smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C)NC(=O)[C@H](CC1CCC1)C2	ZINC000013913387	581093899	/nfs/dbraw/zinc/09/38/99/581093899.db2.gz	AYWIUHKKDARFIP-GOSISDBHSA-N	1	1	423.517	2.060	1	0		HEAFMO
CC[C@@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N@H+]1[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4	ZINC000070454853	291204637	/nfs/dbraw/zinc/20/46/37/291204637.db2.gz	WAULTDWQPCNZBI-IIDKCYCOSA-N	1	1	405.491	2.451	1	0	biogenic,in-vitro	HEAFMO
COc1ccc2c(c1)C[N@@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)C2	ZINC000038460247	581093563	/nfs/dbraw/zinc/09/35/63/581093563.db2.gz	CMGVRLPXTCGYEI-UHFFFAOYSA-N	1	1	416.445	2.341	1	0		HEAFMO
COc1ccc2c(c1)C[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)C2	ZINC000038460247	581093564	/nfs/dbraw/zinc/09/35/64/581093564.db2.gz	CMGVRLPXTCGYEI-UHFFFAOYSA-N	1	1	416.445	2.341	1	0		HEAFMO
CC[C@@H](O)C[C@@]12[C@H]3CC[N@@H+]1[C@H]1C[C@@H]2O[C@@]32O/C(=C3/OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000095912244	291204622	/nfs/dbraw/zinc/20/46/22/291204622.db2.gz	WXCVDEUJZBRYIT-CLGIFVPVSA-N	1	1	403.475	2.060	1	0	biogenic,in-vitro	HEAFMO
CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NC3CC3)cn2)CC1	ZINC000001483664	132247002	/nfs/dbraw/zinc/24/70/02/132247002.db2.gz	NWGUQINBWHBOIR-UHFFFAOYSA-N	1	1	408.506	2.152	1	0		HEAFMO
COc1cc2[nH+]c(N3CCN(C(=O)C4=C[C@@H]5C=C[C@H]4CC5)CC3)nc(N)c2cc1OC	ZINC000002022684	536895058	/nfs/dbraw/zinc/89/50/58/536895058.db2.gz	MXXRJJCMLRPJOF-CABCVRRESA-N	1	1	421.501	2.400	1	0		HEAFMO
C[NH+]1CCN(NCc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1	ZINC000049124943	581093560	/nfs/dbraw/zinc/09/35/60/581093560.db2.gz	AGRVNXQAHMJVIS-UHFFFAOYSA-N	1	1	400.486	2.189	1	0		HEAFMO
Cc1ccc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C	ZINC000027898939	581094003	/nfs/dbraw/zinc/09/40/03/581094003.db2.gz	INDPQHZQXSBCCD-UHFFFAOYSA-N	1	1	405.502	2.413	1	0		HEAFMO
O[C@@H]1C[N@@H+](Cc2ccc3ccccc3n2)CC[C@H]1N1CCN(c2ccccn2)CC1	ZINC000011664908	132348752	/nfs/dbraw/zinc/34/87/52/132348752.db2.gz	YSGYUGPXVGUDDU-DHIUTWEWSA-N	1	1	403.530	2.387	1	0		HEAFMO
O[C@@H]1CN(Cc2ccc3ccccc3n2)CC[C@H]1[NH+]1CCN(c2ccccn2)CC1	ZINC000011664908	132348753	/nfs/dbraw/zinc/34/87/53/132348753.db2.gz	YSGYUGPXVGUDDU-DHIUTWEWSA-N	1	1	403.530	2.387	1	0		HEAFMO
C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2OC1(C)C	ZINC000085595326	291202094	/nfs/dbraw/zinc/20/20/94/291202094.db2.gz	OYZUQFKMKLWDEQ-OHMHXEGESA-N	1	1	417.458	2.172	1	0	biogenic,in-vitro	HEAFMO
C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2OC1(C)C	ZINC000085595326	291202096	/nfs/dbraw/zinc/20/20/96/291202096.db2.gz	OYZUQFKMKLWDEQ-OHMHXEGESA-N	1	1	417.458	2.172	1	0	biogenic,in-vitro	HEAFMO
CC[C@H](O)[C@@H]1CCC[C@H]2[C@@H]3C(=CCC[N@@H+]12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3C	ZINC000085532532	291204885	/nfs/dbraw/zinc/20/48/85/291204885.db2.gz	SKRHLHLYXMJBNB-OHDXVQFPSA-N	1	1	405.491	2.212	1	0	biogenic,in-vitro	HEAFMO
CC[C@H](O)C[C@@]12[C@H]3CC[N@@H+]1[C@H]1C[C@@H]2O[C@@]32O/C(=C3/OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000072178149	560078252	/nfs/dbraw/zinc/07/82/52/560078252.db2.gz	WXCVDEUJZBRYIT-CZYNPZIOSA-N	1	1	403.475	2.060	1	0	biogenic,in-vitro	HEAFMO
Cc1cc(C[N@H+]2CCC[C@@H]2CN(C)c2cc(N)n3nc(-c4ccco4)nc3n2)no1	ZINC000028383976	581091495	/nfs/dbraw/zinc/09/14/95/581091495.db2.gz	UXBJITNUXNWZPA-OAHLLOKOSA-N	1	1	408.466	2.364	1	0		HEAFMO
