smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(CN(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575420121	378629119	/nfs/dbraw/zinc/62/91/19/378629119.db2.gz	FZYZFRPQXRUDKD-STQMWFEESA-N	0	0	300.380	-0.779	40	10		DBCBRN
Nc1ccc(CN(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575420120	378630101	/nfs/dbraw/zinc/63/01/01/378630101.db2.gz	FZYZFRPQXRUDKD-QWHCGFSZSA-N	0	0	300.380	-0.779	40	10		DBCBRN
Cc1nc2c(n1CCO)C(=O)c1nc(C)n(CCO)c1C2=O	ZINC000001691619	374244374	/nfs/dbraw/zinc/24/43/74/374244374.db2.gz	WPROJKLMYNYLKW-UHFFFAOYSA-N	0	0	304.306	-0.544	40	10		DBCBRN
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)NC(=O)[C@H]21	ZINC000247968377	300786358	/nfs/dbraw/zinc/78/63/58/300786358.db2.gz	RGJVZKZVBZRDRG-RZGXBDKHSA-N	0	0	306.274	-0.526	40	10		DBCBRN
CNC(=O)[C@@H]1CN(c2ccc(OC)cc2)CCN1CC(N)=O	ZINC000072361521	191131223	/nfs/dbraw/zinc/13/12/23/191131223.db2.gz	AOUOEWJRUWMVHH-ZDUSSCGKSA-N	0	0	306.366	-0.583	40	10		DBCBRN
C[NH+]1CCN(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)CC1	ZINC000026441440	182441348	/nfs/dbraw/zinc/44/13/48/182441348.db2.gz	RRMVLPYRJZIHQG-BENRWUELSA-N	0	0	318.333	-0.011	40	10		DBCBRN
Nc1ccc(CN(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000575419934	378630079	/nfs/dbraw/zinc/63/00/79/378630079.db2.gz	BAEHRLPLAQZGNA-KBPBESRZSA-N	0	0	314.407	-0.389	40	10		DBCBRN
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1O)NN2C	ZINC000102801864	285008322	/nfs/dbraw/zinc/00/83/22/285008322.db2.gz	VZZAEMZUBFUCHC-YNEHKIRRSA-N	0	0	305.334	-0.117	40	10		DBCBRN
Nc1ccc(CN(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000575419937	378629273	/nfs/dbraw/zinc/62/92/73/378629273.db2.gz	BAEHRLPLAQZGNA-ZIAGYGMSSA-N	0	0	314.407	-0.389	40	10		DBCBRN
CN1C(=O)C(=Cc2ccc(OCC(N)=O)cc2)C(=O)N(C)C1=O	ZINC000408962308	392615740	/nfs/dbraw/zinc/61/57/40/392615740.db2.gz	HAKWPMTUSPJULU-UHFFFAOYSA-N	0	0	317.301	-0.016	40	10		DBCBRN
NC(=O)c1c(N)[n+]([O-])c2cc(N3CCCCC3)c(F)cc2[n+]1[O-]	ZINC000004745404	392820555	/nfs/dbraw/zinc/82/05/55/392820555.db2.gz	ILZRZAVCBQYAAB-UHFFFAOYSA-N	0	0	321.312	-0.083	40	10		DBCBRN
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)NC(=O)[C@H]21	ZINC000247968375	300786369	/nfs/dbraw/zinc/78/63/69/300786369.db2.gz	RGJVZKZVBZRDRG-PUXPGTEJSA-N	0	0	306.274	-0.526	40	10		DBCBRN
COCCN1C(=O)[C@H]2[C@H](c3ccccc3O)NN(C)[C@@H]2C1=O	ZINC000138566456	186017986	/nfs/dbraw/zinc/01/79/86/186017986.db2.gz	VZZAEMZUBFUCHC-AVGNSLFASA-N	0	0	305.334	-0.117	40	10		DBCBRN
NC(=O)COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1	ZINC000409218397	392620473	/nfs/dbraw/zinc/62/04/73/392620473.db2.gz	FEGWIEAEUCMGLA-UHFFFAOYSA-N	0	0	305.315	-0.535	40	10		DBCBRN
Nc1ccc(CN(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575420118	378630034	/nfs/dbraw/zinc/63/00/34/378630034.db2.gz	FZYZFRPQXRUDKD-CHWSQXEVSA-N	0	0	300.380	-0.779	40	10		DBCBRN
C[NH+]1CCN(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)CC1	ZINC000013546882	273892767	/nfs/dbraw/zinc/89/27/67/273892767.db2.gz	RRMVLPYRJZIHQG-ZRDIBKRKSA-N	0	0	318.333	-0.011	40	10		DBCBRN
Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000017747692	374385858	/nfs/dbraw/zinc/38/58/58/374385858.db2.gz	WFAXTQUMPXIYGS-FOCLMDBBSA-N	0	0	310.295	-0.292	40	10		DBCBRN
