smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1[NH+]=C(SCC(N)=O)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408989162	528617598	/nfs/dbraw/zinc/61/75/98/528617598.db2.gz	KGWDOTYXMRUSGL-INIZCTEOSA-N	1	0	376.482	1.809	40	10		GDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3C[C@@H]4CCCN4C[C@@H]3CCO)CC2)cc1	ZINC000585284756	570253678	/nfs/dbraw/zinc/25/36/78/570253678.db2.gz	VQIXHIDIOMWXQW-PMACEKPBSA-N	1	0	389.540	1.558	40	10		GDCBRO
COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@@H]3Cn3cccn3)CC2)cc1	ZINC000019658023	571024316	/nfs/dbraw/zinc/02/43/16/571024316.db2.gz	PUXLEVJQIRAKCX-LJQANCHMSA-N	1	0	383.496	1.705	40	10		GDCBRO
C=C1[NH+]=C(SCC(N)=O)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408989168	528617202	/nfs/dbraw/zinc/61/72/02/528617202.db2.gz	KGWDOTYXMRUSGL-MRXNPFEDSA-N	1	0	376.482	1.809	40	10		GDCBRO
C[Si]1(C)C[C@H]([N+](=O)[O-])[C@H](N(O)[N+](=O)[C@@H]2C[Si](C)(C)C[C@H]2[N+](=O)[O-])C1	ZINC000225754556	531031623	/nfs/dbraw/zinc/03/16/23/531031623.db2.gz	AYBPLNMNAVVSJR-BRQHNHSWSA-N	1	0	376.518	1.931	40	10		GDCBRO
COc1ccccc1/C=C1\SC(=S)N(CC(=O)NCCC[NH+](C)C)C1=O	ZINC000054360880	206210970	/nfs/dbraw/zinc/21/09/70/206210970.db2.gz	FMLDOHRBLCCTCV-PTNGSMBKSA-N	1	0	393.534	1.964	40	10		GDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3C[C@H]4CCCN4C[C@H]3CCO)CC2)cc1	ZINC000585284761	570253734	/nfs/dbraw/zinc/25/37/34/570253734.db2.gz	VQIXHIDIOMWXQW-WOJBJXKFSA-N	1	0	389.540	1.558	40	10		GDCBRO
COc1ccc(N2CCC(O)(C[N@H+](C)[C@]3(C)CCS(=O)(=O)C3)CC2)cc1	ZINC000585282837	570250950	/nfs/dbraw/zinc/25/09/50/570250950.db2.gz	IKVXJOHGTMLWDK-GOSISDBHSA-N	1	0	382.526	1.536	40	10		GDCBRO
CC(=O)NCCn1nc([C@@H]2CC[N@H+](Cc3cc(C)ccc3O)C2)c2nccnc21	ZINC000019133259	570958632	/nfs/dbraw/zinc/95/86/32/570958632.db2.gz	ZZWOYSHEMXYXCX-MRXNPFEDSA-N	1	0	394.479	1.966	40	10		GDCBRO
Oc1ccccc1C[NH+]1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1	ZINC000225465225	206050115	/nfs/dbraw/zinc/05/01/15/206050115.db2.gz	VZOWCDICFPCQFI-MRXNPFEDSA-N	1	0	389.521	1.899	40	10	biogenic,in-vitro	GDCBRO
NC(=O)C1(N2CCOCC2)CC[NH+](Cc2ccc(N3CCCC3)c(F)c2)CC1	ZINC000019659164	571025045	/nfs/dbraw/zinc/02/50/45/571025045.db2.gz	BHVJBJXLUMVKTH-UHFFFAOYSA-N	1	0	390.503	1.578	40	10		GDCBRO
CN(CCO)c1ccc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cc1	ZINC000019586130	571015833	/nfs/dbraw/zinc/01/58/33/571015833.db2.gz	HZFUABFENQPKHJ-UHFFFAOYSA-N	1	0	391.475	1.819	40	10		GDCBRO