Cc1cc(C[N@@H+]2CCC[C@@H]2CN(C)c2cc(N)n3nc(-c4ccco4)nc3n2)no1	ZINC000028383976	581091496	/nfs/dbraw/zinc/09/14/96/581091496.db2.gz	UXBJITNUXNWZPA-OAHLLOKOSA-N	1	1	408.466	2.364	1	0		HEAFMO
COc1ccccc1N1CC[NH+](CCCCNC(=O)[C@H]2Cc3ccccc3CN2)CC1	ZINC000013525827	581096104	/nfs/dbraw/zinc/09/61/04/581096104.db2.gz	IJWGCZQGTQBSAC-JOCHJYFZSA-N	1	1	422.573	2.428	1	0		HEAFMO
Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[N@H+](C)CC3)nc(-c3ccc(C)o3)n2)n1	ZINC000036126809	581091474	/nfs/dbraw/zinc/09/14/74/581091474.db2.gz	NDSMOKBIZMIYDJ-UHFFFAOYSA-N	1	1	423.521	2.424	1	0		HEAFMO
CC[C@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N@H+]1[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4	ZINC000070454849	291204888	/nfs/dbraw/zinc/20/48/88/291204888.db2.gz	WAULTDWQPCNZBI-GQNVXEHFSA-N	1	1	405.491	2.451	1	0	biogenic,in-vitro	HEAFMO
Cc1cc(C[N@H+]2CCCC[C@@H]2CN(C)c2nc3nc(-c4ccco4)nn3c(N)n2)no1	ZINC000013612441	581091489	/nfs/dbraw/zinc/09/14/89/581091489.db2.gz	BLMCWULLZFZSKV-OAHLLOKOSA-N	1	1	423.481	2.149	1	0		HEAFMO
Cc1cc(C[N@@H+]2CCCC[C@@H]2CN(C)c2nc3nc(-c4ccco4)nn3c(N)n2)no1	ZINC000013612441	581091490	/nfs/dbraw/zinc/09/14/90/581091490.db2.gz	BLMCWULLZFZSKV-OAHLLOKOSA-N	1	1	423.481	2.149	1	0		HEAFMO
C[C@@H](C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)[N@@H+]1CCc2ccc3c(c2CC1)OCO3	ZINC000035087398	581096324	/nfs/dbraw/zinc/09/63/24/581096324.db2.gz	BPEXEDGEGUHCBA-BYOMNDQOSA-N	1	1	412.530	2.260	1	0		HEAFMO
C[C@@H](C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)[N@H+]1CCc2ccc3c(c2CC1)OCO3	ZINC000035087398	581096325	/nfs/dbraw/zinc/09/63/25/581096325.db2.gz	BPEXEDGEGUHCBA-BYOMNDQOSA-N	1	1	412.530	2.260	1	0		HEAFMO
C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2OC1(C)C	ZINC000085595324	291202087	/nfs/dbraw/zinc/20/20/87/291202087.db2.gz	MWIBBZYNXPVRKO-OHMHXEGESA-N	1	1	417.458	2.172	1	0	biogenic,in-vitro	HEAFMO
C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2OC1(C)C	ZINC000085595324	291202089	/nfs/dbraw/zinc/20/20/89/291202089.db2.gz	MWIBBZYNXPVRKO-OHMHXEGESA-N	1	1	417.458	2.172	1	0	biogenic,in-vitro	HEAFMO
CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@H]1C[C@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O	ZINC000095910353	291204242	/nfs/dbraw/zinc/20/42/42/291204242.db2.gz	PCBIPQCGIDTUOL-HBAPOPBVSA-N	1	1	419.562	2.063	1	0	biogenic,in-vitro	HEAFMO
CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@H]1C[C@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O	ZINC000095910353	291204243	/nfs/dbraw/zinc/20/42/43/291204243.db2.gz	PCBIPQCGIDTUOL-HBAPOPBVSA-N	1	1	419.562	2.063	1	0	biogenic,in-vitro	HEAFMO
CC[C@H]1C[N@H+]2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000033833533	291204891	/nfs/dbraw/zinc/20/48/91/291204891.db2.gz	IXWWTVSMMIIIFZ-JCIDKMOXSA-N	1	1	400.475	2.406	1	0	biogenic,in-vitro	HEAFMO
COc1cccc(-c2n[nH]c3c2CN(c2nc(N4CCC[C@H](O)C4)cc[nH+]2)CC3)c1	ZINC000043102950	525719560	/nfs/dbraw/zinc/71/95/60/525719560.db2.gz	JMRLTHRVVUJBSP-INIZCTEOSA-N	1	1	406.490	2.399	1	0		HEAFMO
C[C@H](C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)[N@@H+]1CCc2ccc3c(c2CC1)OCO3	ZINC000035087400	581096274	/nfs/dbraw/zinc/09/62/74/581096274.db2.gz	BPEXEDGEGUHCBA-SATXIWLDSA-N	1	1	412.530	2.260	1	0		HEAFMO
C[C@H](C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)[N@H+]1CCc2ccc3c(c2CC1)OCO3	ZINC000035087400	581096275	/nfs/dbraw/zinc/09/62/75/581096275.db2.gz	BPEXEDGEGUHCBA-SATXIWLDSA-N	1	1	412.530	2.260	1	0		HEAFMO