H](CN)O	HXKKHQJGJAFBHI-VKHMYHEASA-N	[ 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.8539100000000001, 0.09871, -0.006940000000000001 ], [ 2.37832, 0.026760000000000003, -0.050440000000000006 ], [ 2.91538, -1.03693, -1.04053 ], [ 2.4632300000000003, -0.71745, -2.42461 ], [ 2.91936, 1.30992, -0.37318 ], [ 0.40326...	C[C@@H](CN)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	42cff86c5b20940a02a057566ca35da3aad2f9fdff4ec6d3df49f1745d11cf82	HXKKHQJGJAFBHI
5	?	?	178.52596	153.97168	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	null	0	0	0.000673	0.025329	0.047913	0.103041	0.131632	0.168326	0.225301	0.256003	0.883848	1.803975	2.440585	8.049115	12.867281	10.506843	8.563262	8.603271	7.842406	6.189119	5.948315	4.668996	5.343973	5.541563	5.584042	5.144389	4.198797	4.091208	3.856371	3.790025	3.819613	2.324082	1.667786	0.877429	0.786553	0.687289	0.000364	0	0	0	0	0	0	0	0.026109	0.665629	0.86657	1.301365	1.175946	1.075444	1.038559	0.856732	0.915165	0.675905	0.583889	0.590545	0.405669	0.220938	0.104086	0.059734	0.015201	0.00201	0.000346	0.011964	0.05461	0.161123	0.269278	0.329633	0.797808	0.889239	1.216122	1.878881	2.052079	1.473216	1.241316	0.074815	0	0	0	0	0	0	0	0	1.239061	2.522197	1.887445	1.220263	0.559384	0.333772	0.131997	0.041496	0.039814	0.006466	0.00042	0.01729	0.081242	0.14996	0.42447	0.680193	0.731027	1.257486	1.851345	2.986112	2.064074	2.591724	1.695063	3.550926	4.39113	0.00325	0	0	0	0	0	C3H8NO5P		ketone+	169.07308	10	153.972	178.526	2,371	NCC(=O)COP(=O)(O)O	HIQNVODXENYOFK-UHFFFAOYSA-N	[ 6, 6, 8, 6, 8, 15, 8, 8, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.456215, -0.269765, -1.163536 ], [ 0.595487, 0.710917, -1.928607 ], [ 0.469367, 0.638442, -3.143556 ], [ -0.152942, 1.820941, -1.211962 ], [ -0.7365, 2.68122, -2.195118 ], [ -1.480278, 1.883699, -3.463768 ], [ -2....	NCC(=O)COP(=O)(O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	d7bffa05b81df7b608dbadc1e699261cd7cf0ad48d24d305c2879b6caea7f9d2	HIQNVODXENYOFK
6	?	?	197.85613	183.5377	1.519127	3.57	0.0084	Hsieh	HB-ACCEPTOR	61.215692	0	0	0	0	0	0	0	0	0	0	0	1.227249	4.910698	7.10972	7.531434	8.647457	8.542771	13.659932	21.326479	18.40164	13.999204	9.680792	11.501554	8.296245	5.71398	4.893935	6.381839	7.725127	11.621939	4.466838	1.815195	0.036913	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.03774	0.162357	0.444485	0.716097	1.688516	3.262178	7.539399	4.115806	2.333208	0.065496	0	0	0	0	0	0	0	0	0	0	C6H3ClN2O4	97-00-7	nitro+	202.55202	13	183.538	197.856	2,030	O=N(=O)c1ccc(c(c1)N(=O)=O)Cl	VYZAHLCBVHPDDF-UHFFFAOYSA-N	[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 7, 8, 8, 17, 1, 1, 1 ]	[ [ -1.41065, -0.04433, -0.058960000000000005 ], [ -0.7799100000000001, 1.19521, -0.07689 ], [ 0.62231, 1.26981, -0.08783 ], [ 1.39621, 0.09582, -0.08243 ], [ 0.7661, -1.15916, -0.0507 ], [ -0.63026, -1.21691, -0.0446200000000...	O=N(=O)c1ccc(c(c1)N(=O)=O)Cl	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	85b947df325efe581c9d44f054ea66b096666542ce35e13abbb1aaf30e974322	VYZAHLCBVHPDDF
7	?	?	201.89831	184.13565	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	98.995143	0	0	0	0	0	0	0.011951	0.274406	0.419005	0.545223	1.120703	2.578592	3.209724	3.202112	5.743352	8.135167	9.421475	14.752028	14.571983	13.630836	14.465587	15.133768	14.650504	14.183471	10.250193	6.615885	4.772216	3.349236	2.625217	2.04222	1.382843	1.312081	0.818997	0.720789	0.45893	0.397937	0.233152	0.062517	0.000861	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.106763	1.753195	1.93147	1.540576	1.136268	0.811268	0.6092	0.453877	0.33424	0.21239	0.139995	0.092742	0.036761	0.020545	0.002407	0.01737	0.079329	0.225367	0.446682	0.625038	0.922071	1.451077	1.80357	1.771516	2.32806	1.996163	2.412174	2.11551	2.542439	2.082877	0.789571	0.015566	0	0	0	C7H9N5		alkane	163.17986	12	184.136	201.898	2,592	CCn1cnc2c1ncnc2N	MUIPLRMGAXZWSQ-UHFFFAOYSA-N	[ 6, 6, 7, 6, 7, 6, 6, 7, 6, 7, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.2550400000000002, 0.6477, 0.38941000000000003 ], [ 2.51954, -0.02671, -0.13203 ], [ 2.9362500000000002, -1.13873, 0.74555 ], [ 3.5704700000000003, -1.0382, 2.02497 ], [ 3.74999, -2.23608, 2.59762 ], [ 3.21225, -3.16965, ...	CCn1cnc2c1ncnc2N	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	9ff2cffaffdfb8d24f8fb761bdfe2aad91b0c322dc6946689472c90ce916eece	MUIPLRMGAXZWSQ
8	?	?	182.78992	159.61654	1.519127	3.57	0.0084	Hsieh	COOH	79.216915	0	0	0	0	0	0.007733	0.123422	0.20119	0.338705	0.692183	0.72163	1.005606	1.225208	1.241796	3.226595	4.315034	6.529657	11.91501	15.970297	20.145489	22.685904	20.186592	10.105778	4.91192	4.2899	3.727114	3.288972	2.518893	2.207827	2.424942	1.787931	2.005543	2.340721	1.028508	0.203561	0	0	0	0	0	0	0	0	0	0	0	0	0.097664	1.102598	1.262884	1.333063	1.448309	1.175641	1.003006	0.987095	0.662189	0.485608	0.410581	0.264329	0.136921	0.061515	0.026878	0.001178	0.029817	0.078223	0.26236	0.415259	0.495479	0.702911	0.799037	1.410494	1.236605	1.823841	2.222794	0.64717	0.131053	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000765	0.016369	0.035128	0.08022	0.201578	0.22414	0.554927	0.542853	0.953536	1.409385	3.180421	2.695411	0.807293	0	0	0	0	0	0	0	C6H12O4		carboxylic_acid+	148.15708	10	159.617	182.79	2,594	CC[C@@]([C@@H](C(=O)O)O)(O)C	PDGXJDXVGMHUIR-XINAWCOVSA-N	[ 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.86073, -1.3077100000000002, 0.32278 ], [ 2.20757, 0.02415, -0.02458 ], [ 2.79697, 0.6788500000000001, -1.28633 ], [ 2.54542, -0.10485000000000001, -2.56337 ], [ 2.32776, 2.15797, -1.44492 ], [ 0.8112100000000001, 2.31821, ...	CC[C@@]([C@@H](C(=O)O)O)(O)C	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	ff8ed0022c0c8ad6ae4098e2c33025f8ce9da97c290bc57a7b9c7b129cfa692b	PDGXJDXVGMHUIR
12	?	?	162.34941	144.24077	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	83.1896	0	0	0.002592	0.047555	0.123309	0.231999	0.345727	0.401533	0.842808	1.038112	1.399317	1.459552	1.875192	2.1536	4.414886	4.511196	3.949267	3.725023	4.36335	4.940717	4.808736	4.767717	5.478587	7.073029	7.867343	14.571204	16.214491	13.316546	6.593995	2.992618	1.324943	1.306971	1.097489	0.234721	0	0	0	0	0	0	0	0	0	0	0.100543	1.249715	2.230227	2.930057	3.088568	2.556277	2.349727	1.872952	1.633335	1.358107	1.201913	0.684603	0.612403	0.344827	0.209894	0.104474	0.013301	0.001198	0	0.023893	0.108694	0.247842	0.622946	1.044084	1.302674	2.773103	2.727778	1.70305	2.318993	2.67494	0.785512	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C6H6O4		phenol+	142.10944	10	144.241	162.349	2,053	Oc1cc(O)c(c(c1)O)O	RDJUHLUBPADHNP-UHFFFAOYSA-N	[ 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]	[ [ -0.723434, 1.225638, 0.0036869999999999997 ], [ 0.6793800000000001, 1.195004, 0.006306 ], [ 1.422112, 0.004127, 0.006940000000000001 ], [ 0.712131, -1.20133, 0.004828 ], [ -0.693554, -1.2232319999999999, 0.00217 ], [ -1.4027669999...	Oc1cc(O)c(c(c1)O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	a4cd62a04231319584f309f378933661b1938b8f4386ed35e4a79371188ef22f	RDJUHLUBPADHNP