COc1ccc(N2CCC(O)(C[N@H+](C)[C@@]3(C)CCS(=O)(=O)C3)CC2)cc1	ZINC000585282839	570250959	/nfs/dbraw/zinc/25/09/59/570250959.db2.gz	IKVXJOHGTMLWDK-SFHVURJKSA-N	1	0	382.526	1.536	40	10		GDCBRO
C[Si]1(C)C[C@H](N(O)[N+](=O)[C@@H]2C[Si](C)(C)C[C@@H]2[N+](=O)[O-])[C@H]([N+](=O)[O-])C1	ZINC000225754537	531031773	/nfs/dbraw/zinc/03/17/73/531031773.db2.gz	AYBPLNMNAVVSJR-MGPMSFKISA-N	1	0	376.518	1.931	40	10		GDCBRO
C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000049740719	570665064	/nfs/dbraw/zinc/66/50/64/570665064.db2.gz	RZNCXZSRXPKEMM-UHFFFAOYSA-N	1	0	390.465	1.825	40	10		GDCBRO
Cc1cc(C[NH+]2CCC(C(N)=O)(N3CCOCC3)CC2)ccc1N1CCCC1	ZINC000019658642	207145097	/nfs/dbraw/zinc/14/50/97/207145097.db2.gz	CXJJLTZYVSDWFM-UHFFFAOYSA-N	1	0	386.540	1.747	40	10		GDCBRO
Nc1ccc(C[NH2+]CCN(Cc2ccc(N)cc2)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000575421510	570308110	/nfs/dbraw/zinc/30/81/10/570308110.db2.gz	QURDGYMQPFIEGE-FQEVSTJZSA-N	1	0	388.537	1.630	40	10		GDCBRO
Oc1ccccc1CN1CC2(C1)C[N@@H+](CCc1ccccc1)C[C@H]1C[C@@H](O)CN12	ZINC000514289531	560032479	/nfs/dbraw/zinc/03/24/79/560032479.db2.gz	NHXIZUWWJFKNTE-FGZHOGPDSA-N	1	0	393.531	1.940	40	10	biogenic,in-vitro	GDCBRO
COc1ccc(N(C)CCC(=O)N2CCC[C@H]2c2nnc3n2CC[N@@H+](C)C3)cc1	ZINC000072373922	208008360	/nfs/dbraw/zinc/00/83/60/208008360.db2.gz	BECYQHNSVQTVIC-SFHVURJKSA-N	1	0	398.511	1.922	40	10		GDCBRO
Oc1ccccc1C[NH+]1CC2(C1)CN(Cc1cccnc1)C[C@@H]1C[C@@H](O)CN12	ZINC000514290016	560030707	/nfs/dbraw/zinc/03/07/07/560030707.db2.gz	RFAPLAXLHUJRSU-VQTJNVASSA-N	1	0	380.492	1.293	40	10	biogenic,in-vitro	GDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3C[C@@H]4CCCN4C[C@H]3CCO)CC2)cc1	ZINC000585284759	570253846	/nfs/dbraw/zinc/25/38/46/570253846.db2.gz	VQIXHIDIOMWXQW-VQTJNVASSA-N	1	0	389.540	1.558	40	10		GDCBRO
Oc1ccccc1CN1CC2(C1)C[N@@H+](Cc1ccccc1)C[C@H]1C[C@@H](O)CN12	ZINC000514289130	560033205	/nfs/dbraw/zinc/03/32/05/560033205.db2.gz	IDROKAOPXZACHA-NHCUHLMSSA-N	1	0	379.504	1.898	40	10	biogenic,in-vitro	GDCBRO
CC(NCCN1CC[NH2+]CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C	ZINC000022862432	210424097	/nfs/dbraw/zinc/42/40/97/210424097.db2.gz	JTHUPDVXIUTVOG-GHRIWEEISA-N	1	0	384.509	1.788	40	10		GDCBRO
Cc1cc(N2CCOCC2)ccc1C[N@@H+]1CCC[C@H](c2nnc3n2CCNC3)C1	ZINC000019711049	210285087	/nfs/dbraw/zinc/28/50/87/210285087.db2.gz	ABWSBKABXJQJBR-IBGZPJMESA-N	1	0	396.539	1.906	40	10		GDCBRO
