smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCC/C(C)=C/CN[C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000025994958	202137301	/nfs/dbraw/zinc/13/73/01/202137301.db2.gz	GJCPDBXQCCIZHF-QRGSLGLQSA-N	0	3	329.437	-0.153	1	0		EBAFHN
CN(C)CCn1cc(NC(=O)c2nc(NC=O)cn2C)nc1C(N)=O	ZINC000027327725	202153907	/nfs/dbraw/zinc/15/39/07/202153907.db2.gz	XKCZHMWOUDPFRZ-UHFFFAOYSA-N	0	3	348.367	-0.902	1	0		EBAFHN
CC(C)=CCC/C(C)=C/CN[C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000025994965	202138249	/nfs/dbraw/zinc/13/82/49/202138249.db2.gz	GJCPDBXQCCIZHF-JRTOTOPZSA-N	0	3	329.437	-0.153	1	0		EBAFHN
CC(C)C(=O)NCCNC[C@@H](O)COc1ccc(O)c(CO)c1	ZINC000026943509	202150115	/nfs/dbraw/zinc/15/01/15/202150115.db2.gz	GCMYMAAIEULWAA-CYBMUJFWSA-N	0	3	326.393	-0.014	1	0		EBAFHN
CN1C(=O)[C@@H]2[C@@H](N=C(NCCN)N2Cc2ccccc2)N(C)C1=O	ZINC000036350327	213087934	/nfs/dbraw/zinc/08/79/34/213087934.db2.gz	JYUQKLNLSBQYPN-STQMWFEESA-N	0	3	330.392	-0.375	1	0		EBAFHN
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@]1(C)O)[C@H]23	ZINC000001319792	560180450	/nfs/dbraw/zinc/18/04/50/560180450.db2.gz	QVCMHGGNRFRMAD-QGANALPKSA-N	0	3	325.361	-0.393	1	0	biogenic,in-vitro	EBAFHN
COc1cc(N2CC[C@@H]3O[C@@H](C(=O)NCCN(C)C)C[C@@H]32)ncn1	ZINC000097954344	219064850	/nfs/dbraw/zinc/06/48/50/219064850.db2.gz	MRZFPFCYSSECPE-RWMBFGLXSA-N	0	3	335.408	-0.101	1	0		EBAFHN
COCCNC(=O)NCCNC[C@H](O)COc1ccc(O)cc1	ZINC000026980916	212543826	/nfs/dbraw/zinc/54/38/26/212543826.db2.gz	DVVYTAIPOQDELG-ZDUSSCGKSA-N	0	3	327.381	-0.333	1	0		EBAFHN
CN1C(=O)[C@@H]2[C@H](N=C(NCCN)N2Cc2ccccc2)N(C)C1=O	ZINC000036350326	213087910	/nfs/dbraw/zinc/08/79/10/213087910.db2.gz	JYUQKLNLSBQYPN-QWHCGFSZSA-N	0	3	330.392	-0.375	1	0		EBAFHN
CN1C(=O)[C@H]2[C@@H](N=C(NCCN)N2Cc2ccccc2)N(C)C1=O	ZINC000036350329	213088043	/nfs/dbraw/zinc/08/80/43/213088043.db2.gz	JYUQKLNLSBQYPN-OLZOCXBDSA-N	0	3	330.392	-0.375	1	0		EBAFHN
N=C(N)Nc1nc(CSCCNC2=N[S@](=O)N=C2N)cs1	ZINC000253700172	244041102	/nfs/dbraw/zinc/04/11/02/244041102.db2.gz	JDKAFLSRQPKFCQ-OAQYLSRUSA-N	0	3	346.467	-0.381	1	0		EBAFHN
NC(=[NH2+])NCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040412698	213300587	/nfs/dbraw/zinc/30/05/87/213300587.db2.gz	LJMDEQJKGZKPQD-STQMWFEESA-N	0	3	333.392	-0.385	1	0		EBAFHN
NC(=[NH2+])NCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000039372298	213234735	/nfs/dbraw/zinc/23/47/35/213234735.db2.gz	XTWSWDJMIKUJDQ-NEPJUHHUSA-N	0	3	337.380	-0.905	1	0	endogenous,in-man	EBAFHN
N=C(N)Nc1nc(CSCCNC2=N[S@@](=O)N=C2N)cs1	ZINC000253700169	244041566	/nfs/dbraw/zinc/04/15/66/244041566.db2.gz	JDKAFLSRQPKFCQ-NRFANRHFSA-N	0	3	346.467	-0.381	1	0		EBAFHN
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000039372301	574414476	/nfs/dbraw/zinc/41/44/76/574414476.db2.gz	XTWSWDJMIKUJDQ-NWDGAFQWSA-N	0	3	337.380	-0.905	1	0	endogenous,in-vitro	EBAFHN
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23	ZINC000014594852	296263808	/nfs/dbraw/zinc/26/38/08/296263808.db2.gz	QVCMHGGNRFRMAD-DBXOSMHCSA-N	0	3	325.361	-0.393	1	0	endogenous,in-man	EBAFHN
Cn1c2ccccc2c([O-])c(C(=O)NCCNCCNCC[NH3+])c1=O	ZINC000101392794	219126145	/nfs/dbraw/zinc/12/61/45/219126145.db2.gz	KVYYZNYNSCMRTP-UHFFFAOYSA-N	0	3	347.419	-0.888	1	0		EBAFHN
CN1C(=O)[C@H]2[C@H](N=C(NCCN)N2Cc2ccccc2)N(C)C1=O	ZINC000036350328	213087443	/nfs/dbraw/zinc/08/74/43/213087443.db2.gz	JYUQKLNLSBQYPN-CHWSQXEVSA-N	0	3	330.392	-0.375	1	0		EBAFHN
CC(=O)N[C@H]1[C@H]([N@@H+]2CCCCC[C@@H]2CO)C=C(C(=O)[O-])C[C@@H]1N	ZINC000014944958	581098604	/nfs/dbraw/zinc/09/86/04/581098604.db2.gz	IIIHFJUFPWPHFQ-LXTVHRRPSA-N	0	3	325.409	-0.161	1	0		EBAFHN
CC(=O)N[C@H]1[C@H]([N@H+]2CCCCC[C@@H]2CO)C=C(C(=O)[O-])C[C@@H]1N	ZINC000014944958	581098605	/nfs/dbraw/zinc/09/86/05/581098605.db2.gz	IIIHFJUFPWPHFQ-LXTVHRRPSA-N	0	3	325.409	-0.161	1	0		EBAFHN