smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1	ZINC000020155072	204704323	/nfs/dbraw/zinc/70/43/23/204704323.db2.gz	ARHRPBJXZBIHQU-UHFFFAOYSA-N	1	0	397.410	2.180	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N[C@@H]2CCC[NH2+][C@H]2C)cc1[N+](=O)[O-]	ZINC000193460805	645275478	/nfs/dbraw/zinc/27/54/78/645275478.db2.gz	BWIWSLTUQGKCMU-JOYOIKCWSA-N	1	0	392.275	2.085	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])cc1[N+](=O)[O-]	ZINC000237726080	645439638	/nfs/dbraw/zinc/43/96/38/645439638.db2.gz	YQQJNZWYAPQOSC-BXKDBHETSA-N	1	0	392.275	2.071	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])cc1[N+](=O)[O-]	ZINC000123467980	532100013	/nfs/dbraw/zinc/10/00/13/532100013.db2.gz	CAKREZCKKXLPJZ-SNVBAGLBSA-N	1	0	392.275	2.168	10	5		GEBERO
C[NH+](C)C[C@H]1CN(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)CCO1	ZINC000181282845	532294947	/nfs/dbraw/zinc/29/49/47/532294947.db2.gz	LJYXXZOFYORCQE-NSHDSACASA-N	1	0	387.234	2.152	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N2CCCC[C@H]2C[NH3+])cc1[N+](=O)[O-]	ZINC000123468260	532099764	/nfs/dbraw/zinc/09/97/64/532099764.db2.gz	CAKREZCKKXLPJZ-JTQLQIEISA-N	1	0	392.275	2.168	10	5		GEBERO
CNC(=O)C[NH+]1CCC(CN(C)c2cc(Br)ccc2[N+](=O)[O-])CC1	ZINC000301655405	532756731	/nfs/dbraw/zinc/75/67/31/532756731.db2.gz	HOHMMYQUYCSLBJ-UHFFFAOYSA-N	1	0	399.289	2.252	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N[C@H]2CCC[C@@H]2C[NH3+])cc1[N+](=O)[O-]	ZINC000237726339	645439954	/nfs/dbraw/zinc/43/99/54/645439954.db2.gz	YQQJNZWYAPQOSC-SKDRFNHKSA-N	1	0	392.275	2.071	10	5		GEBERO
CC[N@H+](C)[C@H]1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1	ZINC000302788566	532773421	/nfs/dbraw/zinc/77/34/21/532773421.db2.gz	XNHWFYMDCBTDOJ-JTQLQIEISA-N	1	0	381.376	2.419	10	5		GEBERO
C[C@H]1[NH2+]CCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1I	ZINC000193537349	645280941	/nfs/dbraw/zinc/28/09/41/645280941.db2.gz	BJYBQZTYLKGPIR-PRHODGIISA-N	1	0	389.193	2.070	10	5		GEBERO
[NH3+]C1(CNc2ccc(I)cc2[N+](=O)[O-])CCOCC1	ZINC000600950977	652945264	/nfs/dbraw/zinc/94/52/64/652945264.db2.gz	CDSDWJSQEXOEIR-UHFFFAOYSA-N	1	0	377.182	2.119	10	5		GEBERO
C[N+](C)(C)CCOC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc21	ZINC000031540781	717119817	/nfs/dbraw/zinc/11/98/17/717119817.db2.gz	BLWHUXXKWKVPAY-UHFFFAOYSA-N	1	0	380.425	2.353	10	5		GEBERO
[NH3+]C[C@@H]1CCCCN1C(=O)c1cc([N+](=O)[O-])ccc1I	ZINC000237846845	645445627	/nfs/dbraw/zinc/44/56/27/645445627.db2.gz	BHMNHPRXVBJXNP-JTQLQIEISA-N	1	0	389.193	2.153	10	5		GEBERO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12	ZINC000100489810	208375527	/nfs/dbraw/zinc/37/55/27/208375527.db2.gz	LERNTVKEWCAPOY-ZSBSYDTGSA-N	1	0	392.522	2.346	10	5	world	GEBERO
CC[NH+](CC)[C@@H](C)CNS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000130531992	643842140	/nfs/dbraw/zinc/84/21/40/643842140.db2.gz	LWPPMSAIUMKHDA-JTQLQIEISA-N	1	0	394.291	2.366	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N[C@@H]2CCC[NH2+][C@@H]2C)cc1[N+](=O)[O-]	ZINC000193460778	645275292	/nfs/dbraw/zinc/27/52/92/645275292.db2.gz	BWIWSLTUQGKCMU-BXKDBHETSA-N	1	0	392.275	2.085	10	5		GEBERO