16	?	?	281.01828	271.1035	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	93.509178	0	0	0	0	0	0	0	0.014382	0.356613	0.570867	0.739518	1.075912	1.687742	2.247554	2.548804	3.181472	8.127238	17.125423	36.568291	48.052025	47.512596	24.61392	13.582074	5.860929	4.638946	5.490959	6.028683	4.15866	2.856919	2.076463	1.182352	1.269839	0.706048	0.861969	1.074753	1.214893	0.16884	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.091888	1.643863	1.910448	1.799108	1.527066	1.195988	0.566756	0.442061	0.159445	0.074525	0.012816	0.001579	0.000051	0	0.00777	0.022234	0.063872	0.251449	0.395302	0.486934	0.8742	1.311635	1.504947	2.250296	1.720869	2.884643	4.954243	7.762022	1.508342	0	0	0	0	0	C12H22N2O2		amide+	226.31528	16	271.104	281.018	4,360	O=C1CCCCCNC(=O)CCCCCN1	HERSSAVMHCMYSQ-UHFFFAOYSA-N	[ 6, 6, 6, 6, 8, 7, 6, 6, 6, 6, 6, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -0.94452, 2.68216, 0.54588 ], [ 0.14170000000000002, 3.59666, -0.039880000000000006 ], [ 1.57436, 3.13556, 0.2647 ], [ 1.8784200000000002, 1.83649, -0.45730000000000004 ], [ 1.81703, 1.70768, -1.67062 ], [ 2.28557, 0.771260000...	O=C1CCCCCNC(=O)CCCCCN1	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	ff5d21f713acd5112741a103d78fe0fd2b781533466175222b3c2f77bdbd45fb	HERSSAVMHCMYSQ
17	?	?	191.32118	172.39235	1.519127	3.57	0.0084	Hsieh	COOH	79.369914	0	0	0	0	0.035567	0.107276	0.144316	0.159882	0.260212	0.299774	0.397855	0.759246	4.548394	5.139483	7.299348	10.721096	13.267237	13.589043	14.156662	12.714842	9.504242	9.196041	7.360921	7.520333	6.463951	3.471506	3.685549	3.295784	3.117704	3.323427	3.45883	4.583271	3.209291	0.56846	0.002034	0	0	0	0	0	0	0	0	0	0	0	0.643278	1.354861	1.289259	1.021494	1.199486	1.000151	0.891721	0.871755	0.629073	0.472038	0.358089	0.166532	0.079087	0.01288	0.000982	0	0	0.011905	0.055623	0.104445	0.224025	0.409007	0.516046	0.849615	1.102047	1.67606	2.474441	1.598158	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.009154	0.056152	0.152617	0.21338	0.505957	0.736495	0.867096	1.72224	2.411706	5.319481	6.044719	1.899866	0.009374	0	0	0	0	0	0	0	C7H7NO4		carboxylic_acid+	169.13478	12	172.392	191.321	2,383	OC(=O)[C@@H]1CC=CC(=N1)C(=O)O	UWOCFOFVIBZJGH-YFKPBYRVSA-N	[ 6, 6, 6, 6, 7, 6, 6, 8, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.40187000000000006, -1.39985, -0.0694 ], [ 1.47208, -0.35737, -0.00804 ], [ 1.20035, 0.9561100000000001, -0.0022400000000000002 ], [ -0.20154000000000002, 1.38125, -0.031920000000000004 ], [ -1.22632, 0.59038, 0.011370000000000002 ], ...	OC(=O)[C@@H]1CC=CC(=N1)C(=O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	92a2714c9051f1cb2c72f957f746de55e5331efa19789b6d6d2ad3b621b1b6eb	UWOCFOFVIBZJGH
18	?	?	202.83118	184.01772	1.519127	3.57	0.0084	Hsieh	COOH	66.247153	0	0	0.002639	0.027248	0.047804	0.134063	0.232907	0.346456	0.556635	1.096137	1.615512	2.692542	4.68475	6.054501	6.497055	8.995625	12.144616	10.502311	9.056905	9.38958	7.667467	6.1182	6.652935	6.980363	6.970044	6.496417	7.492544	6.317736	6.489182	6.264427	4.713171	1.985	1.215775	0.528809	0.264312	0.290917	0.10409	0	0	0	0	0	0	0	0.102378	0.716044	0.864606	1.693169	2.080687	2.213481	2.163211	1.776923	1.551894	1.266557	1.33319	1.020792	0.561522	0.398323	0.228026	0.107623	0.039078	0.014073	0.001682	0.022049	0.103214	0.194307	0.415224	0.801443	1.042733	1.372399	2.066648	2.778492	1.693261	2.071773	1.759569	1.218387	1.858685	0.929892	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.019575	0.108716	0.321018	0.561879	1.168672	1.62841	2.505442	3.548055	3.153456	1.824341	0.891467	0.010128	0	0	0	0	0	0	0	0	C6H8O7		carboxylic_acid+	192.12352	13	184.018	202.831	2,578	OC[C@@H]([C@@H](C(=O)C(=O)C(=O)O)O)O	GJQWCDSAOUMKSE-HRFVKAFMSA-N	[ 6, 6, 6, 6, 8, 6, 8, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.8741979999999999, -0.041409, -0.023690000000000003 ], [ 0.432924, 1.219297, 0.7455189999999999 ], [ 1.018314, 2.5130600000000003, 0.12028000000000001 ], [ 0.6932200000000001, 3.740144, 0.9733569999999999 ], [ 1.5358269999999998, 4.474007999...	OC[C@@H]([C@@H](C(=O)C(=O)C(=O)O)O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	501a660340ce59bd126d5854e98f66a91891b05cd6527d5e8e25fe59778daff9	GJQWCDSAOUMKSE
19	?	?	170.3454	154.95911	1.519127	3.57	0.0084	Hsieh	COOH	82.578457	0	0.003867	0.034325	0.122658	0.281818	0.398198	0.311319	0.635543	0.506848	0.735023	1.220068	1.099	1.540356	2.311063	3.963781	5.768441	7.792529	8.105668	8.396271	9.272811	9.199254	9.823589	11.382424	11.301097	12.514318	11.289053	7.525481	3.78327	2.653356	2.247426	2.100124	2.201203	1.200917	0.424406	0.059634	0	0	0	0	0	0	0	0	0.225225	0.948393	0.826218	0.728922	1.212259	1.041114	1.16759	0.827448	1.131828	1.079599	0.842508	0.691398	0.549996	0.442754	0.278613	0.196997	0.103229	0.012346	0.000046	0	0.021255	0.070699	0.246438	0.510182	0.776891	1.198157	1.150753	1.301074	1.698709	2.5198	1.311261	0.000052	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.004287	0.035154	0.042382	0.097336	0.20334	0.298908	0.426117	0.641689	0.872457	1.202953	1.51463	1.414713	0.274891	0	0	0	0	0	0	0	C7H6O4	303-38-8	carboxylic_acid+	154.12014	11	154.959	170.345	2,060	OC(=O)c1cccc(c1O)O	GLDQAMYCGOIJDV-UHFFFAOYSA-N	[ 6, 6, 6, 6, 6, 6, 8, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]	[ [ -1.19343, -0.675, 0.12776 ], [ -0.00302, -1.37081, 0.23214 ], [ 1.24131, -0.6994, 0.14509000000000002 ], [ 1.24683, 0.68661, -0.04925 ], [ 0.00725, 1.40063, -0.15647000000000003 ], [ -1.19959, 0.7235, -0.0684 ], [ ...	OC(=O)c1cccc(c1O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	c773b196ed974f9d4c4df855739a4b40d636c6166223197700aa0c07ce7e307e	GLDQAMYCGOIJDV
20	?	?	209.28033	192.00175	1.519127	3.57	0.0084	Hsieh	COOH	86.718938	0	0.000045	0.020945	0.047545	0.061697	0.085709	0.259004	0.386127	0.655981	0.717317	1.029195	1.496391	1.602307	3.334579	5.113557	6.938627	15.745994	16.488354	13.563221	12.003662	10.309058	10.095927	9.192998	9.141897	9.86708	11.564442	11.421579	9.386126	8.368125	2.946757	2.402203	2.137777	1.668463	0.418553	0	0	0	0	0	0	0	0	0	0.00264	0.812511	1.249449	1.115879	1.08247	1.508949	1.193121	1.080764	0.827776	0.546585	0.627058	0.383316	0.325952	0.251814	0.448105	0.25887	0.096313	0.061753	0.007461	0.001788	0.02026	0.092141	0.219663	0.438213	0.538346	0.745173	1.435385	1.449305	2.097964	2.721454	2.804902	0.63861	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.006258	0.030498	0.087423	0.098174	0.264348	0.24853	0.544268	0.636338	0.910977	0.941657	1.198154	0.759065	0	0	0	0	0	0	0	0	C9H10O4		carboxylic_acid+	182.1733	13	192.002	209.28	2,765	OC(=O)CCc1cccc(c1O)O	QZDSXQJWBGMRLU-UHFFFAOYSA-N	[ 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -1.237363, -0.422888, -0.201704 ], [ -0.27265, -1.371883, 0.131655 ], [ 1.072306, -1.002286, 0.329951 ], [ 1.418007, 0.342787, 0.169508 ], [ 0.428654, 1.308477, -0.165372 ], [ -0.9006609999999999, 0.928947, -0.350941 ], ...	OC(=O)CCc1cccc(c1O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	66c0bae91b2bffc28b30224a4b364ce3f42745661e88aa79198bd6f557e5624d	QZDSXQJWBGMRLU
