smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(Cn2cnc3c2nc[n-]c3=O)cc1	ZINC000013514885	342867267	/nfs/dbraw/zinc/86/72/67/342867267.db2.gz	CDUYPHFBSOIXIZ-UHFFFAOYSA-N	-1	3	241.254	0.750	40	10		BCCBHM
O=C([O-])C1C[NH+](Cc2ccccc2[O-])C1	ZINC000083416187	345918593	/nfs/dbraw/zinc/91/85/93/345918593.db2.gz	IRYJAGBALGDBHZ-UHFFFAOYSA-N	-1	3	207.229	0.909	40	10		BCCBHM
O=C([O-])[C@H]1NCCc2cc(O)c(O)cc21	ZINC000016383565	347171369	/nfs/dbraw/zinc/17/13/69/347171369.db2.gz	QEUZCMGJVDEESV-VIFPVBQESA-N	-1	3	209.201	0.369	40	10		BCCBHM
Nc1ccc(Cc2nc(N)cc(=O)[n-]2)cc1	ZINC000082535272	384237674	/nfs/dbraw/zinc/23/76/74/384237674.db2.gz	QPXQGTZNVVTIGD-UHFFFAOYSA-N	-1	3	216.244	0.525	40	10		BCCBHM
COc1ccc([C@H]([NH3+])CC(=O)[O-])c([O-])c1	ZINC000002586161	525363752	/nfs/dbraw/zinc/36/37/52/525363752.db2.gz	FHZYTNJJWQHGAC-MRVPVSSYSA-N	-1	3	211.217	0.875	40	10		BCCBHM
COC(=O)[C@@H]1Cc2ccc(O)c([O-])c2CN1	ZINC000039098580	343382679	/nfs/dbraw/zinc/38/26/79/343382679.db2.gz	VFJREVQWUPYWAR-QMMMGPOBSA-N	-1	3	223.228	0.285	40	10		BCCBHM
[N-]=[N+]=NCCCNC(=O)C1CC(=O)C=C([O-])C1	ZINC000040834007	187264413	/nfs/dbraw/zinc/26/44/13/187264413.db2.gz	ZMZUOTZOCOMDDO-UHFFFAOYSA-N	-1	3	238.247	0.741	40	10	in-vitro	BCCBHM
[NH3+][C@@H](CC(=O)[O-])c1cc(O)c(O)cc1[O-]	ZINC000044197021	344094333	/nfs/dbraw/zinc/09/43/33/344094333.db2.gz	LIYNWOBGAMGOEB-YFKPBYRVSA-N	-1	3	213.189	0.278	40	10		BCCBHM
COc1cccc([C@H]([NH3+])CC(=O)[O-])c1[O-]	ZINC000002586163	175294462	/nfs/dbraw/zinc/29/44/62/175294462.db2.gz	PXLUHZRAMGUZRP-SSDOTTSWSA-N	-1	3	211.217	0.875	40	10		BCCBHM
COc1cc([O-])c([C@@H](C)NN)c(OC)c1	ZINC000199535766	522781847	/nfs/dbraw/zinc/78/18/47/522781847.db2.gz	WWHXWJWJTHYHDQ-ZCFIWIBFSA-N	-1	3	212.249	0.934	40	10		BCCBHM
Cc1ccc(O)c([C@H]2CC(=O)[N-]C(NC#N)=N2)c1	ZINC000031759634	178804502	/nfs/dbraw/zinc/80/45/02/178804502.db2.gz	GAJZWMLJQAOXFU-SECBINFHSA-N	-1	3	244.254	0.688	40	10		BCCBHM
C[C@@H]([NH2+]Cc1cccc(O)c1[O-])C(=O)[O-]	ZINC000049358365	384532615	/nfs/dbraw/zinc/53/26/15/384532615.db2.gz	YFMSSZCAHKVPMJ-ZCFIWIBFSA-N	-1	3	211.217	0.661	40	10		BCCBHM
C[C@H]1N[C@@H](C(=O)[O-])Cc2cc(O)c(O)cc21	ZINC000001601690	342705557	/nfs/dbraw/zinc/70/55/57/342705557.db2.gz	DMJYNLHZLIZUQE-SVGQVSJJSA-N	-1	3	223.228	0.758	40	10		BCCBHM
C[C@H]1N[C@H](C(=O)[O-])Cc2cc(O)c(O)cc21	ZINC000005158941	188277922	/nfs/dbraw/zinc/27/79/22/188277922.db2.gz	DMJYNLHZLIZUQE-XRGYYRRGSA-N	-1	3	223.228	0.758	40	10		BCCBHM
