smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1CCN(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1	ZINC000004590858	204055440	/nfs/dbraw/zinc/05/54/40/204055440.db2.gz	GNXBMRFPDDEPJY-UHFFFAOYSA-N	0	3	379.413	2.207	50	5		GEBAHN
O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N1CCCN(Cc2ccccc2)CC1	ZINC000022611057	204784663	/nfs/dbraw/zinc/78/46/63/204784663.db2.gz	ZSDDEBYWGHUJCI-UHFFFAOYSA-N	0	3	396.447	2.059	50	5		GEBAHN
CN(C)[C@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1	ZINC000014887635	570249945	/nfs/dbraw/zinc/24/99/45/570249945.db2.gz	JXFGIJHHQYBCQN-HXUWFJFHSA-N	0	3	398.463	2.464	50	5		GEBAHN
COc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])c(Br)c(OC)c1OC	ZINC000000718787	531501227	/nfs/dbraw/zinc/50/12/27/531501227.db2.gz	XUYCOOVBDZXMHA-QPUJVOFHSA-N	0	3	389.202	2.071	50	5	biogenic,in-vitro	GEBAHN
COc1cc(C(=O)NC[C@@H](C)N2CCC[C@H](C)C2)c([N+](=O)[O-])c(OC)c1OC	ZINC000060555671	222060230	/nfs/dbraw/zinc/06/02/30/222060230.db2.gz	LQHHIJNJYFFVFP-QWHCGFSZSA-N	0	3	395.456	2.471	50	5		GEBAHN
CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1	ZINC000004551226	570863865	/nfs/dbraw/zinc/86/38/65/570863865.db2.gz	ZDGANMBRLDZAKY-ZDUSSCGKSA-N	0	3	379.413	2.207	50	5		GEBAHN
O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCN(Cc2ccccc2)CC1	ZINC000004144116	204028827	/nfs/dbraw/zinc/02/88/27/204028827.db2.gz	OENGFIWDYGDZHV-UHFFFAOYSA-N	0	3	381.480	2.327	50	5		GEBAHN
O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1NC1CCN(Cc2ccccc2)CC1	ZINC000004828382	204078883	/nfs/dbraw/zinc/07/88/83/204078883.db2.gz	KGWDIYMLQDNMQP-UHFFFAOYSA-N	0	3	394.435	2.490	50	5		GEBAHN
CC(C)NS(=O)(=O)c1ccc(NCCN2CCC[C@H](C)C2)c([N+](=O)[O-])c1	ZINC000036391341	204321006	/nfs/dbraw/zinc/32/10/06/204321006.db2.gz	DGPWUVRHBZKPGX-AWEZNQCLSA-N	0	3	384.502	2.425	50	5		GEBAHN
Nc1c(C(=O)N2CC[C@@H](OCCN3CCCCC3)C2)cc(F)cc1[N+](=O)[O-]	ZINC000084335043	571012854	/nfs/dbraw/zinc/01/28/54/571012854.db2.gz	WUQSZQYVEQOGGT-CQSZACIVSA-N	0	3	380.420	2.033	50	5		GEBAHN
COc1cc(C(=O)NC[C@H](C)N2CCC[C@@H](C)C2)c([N+](=O)[O-])c(OC)c1OC	ZINC000032931214	570944984	/nfs/dbraw/zinc/94/49/84/570944984.db2.gz	LQHHIJNJYFFVFP-OLZOCXBDSA-N	0	3	395.456	2.471	50	5		GEBAHN
COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000032935741	206095457	/nfs/dbraw/zinc/09/54/57/206095457.db2.gz	PQINLYYPOLGSJK-KBPBESRZSA-N	0	3	385.486	2.250	50	5		GEBAHN
O=[N+]([O-])c1cccc(-c2noc(CN3CCCN(C[C@H]4CCCO4)CC3)n2)c1	ZINC000247303018	570996359	/nfs/dbraw/zinc/99/63/59/570996359.db2.gz	FPKXBRAGAPIVAB-QGZVFWFLSA-N	0	3	387.440	2.332	50	5		GEBAHN
Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	ZINC000015838312	570274814	/nfs/dbraw/zinc/27/48/14/570274814.db2.gz	DMKBCKAAUXPEKX-UHFFFAOYSA-N	0	3	396.451	2.256	50	5		GEBAHN
COc1cc(C(=O)NC[C@H](C)N2CCC[C@H](C)C2)c([N+](=O)[O-])c(OC)c1OC	ZINC000036390441	205016187	/nfs/dbraw/zinc/01/61/87/205016187.db2.gz	LQHHIJNJYFFVFP-STQMWFEESA-N	0	3	395.456	2.471	50	5		GEBAHN
