smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(N)n1)C[C@]1(CCC[N@H+](Cc3ccccc3[O-])CC1)O2	ZINC000257274352	443126393	/nfs/dbraw/zinc/12/63/93/443126393.db2.gz	NKQKWHCOTZKRDG-GOSISDBHSA-N	0	3	341.415	1.706	40	10		EDCBHN
Nc1nc2c(c(N)n1)C[C@]1(CCC[N@@H+](Cc3ccccc3[O-])CC1)O2	ZINC000257274352	443126398	/nfs/dbraw/zinc/12/63/98/443126398.db2.gz	NKQKWHCOTZKRDG-GOSISDBHSA-N	0	3	341.415	1.706	40	10		EDCBHN
CN(C)CCNC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S	ZINC000054360894	214233033	/nfs/dbraw/zinc/23/30/33/214233033.db2.gz	MGKHCBUFLKYIDD-FLIBITNWSA-N	0	3	339.442	1.159	40	10		EDCBHN
CN(C)c1ccc([C@H]2NC(=N)Nc3nc(=O)c4ccccc4n32)cc1	ZINC000022241547	441277295	/nfs/dbraw/zinc/27/72/95/441277295.db2.gz	YAXRZDGMADEDPG-HNNXBMFYSA-N	0	3	334.383	1.750	40	10		EDCBHN
COc1ccc(CN[C@@H]2COC[C@H]2Cc2cc(C)no2)cc1CO	ZINC000012366571	211357888	/nfs/dbraw/zinc/35/78/88/211357888.db2.gz	BSOPIWLXQPSBBL-NVXWUHKLSA-N	0	3	332.400	1.831	40	10		EDCBHN
[O-]c1ccccc1C[NH2+][C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O	ZINC000514288780	448160940	/nfs/dbraw/zinc/16/09/40/448160940.db2.gz	CVPMMTGUTIEZQH-CWRNSKLLSA-N	0	3	342.386	1.341	40	10	biogenic,in-vitro	EDCBHN
COc1ccc(CN2CC[C@@H](CO)N(C)c3cccnc3C2)c(O)c1	ZINC000225496150	443107944	/nfs/dbraw/zinc/10/79/44/443107944.db2.gz	DYALQQYDTHOQJA-HNNXBMFYSA-N	0	3	343.427	1.999	40	10	biogenic,in-vitro	EDCBHN
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2[O-])[C@@H]1O)c1ccccc1	ZINC000077264332	441744727	/nfs/dbraw/zinc/74/47/27/441744727.db2.gz	CHXPGTYUMAFSIP-NXHRZFHOSA-N	0	3	342.395	1.040	40	10	biogenic,in-vitro	EDCBHN
CN(C)c1ccc([C@@H]2NC(=N)Nc3nc(=O)c4ccccc4n32)cc1	ZINC000022241544	441277769	/nfs/dbraw/zinc/27/77/69/441277769.db2.gz	YAXRZDGMADEDPG-OAHLLOKOSA-N	0	3	334.383	1.750	40	10		EDCBHN
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2[O-])[C@@H]1O	ZINC000077263889	441743273	/nfs/dbraw/zinc/74/32/73/441743273.db2.gz	ODLYOTISWVXGFR-UNEWFSDZSA-N	0	3	336.432	1.163	40	10	biogenic,in-vitro	EDCBHN
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2[O-])[C@@H]1O)c1cccs1	ZINC000077264223	441744909	/nfs/dbraw/zinc/74/49/09/441744909.db2.gz	LDHGTVMZCIYIQP-XPKDYRNWSA-N	0	3	348.424	1.102	40	10	biogenic,in-vitro	EDCBHN
O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21	ZINC000005390024	440952457	/nfs/dbraw/zinc/95/24/57/440952457.db2.gz	ODQHMLBNJHJVIM-UHFFFAOYSA-N	0	3	326.352	1.161	40	10		EDCBHN