O=C1[N-]C(=S)SC1=Cc1cn[nH]n1	ZINC000008627627	491087212	/nfs/dbraw/zinc/08/72/12/491087212.db2.gz	SBSHSBXHBJYVHR-DAFODLJHSA-N	-1	3	212.259	0.294	40	10		BCCBHM
O=C([O-])[C@@H]1NCCc2cc(O)c(O)cc21	ZINC000016383562	347171765	/nfs/dbraw/zinc/17/17/65/347171765.db2.gz	QEUZCMGJVDEESV-SECBINFHSA-N	-1	3	209.201	0.369	40	10		BCCBHM
[NH3+][C@H](CC(=O)[O-])c1cc(O)c(O)cc1[O-]	ZINC000002586157	527384588	/nfs/dbraw/zinc/38/45/88/527384588.db2.gz	LIYNWOBGAMGOEB-RXMQYKEDSA-N	-1	3	213.189	0.278	40	10		BCCBHM
C[C@@]([NH3+])(Cc1cc(O)c([O-])cc1F)C(=O)[O-]	ZINC000001592822	342704752	/nfs/dbraw/zinc/70/47/52/342704752.db2.gz	GKLUURXRYFLZRT-SNVBAGLBSA-N	-1	3	229.207	0.581	40	10		BCCBHM
COc1ccc([C@H]2CC(=O)NC(=N)N2)c([O-])c1	ZINC000001565991	188273862	/nfs/dbraw/zinc/27/38/62/188273862.db2.gz	GXXQEWSSAPJDJM-MRVPVSSYSA-N	-1	3	235.243	0.277	40	10		BCCBHM
Cc1ccc(O)c([C@@H]2CC(=O)[N-]C(NC#N)=N2)c1	ZINC000031759629	385103052	/nfs/dbraw/zinc/10/30/52/385103052.db2.gz	GAJZWMLJQAOXFU-VIFPVBQESA-N	-1	3	244.254	0.688	40	10		BCCBHM
[O-]c1c(O)cccc1CN1CCOCC1	ZINC000031342827	183290417	/nfs/dbraw/zinc/29/04/17/183290417.db2.gz	OSPAZNDZKGXZPQ-UHFFFAOYSA-N	-1	3	209.245	0.930	40	10		BCCBHM
Nc1ccc(Cc2nc([O-])cc(=O)[nH]2)cc1	ZINC000082535876	384237943	/nfs/dbraw/zinc/23/79/43/384237943.db2.gz	UYWUJFYKXONDKI-UHFFFAOYSA-N	-1	3	217.228	0.649	40	10		BCCBHM
C[C@@H]1N[C@@H](C(=O)[O-])Cc2cc(O)c(O)cc21	ZINC000001601689	386609842	/nfs/dbraw/zinc/60/98/42/386609842.db2.gz	DMJYNLHZLIZUQE-YLWLKBPMSA-N	-1	3	223.228	0.758	40	10		BCCBHM
COc1cccc(CN2CC(C(=O)[O-])C2)c1O	ZINC000086810833	345938240	/nfs/dbraw/zinc/93/82/40/345938240.db2.gz	ISOWPTGZHNIBRD-UHFFFAOYSA-N	-1	3	237.255	0.917	40	10		BCCBHM
CN(C)Cc1cc(C(=O)[O-])cc(O)c1O	ZINC000225723197	259541556	/nfs/dbraw/zinc/54/15/56/259541556.db2.gz	HNPXTNSSYDDDOE-UHFFFAOYSA-N	-1	3	211.217	0.858	40	10		BCCBHM
OCCSN=Nc1nc2nc[n-]c(O)c-2n1	ZINC000001678768	183011814	/nfs/dbraw/zinc/01/18/14/183011814.db2.gz	RLGCLJCDVRKKQA-OUKQBFOZSA-N	-1	3	240.248	0.370	40	10		BCCBHM
C[C@H]([NH2+]Cc1cccc(O)c1[O-])C(=O)[O-]	ZINC000049358360	384532859	/nfs/dbraw/zinc/53/28/59/384532859.db2.gz	YFMSSZCAHKVPMJ-LURJTMIESA-N	-1	3	211.217	0.661	40	10		BCCBHM
C[C@@H]1N[C@H](C(=O)[O-])Cc2cc(O)c(O)cc21	ZINC000001601687	386610779	/nfs/dbraw/zinc/61/07/79/386610779.db2.gz	DMJYNLHZLIZUQE-XNCJUZBTSA-N	-1	3	223.228	0.758	40	10		BCCBHM
C[C@@]1(c2ccccc2O)NC(=O)[N-]C1=O	ZINC000002046046	362491264	/nfs/dbraw/zinc/49/12/64/362491264.db2.gz	FMDGIPFQYDFAQT-JTQLQIEISA-N	-1	3	206.201	0.447	40	10		BCCBHM
