smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1cc(N2CCn3nc([C@H](O)c4nccn4C)cc3C2)nc(N(C)C)[nH+]1	ZINC000218528089	136203742	/nfs/dbraw/zinc/20/37/42/136203742.db2.gz	POJXZQCCFAIQLF-KRWDZBQOSA-N	1	0	382.472	1.137	50	70		GDIARO
CC(=O)N[C@@H]1CCC[N@H+](Cc2ccccc2OCCCN2CCOCC2)C1	ZINC000217489592	570316911	/nfs/dbraw/zinc/31/69/11/570316911.db2.gz	QNAHKJKSBDLXFZ-HXUWFJFHSA-N	1	0	375.513	1.888	50	70		GDIARO
Cc1ncsc1CCC(=O)N1CCCn2nc([C@@H](O)C[NH+](C)C)cc2C1	ZINC000218423830	570334212	/nfs/dbraw/zinc/33/42/12/570334212.db2.gz	DQCCOOIBVAJSDZ-INIZCTEOSA-N	1	0	377.514	1.608	50	70		GDIARO
CS(=O)(=O)c1cc(Br)cc(C(=O)N2CCC[C@H]2C[NH3+])c1F	ZINC000160290880	530550259	/nfs/dbraw/zinc/55/02/59/530550259.db2.gz	ODVHJPPHZAMNPO-VIFPVBQESA-N	1	0	379.251	1.555	50	70		GDIARO
OC[C@@H](O)c1cc2n(n1)CCCN(Cc1cc(C[NH+]3CCCC3)cs1)C2	ZINC000217008299	570310965	/nfs/dbraw/zinc/31/09/65/570310965.db2.gz	CWRRKKTWKXWWNT-LJQANCHMSA-N	1	0	376.526	1.972	50	70		GDIARO
O=C(c1cc(-n2cnnn2)ccc1O)N1CCCN(Cc2cccnc2)CC1	ZINC000217395080	570315344	/nfs/dbraw/zinc/31/53/44/570315344.db2.gz	UHZMVHGCBBGZSW-UHFFFAOYSA-N	1	0	379.424	1.111	50	70		GDIARO
COc1ccc(CN2CCn3nc([C@@H](O)CO)cc3C2)cc1C[NH+]1CCCC1	ZINC000218205393	570327638	/nfs/dbraw/zinc/32/76/38/570327638.db2.gz	ORLLSTFEOLMEFG-FQEVSTJZSA-N	1	0	386.496	1.529	50	70		GDIARO
CN1C(=O)N(C)C2(CCN(C(=O)C[N@@H+]3CC[C@@H](c4ccccc4)C3)CC2)C1=O	ZINC000217940896	570322696	/nfs/dbraw/zinc/32/26/96/570322696.db2.gz	KCFDPVYHGUCKIS-QGZVFWFLSA-N	1	0	384.480	1.361	50	70		GDIARO
O=C(N[C@@H]1CCOC[C@H]1OCCO)c1ccc(C[NH+]2CCCCCC2)cc1	ZINC000218743546	570340255	/nfs/dbraw/zinc/34/02/55/570340255.db2.gz	BYYLGBBTXGOSLA-WOJBJXKFSA-N	1	0	376.497	1.959	50	70		GDIARO
C[NH+](C)CCCNC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O	ZINC000217734009	208830038	/nfs/dbraw/zinc/83/00/38/208830038.db2.gz	QUKAJIWUXQFWFC-KRWDZBQOSA-N	1	0	385.468	1.089	50	70	biogenic	GDIARO
CCc1cc(N2CCn3nc([C@@H](O)c4nccn4C)cc3C2)nc(N(C)C)[nH+]1	ZINC000218528005	136203709	/nfs/dbraw/zinc/20/37/09/136203709.db2.gz	POJXZQCCFAIQLF-QGZVFWFLSA-N	1	0	382.472	1.137	50	70		GDIARO
OC[C@H](O)c1cc2n(n1)CCCN(Cc1cc(C[NH+]3CCCC3)cs1)C2	ZINC000217008312	570311087	/nfs/dbraw/zinc/31/10/87/570311087.db2.gz	CWRRKKTWKXWWNT-IBGZPJMESA-N	1	0	376.526	1.972	50	70		GDIARO