CN1CCC2(CCCN2C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1	ZINC000095454235	536348402	/nfs/dbraw/zinc/34/84/02/536348402.db2.gz	RHRYDWIJNYQSKF-UHFFFAOYSA-N	0	3	388.468	2.132	50	5		GEBAHN
C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CCOc1ccc(S(N)(=O)=O)cc1	ZINC000024863997	570320307	/nfs/dbraw/zinc/32/03/07/570320307.db2.gz	ZZKUIRWZWLHXHY-CYBMUJFWSA-N	0	3	379.438	2.314	50	5		GEBAHN
CN(C)[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1	ZINC000014887633	207031665	/nfs/dbraw/zinc/03/16/65/207031665.db2.gz	JXFGIJHHQYBCQN-FQEVSTJZSA-N	0	3	398.463	2.464	50	5		GEBAHN
C[C@@H]1CN(C(=O)C2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1	ZINC000052701580	570790305	/nfs/dbraw/zinc/79/03/05/570790305.db2.gz	PZRWCXSHGUGGEB-IYBDPMFKSA-N	0	3	375.469	2.485	50	5		GEBAHN
O=[N+]([O-])c1ccc(N[C@@H]2CCN3CCCC[C@H]23)c(S(=O)(=O)N2CCCC2)c1	ZINC000036389560	570670526	/nfs/dbraw/zinc/67/05/26/570670526.db2.gz	SRUDNTZRYICFSU-NVXWUHKLSA-N	0	3	394.497	2.418	50	5		GEBAHN
Cc1ccc(S(=O)(=O)N(C[C@H](O)CN(C)C)c2ccccc2[N+](=O)[O-])cc1	ZINC000004951900	570380867	/nfs/dbraw/zinc/38/08/67/570380867.db2.gz	VPXNVXZDHIJKJL-OAHLLOKOSA-N	0	3	393.465	2.021	50	5		GEBAHN
Cc1onc(C(=O)N2CCN3CCC[C@@H]3C2)c1COc1ccc([N+](=O)[O-])cc1	ZINC000013641470	570663503	/nfs/dbraw/zinc/66/35/03/570663503.db2.gz	PWUCJSHDJZFCLI-OAHLLOKOSA-N	0	3	386.408	2.390	50	5		GEBAHN
Cc1ccc(N(C[C@@H](O)CN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000002948142	206449009	/nfs/dbraw/zinc/44/90/09/206449009.db2.gz	RIMYGYJJTHFXFJ-KRWDZBQOSA-N	0	3	393.465	2.021	50	5		GEBAHN
O=C(c1ccc(N2CCN(C3CCCC3)CC2)c([N+](=O)[O-])c1)N1CCOCC1	ZINC000032829701	570844243	/nfs/dbraw/zinc/84/42/43/570844243.db2.gz	IQZRCPNFLLVNAE-UHFFFAOYSA-N	0	3	388.468	2.132	50	5		GEBAHN
CN(C)CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1	ZINC000012923193	206246442	/nfs/dbraw/zinc/24/64/42/206246442.db2.gz	ROGCEJPSSQCPCJ-NBVRZTHBSA-N	0	3	382.420	2.044	50	5		GEBAHN
O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1nnnn1-c1ccccc1	ZINC000004687449	206542764	/nfs/dbraw/zinc/54/27/64/206542764.db2.gz	BMXQHOXLTYHPLO-UHFFFAOYSA-N	0	3	383.437	2.131	50	5		GEBAHN
O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1	ZINC000012792751	208775459	/nfs/dbraw/zinc/77/54/59/208775459.db2.gz	PCMWXRSCYDAUHQ-UHFFFAOYSA-N	0	3	396.447	2.105	50	5		GEBAHN
C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCOc1ccc(S(N)(=O)=O)cc1	ZINC000024864002	570320172	/nfs/dbraw/zinc/32/01/72/570320172.db2.gz	ZZKUIRWZWLHXHY-ZDUSSCGKSA-N	0	3	379.438	2.314	50	5		GEBAHN
COc1cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])c(Br)c(OC)c1OC	ZINC000000718786	209262267	/nfs/dbraw/zinc/26/22/67/209262267.db2.gz	XUYCOOVBDZXMHA-UFBFGSQYSA-N	0	3	389.202	2.071	50	5	biogenic,in-vitro	GEBAHN
C[C@@H]1CN(C)CC[C@@H]1N(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	ZINC000079023781	211152907	/nfs/dbraw/zinc/15/29/07/211152907.db2.gz	KETBOAPSXYQWFS-ZBFHGGJFSA-N	0	3	396.513	2.156	50	5		GEBAHN