21	?	?	173.76264	151.33897	1.519127	3.57	0.0084	Hsieh	COOH	75.463467	0	0	0	0	0	0.003748	0.055256	0.080769	0.18421	0.265518	0.363452	0.4157	1.082152	2.803678	4.076711	7.072561	13.561102	15.709763	16.758326	19.505514	12.557673	10.611512	7.291079	4.61415	3.914821	3.562664	4.248413	2.756491	3.2114	2.608403	2.911161	2.412316	2.199255	0.537245	0.050014	0	0	0	0	0	0	0	0	0	0	0	0	0.047338	0.493629	0.516035	0.849146	0.888572	0.879533	0.699274	0.63067	0.582043	0.413944	0.338943	0.199165	0.111058	0.027261	0.003373	0.000014	0.009651	0.068429	0.090502	0.146537	0.400667	0.390346	0.649391	0.862439	1.199454	1.498628	1.695892	0.071941	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.007862	0.048542	0.117584	0.30325	0.530674	0.70551	1.246367	1.396917	2.297254	2.563995	3.399895	1.725902	0.23055	0	0	0	0	0	0	0	C6H10O4		carboxylic_acid+	146.1412	10	151.339	173.763	2,355	CC[C@](C(=O)O)(C(=O)C)O	VUQLHQFKACOHNZ-ZCFIWIBFSA-N	[ 6, 6, 6, 6, 8, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.057518, -0.158142, 0.144958 ], [ 2.536143, 0.140038, -0.03977 ], [ 3.011133, 1.437075, 0.63231 ], [ 2.512055, 2.721136, -0.083379 ], [ 3.351732, 3.36192, -0.677109 ], [ 1.077453, 3.068384, 0.020198999999999998 ], [ ...	CC[C@](C(=O)O)(C(=O)C)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	9df3382723f88501bffdd9cbdc5ef4d38a14a636d3e9894c7f950929e1751520	VUQLHQFKACOHNZ
22	?	?	161.26525	139.1246	1.519127	3.57	0.0084	Hsieh	COOH	71.805391	0	0	0	0	0	0.005135	0.057058	0.087452	0.212144	0.279298	0.283735	0.520578	0.607403	1.152521	4.462631	10.443811	15.838573	14.252017	16.430489	15.414252	10.383521	4.663234	4.12417	4.531937	4.158787	3.03702	3.756738	2.839548	3.211089	2.673199	2.850287	2.865495	2.16079	0.553388	0.058741	0	0	0	0	0	0	0	0	0	0	0	0	0.064858	0.50973	0.558735	0.97791	0.93469	0.683324	0.893823	0.653853	0.460286	0.453908	0.39178	0.171982	0.09627	0.020672	0.001942	0.000001	0.008293	0.045932	0.146016	0.137825	0.323556	0.484028	0.706839	0.773418	1.20332	1.768096	1.394117	0.141406	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.009989	0.060818	0.133424	0.28664	0.573547	0.675866	1.132633	1.595362	2.235181	3.008075	3.653673	1.707966	0.270778	0	0	0	0	0	0	0	C5H8O4		carboxylic_acid+	132.11462	9	139.125	161.265	2,141	CC(=O)[C@@](C(=O)O)(O)C	NMDWGEGFJUBKLB-YFKPBYRVSA-N	[ 6, 6, 8, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.07056, -0.09303, 0.17619 ], [ 2.54886, -0.17702, 0.16334 ], [ 3.2923400000000003, 0.24434000000000003, 1.02055 ], [ 3.21814, -0.87197, -1.0553 ], [ 2.8517900000000003, -2.34141, -1.14645 ], [ 2.89198, -0.14296, -2.38115 ...	CC(=O)[C@@](C(=O)O)(O)C	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	7a3a8a36bece2517d6a2d8a98ae3a42db248e0416e71a3db5f0475e74fb89f19	NMDWGEGFJUBKLB
23	?	?	206.72099	188.26335	1.519127	3.57	0.0084	Hsieh	COOH	77.462024	0.000318	0.013694	0.0764	0.235467	0.227361	0.449366	0.526224	0.762859	1.626389	1.412844	2.500016	2.421738	3.051045	4.54963	6.21826	8.633928	9.746742	10.054397	10.096814	11.713081	11.811849	13.127152	8.100431	5.594842	5.688618	5.488595	4.142392	3.853012	4.486942	3.573496	4.050373	4.427014	3.752441	1.406198	0.140162	0	0	0	0	0	0	0	0.028273	0.797575	1.035695	0.816454	0.60013	0.657344	0.501062	0.362048	0.566019	0.847408	0.614913	0.617104	0.40887	0.233087	0.113281	0.078377	0.03089	0.019081	0.001633	0.003584	0.000012	0.019466	0.03323	0.096682	0.372894	0.344876	0.591655	0.864139	1.116044	1.69993	2.354171	1.209836	0	0	0	0	0	0.040431	1.180392	1.918755	1.567814	1.110025	0.968856	0.676793	0.42145	0.290216	0.218215	0.045615	0.033635	0.038292	0.006411	0.00343	0.000532	0.013482	0.058126	0.202965	0.400984	0.613279	0.941933	1.708691	2.029479	3.12742	5.117033	7.643077	4.702153	0.646101	0	0	0	0	0	0	0	C7H7NO5		carboxylic_acid+	185.13418	13	188.263	206.721	2,447	O=C/C=C/C(=C(/C(=O)O)\N)/C(=O)O	KACPVQQHDVBVFC-PMRVSPHWSA-N	[ 6, 6, 6, 6, 6, 8, 8, 7, 6, 8, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.9972749999999999, -0.795226, -0.135562 ], [ 0.093454, -0.672792, 0.8467279999999999 ], [ -1.355352, -0.767027, 0.6853509999999999 ], [ -2.045851, -0.241137, -0.383775 ], [ -3.583487, -0.274735, -0.5413979999999999 ], [ -4.173442...	O=C/C=C/C(=C(/C(=O)O)\N)/C(=O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	4151b3442766cf569a1b199c6eb778ae2234b73b6d70534f83a8ac4499b4ff91	KACPVQQHDVBVFC
28	?	?	190.86549	165.86772	1.519127	3.57	0.0084	Hsieh	COOH	80.696287	0	0	0.004414	0.04174	0.092589	0.126332	0.148962	0.40968	0.995623	1.424761	2.156415	2.715912	3.109777	3.628054	6.145968	7.413407	6.54226	5.981174	6.260965	7.70085	9.477629	8.196213	9.839387	8.807822	9.148258	7.795539	4.872878	3.745262	3.376712	3.343764	3.308887	3.461737	2.431324	1.912659	0.609381	0.057098	0	0	0	0	0	0	0	0	0.17122	1.096902	1.674616	1.59552	1.330762	1.53871	1.2435	1.062836	1.063408	0.777814	0.529049	0.341556	0.164759	0.063452	0.0151	0.002841	0	0	0	0.008199	0.070391	0.121287	0.150432	0.368512	0.609761	0.691572	1.15258	1.54588	2.260512	1.493302	1.305924	0.106746	0	0	0	0	0	1.076354	2.964818	2.705112	1.786853	1.136546	0.581416	0.421788	0.117203	0.099016	0.034252	0.007823	0.002099	0.000586	0	0.008486	0.050203	0.12006	0.285658	0.514881	0.726439	1.116004	1.570314	2.270156	3.482177	4.137535	4.818097	2.626756	0.364803	0	0	0	0	0	0	C6H7NO4		carboxylic_acid+	157.12408	11	165.868	190.865	2,359	OC(=O)/C=C/C=C(\C(=O)O)/N	ZRHONLCTYUYMIQ-ZPUQHVIOSA-N	[ 6, 6, 6, 8, 8, 6, 6, 6, 8, 8, 7, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.93898, -0.0196, -0.33380000000000004 ], [ 0.14226000000000003, 1.01455, -0.034460000000000005 ], [ -1.29109, 1.0119, -0.40280000000000005 ], [ -1.82924, 0.40358000000000005, -1.2941500000000001 ], [ -2.10309, 1.81031, 0.377 ], [ ...	OC(=O)/C=C/C=C(\C(=O)O)/N	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	088b269a24b273a1c63d3e267ec33dda45a25c2c2591d097ce861a1a51769295	ZRHONLCTYUYMIQ
29	?	?	131.44243	105.6447	1.519127	3.57	0.0084	Hsieh	COOH	74.13205	0	0	0	0	0	0	0.020448	0.073263	0.122543	0.345133	1.523808	6.531068	4.531836	4.853537	6.219637	6.629076	5.920291	5.491374	5.323965	5.329881	3.545858	4.372955	3.627065	4.077893	3.714471	3.13244	3.331111	2.808669	2.975066	2.566045	2.763336	2.770585	2.381527	0.911942	0.221576	0.001443	0	0	0	0	0	0	0	0	0	0	0	0	0.18267	0.468084	0.564882	0.356053	0.441723	0.372117	0.279513	0.273019	0.172727	0.134361	0.128037	0.043493	0.018244	0.007845	0.000916	0.004118	0.039626	0.053768	0.063334	0.265706	0.211291	0.384831	0.59973	0.735448	1.074111	1.39616	0.124953	0	0	0	0	0	0	0	0	0.79896	1.809627	1.964579	1.271789	0.762667	0.483071	0.214524	0.213277	0.06474	0.025143	0.016121	0.000743	0.014116	0.079016	0.222376	0.382339	0.590967	0.887263	1.415033	1.528015	2.702749	3.565992	4.069768	2.814652	1.021388	0.009222	0	0	0	0	0	0	C3H5NO3		carboxylic_acid+	103.0767	7	105.645	131.442	1,622	O=C[C@@H](C(=O)O)N	XMTCKNXTTXDPJX-REOHCLBHSA-N	[ 6, 8, 6, 6, 8, 8, 7, 1, 1, 1, 1, 1 ]	[ [ 1.10851, 0.33604, -0.22116000000000002 ], [ 0.63804, 1.2203600000000001, 0.44871000000000005 ], [ 2.59917, -0.028180000000000004, -0.08875000000000001 ], [ 3.20886, -0.21788000000000002, -1.48722 ], [ 2.6182, -0.7291500000000001, -2.40653...	O=C[C@@H](C(=O)O)N	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	5c284c7f4d698539df444d03361c2f2aa5660b4f6d53011bc0a841aa5df16736	XMTCKNXTTXDPJX
