smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[n+]1ccc(C(=O)N=NC(=O)C2=CC[N@@H+](C)C=C2)cc1	ZINC000334157440	206119637	/nfs/dbraw/zinc/11/96/37/206119637.db2.gz	LSECJJSAWYQGNY-UHFFFAOYSA-O	2	2	271.300	1.846	50	10		CDCALP
C[n+]1ccc(C(=O)N=NC(=O)C2=CC[N@H+](C)C=C2)cc1	ZINC000334157440	206119640	/nfs/dbraw/zinc/11/96/40/206119640.db2.gz	LSECJJSAWYQGNY-UHFFFAOYSA-O	2	2	271.300	1.846	50	10		CDCALP
[NH3+]Cc1ccc(N2CCN(c3cccc[nH+]3)CC2)cc1	ZINC000019865486	356510368	/nfs/dbraw/zinc/51/03/68/356510368.db2.gz	VIWVFHNMQOOTOW-UHFFFAOYSA-N	2	2	268.364	1.867	50	10		CDCALP
Cc1[nH+]c[nH]c1CSCCNc1nc(N)[nH+]cc1C	ZINC000091966235	180293861	/nfs/dbraw/zinc/29/38/61/180293861.db2.gz	SBLBGDRLCJIJPV-UHFFFAOYSA-N	2	2	278.385	1.744	50	10		CDCALP
CN(C)c1ccc(C[NH2+]CCC[NH+]2CCOCC2)cc1	ZINC000002565417	355975304	/nfs/dbraw/zinc/97/53/04/355975304.db2.gz	CDGSFTLYWCBCHB-UHFFFAOYSA-N	2	2	277.412	1.565	50	10		CDCALP
COc1ccc(C[NH2+]CCC[NH+]2CCOCC2)cc1C	ZINC000035052423	370213530	/nfs/dbraw/zinc/21/35/30/370213530.db2.gz	MNKZYXQCWIAWPB-UHFFFAOYSA-N	2	2	278.396	1.816	50	10		CDCALP
CCN(CC)c1ccc(C[NH2+]CC[NH2+]CCO)cc1	ZINC000019370619	356482541	/nfs/dbraw/zinc/48/25/41/356482541.db2.gz	DMPIDZDWPLYJFD-UHFFFAOYSA-N	2	2	265.401	1.204	50	10		CDCALP
Cc1c[nH+]ccc1CC[NH2+]Cc1cc(CO)ccc1O	ZINC000585140240	342219065	/nfs/dbraw/zinc/21/90/65/342219065.db2.gz	APPGOVGDZRXZOR-UHFFFAOYSA-N	2	2	272.348	1.920	50	10		CDCALP
CC(C)(C)c1cccc(C[N@@H+]2CCO[C@H](C[NH3+])C2)c1O	ZINC000067447337	377081405	/nfs/dbraw/zinc/08/14/05/377081405.db2.gz	LBEBBUFEGDURQE-CYBMUJFWSA-N	2	2	278.396	1.849	50	10		CDCALP
CC(C)(C)c1cccc(C[N@H+]2CCO[C@H](C[NH3+])C2)c1O	ZINC000067447337	377081412	/nfs/dbraw/zinc/08/14/12/377081412.db2.gz	LBEBBUFEGDURQE-CYBMUJFWSA-N	2	2	278.396	1.849	50	10		CDCALP
C[NH2+]Cc1ccc(OC)c(C[NH+]2CCOCC2)c1	ZINC000016942028	356449234	/nfs/dbraw/zinc/44/92/34/356449234.db2.gz	XKAKVVMZHNANNO-UHFFFAOYSA-N	2	2	250.342	1.247	50	10		CDCALP
CC(C)(C)c1cccc(C[N@@H+]2CCO[C@@H](C[NH3+])C2)c1O	ZINC000067447338	377081880	/nfs/dbraw/zinc/08/18/80/377081880.db2.gz	LBEBBUFEGDURQE-ZDUSSCGKSA-N	2	2	278.396	1.849	50	10		CDCALP
CC(C)(C)c1cccc(C[N@H+]2CCO[C@@H](C[NH3+])C2)c1O	ZINC000067447338	377081885	/nfs/dbraw/zinc/08/18/85/377081885.db2.gz	LBEBBUFEGDURQE-ZDUSSCGKSA-N	2	2	278.396	1.849	50	10		CDCALP
COc1ccc(O)c(C[N@@H+]2CCOC[C@@H](C[NH+](C)C)C2)c1	ZINC000072146961	176325895	/nfs/dbraw/zinc/32/58/95/176325895.db2.gz	XZSLKXPREZIDRY-ZDUSSCGKSA-N	2	2	294.395	1.411	50	10		CDCALP
COc1ccc(O)c(C[N@H+]2CCOC[C@@H](C[NH+](C)C)C2)c1	ZINC000072146961	176325897	/nfs/dbraw/zinc/32/58/97/176325897.db2.gz	XZSLKXPREZIDRY-ZDUSSCGKSA-N	2	2	294.395	1.411	50	10		CDCALP
Oc1ccccc1C[NH2+]CC[NH2+]Cc1ccccc1O	ZINC000019367006	356483411	/nfs/dbraw/zinc/48/34/11/356483411.db2.gz	MLFXJCXPSODAIS-UHFFFAOYSA-N	2	2	272.348	1.977	50	10		CDCALP
COc1ccc(O)c(C[N@@H+]2CCOC[C@H](C[NH+](C)C)C2)c1	ZINC000072146960	482451436	/nfs/dbraw/zinc/45/14/36/482451436.db2.gz	XZSLKXPREZIDRY-CYBMUJFWSA-N	2	2	294.395	1.411	50	10		CDCALP
COc1ccc(O)c(C[N@H+]2CCOC[C@H](C[NH+](C)C)C2)c1	ZINC000072146960	482451437	/nfs/dbraw/zinc/45/14/37/482451437.db2.gz	XZSLKXPREZIDRY-CYBMUJFWSA-N	2	2	294.395	1.411	50	10		CDCALP
COc1ccc(C[N@H+](C)C2CC[NH+](C)CC2)c(O)c1	ZINC000004988853	170049883	/nfs/dbraw/zinc/04/98/83/170049883.db2.gz	OYLHFFNPDDJHJR-UHFFFAOYSA-N	2	2	264.369	1.927	50	10		CDCALP
COc1ccc(C[N@@H+](C)C2CC[NH+](C)CC2)c(O)c1	ZINC000004988853	170049885	/nfs/dbraw/zinc/04/98/85/170049885.db2.gz	OYLHFFNPDDJHJR-UHFFFAOYSA-N	2	2	264.369	1.927	50	10		CDCALP