smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32[C@@H](O)C[C@@H]1[C@@]4(CO)C(=O)OC	ZINC000004097926	560195063	/nfs/dbraw/zinc/19/50/63/560195063.db2.gz	AFJPGVUCVDCFPM-MLIPYVIESA-N	1	0	385.484	1.389	1	5	in-vitro	GDBFRO
COc1ccc2nc3cc(Cl)ccc3c(NCC[NH2+]C[C@H](O)CO)c2n1	ZINC000045324869	205095883	/nfs/dbraw/zinc/09/58/83/205095883.db2.gz	AOAIQIGKMPIJRP-LBPRGKRZSA-N	1	0	376.844	1.800	1	5		GDBFRO
C[N+]1(C)CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1	ZINC000013605991	204498702	/nfs/dbraw/zinc/49/87/02/204498702.db2.gz	VQGXUQIKYPAGKD-UHFFFAOYSA-N	1	0	385.465	1.596	1	5		GDBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+][C@H](CO)c1ccc(OC(F)(F)F)cc1)C2	ZINC000072180035	205317414	/nfs/dbraw/zinc/31/74/14/205317414.db2.gz	LJDDAMIHUNACNT-CMPLNLGQSA-N	1	0	388.302	1.774	1	5		GDBFRO
C/C=C1\C[N+]2(C)CC[C@]34c5ccccc5N[C@@]32[C@H](O)C[C@H]1[C@]4(CO)C(=O)OC	ZINC000238746277	717162344	/nfs/dbraw/zinc/16/23/44/717162344.db2.gz	AFJPGVUCVDCFPM-NHTUNCILSA-N	1	0	385.484	1.389	1	5		GDBFRO
COc1ccc2nc3cc(Cl)ccc3c(NCC[NH2+]C[C@@H](O)CO)c2n1	ZINC000045324872	205095621	/nfs/dbraw/zinc/09/56/21/205095621.db2.gz	AOAIQIGKMPIJRP-GFCCVEGCSA-N	1	0	376.844	1.800	1	5		GDBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)ccc12	ZINC000038576090	205036871	/nfs/dbraw/zinc/03/68/71/205036871.db2.gz	BPVBTSVRULALAY-KDXIVRHGSA-O	1	0	395.435	1.696	1	5		GDBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12	ZINC000048999301	205124375	/nfs/dbraw/zinc/12/43/75/205124375.db2.gz	PKNVFFTUOHPWON-BRKWEVRTSA-O	1	0	395.435	1.696	1	5		GDBFRO
C[N+]1(CC2CC2)CC[C@@]23c4c5c(C(N)=O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000040893685	205073766	/nfs/dbraw/zinc/07/37/66/205073766.db2.gz	HRLBITJBWAMBFC-XDKTWKSGSA-O	1	0	383.468	1.063	1	5		GDBFRO
C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32[C@H](O)C[C@@H]1[C@@]4(CO)C(=O)OC	ZINC000005389950	717099249	/nfs/dbraw/zinc/09/92/49/717099249.db2.gz	AFJPGVUCVDCFPM-HUOFZQLVSA-N	1	0	385.484	1.389	1	5		GDBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	ZINC000028757638	207348357	/nfs/dbraw/zinc/34/83/57/207348357.db2.gz	BPVBTSVRULALAY-HLRQEUIKSA-O	1	0	395.435	1.696	1	5		GDBFRO
C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32[C@H](O)C[C@@H]1[C@]4(CO)C(=O)OC	ZINC000238742294	717162275	/nfs/dbraw/zinc/16/22/75/717162275.db2.gz	AFJPGVUCVDCFPM-VJUSGHNVSA-N	1	0	385.484	1.389	1	5		GDBFRO
CCCn1c(=O)c2ccc(NCC[NH+](C)C)c3c(=O)c4ccccc4n(c1=O)c23	ZINC000100960277	208384849	/nfs/dbraw/zinc/38/48/49/208384849.db2.gz	NCPOKZLDLHZLFX-UHFFFAOYSA-N	1	0	392.459	1.949	1	5		GDBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)ccc12	ZINC000084732917	208097502	/nfs/dbraw/zinc/09/75/02/208097502.db2.gz	PKNVFFTUOHPWON-KDXIVRHGSA-O	1	0	395.435	1.696	1	5		GDBFRO
C[N@+]1(CC2CC2)CC[C@@]23c4c5c(C(N)=O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000253804920	717168842	/nfs/dbraw/zinc/16/88/42/717168842.db2.gz	HRLBITJBWAMBFC-ZLMYMKHBSA-O	1	0	383.468	1.063	1	5		GDBFRO