30	?	?	184.32904	157.15701	1.519127	3.57	0.0084	Hsieh	COOH	84.267554	0	0.000139	0.01547	0.033502	0.043356	0.060172	0.076834	0.465713	0.769514	1.58686	1.700571	1.912085	2.43411	2.605687	5.696401	8.33162	11.595699	8.803999	8.099453	7.377834	8.245317	8.958707	8.682577	10.439914	10.491734	7.748507	3.084842	3.657512	2.651413	3.01404	3.142795	3.473982	1.902814	1.130008	0.568642	0.070829	0	0	0	0	0	0	0	0.008071	0.600127	0.880404	0.784165	0.759945	0.618836	0.731989	0.63925	0.644426	0.468958	0.198029	0.087605	0.030257	0.005519	0.000415	0.000004	0	0	0	0	0.005596	0.016095	0.085116	0.079971	0.170217	0.307123	0.38417	0.607673	1.016823	1.137098	0.043037	0	0	0	0	0	0	0.067569	2.243477	2.789149	2.159975	1.258959	0.996507	0.608236	0.373121	0.226751	0.103386	0.057617	0.014499	0.000384	0.000019	0	0.009267	0.042865	0.099923	0.235615	0.449542	0.991352	1.211156	1.930908	2.9101	4.915444	4.594741	3.781653	2.621246	0.452533	0	0	0	0	0	0	C6H7NO3		carboxylic_acid+	141.12468	10	157.157	184.329	2,278	O=C/C=C/C=C(\C(=O)O)/N	QCGTZPZKJPTAEP-NRNIAZNESA-N	[ 6, 6, 6, 8, 6, 6, 6, 8, 8, 7, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.03417, -0.06859000000000001, 0.09835 ], [ 0.36767000000000005, 0.9818700000000001, 0.60146 ], [ -1.10402, 0.97996, 0.79303 ], [ -1.69402, 1.9543400000000002, 1.2079 ], [ 2.47899, -0.06801, -0.07786000000000001 ], [ 3.1735, -...	O=C/C=C/C=C(\C(=O)O)/N	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	817e206d1a07dfdc70bf4a51d7f9bbb247d2761b33cf59accfe432319479552c	QCGTZPZKJPTAEP
31	?	?	219.10202	199.61509	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	null	0	0	0.006241	0.034293	0.045984	0.08706	0.317017	0.500293	0.679674	0.97206	1.196243	1.40804	2.206576	2.765548	3.937355	9.314552	13.101627	12.891969	12.881917	12.719379	13.322667	12.445046	9.548574	7.742217	6.504295	6.207219	6.065145	4.827693	4.891837	4.025069	3.407773	2.839277	1.922478	0.980165	0.789388	0.487669	0.033015	0	0	0	0	0	0	0	0.242115	0.90119	0.831686	1.099538	2.832085	3.008926	2.758644	2.492712	2.228885	1.826991	1.433342	1.369674	0.906097	0.633614	0.359888	0.163091	0.056519	0.007351	0.000214	0.032184	0.124435	0.258824	0.485043	0.919792	1.38312	1.836998	2.210396	2.920996	3.116781	3.343444	2.207075	1.898595	0.809541	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.004085	0.045117	0.080311	0.192409	0.39796	0.445653	0.892155	1.159337	1.402204	1.921024	1.342262	1.073119	1.740214	2.306205	0.294944	0	0	0	0	0	C5H13O7P		alcohol+	216.12628	13	199.615	219.102	3,046	OC[C@]([C@@H](COP(=O)(O)O)O)(O)C	XMWHRVNVKDKBRG-RFZPGFLSSA-N	[ 6, 6, 6, 8, 6, 6, 8, 15, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.2635049999999999, 0.00043099999999999996, 0.519262 ], [ 2.693353, -0.08381000000000001, 0.012914 ], [ 3.304969, 1.305101, -0.31327499999999997 ], [ 2.321669, 2.187162, -0.847331 ], [ 3.590259, -0.8642839999999999, 1.019755 ], [ ...	OC[C@]([C@@H](COP(=O)(O)O)O)(O)C	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	1b6be9110b9564f1042a73e37690e7412265d8675ff12a472a1c494071309fa3	XMWHRVNVKDKBRG
32	?	?	210.01974	183.69226	1.519127	3.57	0.0084	Hsieh	COOH	70.874288	0	0.000832	0.029031	0.073672	0.095789	0.134076	0.169312	0.371514	0.741362	0.873025	1.953031	4.696879	9.11449	9.341216	7.783511	9.541445	9.010592	10.573009	11.415407	8.538624	6.688017	6.413056	5.550763	4.29105	5.782724	4.883533	5.078147	4.74537	4.789336	4.927993	5.055558	5.280624	4.426228	1.137554	0.093228	0	0	0	0	0	0	0	0	0.048433	1.126185	1.936032	1.732484	1.693333	1.503919	1.689303	1.424467	1.320675	1.02188	0.785008	0.579539	0.457375	0.196343	0.124251	0.06605	0.013341	0.000175	0	0	0.019329	0.059761	0.188246	0.348569	0.57494	0.770446	1.364292	1.728667	2.693225	2.86747	1.785964	0.113909	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.011852	0.040743	0.150016	0.352346	0.621177	0.971119	1.500964	2.39353	3.425234	6.035203	8.631347	3.62312	0.429748	0	0	0	0	0	0	0	C7H6O6		carboxylic_acid+	186.11894	13	183.692	210.02	2,502	OC(=O)/C=C/C=C(C(=O)O)C(=O)O	SLUDRBHRUDRZJZ-HNQUOIGGSA-N	[ 6, 6, 6, 8, 8, 6, 6, 6, 8, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]	[ [ 0.968171, 0.025606, -0.448715 ], [ 0.262851, 1.142006, -0.251405 ], [ -1.221753, 1.174142, -0.395149 ], [ -2.029173, 0.6427889999999999, 0.317521 ], [ -1.69305, 1.9166, -1.452208 ], [ 2.422006, -0.024047, -0.253171 ], ...	OC(=O)/C=C/C=C(C(=O)O)C(=O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	37cdd0073b2ab33e6154860e84be23b9021026b70d83198323b5d2ecf4571c5a	SLUDRBHRUDRZJZ
33	?	?	104.517	83.67816	1.519127	3.57	0.0084	Hsieh	HB-ACCEPTOR	81.59145	0	0	0	0	0	0	0	0	0	0	0	0.656707	4.62887	4.391184	6.912043	8.571653	7.341333	4.683235	3.899573	3.575748	4.472262	5.399544	4.342395	5.609561	6.461769	8.946434	9.080606	0.90771	1.227611	1.23553	1.469338	1.547395	0.434923	0.008033	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.005096	0.027282	0.114244	0.104778	0.426645	0.379497	0.796377	1.138435	1.888651	2.745585	1.060049	0.026884	0	0	0	0	0	0	0	0	C2H3ClO		aldehyde+	78.49762	4	83.678	104.517	1,087	ClCC=O	QSKPIOLLBIHNAC-UHFFFAOYSA-N	[ 6, 6, 8, 17, 1, 1, 1 ]	[ [ 0.9014300000000001, -0.022760000000000002, -0.060500000000000005 ], [ 0.36891, -1.33153, -0.61216 ], [ -0.7759800000000001, -1.4186, -0.9851900000000001 ], [ 2.60228, -0.18941000000000002, 0.40542000000000006 ], [ 0.31348000000000004, 0.30217...	ClCC=O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	249e3304586b579bd573ff6ece649619cac9a5b42d9dcdfd0cfd4625bd2a9fef	QSKPIOLLBIHNAC
34	?	?	109.35752	84.8292	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	90.12482	0	0	0	0	0	0	0	0.041922	0.125552	0.187885	0.158849	0.32059	0.24505	0.564374	3.823759	7.048361	10.049202	11.335551	8.06431	5.994894	5.392713	5.331525	5.138598	5.721711	6.430967	6.381086	8.871483	2.828147	0.662349	0.467506	0.503994	0.427338	0.342483	0.305508	0.298529	0.293112	0.026446	0	0	0	0	0	0	0	0	0	0	0	0	0.267841	0.578753	0.62877	0.387168	0.568831	0.314981	0.403811	0.324925	0.215157	0.092105	0.047491	0.019556	0.0042	0.000294	0.005314	0.017268	0.065872	0.058645	0.130327	0.361823	0.362294	0.369912	0.647822	0.758237	0.834744	1.022404	1.376118	1.872711	0.236261	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C2H5ClO	107-07-3	alcohol+	80.5135	4	84.829	109.358	1,293	OCCCl	SZIFAVKTNFCBPC-UHFFFAOYSA-N	[ 6, 6, 17, 8, 1, 1, 1, 1, 1 ]	[ [ 1.04828, -0.10072, -0.0035700000000000003 ], [ 0.53161, -1.2888600000000001, -0.8061800000000001 ], [ 1.00453, -2.7939100000000003, 0.039650000000000005 ], [ 2.4730600000000003, -0.030010000000000002, -0.06977000000000001 ], [ 0.7296100000000001,...	OCCCl	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	4b3e9ae3e51cfe27638288226dc0c1da4624b714c14fbc4e1d3973e0bdf83cef	SZIFAVKTNFCBPC