[NH3+][C@@H](Cc1ccc(O)c([O-])c1F)C(=O)[O-]	ZINC000006091741	346635389	/nfs/dbraw/zinc/63/53/89/346635389.db2.gz	AIDLBEYXQMVQQH-YFKPBYRVSA-N	-1	3	215.180	0.191	40	10		BCCBHM
C[C@]1(c2ccccc2O)NC(=O)[N-]C1=O	ZINC000001685194	388587234	/nfs/dbraw/zinc/58/72/34/388587234.db2.gz	FMDGIPFQYDFAQT-SNVBAGLBSA-N	-1	3	206.201	0.447	40	10		BCCBHM
COc1ccc([C@@H]([NH3+])CC(=O)[O-])c([O-])c1	ZINC000044197039	175178926	/nfs/dbraw/zinc/17/89/26/175178926.db2.gz	FHZYTNJJWQHGAC-QMMMGPOBSA-N	-1	3	211.217	0.875	40	10		BCCBHM
O=C1[N-]C(=S)SC1=Cc1cn[nH]n1	ZINC000004879420	342753919	/nfs/dbraw/zinc/75/39/19/342753919.db2.gz	SBSHSBXHBJYVHR-RJRFIUFISA-N	-1	3	212.259	0.294	40	10		BCCBHM
[NH3+][C@H](Cc1ccc(O)c([O-])c1F)C(=O)[O-]	ZINC000001592823	346450633	/nfs/dbraw/zinc/45/06/33/346450633.db2.gz	AIDLBEYXQMVQQH-RXMQYKEDSA-N	-1	3	215.180	0.191	40	10		BCCBHM
N=C1NC(=O)C[C@H](c2ccccc2[O-])N1	ZINC000001565987	181338948	/nfs/dbraw/zinc/33/89/48/181338948.db2.gz	HQHBJXFCDYOXQG-SSDOTTSWSA-N	-1	3	205.217	0.268	40	10		BCCBHM
O=C1c2c[n-]nc2C(=O)c2cc3c(cc21)OCO3	ZINC000005544732	182843972	/nfs/dbraw/zinc/84/39/72/182843972.db2.gz	DQCWNRCYDYVQGH-UHFFFAOYSA-N	-1	3	242.190	0.914	40	10		BCCBHM
OCCSN=Nc1nc2nc[n-]c(O)c-2n1	ZINC000104368871	183088342	/nfs/dbraw/zinc/08/83/42/183088342.db2.gz	RLGCLJCDVRKKQA-SEYXRHQNSA-N	-1	3	240.248	0.783	40	10		BCCBHM
N=C1NC(=O)C[C@@H](c2ccccc2[O-])N1	ZINC000005492553	181206952	/nfs/dbraw/zinc/20/69/52/181206952.db2.gz	HQHBJXFCDYOXQG-ZETCQYMHSA-N	-1	3	205.217	0.478	40	10		BCCBHM
COC(=O)[C@H]1Cc2ccc(O)c([O-])c2CN1	ZINC000039098581	384103853	/nfs/dbraw/zinc/10/38/53/384103853.db2.gz	VFJREVQWUPYWAR-MRVPVSSYSA-N	-1	3	223.228	0.285	40	10		BCCBHM
COc1ccc([C@@H]2CC(=O)NC(=N)N2)c([O-])c1	ZINC000005492558	175182327	/nfs/dbraw/zinc/18/23/27/175182327.db2.gz	GXXQEWSSAPJDJM-QMMMGPOBSA-N	-1	3	235.243	0.486	40	10		BCCBHM
COc1cccc([C@@H]([NH3+])CC(=O)[O-])c1[O-]	ZINC000008022232	175288544	/nfs/dbraw/zinc/28/85/44/175288544.db2.gz	PXLUHZRAMGUZRP-ZETCQYMHSA-N	-1	3	211.217	0.875	40	10		BCCBHM
C[C@]([NH3+])(Cc1cc(O)c([O-])cc1F)C(=O)[O-]	ZINC000006067213	177444295	/nfs/dbraw/zinc/44/42/95/177444295.db2.gz	GKLUURXRYFLZRT-JTQLQIEISA-N	-1	3	229.207	0.581	40	10		BCCBHM
COc1cc([O-])c([C@H](C)NN)c(OC)c1	ZINC000199535752	522782109	/nfs/dbraw/zinc/78/21/09/522782109.db2.gz	WWHXWJWJTHYHDQ-LURJTMIESA-N	-1	3	212.249	0.934	40	10		BCCBHM