COc1ccc(N(C)CCC(=O)N2CCC[C@@H]2c2nnc3n2CC[N@@H+](C)C3)cc1	ZINC000072373923	211102070	/nfs/dbraw/zinc/10/20/70/211102070.db2.gz	BECYQHNSVQTVIC-GOSISDBHSA-N	1	0	398.511	1.922	40	10		GDCBRO
CC[NH+](CC)CCNC(=O)Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000005664890	570450445	/nfs/dbraw/zinc/45/04/45/570450445.db2.gz	GNVHVGBRMUYMFB-UHFFFAOYSA-N	1	0	396.443	1.874	40	10		GDCBRO
C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1	ZINC000216941378	536421183	/nfs/dbraw/zinc/42/11/83/536421183.db2.gz	NCFOWMOGWLNJFK-UHFFFAOYSA-N	1	0	390.465	1.825	40	10		GDCBRO
CNC(=O)[C@@]1(C)CCC[N@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C1	ZINC000585282317	570250144	/nfs/dbraw/zinc/25/01/44/570250144.db2.gz	DMGFQLQKDGKZCA-FQEVSTJZSA-N	1	0	375.513	1.875	40	10		GDCBRO
C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1	ZINC000216942060	536421171	/nfs/dbraw/zinc/42/11/71/536421171.db2.gz	FQVJHJVPWPNTSS-UHFFFAOYSA-N	1	0	390.465	1.825	40	10		GDCBRO
COc1cccc(/C=C2\SC(=S)N(CC(=O)NCC[NH+](C)C)C2=O)c1	ZINC000054361044	212059223	/nfs/dbraw/zinc/05/92/23/212059223.db2.gz	GACCVAIDLYTLMU-UVTDQMKNSA-N	1	0	379.507	1.574	40	10		GDCBRO
Oc1ccccc1CN1CC2(C1)C[N@@H+](Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12	ZINC000514289128	560033202	/nfs/dbraw/zinc/03/32/02/560033202.db2.gz	IDROKAOPXZACHA-LEWJYISDSA-N	1	0	379.504	1.898	40	10	biogenic,in-vitro	GDCBRO
C[Si]1(C)C[C@H](N(O)[N+](=O)[C@@H]2C[Si](C)(C)C[C@@H]2[N+](=O)[O-])[C@@H]([N+](=O)[O-])C1	ZINC000225754583	531031531	/nfs/dbraw/zinc/03/15/31/531031531.db2.gz	AYBPLNMNAVVSJR-TUHCZFAHSA-N	1	0	376.518	1.931	40	10		GDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3C[C@H]4CCCN4C[C@@H]3CCO)CC2)cc1	ZINC000585284758	570253876	/nfs/dbraw/zinc/25/38/76/570253876.db2.gz	VQIXHIDIOMWXQW-UXHICEINSA-N	1	0	389.540	1.558	40	10		GDCBRO
Oc1ccc(CN2CC3(C2)C[N@H+](Cc2ccccc2)C[C@@H]2COCCN23)cc1O	ZINC000604382029	570353040	/nfs/dbraw/zinc/35/30/40/570353040.db2.gz	ZRTMYJQXCLLCAL-HXUWFJFHSA-N	1	0	395.503	1.869	40	10	biogenic,in-vitro	GDCBRO
COc1ccc(N2CCC(O)(CN3C[C@H]4C[C@@H](O)C[N@@H+]4C[C@@H]3C)CC2)cc1	ZINC000585282299	570250044	/nfs/dbraw/zinc/25/00/44/570250044.db2.gz	DCBDCMLBJONYJY-QXAKKESOSA-N	1	0	375.513	1.166	40	10		GDCBRO
C[Si]1(C)C[C@H]([N+](=O)[O-])[C@H](N(O)[N+](=O)[C@@H]2C[Si](C)(C)C[C@@H]2[N+](=O)[O-])C1	ZINC000225754607	531031948	/nfs/dbraw/zinc/03/19/48/531031948.db2.gz	AYBPLNMNAVVSJR-VPXYTZIXSA-N	1	0	376.518	1.931	40	10		GDCBRO