35	?	?	183.79742	160.0074	1.519127	3.57	0.0084	Hsieh	COOH	82.832725	0	0	0	0	0	0.003813	0.054609	0.102125	0.227681	0.394755	2.764361	6.742147	7.955138	7.295188	6.660355	8.115366	7.866725	10.258676	10.821518	8.702075	9.928708	8.338516	7.581	9.433783	12.538268	4.536011	4.437366	3.280632	3.502578	3.444756	4.113354	2.776163	2.179466	0.653902	0.032183	0	0	0	0	0	0	0	0	0	0	0	0	0.048159	0.487854	0.652395	0.692364	0.614007	0.35618	0.400707	0.270622	0.182002	0.057454	0.011368	0.000583	0	0	0	0	0.005246	0.016901	0.07738	0.068875	0.192556	0.238498	0.36352	0.50651	0.731638	1.22226	1.068589	0.003144	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.011113	0.07838	0.151476	0.268462	0.84948	0.981592	1.774884	2.52021	4.347916	3.434231	4.036197	2.185186	0.148353	0	0	0	0	0	0	0	C6H5ClO4		carboxylic_acid+	176.5545	11	160.007	183.797	2,047	OC(=O)C[C@]1(Cl)C=CC(=O)O1	WGZZDRVKIXVYEI-LURJTMIESA-N	[ 6, 6, 6, 8, 6, 8, 6, 6, 8, 8, 17, 1, 1, 1, 1, 1 ]	[ [ 0.743205, -0.7354600000000001, -0.205649 ], [ 1.045048, 0.5360849999999999, 0.07482799999999999 ], [ -0.23064099999999998, 1.368079, 0.139017 ], [ -1.286851, 0.445913, -0.22975199999999998 ], [ -0.730096, -0.880543, -0.38984199999999997 ...	OC(=O)C[C@]1(Cl)C=CC(=O)O1	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	78790ad2c143f0e864ebc9cf5b9b291441240fa650bebaa28a98a954b975a191	WGZZDRVKIXVYEI
36	?	?	200.0753	183.91867	1.519127	3.57	0.0084	Hsieh	COOH	75.748667	0	0	0	0	0.016134	0.369158	0.521751	0.796292	0.805649	1.171836	1.824681	2.22807	3.184665	5.340527	8.295935	6.80062	8.789637	12.396155	16.015951	15.266345	14.543733	12.570811	9.300298	4.680304	4.553591	3.874068	4.267971	3.495829	3.631307	3.462728	3.986607	3.426253	2.726598	1.386413	0.153367	0	0	0	0	0	0	0	0	0	0	0	0.233844	0.883022	0.743673	1.095621	1.603314	1.233867	1.591254	0.97993	0.430745	0.538668	0.358543	0.219707	0.086203	0.069218	0.019174	0.001768	0.000007	0.013328	0.076285	0.176	0.281106	0.508728	0.832595	0.880496	1.508295	2.317953	2.073279	1.908826	1.652736	0.022317	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.006773	0.03949	0.109481	0.187799	0.432293	0.427802	1.136509	1.466536	2.423828	3.793889	4.474689	2.669428	0.683248	0	0	0	0	0	0	0	C7H12O5		carboxylic_acid+	176.16718	12	183.919	200.075	2,756	CC([C@@H]([C@@H](C(=O)O)O)C(=O)O)C	RNQHMTFBUSSBJQ-WHFBIAKZSA-N	[ 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.9640219999999999, -0.123042, 0.087369 ], [ 2.490841, -0.13905199999999998, -0.054217999999999995 ], [ 2.89116, -0.952027, -1.288321 ], [ 3.065122, 1.29927, -0.156602 ], [ 2.575205, 2.260294, 0.941465 ], [ 2.878362, 1.8035139...	CC([C@@H]([C@@H](C(=O)O)O)C(=O)O)C	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	81b55b4cdddb157993804520d85e89efd4d953d1b7e552467ddad4730f26c159	RNQHMTFBUSSBJQ
37	?	?	199.13986	178.91744	1.519127	3.57	0.0084	Hsieh	COOH	70.968363	0	0	0	0.000464	0.026701	0.07797	0.249262	0.448682	0.66645	1.05584	1.654057	1.823274	2.548415	6.356795	7.968436	10.019276	10.102251	11.581561	10.232243	8.301377	9.485092	7.404159	6.369341	6.865992	5.884639	6.419231	4.460734	4.895603	4.472813	3.527238	4.056637	3.490532	1.853145	0.967182	0.680444	0.385144	0.038772	0	0	0	0	0	0	0	0	0.012199	0.48293	0.984736	2.226798	2.866654	2.971145	2.517775	2.072861	1.663349	1.392822	1.05425	0.796146	0.545416	0.217389	0.091004	0.02197	0.002823	0.000178	0.019335	0.088806	0.204212	0.396683	0.593317	1.326818	1.435605	1.655791	2.606456	3.239393	2.28206	2.554494	3.136615	2.460706	0.346373	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.008327	0.042006	0.148836	0.437594	0.39698	0.668452	1.295712	1.450054	2.388711	2.792981	2.191477	0.682249	0	0	0	0	0	0	0	0	C6H10O6		carboxylic_acid+	178.14	12	178.917	199.14	2,681	OC[C@H]([C@H](CC(=O)C(=O)O)O)O	WPAMZTWLKIDIOP-WVZVXSGGSA-N	[ 6, 6, 6, 6, 8, 8, 8, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.1838549999999999, -0.086742, 0.025900000000000003 ], [ 0.581838, -1.272298, 0.798701 ], [ 1.002178, -1.267013, 2.293019 ], [ 0.189182, -2.280031, 3.117115 ], [ -0.006888, -1.782054, 4.440531 ], [ 2.403901, -1.537416, 2.3...	OC[C@H]([C@H](CC(=O)C(=O)O)O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	f5a41dfe182c6683c9411cdbbb100c8061eab2ee05a47b7b3a9aab57349c3bfe	WPAMZTWLKIDIOP
38	?	?	179.03525	158.81375	1.519127	3.57	0.0084	Hsieh	COOH	75.463467	0	0	0	0.003722	0.034438	0.057545	0.148136	0.224524	0.302694	0.493662	0.606371	1.038574	1.660748	1.363988	2.738835	4.058684	9.316477	17.122595	14.379003	15.417597	17.30975	15.757576	7.00419	5.62575	4.79203	4.296402	4.363192	3.789977	3.511402	3.270101	3.404667	2.617703	1.00646	0.338222	0.267724	0.062525	0	0	0	0	0	0	0	0	0	0.0978	0.622854	0.726766	1.32338	1.434494	1.393547	1.510325	0.82696	0.972048	0.621558	0.288998	0.326828	0.124232	0.046744	0.028519	0.003631	0.001278	0.000053	0.011337	0.056154	0.101773	0.219095	0.506991	0.475913	0.907503	1.036549	1.855677	1.65035	0.920089	0.939132	1.234117	0.399478	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.008726	0.069557	0.146245	0.355362	0.555834	0.862052	1.231204	1.839129	2.328771	2.863657	1.532975	0.192751	0	0	0	0	0	0	0	0	C6H10O4		carboxylic_acid+	146.1412	10	158.814	179.035	2,438	OCC(C(=O)C(=O)O)(C)C	PKVVTUWHANFMQC-UHFFFAOYSA-N	[ 6, 6, 6, 6, 8, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.9104979999999999, -0.017872, -0.055764999999999995 ], [ 2.441183, -0.014426999999999999, -0.045094999999999996 ], [ 2.979055, 1.111412, 0.8433069999999999 ], [ 2.988555, -1.377142, 0.45665000000000006 ], [ 2.718712, -2.41237, -0.4903119...	OCC(C(=O)C(=O)O)(C)C	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	bc963c2fd3839938f6c8e7ce234f284de9e71bcf7fe35c3d367f58bfb43b118b	PKVVTUWHANFMQC
39	?	?	162.23976	139.79981	1.519127	3.57	0.0084	Hsieh	HB-ACCEPTOR	85.6942	0	0	0	0	0	0	0	0	0	0.000009	0.104989	1.245781	1.715347	2.648461	7.827845	9.067949	16.384678	17.725893	13.098229	13.583695	16.70433	7.112126	3.319994	3.386131	2.798843	2.873872	3.12033	2.946362	3.352217	3.953573	4.649831	2.936919	0.749313	0.002209	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.012816	0.091877	0.218104	0.438813	0.740169	1.223401	1.95601	3.393681	5.819002	5.2036	1.826319	0.007392	0	0	0	0	0	0	0	0	C6H8O3		ester+	128.12592	9	139.8	162.24	2,169	O=C1C(=O)OCC1(C)C	HRTOQFBQOFIFEE-UHFFFAOYSA-N	[ 6, 6, 6, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.96086, -0.007030000000000001, 0.10551 ], [ 2.47217, 0.06943, -0.09811 ], [ 3.10631, 1.18518, 0.7680400000000001 ], [ 4.03391, 0.56777, 1.7161300000000002 ], [ 4.0846, -0.80981, 1.57747 ], [ 4.80143, -1.44875, 2.28723 ]...	O=C1C(=O)OCC1(C)C	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	bbe3d374b629efa2cbf8689461120bf933f5cb017d6f29a540b4525ac2d2b34e	HRTOQFBQOFIFEE