C[NH+](C)C[C@@H]1CN(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)CCO1	ZINC000181282825	532295017	/nfs/dbraw/zinc/29/50/17/532295017.db2.gz	LJYXXZOFYORCQE-LLVKDONJSA-N	1	0	387.234	2.152	10	5		GEBERO
CCOC[C@H](O)C[N@H+](CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C	ZINC000036147327	570549589	/nfs/dbraw/zinc/54/95/89/570549589.db2.gz	HGANXELBRJDORB-MRXNPFEDSA-N	1	0	378.429	2.295	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])cc1[N+](=O)[O-]	ZINC000237726140	645439960	/nfs/dbraw/zinc/43/99/60/645439960.db2.gz	YQQJNZWYAPQOSC-JOYOIKCWSA-N	1	0	392.275	2.071	10	5		GEBERO
[NH3+][C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013520805	206294829	/nfs/dbraw/zinc/29/48/29/206294829.db2.gz	UAAHZYVVVQNAPU-ROUUACIJSA-N	1	0	382.420	2.094	10	5		GEBERO
COc1cccc(N2CC[NH+](CCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)n1	ZINC000029489881	209245109	/nfs/dbraw/zinc/24/51/09/209245109.db2.gz	FIWCSWUYRHJTIP-UHFFFAOYSA-N	1	0	385.424	2.149	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N[C@H]2CCC[NH2+][C@@H]2C)cc1[N+](=O)[O-]	ZINC000193460792	645275351	/nfs/dbraw/zinc/27/53/51/645275351.db2.gz	BWIWSLTUQGKCMU-SKDRFNHKSA-N	1	0	392.275	2.085	10	5		GEBERO
CC[N@H+](C)[C@@H]1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1	ZINC000302788568	532773984	/nfs/dbraw/zinc/77/39/84/532773984.db2.gz	XNHWFYMDCBTDOJ-SNVBAGLBSA-N	1	0	381.376	2.419	10	5		GEBERO
O=[N+]([O-])c1ccc(-c2ccc(CNC[C@@H]3C[NH2+]C[C@@H]3O)o2)c(Br)c1	ZINC000262138699	532585602	/nfs/dbraw/zinc/58/56/02/532585602.db2.gz	PHLAIWBAUWOBPG-BMIGLBTASA-N	1	0	396.241	2.287	10	5		GEBERO
C[C@H]1[NH2+]CCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1I	ZINC000193537379	645280738	/nfs/dbraw/zinc/28/07/38/645280738.db2.gz	BJYBQZTYLKGPIR-PELKAZGASA-N	1	0	389.193	2.070	10	5		GEBERO
C[C@@H]1[NH2+]CCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1I	ZINC000193537367	645280676	/nfs/dbraw/zinc/28/06/76/645280676.db2.gz	BJYBQZTYLKGPIR-QPUJVOFHSA-N	1	0	389.193	2.070	10	5		GEBERO
Cc1c(Br)cc(C(=O)N2CCO[C@@H](C[NH+](C)C)C2)cc1[N+](=O)[O-]	ZINC000124248339	532117111	/nfs/dbraw/zinc/11/71/11/532117111.db2.gz	FRENGLRKYKQKFD-LBPRGKRZSA-N	1	0	386.246	2.068	10	5		GEBERO
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12	ZINC000100158533	211384334	/nfs/dbraw/zinc/38/43/34/211384334.db2.gz	LERNTVKEWCAPOY-RIGSZMOESA-N	1	0	392.522	2.346	10	5	world	GEBERO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@@H+]3CCC[C@H]3C2)c(C(F)(F)F)c1	ZINC000246301840	532537001	/nfs/dbraw/zinc/53/70/01/532537001.db2.gz	ANHYONNEEYYMHP-NSHDSACASA-N	1	0	379.360	2.082	10	5		GEBERO
O=[N+]([O-])c1ccc(-c2ccc(CNC[C@H]3C[NH2+]C[C@H]3O)o2)c(Br)c1	ZINC000262138717	532585311	/nfs/dbraw/zinc/58/53/11/532585311.db2.gz	PHLAIWBAUWOBPG-ZUZCIYMTSA-N	1	0	396.241	2.287	10	5		GEBERO
