smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000027436267	561860072	/nfs/dbraw/zinc/86/00/72/561860072.db2.gz	WDWOYRXCDMLVRA-KEOOTSPTSA-N	-3	1	701.780	1.013	10	0		KDAEML
O=C([O-])CN(CC[N@H+](CC(=O)[O-])C[C@H](CO[P@](=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000028108825	561902715	/nfs/dbraw/zinc/90/27/15/561902715.db2.gz	NZLPWFTXPYJYSS-AREMUKBSSA-N	-5	1	737.696	1.747	10	0	fda	KDAEML
Nc1ncnc2c1c(Cc1cccc3ccccc31)nn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000077271347	553656288	/nfs/dbraw/zinc/65/62/88/553656288.db2.gz	NPKUTVNELHUNPS-QTQZEZTPSA-N	-3	1	647.367	1.115	10	0	in-vitro	KDAEML
Nc1ncnc2c1c(Cc1cccc3ccccc31)nn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000077271347	553656287	/nfs/dbraw/zinc/65/62/87/553656287.db2.gz	NPKUTVNELHUNPS-QTQZEZTPSA-N	-3	1	647.367	1.115	10	0	in-vitro	KDAEML
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1	ZINC000095785803	291714469	/nfs/dbraw/zinc/71/44/69/291714469.db2.gz	JBSTZXRMJYWRCO-UAFDTWFTSA-N	-2	1	771.725	1.725	10	0	biogenic	KDAEML
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c([O-])c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1	ZINC000095785806	291714486	/nfs/dbraw/zinc/71/44/86/291714486.db2.gz	JBSTZXRMJYWRCO-GOVQCWKCSA-N	-2	1	771.725	1.725	10	0	biogenic	KDAEML
Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc3cc(/C=C4/NC(=S)[N-]C4=O)oc3cc2N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000150347533	571460909	/nfs/dbraw/zinc/46/09/09/571460909.db2.gz	NDZJHHSXSQASIG-GIJQJNRQSA-N	-5	1	656.626	1.495	10	0	in-vitro	KDAEML
N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000150351221	571462153	/nfs/dbraw/zinc/46/21/53/571462153.db2.gz	HMTFXPJOBPIOIN-DKBYMCRTSA-N	-2	1	952.996	1.908	10	0	in-vitro	KDAEML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000158909958	571529938	/nfs/dbraw/zinc/52/99/38/571529938.db2.gz	ILXFKEOLRYLPJG-JMLLCIOISA-N	-4	1	719.110	1.190	10	0		KDAEML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000158909958	571529937	/nfs/dbraw/zinc/52/99/37/571529937.db2.gz	ILXFKEOLRYLPJG-JMLLCIOISA-N	-3	1	719.110	1.190	10	0		KDAEML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000158910095	571529946	/nfs/dbraw/zinc/52/99/46/571529946.db2.gz	ILXFKEOLRYLPJG-RTOGKPCTSA-N	-4	1	719.110	1.190	10	0		KDAEML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000158910095	571529945	/nfs/dbraw/zinc/52/99/45/571529945.db2.gz	ILXFKEOLRYLPJG-RTOGKPCTSA-N	-3	1	719.110	1.190	10	0		KDAEML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c([O-])c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000163902304	717154653	/nfs/dbraw/zinc/15/46/53/717154653.db2.gz	DBPPRLRVDVJOCL-FQRUVTKNSA-O	-2	1	753.236	1.153	10	0	in-man	KDAEML
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-]	ZINC000301320176	572144080	/nfs/dbraw/zinc/14/40/80/572144080.db2.gz	RHBCIUIAEWGNRQ-FKBYEOEOSA-N	-2	1	713.424	1.362	10	0		KDAEML
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320246	572144014	/nfs/dbraw/zinc/14/40/14/572144014.db2.gz	ZMACFNNHVXCOQG-MIRJVGOZSA-N	-2	1	796.716	1.561	10	0		KDAEML
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320255	572144100	/nfs/dbraw/zinc/14/41/00/572144100.db2.gz	ZMACFNNHVXCOQG-WSEBHVOGSA-N	-2	1	796.716	1.561	10	0		KDAEML
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320260	572144117	/nfs/dbraw/zinc/14/41/17/572144117.db2.gz	ZMACFNNHVXCOQG-ZRIRBKMQSA-N	-2	1	796.716	1.561	10	0		KDAEML