40	?	?	184.72513	164.94213	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	83.313107	0	0	0.000003	0.000166	0.000889	0.038202	0.279522	0.618154	0.968819	1.126478	1.483199	1.970572	2.240091	2.547277	3.550711	7.48398	13.975883	14.727942	12.922578	11.969279	9.974129	7.571837	6.916443	6.015224	4.937391	4.626512	5.142413	3.659701	2.948195	2.663271	2.706085	1.577694	1.61839	1.323364	1.062948	0.462898	0.018627	0	0	0	0	0	0	0	0	0	0.000121	0.321975	1.661038	2.066078	2.286946	2.171211	1.790101	1.340059	1.14465	1.011031	0.686935	0.534772	0.378686	0.210025	0.104128	0.038216	0.004898	0.019259	0.091806	0.170529	0.389804	0.807335	1.064424	1.39541	1.902841	3.001095	2.369488	3.239802	3.663297	4.672679	2.957484	0.166403	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.003393	0.010689	0.038734	0.08766	0.248777	0.221006	0.227356	0.492375	0.477051	0.429857	0.704743	0.765436	0.227148	0	0	0	0	0	0	0	C6H12O5		alcohol+	164.15648	11	164.942	184.725	2,708	OC[C@@H]1O[C@H](O)C[C@H]([C@@H]1O)O	PMMURAAUARKVCB-VANKVMQKSA-N	[ 6, 6, 6, 6, 8, 6, 8, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.6831600000000001, 1.23292, -0.18207 ], [ -0.7830100000000001, 1.2873, 0.24373000000000003 ], [ -1.52109, -0.020220000000000002, -0.13527 ], [ -0.77519, -1.27278, 0.368 ], [ 0.60692, -1.23019, -0.025980000000000003 ], [ 1.38288, ...	OC[C@@H]1O[C@H](O)C[C@H]([C@@H]1O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	e7985b700b40d4f1d533400d895384d2045e8b9a72351829a9e1217df396e674	PMMURAAUARKVCB
41	?	?	255.15688	230.63282	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	null	0	0.007182	0.054834	0.081608	0.101238	0.136818	0.153624	0.340446	0.590596	0.648759	0.726404	1.226647	3.265824	2.620973	2.601242	6.815885	13.860774	17.817066	18.044188	17.454138	18.440294	16.931709	14.388899	12.734108	11.582802	9.04407	8.421793	7.64468	6.570052	5.870234	5.029006	3.351861	1.597151	1.737278	0.316673	0	0	0	0	0	0	0	0	0.418272	2.127147	2.144575	1.831035	1.727959	1.372409	1.813372	1.792605	1.267724	1.229668	1.050481	0.641808	0.51689	0.28555	0.262658	0.103674	0.059756	0.024564	0.00088	0.000001	0.021945	0.075259	0.224646	0.456837	0.746337	0.908599	1.116916	1.756471	1.680115	1.474134	1.487504	0.281283	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.019404	0.089964	0.212819	0.325641	0.49584	0.77503	0.908436	1.336148	1.594543	1.544089	1.75306	5.532644	1.459755	0	0	0	0	0	0	0	C6H11O6PS		ketone+	242.1867	14	230.633	255.157	3,143	CSCCC(=O)/C(=C\OP(=O)(O)O)/O	YIEMFVNCENFBSD-GQCTYLIASA-N	[ 6, 16, 6, 6, 6, 8, 6, 6, 8, 15, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.795985, 4.01216, 1.429927 ], [ 3.930374, 2.775709, 0.12228299999999999 ], [ 3.533912, 1.210394, 0.963032 ], [ 4.814277, 0.46845899999999996, 1.298619 ], [ 5.521285, 1.006722, 2.503679 ], [ 5.102756, 1.874696, 3.246945 ...	CSCCC(=O)/C(=C\OP(=O)(O)O)/O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	bc7636e2d71925c79f58c523dd9755b5488d57c6ab802111d7ce7309e6e7d65c	YIEMFVNCENFBSD
42	?	?	243.67805	215.70406	1.519127	3.57	0.0084	Hsieh	COOH	75.855178	0	0.002353	0.031823	0.049872	0.088026	0.232115	0.3291	0.530466	0.550782	0.552587	0.845694	1.410452	2.517819	4.467104	9.416374	15.321197	17.382847	16.458632	16.600752	12.783959	13.613756	13.740511	12.404813	10.367895	8.417582	5.812375	4.912995	4.441861	4.399259	3.187718	3.777605	3.081941	2.755421	2.183293	0.945568	0.115382	0	0	0	0	0	0	0	0.13707	1.234474	1.310599	1.589599	1.573466	1.403468	0.996477	1.047341	0.865808	0.650791	0.637108	0.714739	0.613449	0.426452	0.244844	0.14512	0.037911	0.024883	0.004193	0.000929	0.02867	0.082063	0.217515	0.296172	0.419898	0.688838	0.786216	0.857926	1.559672	1.901045	1.989164	1.439805	0.766408	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00707	0.040334	0.160726	0.345537	0.658468	1.017813	1.575499	1.866614	2.757053	3.20639	4.158886	5.57677	3.148408	0.737142	0	0	0	0	0	0	C9H10O6		carboxylic_acid+	214.1721	15	215.704	243.678	3,088	O=C(CCC(=O)O)/C=C/C=C(\C(=O)O)/O	RFENOVFRMPRRJI-WMWQKROPSA-N	[ 6, 6, 6, 8, 8, 6, 8, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.45604, -0.33133, -0.6068800000000001 ], [ 0.7090700000000001, 0.9448900000000001, -0.9800500000000001 ], [ 0.6537400000000001, 1.16484, -2.47987 ], [ -0.31889, 1.01041, -3.17607 ], [ 1.80143, 1.5965600000000002, -3.07952 ], [ 2....	O=C(CCC(=O)O)/C=C/C=C(\C(=O)O)/O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	b55ec2c75fa918af56f74d048943b7205ce0fb4ada79c0604df6ac3e5796cc82	RFENOVFRMPRRJI
43	?	?	168.26441	149.28307	1.519127	3.57	0.0084	Hsieh	COOH	69.601954	0	0	0	0.00046	0.04746	0.115114	0.200775	0.39121	0.657619	0.993212	1.298196	1.72321	2.204123	5.241038	6.520689	11.017079	14.270222	14.256152	10.975235	5.690558	4.322215	4.549641	4.287123	3.240354	3.809046	4.026714	3.281695	3.036385	3.315614	3.016416	2.724683	3.212978	2.8771	2.196935	0.479391	0.015358	0	0	0	0	0	0	0	0	0	0.012092	0.858377	1.453842	1.773816	1.653574	1.250212	1.098697	1.028071	1.249588	0.928601	0.620036	0.442354	0.190873	0.140607	0.0474	0.003011	0.000063	0.000001	0.021032	0.0438	0.194933	0.337592	0.457185	0.737806	0.972117	1.488453	1.756422	2.714978	2.451917	1.893182	0.056921	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00803	0.031505	0.066138	0.172942	0.319094	0.495461	0.753508	1.054504	1.465553	2.460143	4.250817	5.106467	2.111068	0.098125	0	0	0	0	0	0	C5H8O5		carboxylic_acid+	148.11402	10	149.283	168.264	2,212	OC(=O)CC[C@@H](C(=O)O)O	HWXBTNAVRSUOJR-VKHMYHEASA-N	[ 6, 6, 6, 8, 8, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.015707, -0.100993, 0.077846 ], [ 0.17410499999999998, 0.414593, -1.087959 ], [ 0.411989, -0.39960599999999996, -2.342507 ], [ -0.09669799999999999, -1.455191, -2.618537 ], [ 1.309765, 0.124274, -3.234895 ], [ 2.52149, -0.058...	OC(=O)CC[C@@H](C(=O)O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	26c8223147c58e0768f9a782aeaab00367dd76ee74cfe64878398975e313734c	HWXBTNAVRSUOJR
47	?	?	174.67226	151.91385	1.519127	3.57	0.0084	Hsieh	COOH	79.05955	0	0	0	0.001695	0.032633	0.051957	0.063588	0.105646	0.097718	0.166577	0.209446	0.351066	0.395595	1.572629	3.763736	3.672498	5.796888	14.604075	21.8102	20.033463	20.261658	19.692749	8.657218	4.360374	4.038074	3.378547	3.18248	2.811652	2.876869	2.962677	2.957435	2.763799	0.874188	0.069958	0	0	0	0	0	0	0	0	0	0	0	0.04454	0.590209	0.656192	0.568068	0.674979	0.450427	0.552071	0.430155	0.495567	0.310035	0.25649	0.101351	0.046355	0.005335	0.000048	0	0	0	0.005087	0.016568	0.083164	0.131611	0.132789	0.352639	0.427763	0.691819	1.064382	1.261074	0.095585	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.009051	0.062514	0.152997	0.359933	0.675156	0.805554	1.321507	1.896849	2.497366	3.561043	2.035096	0.234121	0	0	0	0	0	0	0	0	C6H10O3		carboxylic_acid+	130.1418	9	151.914	174.672	2,398	C[C@@H](C(=O)C(=O)O)CC	JVQYSWDUAOAHFM-SCSAIBSYSA-N	[ 6, 6, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.07421, -0.48088000000000003, 1.4223400000000002 ], [ 2.55778, -0.12945, 0.032220000000000006 ], [ 2.98332, -1.16103, -1.03453 ], [ 2.39673, -0.8292900000000001, -2.40512 ], [ 4.49403, -1.17393, -1.11765 ], [ 5.20813, -0.387,...	C[C@@H](C(=O)C(=O)O)CC	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	bafe39da65a48761be03702302776c839a87cc6e8db2c8645d5ae3f1b3b9be78	JVQYSWDUAOAHFM