O=C1c2ccccc2C(=O)N1NC=C1C(=O)NC(=S)NC1=O	ZINC000006646010	285020851	/nfs/dbraw/zinc/02/08/51/285020851.db2.gz	PCFGTXNQSFPJGK-UHFFFAOYSA-N	0	0	316.298	-0.798	40	10		DBCBRN
NC(=O)COc1ccccc1C=C1C(=O)NC(=S)NC1=O	ZINC000409218341	392620571	/nfs/dbraw/zinc/62/05/71/392620571.db2.gz	IEKKKBWCTIRTMU-UHFFFAOYSA-N	0	0	305.315	-0.535	40	10		DBCBRN
COc1ccc(N2CCN(CC(N)=O)[C@H](C(=O)N(C)C)C2)cc1	ZINC000072361523	286325579	/nfs/dbraw/zinc/32/55/79/286325579.db2.gz	KWYPTOVQEZXOGN-AWEZNQCLSA-N	0	0	320.393	-0.241	40	10		DBCBRN
CCOC(=O)CNC(=O)C([N+]#N)=C([O-])COc1ccccc1	ZINC000004934720	181174973	/nfs/dbraw/zinc/17/49/73/181174973.db2.gz	HSZQPVSTXONKLV-UHFFFAOYSA-N	0	0	305.290	-0.015	40	10		DBCBRN
Nc1nc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1	ZINC000018067025	182091927	/nfs/dbraw/zinc/09/19/27/182091927.db2.gz	VGUWZPDGJHXELG-MSUUIHNZSA-N	0	0	309.311	-0.003	40	10		DBCBRN
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)NC(=O)[C@@H]21	ZINC000015277031	374371146	/nfs/dbraw/zinc/37/11/46/374371146.db2.gz	RGJVZKZVBZRDRG-KSQLKPTDSA-N	0	0	306.274	-0.526	40	10		DBCBRN
Nc1ccc(CN(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000575419935	378629852	/nfs/dbraw/zinc/62/98/52/378629852.db2.gz	BAEHRLPLAQZGNA-KGLIPLIRSA-N	0	0	314.407	-0.389	40	10		DBCBRN
Nc1nc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1	ZINC000100366223	257232279	/nfs/dbraw/zinc/23/22/79/257232279.db2.gz	VGUWZPDGJHXELG-WUKNDPDISA-N	0	0	309.311	-0.003	40	10		DBCBRN
COCCN1C(=O)[C@H]2[C@@H](c3ccccc3O)NN(C)[C@@H]2C1=O	ZINC000102801860	285008298	/nfs/dbraw/zinc/00/82/98/285008298.db2.gz	VZZAEMZUBFUCHC-XQQFMLRXSA-N	0	0	305.334	-0.117	40	10		DBCBRN
COc1ccc(N2CCN(CC(N)=O)[C@@H](C(=O)N(C)C)C2)cc1	ZINC000072361524	411664267	/nfs/dbraw/zinc/66/42/67/411664267.db2.gz	KWYPTOVQEZXOGN-CQSZACIVSA-N	0	0	320.393	-0.241	40	10		DBCBRN
Nc1ccc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000004293719	181093587	/nfs/dbraw/zinc/09/35/87/181093587.db2.gz	VNOKYKUWHBAQKG-SJHCENCUSA-N	0	0	301.364	-0.698	40	10	in-vitro	DBCBRN
Nc1ccc(CN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575420119	378629310	/nfs/dbraw/zinc/62/93/10/378629310.db2.gz	FZYZFRPQXRUDKD-OLZOCXBDSA-N	0	0	300.380	-0.779	40	10		DBCBRN
O=C1CN(C=C2C(=O)NC(=S)NC2=O)c2ccccc2N1	ZINC000016524940	280262527	/nfs/dbraw/zinc/26/25/27/280262527.db2.gz	NKVSBOZUMLLMKJ-UHFFFAOYSA-N	0	0	302.315	-0.140	40	10		DBCBRN
NC(=O)c1c(N)[n+]([O-])c2cc(N3CCCC3)c(F)cc2[n+]1[O-]	ZINC000004745406	392820645	/nfs/dbraw/zinc/82/06/45/392820645.db2.gz	PEKVVUMFOWLLND-UHFFFAOYSA-N	0	0	307.285	-0.473	40	10		DBCBRN
CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CCN1CC(N)=O	ZINC000072361522	191131567	/nfs/dbraw/zinc/13/15/67/191131567.db2.gz	AOUOEWJRUWMVHH-CYBMUJFWSA-N	0	0	306.366	-0.583	40	10		DBCBRN
Nc1ccc(CN(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000575419936	378629354	/nfs/dbraw/zinc/62/93/54/378629354.db2.gz	BAEHRLPLAQZGNA-UONOGXRCSA-N	0	0	314.407	-0.389	40	10		DBCBRN
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)NC(=O)[C@@H]21	ZINC000217538390	300786334	/nfs/dbraw/zinc/78/63/34/300786334.db2.gz	RGJVZKZVBZRDRG-ZSJJWGNYSA-N	0	0	306.274	-0.526	40	10		DBCBRN