C[NH+](C)C[C@H](O)c1cc2n(n1)CCCN(C(=O)COc1ccc(F)cc1)C2	ZINC000218616597	570338356	/nfs/dbraw/zinc/33/83/56/570338356.db2.gz	GUWZYSYHQXNGFP-SFHVURJKSA-N	1	0	376.432	1.429	50	70		GDIARO
C[NH+](C)CCO[C@H]1CCOC[C@H]1NS(=O)(=O)Cc1cccc(Cl)c1	ZINC000218022648	531027560	/nfs/dbraw/zinc/02/75/60/531027560.db2.gz	DRCNSKMTYALVSN-CVEARBPZSA-N	1	0	376.906	1.495	50	70		GDIARO
Cc1cc2c(ncnc2SCC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)s1	ZINC000218667631	570338526	/nfs/dbraw/zinc/33/85/26/570338526.db2.gz	WKFNJKWXNCMARU-AQNFWKISSA-N	1	0	378.523	1.926	50	70		GDIARO
C[NH+](C)CCCNc1c(=O)c(=O)c1N1CCN(Cc2ccccc2Cl)CC1	ZINC000218225151	570328251	/nfs/dbraw/zinc/32/82/51/570328251.db2.gz	FQGDUDHLJAGQDG-UHFFFAOYSA-N	1	0	390.915	1.622	50	70		GDIARO
CN1C(=O)N(C)C2(CCN(C(=O)C[N@@H+]3CC[C@H](c4ccccc4)C3)CC2)C1=O	ZINC000217940983	570322668	/nfs/dbraw/zinc/32/26/68/570322668.db2.gz	KCFDPVYHGUCKIS-KRWDZBQOSA-N	1	0	384.480	1.361	50	70		GDIARO
Cc1ccc2c(c1)c(=O)c(C(=O)N[C@H]1[C@H]3CCO[C@H]3[C@@H]1[NH+]1CCCC1)cn2C	ZINC000218513234	570335977	/nfs/dbraw/zinc/33/59/77/570335977.db2.gz	GZNZXFVBDROGJL-HCKZWYBISA-N	1	0	381.476	1.828	50	70		GDIARO
COCc1nc(C2CC([NH3+])C2)cc(N2CCN(C(=O)c3ccccc3)CC2)n1	ZINC000218691227	136203832	/nfs/dbraw/zinc/20/38/32/136203832.db2.gz	AMRNHVLMDJNPTM-UHFFFAOYSA-N	1	0	381.480	1.790	50	70		GDIARO
Cc1ncsc1CCC(=O)N1CCCn2nc([C@H](O)C[NH+](C)C)cc2C1	ZINC000218423907	570334251	/nfs/dbraw/zinc/33/42/51/570334251.db2.gz	DQCCOOIBVAJSDZ-MRXNPFEDSA-N	1	0	377.514	1.608	50	70		GDIARO
C[C@@H](CCC(=O)N1CCN(CCOc2ccccc2)CC1)[NH+]1CCOCC1	ZINC000218344271	570332133	/nfs/dbraw/zinc/33/21/33/570332133.db2.gz	XTRSBXYSKFPXDV-IBGZPJMESA-N	1	0	375.513	1.711	50	70		GDIARO
COCCn1c(COc2ccc(S(C)(=O)=O)cc2)nnc1[C@H]1C[C@H]([NH3+])C1	ZINC000218634130	570338288	/nfs/dbraw/zinc/33/82/88/570338288.db2.gz	LBXYTVJJMDDXNM-BETUJISGSA-N	1	0	380.470	1.112	50	70		GDIARO
C[NH+](C)C[C@@H](O)c1cc2n(n1)CCCN(C(=O)COc1ccc(F)cc1)C2	ZINC000218616520	570338066	/nfs/dbraw/zinc/33/80/66/570338066.db2.gz	GUWZYSYHQXNGFP-GOSISDBHSA-N	1	0	376.432	1.429	50	70		GDIARO
CC(=O)N[C@H]1CCC[N@H+](Cc2ccccc2OCCCN2CCOCC2)C1	ZINC000217489681	570317091	/nfs/dbraw/zinc/31/70/91/570317091.db2.gz	QNAHKJKSBDLXFZ-FQEVSTJZSA-N	1	0	375.513	1.888	50	70		GDIARO
CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1ccc2c1cccc2NS(C)(=O)=O	ZINC000218349183	570332156	/nfs/dbraw/zinc/33/21/56/570332156.db2.gz	WJXJFZOAKWUNDO-AWEZNQCLSA-N	1	0	378.498	1.613	50	70		GDIARO
CC1(C)CC(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccco3)C2=O)CC(C)(C)[NH2+]1	ZINC000218350540	211760025	/nfs/dbraw/zinc/76/00/25/211760025.db2.gz	JEYQVWRYTDHKQF-HNNXBMFYSA-N	1	0	390.484	1.906	50	70		GDIARO
C[C@H](CCC(=O)N1CCN(CCOc2ccccc2)CC1)[NH+]1CCOCC1	ZINC000218344349	570331894	/nfs/dbraw/zinc/33/18/94/570331894.db2.gz	XTRSBXYSKFPXDV-LJQANCHMSA-N	1	0	375.513	1.711	50	70		GDIARO
CO[C@@H]1CCOC[C@H]1NC(=O)c1cc(C[NH3+])cc(NC(=O)c2ccccn2)c1	ZINC000218174371	570327218	/nfs/dbraw/zinc/32/72/18/570327218.db2.gz	RCIRFCKHHKUHCZ-QZTJIDSGSA-N	1	0	384.436	1.326	50	70		GDIARO
COc1ccc(CN2CCn3nc([C@H](O)CO)cc3C2)cc1C[NH+]1CCCC1	ZINC000218205474	570327992	/nfs/dbraw/zinc/32/79/92/570327992.db2.gz	ORLLSTFEOLMEFG-HXUWFJFHSA-N	1	0	386.496	1.529	50	70		GDIARO
CS(=O)(=O)c1cc(Br)cc(C(=O)N2CCC[C@@H]2C[NH3+])c1F	ZINC000160290761	530550122	/nfs/dbraw/zinc/55/01/22/530550122.db2.gz	ODVHJPPHZAMNPO-SECBINFHSA-N	1	0	379.251	1.555	50	70		GDIARO
[NH3+][C@@H]1CCN(C(=O)CCCS(=O)(=O)c2ccc(Br)cc2)C1	ZINC000160274657	530550084	/nfs/dbraw/zinc/55/00/84/530550084.db2.gz	RSWSUMTWGYTAHL-GFCCVEGCSA-N	1	0	375.288	1.563	50	70		GDIARO
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)n2)n1	ZINC000217777710	212112365	/nfs/dbraw/zinc/11/23/65/212112365.db2.gz	GOISJCOEMNUZKO-ZWKOTPCHSA-N	1	0	398.511	1.427	50	70	biogenic	GDIARO
Cc1cc(N2CCN(C(=O)Cn3nnc(-c4ccccc4)n3)CC2)cc(C)[nH+]1	ZINC000218157722	136203760	/nfs/dbraw/zinc/20/37/60/136203760.db2.gz	XYTBOZAEKATYDF-UHFFFAOYSA-N	1	0	377.452	1.701	50	70		GDIARO
O=S(=O)(CCOc1ccccc1)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCCC1	ZINC000218717490	570339723	/nfs/dbraw/zinc/33/97/23/570339723.db2.gz	GDJPCFXWJBJQPM-FCGDIQPGSA-N	1	0	380.510	1.627	50	70		GDIARO
COc1cc(OC)c(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+]2CCCC2)cc1OC	ZINC000218280528	570329477	/nfs/dbraw/zinc/32/94/77/570329477.db2.gz	MQBSJHITFSEGMB-YJQAKTFBSA-N	1	0	376.453	1.694	50	70		GDIARO
CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1ccc2c1cccc2NS(C)(=O)=O	ZINC000218349103	570332067	/nfs/dbraw/zinc/33/20/67/570332067.db2.gz	WJXJFZOAKWUNDO-CQSZACIVSA-N	1	0	378.498	1.613	50	70		GDIARO