48	?	?	178.13975	145.80693	1.519127	3.57	0.0084	Hsieh	COOH	74.110223	0	0	0	0.004129	0.034652	0.053552	0.066519	0.182332	0.610951	0.830882	1.217447	1.962134	2.34474	4.777737	9.158895	10.64027	11.983543	10.998776	8.332479	7.535419	4.786371	6.234173	5.779465	6.994115	6.533588	5.502441	4.606314	4.394288	3.52238	3.638204	3.589917	3.22327	1.390937	0.765571	0.895843	0.135666	0	0	0	0	0	0	0	0	0	0.108519	0.626727	0.676336	0.594254	0.638042	0.43199	0.657155	0.417942	0.453557	0.301282	0.186908	0.15425	0.02635	0.007634	0.000082	0	0	0	0.005893	0.024536	0.065485	0.115129	0.188722	0.326309	0.450532	0.667876	1.116317	1.157979	0.039528	0	0	0	0	0	0	0	0.526887	2.384286	2.116862	1.900684	1.055366	0.830836	0.416754	0.363462	0.144012	0.110995	0.044884	0.015929	0.009227	0.000876	0.022857	0.112681	0.290025	0.597557	0.804644	1.382568	1.644255	2.544587	3.262944	4.481482	3.350639	2.562038	4.129531	0.866778	0	0	0	0	0	0	C5H7NO4		carboxylic_acid+	145.11338	10	145.807	178.14	2,253	NC(=O)CCC(=O)C(=O)O	COJBGNAUUSNXHX-UHFFFAOYSA-N	[ 6, 6, 6, 8, 7, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.21158, 0.14231000000000002, 0.29741 ], [ 0.46298000000000006, -1.09062, 0.79729 ], [ 0.49077000000000004, -1.14978, 2.31657 ], [ 0.69955, -0.1862, 3.03326 ], [ 0.20288, -2.39006, 2.88417 ], [ 2.67925, -0.09411000000000001, ...	NC(=O)CCC(=O)C(=O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	f30ae43a36b9c31863ca16e449bddc31af991ad50de0c74237bf8606dce4633e	COJBGNAUUSNXHX
49	?	?	156.01906	130.82268	1.519127	3.57	0.0084	Hsieh	COOH	74.988133	0	0	0	0.001873	0.03207	0.053221	0.06677	0.095082	0.116729	0.13615	0.250806	0.349184	0.389277	1.698161	4.344203	5.870484	6.520574	14.913306	17.891695	14.282911	15.78827	14.899527	5.785361	3.742443	3.662278	3.305912	3.012993	3.087088	2.963942	2.903943	2.842107	2.892269	0.931525	0.077916	0	0	0	0	0	0	0	0	0	0	0	0.049225	0.580037	0.672158	0.596493	0.607484	0.538083	0.444951	0.554411	0.390075	0.36404	0.223398	0.117962	0.030374	0.004667	0.000027	0	0	0	0.006079	0.029564	0.061888	0.103155	0.215955	0.261333	0.510822	0.597405	1.00574	1.356453	0.131572	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.009053	0.056771	0.168103	0.278367	0.527906	0.887328	1.288798	1.902846	2.522031	3.617124	2.138859	0.260752	0	0	0	0	0	0	0	0	C5H8O3		carboxylic_acid+	116.11522	8	130.823	156.019	2,062	CC(C(=O)C(=O)O)C	QHKABHOOEWYVLI-UHFFFAOYSA-N	[ 6, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.00882, -0.09226000000000001, -0.026430000000000002 ], [ 2.53343, -0.08262000000000001, -0.09426000000000001 ], [ 3.1745, -0.38695, 1.26194 ], [ 3.02701, -1.10564, -1.0974 ], [ 2.39854, -1.99504, -1.6148 ], [ 4.53027, -0.9908...	CC(C(=O)C(=O)O)C	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	063e9fd08cbfb32a72e02a49f404a379e17699deb733c3d9afb426a0fefc76ad	QHKABHOOEWYVLI
50	?	?	209.12789	186.46342	1.519127	3.57	0.0084	Hsieh	COOH	69.469994	0	0	0.003609	0.027401	0.038805	0.059749	0.108093	0.24645	0.415672	0.66024	1.263213	2.743773	4.928862	6.074554	8.91875	9.238158	9.795749	11.589417	10.146415	10.906635	10.500137	8.107835	7.990526	8.371613	6.310613	6.116253	6.523808	6.027614	4.506651	5.272959	3.725631	2.053624	1.432217	0.969713	0.627813	0.382754	0.07478	0	0	0	0	0	0	0	0.139996	0.720078	0.701842	0.754605	0.965656	1.574585	1.904209	2.121533	2.525217	2.201591	1.602069	1.419285	0.970754	0.550165	0.405188	0.201844	0.081278	0.031635	0.002984	0.031059	0.145293	0.269712	0.572133	1.110673	1.458397	1.449116	2.838953	3.12952	2.264023	2.851063	3.245216	2.894003	2.44544	0.668052	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.019746	0.083477	0.197911	0.287309	0.517687	0.968813	1.295139	1.781752	1.556957	1.37236	0.639716	0	0	0	0	0	0	0	0	0	C6H10O7		carboxylic_acid+	194.1394	13	186.463	209.128	2,792	OC[C@@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O	VBUYCZFBVCCYFD-HZLVTQRSSA-N	[ 6, 6, 6, 6, 6, 8, 6, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.82445, -0.11124, 0.11216000000000001 ], [ 0.75716, 1.3328600000000002, -0.42545000000000005 ], [ 0.879, 1.36509, -1.97201 ], [ 0.24666000000000002, 2.65919, -2.5552200000000003 ], [ 0.95408, 3.12286, -3.82055 ], [ 0.495170000000...	OC[C@@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	755eb2407b4b588144f8b3ad37232cfa03a50162d5e208d99c226003b842a1d9	VBUYCZFBVCCYFD
51	?	?	173.37122	143.48331	1.519127	3.57	0.0084	Hsieh	COOH	65.047258	0	0	0.009489	0.057688	0.100551	0.142911	0.201242	0.529121	0.435858	0.934563	0.843728	1.309924	2.359002	10.156321	10.510613	10.924996	9.941355	7.957657	5.818054	6.032741	6.002836	4.552084	5.511471	4.964242	4.597807	4.343058	4.599769	4.278252	4.165016	4.624746	4.340266	4.14418	2.87608	0.846212	0.085025	0	0	0	0	0	0	0	0	0	0.368107	1.515978	1.818608	1.804909	1.473387	1.538082	0.944237	0.971401	0.865916	0.549965	0.435922	0.19226	0.126943	0.034494	0.003059	0.000071	0	0	0	0.012657	0.049545	0.137959	0.190188	0.328546	0.743126	0.577828	1.421295	1.767434	1.948069	1.402228	0.528329	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.022096	0.078336	0.211357	0.420913	0.828609	0.951882	1.853779	2.535705	3.403805	5.135531	5.429793	2.160535	0.391937	0	0	0	0	0	0	0	C5H6O5	328-50-7	carboxylic_acid+	146.09814	10	143.483	173.371	2,121	OC(=O)CCC(=O)C(=O)O	KPGXRSRHYNQIFN-UHFFFAOYSA-N	[ 6, 6, 6, 8, 8, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]	[ [ 1.09007, -0.21855000000000002, 0.18635000000000002 ], [ 0.36147, -0.97189, -0.9230700000000001 ], [ 0.35991, -2.46143, -0.6580900000000001 ], [ 0.5921000000000001, -3.02112, 0.38035 ], [ 0.02637, -3.2583, -1.7315800000000001 ], [ ...	OC(=O)CCC(=O)C(=O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	67dde213ce2e89a1ea4ddf0d3f9bee67d93f459f362cc487dd2247f524c8340c	KPGXRSRHYNQIFN
58	?	?	138.88657	112.55599	1.519127	3.57	0.0084	Hsieh	COOH	69.898863	0	0	0	0.001182	0.029942	0.052623	0.065064	0.099892	0.097579	0.178205	0.18082	0.331799	0.499755	3.749302	8.835976	6.837313	6.319951	11.076599	14.250813	9.600922	8.236154	9.748693	6.266346	2.663045	3.363805	3.562396	2.727431	3.046183	2.877026	2.874372	2.972286	3.091008	1.114064	0.118816	0	0	0	0	0	0	0	0	0	0	0	0.031057	0.541548	0.66461	0.58125	0.638214	0.449806	0.590581	0.436407	0.441141	0.360302	0.226976	0.153221	0.028358	0.008361	0.000309	0	0	0	0.00723	0.028599	0.036069	0.162287	0.148272	0.323594	0.421407	0.662846	0.998777	1.379072	0.142384	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.015776	0.04307	0.152052	0.327533	0.481152	0.867493	1.294345	1.837927	2.652137	3.918985	2.566603	0.397628	0	0	0	0	0	0	0	0	C4H6O3		carboxylic_acid+	102.08864	7	112.556	138.887	1,761	CCC(=O)C(=O)O	TYEYBOSBBBHJIV-UHFFFAOYSA-N	[ 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]	[ [ 0.9468129999999999, -0.085905, -0.024658 ], [ 2.465249, -0.009292, 0.020284999999999997 ], [ 2.957377, 1.207483, 0.7341249999999999 ], [ 2.311508, 2.085746, 1.249377 ], [ 4.512028, 1.341113, 0.812519 ], [ 5.319381, 0.574987, ...	CCC(=O)C(=O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	7b56cf60768ef35dbd256a1de609383571f39790dbadcd906fdcd508d69a7957	TYEYBOSBBBHJIV