CCOC(=O)[C@H](CC1=CN[C@H]2C=CC=C[C@H]12)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000015636898	210160589	/nfs/dbraw/zinc/16/05/89/210160589.db2.gz	ROONXJBTUSZQSK-SQNIBIBYSA-N	0	3	383.404	2.244	50	5		GEBAHN
COc1cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])c(Br)c(OC)c1OC	ZINC000000718788	209262104	/nfs/dbraw/zinc/26/21/04/209262104.db2.gz	XUYCOOVBDZXMHA-PELKAZGASA-N	0	3	389.202	2.071	50	5	biogenic,in-vitro	GEBAHN
O=[N+]([O-])c1ccc(N[C@H]2CCN3CCCC[C@@H]23)c(S(=O)(=O)N2CCCC2)c1	ZINC000032932666	570945643	/nfs/dbraw/zinc/94/56/43/570945643.db2.gz	SRUDNTZRYICFSU-RDJZCZTQSA-N	0	3	394.497	2.418	50	5		GEBAHN
O=[N+]([O-])c1ccc(N[C@H]2CCN3CCCC[C@H]23)c(S(=O)(=O)N2CCCC2)c1	ZINC000036389561	570670692	/nfs/dbraw/zinc/67/06/92/570670692.db2.gz	SRUDNTZRYICFSU-DOTOQJQBSA-N	0	3	394.497	2.418	50	5		GEBAHN
O=C(Cn1cc([N+](=O)[O-])cn1)Nc1nc2ccccc2n1CCN1CCCCC1	ZINC000002764765	209382733	/nfs/dbraw/zinc/38/27/33/209382733.db2.gz	XJFZQCVBHDRXSE-UHFFFAOYSA-N	0	3	397.439	2.266	50	5		GEBAHN
CN(C)CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1	ZINC000002677480	209377258	/nfs/dbraw/zinc/37/72/58/209377258.db2.gz	ROGCEJPSSQCPCJ-JXAWBTAJSA-N	0	3	382.420	2.044	50	5		GEBAHN
Cc1ccc(N(C[C@@H](O)CN(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002202686	209349959	/nfs/dbraw/zinc/34/99/59/209349959.db2.gz	GRAOZHKGCWPIFW-INIZCTEOSA-N	0	3	393.465	2.021	50	5		GEBAHN
C[C@H]1CN(C)CC[C@@H]1N(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	ZINC000079023785	211152300	/nfs/dbraw/zinc/15/23/00/211152300.db2.gz	KETBOAPSXYQWFS-HOCLYGCPSA-N	0	3	396.513	2.156	50	5		GEBAHN
CN1CCN(CCc2ccc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)CC1	ZINC000040449752	221925439	/nfs/dbraw/zinc/92/54/39/221925439.db2.gz	IZGIHEREAHLNJC-UHFFFAOYSA-N	0	3	383.452	2.219	50	5		GEBAHN
C[C@@H]1CN(C(=O)C2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1	ZINC000052701585	570790433	/nfs/dbraw/zinc/79/04/33/570790433.db2.gz	PZRWCXSHGUGGEB-HZPDHXFCSA-N	0	3	375.469	2.485	50	5		GEBAHN
Cc1ccc(S(=O)(=O)N(C[C@H](O)CN(C)C)c2cccc([N+](=O)[O-])c2)cc1	ZINC000001775165	209339094	/nfs/dbraw/zinc/33/90/94/209339094.db2.gz	VYUHKWPQWJZLNX-QGZVFWFLSA-N	0	3	393.465	2.021	50	5		GEBAHN
COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000032935737	570947988	/nfs/dbraw/zinc/94/79/88/570947988.db2.gz	PQINLYYPOLGSJK-OKILXGFUSA-N	0	3	385.486	2.250	50	5		GEBAHN
Cc1onc(C(=O)N2CCN3CCC[C@H]3C2)c1COc1ccc([N+](=O)[O-])cc1	ZINC000013641473	221278370	/nfs/dbraw/zinc/27/83/70/221278370.db2.gz	PWUCJSHDJZFCLI-HNNXBMFYSA-N	0	3	386.408	2.390	50	5		GEBAHN
CCOC(=O)[C@H](CC1=CN[C@@H]2C=CC=C[C@H]12)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000015636895	221337588	/nfs/dbraw/zinc/33/75/88/221337588.db2.gz	ROONXJBTUSZQSK-KURKYZTESA-N	0	3	383.404	2.244	50	5		GEBAHN
C[C@H]1CN(C(=O)C2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1	ZINC000052701583	222006324	/nfs/dbraw/zinc/00/63/24/222006324.db2.gz	PZRWCXSHGUGGEB-HOTGVXAUSA-N	0	3	375.469	2.485	50	5		GEBAHN
CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1	ZINC000004551225	570863968	/nfs/dbraw/zinc/86/39/68/570863968.db2.gz	ZDGANMBRLDZAKY-CYBMUJFWSA-N	0	3	379.413	2.207	50	5		GEBAHN
Nc1c(C(=O)N2CC[C@H](OCCN3CCCCC3)C2)cc(F)cc1[N+](=O)[O-]	ZINC000084335040	571013236	/nfs/dbraw/zinc/01/32/36/571013236.db2.gz	WUQSZQYVEQOGGT-AWEZNQCLSA-N	0	3	380.420	2.033	50	5		GEBAHN
Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1	ZINC000015838311	221347156	/nfs/dbraw/zinc/34/71/56/221347156.db2.gz	NWXAKHAGJJWXLJ-UHFFFAOYSA-N	0	3	396.451	2.256	50	5		GEBAHN
COC(=O)N1CCN(c2ccncc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1	ZINC000408515608	534008312	/nfs/dbraw/zinc/00/83/12/534008312.db2.gz	HJOSMENOVWIVMT-UHFFFAOYSA-N	0	3	399.407	2.439	50	5		GEBAHN
CC(C)NS(=O)(=O)c1ccc(NCCN2CCC[C@@H](C)C2)c([N+](=O)[O-])c1	ZINC000036391340	570673459	/nfs/dbraw/zinc/67/34/59/570673459.db2.gz	DGPWUVRHBZKPGX-CQSZACIVSA-N	0	3	384.502	2.425	50	5		GEBAHN
O=[N+]([O-])c1ccc(N[C@@H]2CCN3CCCC[C@@H]23)c(S(=O)(=O)N2CCCC2)c1	ZINC000032932665	570945614	/nfs/dbraw/zinc/94/56/14/570945614.db2.gz	SRUDNTZRYICFSU-WBVHZDCISA-N	0	3	394.497	2.418	50	5		GEBAHN
Cc1ccc(N(C[C@H](O)CN(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002202683	571000943	/nfs/dbraw/zinc/00/09/43/571000943.db2.gz	GRAOZHKGCWPIFW-MRXNPFEDSA-N	0	3	393.465	2.021	50	5		GEBAHN
COc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])c(Br)c(OC)c1OC	ZINC000000718789	212178579	/nfs/dbraw/zinc/17/85/79/212178579.db2.gz	XUYCOOVBDZXMHA-PRHODGIISA-N	0	3	389.202	2.071	50	5	biogenic,in-vitro	GEBAHN
Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)n1	ZINC000015838309	221346612	/nfs/dbraw/zinc/34/66/12/221346612.db2.gz	ALINQBFIDFHDHW-UHFFFAOYSA-N	0	3	396.451	2.256	50	5		GEBAHN
COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1[N+](=O)[O-]	ZINC000032935739	570947967	/nfs/dbraw/zinc/94/79/67/570947967.db2.gz	PQINLYYPOLGSJK-ZIAGYGMSSA-N	0	3	385.486	2.250	50	5		GEBAHN
C[C@@H]1CN(C)CC[C@H]1N(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	ZINC000107072106	570970556	/nfs/dbraw/zinc/97/05/56/570970556.db2.gz	KETBOAPSXYQWFS-GDBMZVCRSA-N	0	3	396.513	2.156	50	5		GEBAHN
CN(C)CCNS(=O)(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1	ZINC000005689363	570810974	/nfs/dbraw/zinc/81/09/74/570810974.db2.gz	AXZKBTZTOYIHSX-UHFFFAOYSA-N	0	3	390.465	2.129	50	5		GEBAHN
COc1cc(C(=O)NC[C@@H](C)N2CCC[C@@H](C)C2)c([N+](=O)[O-])c(OC)c1OC	ZINC000032931213	570945046	/nfs/dbraw/zinc/94/50/46/570945046.db2.gz	LQHHIJNJYFFVFP-CHWSQXEVSA-N	0	3	395.456	2.471	50	5		GEBAHN
Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN(C)C)c2cccc([N+](=O)[O-])c2)cc1	ZINC000001775167	212255497	/nfs/dbraw/zinc/25/54/97/212255497.db2.gz	VYUHKWPQWJZLNX-KRWDZBQOSA-N	0	3	393.465	2.021	50	5		GEBAHN
Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN(C)C)c2ccccc2[N+](=O)[O-])cc1	ZINC000004951901	570380838	/nfs/dbraw/zinc/38/08/38/570380838.db2.gz	VPXNVXZDHIJKJL-HNNXBMFYSA-N	0	3	393.465	2.021	50	5		GEBAHN