smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H]([NH+](C)C)[C@H]1O	ZINC000003954155	561690831	/nfs/dbraw/zinc/69/08/31/561690831.db2.gz	OBRZWGUUEBAZNK-KTDBXEOASA-N	1	2	563.559	2.127	1	10		KECFLO
CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]	ZINC000014088919	561736319	/nfs/dbraw/zinc/73/63/19/561736319.db2.gz	KYZQHPHXYFTWRL-JSLVBRCRSA-N	1	2	596.733	2.308	1	10		KECFLO
CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]	ZINC000014088919	561736318	/nfs/dbraw/zinc/73/63/18/561736318.db2.gz	KYZQHPHXYFTWRL-JSLVBRCRSA-N	1	2	596.733	2.308	1	10		KECFLO
COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1	ZINC000028769257	561960754	/nfs/dbraw/zinc/96/07/54/561960754.db2.gz	HJYJTJPDPDETSI-JYIVOWJTSA-N	1	2	626.759	2.316	1	10		KECFLO
COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1	ZINC000028769257	561960753	/nfs/dbraw/zinc/96/07/53/561960753.db2.gz	HJYJTJPDPDETSI-JYIVOWJTSA-N	1	2	626.759	2.316	1	10		KECFLO
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1	ZINC000028769776	561961013	/nfs/dbraw/zinc/96/10/13/561961013.db2.gz	USGGZYYLFZHMLW-LLQHYSMESA-N	1	2	638.770	2.078	1	10		KECFLO
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1	ZINC000028769776	561961012	/nfs/dbraw/zinc/96/10/12/561961012.db2.gz	USGGZYYLFZHMLW-LLQHYSMESA-N	1	2	638.770	2.078	1	10		KECFLO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@](O)(CO)CN=[N+]=[N-]	ZINC000028770206	561961090	/nfs/dbraw/zinc/96/10/90/561961090.db2.gz	LUPQNEFFSGNMEI-DICLNWCISA-N	1	2	656.785	2.423	1	10		KECFLO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@](O)(CO)CN=[N+]=[N-]	ZINC000028770206	561961088	/nfs/dbraw/zinc/96/10/88/561961088.db2.gz	LUPQNEFFSGNMEI-DICLNWCISA-N	1	2	656.785	2.423	1	10		KECFLO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@](O)(CO)CN=[N+]=[N-]	ZINC000028770208	561961078	/nfs/dbraw/zinc/96/10/78/561961078.db2.gz	LUPQNEFFSGNMEI-JGJURLCNSA-N	1	2	656.785	2.423	1	10		KECFLO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@](O)(CO)CN=[N+]=[N-]	ZINC000028770208	561961076	/nfs/dbraw/zinc/96/10/76/561961076.db2.gz	LUPQNEFFSGNMEI-JGJURLCNSA-N	1	2	656.785	2.423	1	10		KECFLO
COc1ccc(Cn2c(=O)cc(CC[NH+]3CCOCC3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl	ZINC000033974366	562037945	/nfs/dbraw/zinc/03/79/45/562037945.db2.gz	NGXQGGDGQZUDRM-FQEVSTJZSA-N	1	2	514.026	2.338	1	10		KECFLO
CC[C@@]1(C(=O)NCC[NH+]2CCOCC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)C1CC1	ZINC000049867717	562689644	/nfs/dbraw/zinc/68/96/44/562689644.db2.gz	YPRIAXICHABMMR-SSEXGKCCSA-N	1	2	542.592	2.242	1	10		KECFLO
CCc1c2c(nc3ccc(OC)cc31)-c1cc3c(c(=O)n1C2)C(=O)O[C@@]3(CC)C(=O)NCC[NH+]1CCOCC1	ZINC000049867744	562689611	/nfs/dbraw/zinc/68/96/11/562689611.db2.gz	IJTOIHCTNBNGDJ-GDLZYMKVSA-N	1	2	532.597	2.220	1	10		KECFLO
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)[NH3+])c3C=O)c(O)c1C2=O	ZINC000085593289	291734808	/nfs/dbraw/zinc/73/48/08/291734808.db2.gz	GZYYXXJURAPHAM-DVSVZXMBSA-N	1	2	738.746	2.281	1	10	biogenic,in-vitro	KECFLO
CCNC(=O)Nc1nc2cc(-c3ccn(CC[NH+]4CCOCC4)c(=O)c3)c(OC[C@@H]3CCOC3)nc2s1	ZINC000169340161	562860531	/nfs/dbraw/zinc/86/05/31/562860531.db2.gz	LZSAGZMEPYHKGP-QGZVFWFLSA-N	1	2	528.635	2.409	1	10		KECFLO
CCNC(=O)Nc1nc2cc(-c3ccn(CC[NH+]4CCOCC4)c(=O)c3)c(OC[C@H]3CCOC3)nc2s1	ZINC000169340163	562860553	/nfs/dbraw/zinc/86/05/53/562860553.db2.gz	LZSAGZMEPYHKGP-KRWDZBQOSA-N	1	2	528.635	2.409	1	10		KECFLO
COC(=O)COc1cc2c3c(n(CCC[NH+]4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000169346594	562861826	/nfs/dbraw/zinc/86/18/26/562861826.db2.gz	RMBFBCZVOZXENL-UHFFFAOYSA-N	1	2	536.537	2.224	1	10		KECFLO
COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000199193851	562872914	/nfs/dbraw/zinc/87/29/14/562872914.db2.gz	OBRZWGUUEBAZNK-FIBQZXEASA-N	1	2	563.559	2.127	1	10		KECFLO
CCN1CC[NH+](CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1	ZINC000299835560	562886905	/nfs/dbraw/zinc/88/69/05/562886905.db2.gz	XJEITSMTCAHSFW-UHFFFAOYSA-N	1	2	521.643	2.242	1	10		KECFLO
COc1c(=O)n(C)c(Cc2ccc(Cl)c(Cl)c2)nc1C(=O)N1CC[NH+](CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000299856601	562891988	/nfs/dbraw/zinc/89/19/88/562891988.db2.gz	KBXSRBNRRFSHPV-UHFFFAOYSA-N	1	2	620.490	2.381	1	10		KECFLO
CC1=NN(C(=O)CN2CC[NH+](CCO)CC2)[C@H](c2cc(Br)cc(Br)c2O)C1	ZINC000299862934	562893682	/nfs/dbraw/zinc/89/36/82/562893682.db2.gz	KILSSDCLVZLSLK-INIZCTEOSA-N	1	2	504.223	2.176	1	10		KECFLO
CC1=NN(C(=O)CN2CC[NH+](CCO)CC2)[C@@H](c2cc(Br)cc(Br)c2O)C1	ZINC000299862935	562893710	/nfs/dbraw/zinc/89/37/10/562893710.db2.gz	KILSSDCLVZLSLK-MRXNPFEDSA-N	1	2	504.223	2.176	1	10		KECFLO