59	?	?	186.15761	161.32895	1.519127	3.57	0.0084	Hsieh	COOH	null	0	0.014849	0.067111	0.081202	0.135123	0.169213	0.241488	0.391944	0.476652	0.537998	0.97248	2.004029	1.869438	3.643861	5.968663	8.107018	7.59898	6.985394	8.754865	8.770997	8.134641	8.481455	7.868059	8.061613	5.819129	5.598159	4.943494	4.276929	3.64107	3.265176	2.900847	2.949264	1.825045	1.855544	1.190437	0.176938	0	0	0	0	0	0	0	0.864828	2.603378	2.13391	2.443906	2.137097	2.132339	1.744343	1.729325	1.775576	1.474533	1.487776	0.983338	0.615849	0.433337	0.254777	0.136899	0.059356	0.028399	0.00887	0.001861	0.032309	0.164899	0.271479	0.564813	0.885567	1.124599	1.380034	1.606143	1.823642	2.082927	1.212115	1.087384	1.637753	1.130468	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.020433	0.06335	0.159732	0.296079	0.422143	0.563265	0.827607	1.262066	1.681236	2.893	3.163899	5.122331	3.849757	0	0	0	0	0	0	0	C3H7O7P		carboxylic_acid+	186.05724	11	161.329	186.158	2,332	OC[C@@H](C(=O)O)OP(=O)(O)O	GXIURPTVHJPJLF-REOHCLBHSA-N	[ 6, 6, 6, 8, 8, 8, 15, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.7181839999999999, 0.207441, 0.5050800000000001 ], [ 0.414539, -0.906412, -0.520855 ], [ 1.094604, -2.221943, -0.10858699999999999 ], [ 2.266938, -2.316538, 0.160989 ], [ 0.315461, -3.3322950000000002, -0.050662 ], [ -0.993139, ...	OC[C@@H](C(=O)O)OP(=O)(O)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	5acfa3f59312dd3c6d411746f9813dbde94c70002d54b813e313c39fb62d8713	GXIURPTVHJPJLF
62	?	?	196.85202	178.83247	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	102.635536	0	0	0	0	0.003607	0.062894	0.097711	0.12318	0.133716	0.204952	0.231763	0.420057	2.628352	7.136415	8.06036	6.345958	6.690621	6.798698	8.57201	10.681594	12.354977	14.645301	17.078194	23.293787	28.748159	15.591359	9.686757	1.293748	1.050502	0.74865	0.62298	0.498049	0.415908	0.405231	0.249136	0	0	0	0	0	0	0	0	0	0	0	0.065243	0.794332	0.872908	0.787002	0.616384	0.678974	0.55858	0.519917	0.281587	0.27527	0.143285	0.090632	0.054154	0.017077	0.007846	0.001102	0.000058	0.003728	0.021234	0.074199	0.082992	0.096493	0.353979	0.306428	0.42241	0.588318	0.744641	1.013703	1.356135	1.148432	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C6H5Cl3O		alcohol+	199.4623	10	178.832	196.852	1,962	ClC1=C[C@H](Cl)C(=C[C@H]1O)Cl	KRQUJBMPSDPYMT-BBIVZNJYSA-N	[ 6, 6, 6, 6, 6, 6, 8, 17, 17, 17, 1, 1, 1, 1, 1 ]	[ [ -0.42832000000000003, 1.3613, -0.09553 ], [ 0.8837900000000001, 1.11099, -0.06981000000000001 ], [ 1.47137, -0.25178, 0.16031 ], [ 0.47879000000000005, -1.34951, -0.08655 ], [ -0.83503, -1.10214, -0.10939000000000002 ], [ -1.43964...	ClC1=C[C@H](Cl)C(=C[C@H]1O)Cl	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	8ec464242d1b97df1d6c5a8f83682d6773004bd9a955fac0af37f2452aef7b1e	KRQUJBMPSDPYMT
63	?	?	184.03588	149.58328	1.519127	3.57	0.0084	Hsieh	COOH	91.4178	0	0	0	0.00943	0.052523	0.070997	0.099228	0.239933	0.487462	0.48646	0.730614	1.441999	2.92844	4.601399	6.74639	9.164838	9.068213	12.184917	13.122383	11.320335	11.402302	11.030396	10.539439	4.850821	4.018469	3.829212	2.960806	2.873927	2.692401	2.269906	2.219949	2.158869	2.346751	1.792765	0.449592	0.156531	0.126953	0.071562	0.034479	0.021934	0.010561	0.001032	0	0	0	0.247799	0.949954	0.896665	0.886456	1.212864	0.992292	0.417039	0.396343	0.178883	0.135565	0.09866	0.031152	0.007177	0.001797	0.00007	0	0	0	0.004906	0.023384	0.051147	0.111662	0.117543	0.31125	0.337891	0.462752	0.707184	0.925208	1.441224	0.861756	0	0	0	0	0	0	0	0	0	0.04531	1.060069	2.607336	2.69001	1.979231	1.370009	0.658531	0.321568	0.136993	0.028782	0.00936	0.01225	0.039505	0.137887	0.347545	0.396705	0.509733	0.80081	1.112869	1.685714	2.269577	3.767404	4.854095	2.06429	1.000085	1.134143	0.903799	0.62361	0.576409	0.409668	0.060131	C5H12N2O2		carboxylic_acid+	132.16098	9	149.583	184.036	2,660	C[C@@H](C[C@@H](C(=O)O)N)N	PCEJMSIIDXUDSN-IMJSIDKUSA-N	[ 6, 6, 6, 6, 6, 8, 8, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.8299700000000001, -0.06988000000000001, -0.16918000000000002 ], [ 2.35621, -0.019020000000000002, -0.04338 ], [ 2.94415, -1.4388100000000001, 0.20151000000000002 ], [ 2.67948, -1.9146900000000002, 1.6399400000000002 ], [ 2.92767, -3.43448, ...	C[C@@H](C[C@@H](C(=O)O)N)N	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	725c682292ce229a78c4f026b4c79795ba775e03310d0046e8cded6af9584027	PCEJMSIIDXUDSN
64	?	?	188.18551	168.43331	1.519127	3.57	0.0084	Hsieh	HB-DONOR-ACCEPTOR	94.9753	0	0	0	0	0.00026	0.093519	0.203279	0.267248	0.261623	0.399899	0.476231	0.765761	0.938723	1.62369	8.341485	8.240921	8.889985	7.888749	7.73389	11.8518	11.752109	12.004536	14.660446	17.823809	18.57972	16.510645	3.312076	2.26388	1.89275	1.938552	1.581931	1.059143	0.980022	0.722851	0.638861	0.022328	0	0	0	0	0	0	0	0	0	0	0.00471	1.18111	1.816007	1.707461	1.205993	1.33829	1.066037	1.191072	0.554219	0.640765	0.374605	0.155358	0.163961	0.04262	0.010637	0.003541	0.000133	0.010109	0.044776	0.069673	0.237633	0.409166	0.382178	0.597874	1.195952	0.983981	1.378772	2.191455	2.419074	2.944932	0.142657	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	C6H6Cl2O2		alcohol+	181.01664	10	168.433	188.186	2,066	O[C@@H]1C=C(Cl)[C@H](C=C1Cl)O	CPXFTNFOQXXRBF-OLQVQODUSA-N	[ 6, 6, 6, 6, 6, 6, 8, 17, 8, 17, 1, 1, 1, 1, 1, 1 ]	[ [ -0.5267400000000001, 1.39067, 0.00193 ], [ 0.78, 1.1369500000000001, 0.07658000000000001 ], [ 1.40224, -0.2431, 0.09637000000000001 ], [ 0.36768, -1.34163, 0.10924 ], [ -0.9390600000000001, -1.08791, 0.03459 ], [ -1.56130000000000...	O[C@@H]1C=C(Cl)[C@H](C=C1Cl)O	data/pm6opt_chnopsfcl300nosalt/train/000000001-000543794.json	30c6d42f3647c79aaacf06d1a151d1cbff374e33892dd49827036c3b32e193d7	CPXFTNFOQXXRBF

End of preview. Expand in Data Studio

PubChemQC COSMO profiles with original PM6 geometries

All 361,583 profiles from Kim and Kwon, Zenodo 20672192, joined one-to-one by CID to neutral S0 PM6-optimized geometries from PubChemQC PM6 / MolSSI. Please cite both original datasets, including Nakata et al., DOI 10.1021/acs.jcim.0c00740.

atomic_numbers and positions preserve original atom order, explicit hydrogens, and Angstrom coordinates. No geometry generation, salt stripping, neutralization, or hydrogen removal was applied. p_000 through p_152 are surface areas in Angstrom squared in NHB/OH/OT order (51 bins each, -0.025 to 0.025 e/Angstrom squared). area_A2 and volume_A3 retain the profile header precision.

Connectivity groups share one deterministic train/validation split (seed 42026, approximately 98/2). Molecules overlapping ESOL or FreeSolv by connectivity are retained separately in benchmark_overlap and excluded from COSMO training. Pre-existing PCQM pretraining overlap is not removed retroactively.

Raw labels are preserved. label_transform.json supplies train-only statistics: log1p for the 153 bins, ln for A and V, then per-output z-score with scale floor 0.001. Recover bins with expm1 and A,V with exp after reversing standardization. The training objective equally weights the mean bin error, area error and volume error. The transform does not enforce nonnegativity or sum-to-area constraints. See manifest.json and pm6_source.json for immutable sources, coverage and hashes.

Downloads last month: 85

Models trained or fine-tuned on Queimo/pubchemqc-cosmo-pm6

Queimo/rem3di-pcqm-epoch2-cosmo

Updated 2 days ago • 323 • 1