O=[N+]([O-])c1ccc(-c2ccc(CNC[C@H]3C[NH2+]C[C@@H]3O)o2)c(Br)c1	ZINC000262138705	532586390	/nfs/dbraw/zinc/58/63/90/532586390.db2.gz	PHLAIWBAUWOBPG-BONVTDFDSA-N	1	0	396.241	2.287	10	5		GEBERO
CNC(=O)C[NH+]1CCC(CN(C)c2ccc(Br)cc2[N+](=O)[O-])CC1	ZINC000301354056	532749621	/nfs/dbraw/zinc/74/96/21/532749621.db2.gz	KEUNIPNERVUTGM-UHFFFAOYSA-N	1	0	399.289	2.252	10	5		GEBERO
COC[C@@]1(CNc2ccc(I)cc2[N+](=O)[O-])CCC[NH2+]1	ZINC000261637470	645592361	/nfs/dbraw/zinc/59/23/61/645592361.db2.gz	BYHKMVYCPOVTES-ZDUSSCGKSA-N	1	0	391.209	2.380	10	5		GEBERO
C[N+](C)(C)CCOc1ccc(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	ZINC000039123742	717126782	/nfs/dbraw/zinc/12/67/82/717126782.db2.gz	WBGSKYOWHKDWTM-UHFFFAOYSA-N	1	0	395.461	2.071	10	5		GEBERO
C[C@@H](CNC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1)N1CCOCC1	ZINC000155182683	531662123	/nfs/dbraw/zinc/66/21/23/531662123.db2.gz	FVRIOTTXFPPHEI-JTQLQIEISA-N	1	0	387.234	2.200	10	5		GEBERO
C[C@H](CNC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1)N1CCOCC1	ZINC000155182783	531662155	/nfs/dbraw/zinc/66/21/55/531662155.db2.gz	FVRIOTTXFPPHEI-SNVBAGLBSA-N	1	0	387.234	2.200	10	5		GEBERO
O=[N+]([O-])c1ccc(-c2ccc(CNC[C@@H]3C[NH2+]C[C@H]3O)o2)c(Br)c1	ZINC000262138710	532586260	/nfs/dbraw/zinc/58/62/60/532586260.db2.gz	PHLAIWBAUWOBPG-MEBBXXQBSA-N	1	0	396.241	2.287	10	5		GEBERO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c(C(F)(F)F)c1	ZINC000179034529	644449380	/nfs/dbraw/zinc/44/93/80/644449380.db2.gz	ANHYONNEEYYMHP-LLVKDONJSA-N	1	0	379.360	2.082	10	5		GEBERO
Cc1c(Br)cc(C(=O)N2CCO[C@H](C[NH+](C)C)C2)cc1[N+](=O)[O-]	ZINC000124248181	532117194	/nfs/dbraw/zinc/11/71/94/532117194.db2.gz	FRENGLRKYKQKFD-GFCCVEGCSA-N	1	0	386.246	2.068	10	5		GEBERO
CC[NH+](CC)[C@@H](C)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br	ZINC000158131587	644140509	/nfs/dbraw/zinc/14/05/09/644140509.db2.gz	WCEGKPYNPQCTRC-JTQLQIEISA-N	1	0	394.291	2.366	10	5		GEBERO
COC[C@]1(CNc2ccc(I)cc2[N+](=O)[O-])CCC[NH2+]1	ZINC000261637468	645592525	/nfs/dbraw/zinc/59/25/25/645592525.db2.gz	BYHKMVYCPOVTES-CYBMUJFWSA-N	1	0	391.209	2.380	10	5		GEBERO
CCOC[C@@H](O)C[N@H+](CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C	ZINC000036147330	570549597	/nfs/dbraw/zinc/54/95/97/570549597.db2.gz	HGANXELBRJDORB-INIZCTEOSA-N	1	0	378.429	2.295	10	5		GEBERO
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN2CCC[C@H]2C1	ZINC000248748479	645536498	/nfs/dbraw/zinc/53/64/98/645536498.db2.gz	FSPCRILUFSEOTK-JTQLQIEISA-N	1	0	379.360	2.173	10	5		GEBERO
[NH3+]C1CCN(CCNc2ccc(I)cc2[N+](=O)[O-])CC1	ZINC000721844951	651477629	/nfs/dbraw/zinc/47/76/29/651477629.db2.gz	JOGWMJPFCBOLHJ-UHFFFAOYSA-N	1	0	390.225	2.034	10	5		GEBERO
Cc1c(Br)cc(S(=O)(=O)N[C@H]2CCC[C@H]2C[NH3+])cc1[N+](=O)[O-]	ZINC000237726394	645439721	/nfs/dbraw/zinc/43/97/21/645439721.db2.gz	YQQJNZWYAPQOSC-CABZTGNLSA-N	1	0	392.275	2.071	10	5		GEBERO