COc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1	ZINC000005423187	209230475	/nfs/dbraw/zinc/23/04/75/209230475.db2.gz	WUIJEMRFIZSWPL-ZDUSSCGKSA-N	1	0	378.429	1.559	1	5	in-man	GDBFRO
N=C1NC(=[NH2+])NC2(CCCCC2)N1OCCCOc1ccc([N+](=O)[O-])cc1	ZINC000072106628	222205729	/nfs/dbraw/zinc/20/57/29/222205729.db2.gz	UEKBEHCEGATEOU-UHFFFAOYSA-N	1	0	376.417	1.901	1	5		GDBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)ccc12	ZINC000038576088	210755742	/nfs/dbraw/zinc/75/57/42/210755742.db2.gz	BPVBTSVRULALAY-MNAPGUCWSA-O	1	0	395.435	1.696	1	5		GDBFRO
C[N+]12CC[C@]34c5cccc(O)c5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@]32O)[C@@H]6[C@@H]54	ZINC000238736480	717162151	/nfs/dbraw/zinc/16/21/51/717162151.db2.gz	CESGFBWXYTWRRG-JEGGKJFFSA-O	1	0	381.452	1.263	1	5		GDBFRO
COc1ccc([N+](=O)[O-])cc1-n1c(CN2CC[NH2+]CC2)nc2ccccc2c1=O	ZINC000072122909	211072674	/nfs/dbraw/zinc/07/26/74/211072674.db2.gz	BDDCLDRLILJZPQ-UHFFFAOYSA-N	1	0	395.419	1.708	1	5		GDBFRO
Cc1c2[nH]c3ccccc3c2c(C)c2c[n+]([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)ccc12	ZINC000048999449	210858164	/nfs/dbraw/zinc/85/81/64/210858164.db2.gz	KVCRXNIYXVJJIN-AGOPTVSRSA-O	1	0	379.436	1.990	1	5		GDBFRO
O=[N+]([O-])c1ccc(CN2C[C@@H](N3CC[NH+](CC4CC4)CC3)CS2(=O)=O)cc1	ZINC000061923707	222064708	/nfs/dbraw/zinc/06/47/08/222064708.db2.gz	YLXAPELKCDMJPJ-GOSISDBHSA-N	1	0	394.497	1.136	3	5		GDBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)ccc12	ZINC000048998107	221992658	/nfs/dbraw/zinc/99/26/58/221992658.db2.gz	PKNVFFTUOHPWON-MVWVFHAYSA-O	1	0	395.435	1.696	1	5		GDBFRO
C/C=C1\C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32[C@@H](O)C[C@@H]1[C@]4(CO)C(=O)OC	ZINC000038321710	291103913	/nfs/dbraw/zinc/10/39/13/291103913.db2.gz	AFJPGVUCVDCFPM-GBQJRYSRSA-N	1	0	385.484	1.389	1	5	biogenic,in-vitro	GDBFRO
C/C=C1/C[N+]2(C)CC[C@]34c5ccccc5N[C@@]32[C@H](O)C[C@H]1[C@]4(CO)C(=O)OC	ZINC000169645495	717156795	/nfs/dbraw/zinc/15/67/95/717156795.db2.gz	AFJPGVUCVDCFPM-VTAFQGNGSA-N	1	0	385.484	1.389	1	5		GDBFRO
C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13	ZINC000040895442	717127817	/nfs/dbraw/zinc/12/78/17/717127817.db2.gz	ATCVVCBJNHXIEX-UNTQOGJHSA-O	1	0	385.484	1.398	1	5	in-man	GDBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+][C@@H](CO)c1ccc(OC(F)(F)F)cc1)C2	ZINC000072180036	222216982	/nfs/dbraw/zinc/21/69/82/222216982.db2.gz	LJDDAMIHUNACNT-JQWIXIFHSA-N	1	0	388.302	1.774	1	5		GDBFRO
C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32[C@@H](O)C[C@@H]1[C@]4(CO)C(=O)OC	ZINC000004097927	560195065	/nfs/dbraw/zinc/19/50/65/560195065.db2.gz	AFJPGVUCVDCFPM-GWOIXLOFSA-N	1	0	385.484	1.389	1	5	in-vitro	GDBFRO
C[N@@+]1(CC2CC2)CC[C@@]23c4c5c(C(N)=O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000253804914	717168677	/nfs/dbraw/zinc/16/86/77/717168677.db2.gz	HRLBITJBWAMBFC-DCMAONCTSA-O	1	0	383.468	1.063	1	5		GDBFRO