smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCOCC3)ccc1-2)N1CCOCC1	ZINC000001958617	194156191	/nfs/dbraw/zinc/15/61/91/194156191.db2.gz	YBRWACARTLGCDI-UHFFFAOYSA-N	0	2	493.563	0.935	50	30		JCEALN
CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)CCO)ccc1-2	ZINC000002234208	554107001	/nfs/dbraw/zinc/10/70/01/554107001.db2.gz	ANRLXXGZJFTJHC-UHFFFAOYSA-N	0	2	469.541	0.119	50	30		JCEALN
COCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCOC)ccc1-2	ZINC000002332759	194159969	/nfs/dbraw/zinc/15/99/69/194159969.db2.gz	QJYTZJJXEZYMBM-UHFFFAOYSA-N	0	2	469.541	0.743	50	30		JCEALN
CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2	ZINC000002818155	194166100	/nfs/dbraw/zinc/16/61/00/194166100.db2.gz	MGCNNIGEMOYYGR-UHFFFAOYSA-N	0	2	497.595	0.992	50	30		JCEALN
O=S(=O)(NCCCO)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCCO)ccc1-2	ZINC000003078222	527214641	/nfs/dbraw/zinc/21/46/41/527214641.db2.gz	SIQDVSMYBXGALW-UHFFFAOYSA-N	0	2	469.541	0.215	50	30		JCEALN
C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000004149268	562932543	/nfs/dbraw/zinc/93/25/43/562932543.db2.gz	RNIADBXQDMCFEN-IWVLMIASSA-N	0	2	476.869	0.059	50	30	in-vitro	JCEALN
CN(C)/C=N/S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NS(C)(=O)=O)s2)cc1	ZINC000008857455	554754019	/nfs/dbraw/zinc/75/40/19/554754019.db2.gz	ZBLFGLBGMQXCQY-OQLLNIDSSA-N	0	2	478.603	0.919	50	30		JCEALN
COc1ccccc1NS(=O)(=O)c1ccc(OC)c(NN=C2C(=O)NC(=S)NC2=O)c1	ZINC000009508650	524644964	/nfs/dbraw/zinc/64/49/64/524644964.db2.gz	DWTHQDARFLIKJH-UHFFFAOYSA-N	0	2	463.497	0.803	50	30		JCEALN
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000014879992	555840660	/nfs/dbraw/zinc/84/06/60/555840660.db2.gz	DYKFCLLONBREIL-KVUCHLLUSA-N	0	2	457.483	0.187	50	30	fda	JCEALN
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2O	ZINC000019800833	556378298	/nfs/dbraw/zinc/37/82/98/556378298.db2.gz	DYKFCLLONBREIL-PYOFKWECSA-N	0	2	457.483	0.187	50	30	biogenic,in-vitro	JCEALN
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000029240863	556349265	/nfs/dbraw/zinc/34/92/65/556349265.db2.gz	DYKFCLLONBREIL-KLURGKLGSA-N	0	2	457.483	0.187	50	30		JCEALN
COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1O	ZINC000035979740	521996436	/nfs/dbraw/zinc/99/64/36/521996436.db2.gz	CNRWNQOVMIYVRG-UDWIEESQSA-N	0	2	460.451	0.613	50	30		JCEALN
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2O	ZINC000036372473	569773603	/nfs/dbraw/zinc/77/36/03/569773603.db2.gz	DYKFCLLONBREIL-WTIUCFQTSA-N	0	2	457.483	0.187	50	30		JCEALN
C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000037868226	569799582	/nfs/dbraw/zinc/79/95/82/569799582.db2.gz	GGQJXCQBBONZFX-LCGMSONLSA-N	0	2	476.869	0.216	50	30	world	JCEALN
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000071273786	569696085	/nfs/dbraw/zinc/69/60/85/569696085.db2.gz	DYKFCLLONBREIL-LKAKZKOMSA-N	0	2	457.483	0.187	50	30		JCEALN
CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000072319783	569702145	/nfs/dbraw/zinc/70/21/45/569702145.db2.gz	PQJQFLNBMSCUSH-SBAJWEJLSA-N	0	2	487.509	0.114	50	30	investigational	JCEALN
C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000084402690	569709119	/nfs/dbraw/zinc/70/91/19/569709119.db2.gz	GGQJXCQBBONZFX-IWVLMIASSA-N	0	2	476.869	0.216	50	30	world	JCEALN