CN(C)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]Cc3ccccc3O)O2)no1	ZINC000085435912	222323730	/nfs/dbraw/zinc/32/37/30/222323730.db2.gz	KIKOXUCWHLCMOJ-FFZOFVMBSA-N	1	0	375.469	1.683	40	10	biogenic,in-vitro	GDCBRO
Cc1cc(N2CCOCC2)ccc1C[N@@H+]1CCC[C@@H](c2nnc3n2CCNC3)C1	ZINC000019711048	571035255	/nfs/dbraw/zinc/03/52/55/571035255.db2.gz	ABWSBKABXJQJBR-LJQANCHMSA-N	1	0	396.539	1.906	40	10		GDCBRO
C[NH+](C)CCNC(=O)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S	ZINC000054361038	222013168	/nfs/dbraw/zinc/01/31/68/222013168.db2.gz	IQOKJEMUNPUZOM-ZSOIEALJSA-N	1	0	393.490	1.294	40	10		GDCBRO
CNC(=O)[C@]1(C)CCC[N@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C1	ZINC000585282318	570250125	/nfs/dbraw/zinc/25/01/25/570250125.db2.gz	DMGFQLQKDGKZCA-HXUWFJFHSA-N	1	0	375.513	1.875	40	10		GDCBRO
Oc1ccccc1C[NH+]1CC2(C1)CN(Cc1cccnc1)C[C@H]1C[C@@H](O)CN12	ZINC000514290018	560030617	/nfs/dbraw/zinc/03/06/17/560030617.db2.gz	RFAPLAXLHUJRSU-WOJBJXKFSA-N	1	0	380.492	1.293	40	10	biogenic,in-vitro	GDCBRO
COc1ccc(N2CCC(O)(CN3C[C@@H]4C[C@@H](O)C[N@@H+]4C[C@@H]3C)CC2)cc1	ZINC000585282302	570250132	/nfs/dbraw/zinc/25/01/32/570250132.db2.gz	DCBDCMLBJONYJY-YTQUADARSA-N	1	0	375.513	1.166	40	10		GDCBRO
Nc1ccc(C[NH2+]CCN(Cc2ccc(N)cc2)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000575421512	570306909	/nfs/dbraw/zinc/30/69/09/570306909.db2.gz	QURDGYMQPFIEGE-HXUWFJFHSA-N	1	0	388.537	1.630	40	10		GDCBRO
COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@H]3Cn3cccn3)CC2)cc1	ZINC000019658025	571024395	/nfs/dbraw/zinc/02/43/95/571024395.db2.gz	PUXLEVJQIRAKCX-IBGZPJMESA-N	1	0	383.496	1.705	40	10		GDCBRO
Oc1ccccc1CN1CC2(C1)C[N@@H+](CCc1ccccc1)C[C@@H]1C[C@@H](O)CN12	ZINC000514289530	560032366	/nfs/dbraw/zinc/03/23/66/560032366.db2.gz	NHXIZUWWJFKNTE-FCHUYYIVSA-N	1	0	393.531	1.940	40	10	biogenic,in-vitro	GDCBRO
CC(=O)NCCn1nc([C@H]2CC[N@H+](Cc3cc(C)ccc3O)C2)c2nccnc21	ZINC000019133264	221398753	/nfs/dbraw/zinc/39/87/53/221398753.db2.gz	ZZWOYSHEMXYXCX-INIZCTEOSA-N	1	0	394.479	1.966	40	10		GDCBRO
CCNc1ccc(NCC[NH2+]CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000220995366	570330545	/nfs/dbraw/zinc/33/05/45/570330545.db2.gz	RERCDCXLQKXTFM-UHFFFAOYSA-N	1	0	385.420	1.299	40	10		GDCBRO
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C[N+]#N	ZINC000004899534	570416417	/nfs/dbraw/zinc/41/64/17/570416417.db2.gz	QMPATRQNERZOMF-YJBOKZPZSA-N	1	0	394.431	1.899	40	10		GDCBRO