smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCCn3cc[nH+]c3)C2=O)cc1	ZINC000033544434	559209430	/nfs/dbraw/zinc/20/94/30/559209430.db2.gz	XCENTXSHBWCWHI-LFIBNONCSA-N	1	2	416.528	2.299	40	10		HECBLO
CC(C)[C@H]1[NH2+]C2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	ZINC000004313126	560895813	/nfs/dbraw/zinc/89/58/13/560895813.db2.gz	WNJRJDCMWAWMBB-FGTMMUONSA-N	1	2	406.413	2.377	40	10		HECBLO
CN(C)c1ccc(C[N@@H+]2CCOC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)cc1	ZINC000096269038	291204928	/nfs/dbraw/zinc/20/49/28/291204928.db2.gz	BUWATHHGMWAHDB-HXUWFJFHSA-N	1	2	404.532	2.436	40	10	biogenic,in-vitro	HECBLO
CN(C)c1ccc(C[N@H+]2CCOC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)cc1	ZINC000096269038	291204931	/nfs/dbraw/zinc/20/49/31/291204931.db2.gz	BUWATHHGMWAHDB-HXUWFJFHSA-N	1	2	404.532	2.436	40	10	biogenic,in-vitro	HECBLO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cc(Cl)ccc2O)C3)C[C@@H](C)O1	ZINC000019497575	558896314	/nfs/dbraw/zinc/89/63/14/558896314.db2.gz	XPJYWTMQOKJMAW-CHWSQXEVSA-N	1	2	404.898	2.301	40	10		HECBLO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cc(Cl)ccc2O)C3)C[C@@H](C)O1	ZINC000019497575	558896316	/nfs/dbraw/zinc/89/63/16/558896316.db2.gz	XPJYWTMQOKJMAW-CHWSQXEVSA-N	1	2	404.898	2.301	40	10		HECBLO
COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH]c[nH+]1	ZINC000018129639	558831803	/nfs/dbraw/zinc/83/18/03/558831803.db2.gz	CHQYABRKEOPDKI-LDADJPATSA-N	1	2	424.486	2.391	40	10		HECBLO
COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH+]c[nH]1	ZINC000018129639	558831804	/nfs/dbraw/zinc/83/18/04/558831804.db2.gz	CHQYABRKEOPDKI-LDADJPATSA-N	1	2	424.486	2.391	40	10		HECBLO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cc(Cl)ccc2O)C3)C[C@H](C)O1	ZINC000019497576	558896472	/nfs/dbraw/zinc/89/64/72/558896472.db2.gz	XPJYWTMQOKJMAW-BETUJISGSA-N	1	2	404.898	2.301	40	10		HECBLO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cc(Cl)ccc2O)C3)C[C@H](C)O1	ZINC000019497576	558896475	/nfs/dbraw/zinc/89/64/75/558896475.db2.gz	XPJYWTMQOKJMAW-BETUJISGSA-N	1	2	404.898	2.301	40	10		HECBLO
CC(C)[C@H]1[NH2+]C2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000102729186	560731709	/nfs/dbraw/zinc/73/17/09/560731709.db2.gz	WNJRJDCMWAWMBB-RCCFBDPRSA-N	1	2	406.413	2.377	40	10		HECBLO
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cc(Cl)ccc2O)C3)C[C@H](C)O1	ZINC000072347281	558944247	/nfs/dbraw/zinc/94/42/47/558944247.db2.gz	XPJYWTMQOKJMAW-STQMWFEESA-N	1	2	404.898	2.301	40	10		HECBLO
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cc(Cl)ccc2O)C3)C[C@H](C)O1	ZINC000072347281	558944249	/nfs/dbraw/zinc/94/42/49/558944249.db2.gz	XPJYWTMQOKJMAW-STQMWFEESA-N	1	2	404.898	2.301	40	10		HECBLO
C[N@@H+](Cc1cc(Br)cc(Br)c1O)CN1C(=O)CCC1=O	ZINC000031666703	558751930	/nfs/dbraw/zinc/75/19/30/558751930.db2.gz	IFTQIKFSMCJJRO-UHFFFAOYSA-N	1	2	406.074	2.456	40	10		HECBLO
C[N@H+](Cc1cc(Br)cc(Br)c1O)CN1C(=O)CCC1=O	ZINC000031666703	558751932	/nfs/dbraw/zinc/75/19/32/558751932.db2.gz	IFTQIKFSMCJJRO-UHFFFAOYSA-N	1	2	406.074	2.456	40	10		HECBLO
CC(C)[C@H]1[NH2+]C2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000013115726	569409435	/nfs/dbraw/zinc/40/94/35/569409435.db2.gz	WNJRJDCMWAWMBB-OKZBNKHCSA-N	1	2	406.413	2.377	40	10		HECBLO
O=c1[nH]c(N2CCOCC2)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)c(F)c1)C2	ZINC000019292976	558864711	/nfs/dbraw/zinc/86/47/11/558864711.db2.gz	QNFHJNVUWWZFHP-UHFFFAOYSA-N	1	2	413.497	2.316	40	10		HECBLO
O=c1[nH]c(N2CCOCC2)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)c(F)c1)C2	ZINC000019292976	558864713	/nfs/dbraw/zinc/86/47/13/558864713.db2.gz	QNFHJNVUWWZFHP-UHFFFAOYSA-N	1	2	413.497	2.316	40	10		HECBLO
CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCC[NH+]1CCOCC1	ZINC000103918233	560735005	/nfs/dbraw/zinc/73/50/05/560735005.db2.gz	FHUMGQZOKYSMBM-CYVLTUHYSA-N	1	2	401.467	2.293	40	10		HECBLO
O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)NCCCn1cc[nH+]c1	ZINC000033543733	559209365	/nfs/dbraw/zinc/20/93/65/559209365.db2.gz	VZDARDNTWFJXEC-XNTDXEJSSA-N	1	2	404.492	2.430	40	10		HECBLO