smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+][C@H](C)c1cc(C)c(Cl)cc1[O-]	238329906	573273210	/nfs/dbraw/zinc/27/32/10/573273210.db2.gz	MYRGVYOFBQKEFQ-SSDOTTSWSA-N	0	1	199.681	2.634	10	10		AFCEMN
Cc1cc(C)c2scc(O)c2c1O	238501435	573743078	/nfs/dbraw/zinc/74/30/78/573743078.db2.gz	ZFVGJBWQPQCBKK-UHFFFAOYSA-N	0	1	194.255	2.929	10	10		AFCEMN
CC(C)[C@H]([NH3+])c1c([O-])cccc1Cl	104400567	573978326	/nfs/dbraw/zinc/97/83/26/573978326.db2.gz	NUSJHOMWMPGXLH-JTQLQIEISA-N	0	1	199.681	2.701	10	10		AFCEMN
CCC[C@H]([NH3+])c1c([O-])cccc1Cl	104401783	573979956	/nfs/dbraw/zinc/97/99/56/573979956.db2.gz	DIDLGVOCLQIXBN-QMMMGPOBSA-N	0	1	199.681	2.846	10	10		AFCEMN
CCC[C@@H]([NH3+])c1ccc(Cl)cc1[O-]	104494095	574009490	/nfs/dbraw/zinc/00/94/90/574009490.db2.gz	IVWUTENCRDYDOK-SECBINFHSA-N	0	1	199.681	2.846	10	10		AFCEMN
CC[C@@H]([NH3+])c1cc(C)c(Cl)cc1[O-]	104513585	574022595	/nfs/dbraw/zinc/02/25/95/574022595.db2.gz	CWGNXUZKPIVIMS-SECBINFHSA-N	0	1	199.681	2.764	10	10		AFCEMN
CCC[C@@H]([NH3+])c1ccc(C)c(F)c1[O-]	104512442	574022928	/nfs/dbraw/zinc/02/29/28/574022928.db2.gz	NVSXATWNSLSYHQ-SECBINFHSA-N	0	1	197.253	2.640	10	10		AFCEMN
CC(C)c1cc([O-])c(C[NH3+])cc1Cl	214202346	571733514	/nfs/dbraw/zinc/73/35/14/571733514.db2.gz	PMPPWCSBLDLMEP-UHFFFAOYSA-N	0	1	199.681	2.628	10	10		AFCEMN
[O-]c1c([C@H]2CC[NH2+]2)ccc2ccccc12	238715321	572409552	/nfs/dbraw/zinc/40/95/52/572409552.db2.gz	FVSHICGKSZKAGZ-GFCCVEGCSA-N	0	1	199.253	2.580	10	10		AFCEMN
[O-]c1c([C@@H]2CC[NH2+]2)ccc2ccccc12	238715223	572410821	/nfs/dbraw/zinc/41/08/21/572410821.db2.gz	FVSHICGKSZKAGZ-LBPRGKRZSA-N	0	1	199.253	2.580	10	10		AFCEMN
CCCCc1ncc(CN=[N+]=[N-])[nH]1	238267536	572492536	/nfs/dbraw/zinc/49/25/36/572492536.db2.gz	SRPNDZLECBTGQJ-UHFFFAOYSA-N	0	1	179.227	2.563	10	10		AFCEMN
CN(CC(C)(C)C)c1ccc(N)cc1	45070793	572507563	/nfs/dbraw/zinc/50/75/63/572507563.db2.gz	LHJXVKSQOJJEDI-UHFFFAOYSA-N	0	1	192.306	2.751	10	10		AFCEMN
CC[C@@H]([NH3+])c1cc(Cl)c(C)cc1[O-]	71454593	572822893	/nfs/dbraw/zinc/82/28/93/572822893.db2.gz	QSAJEFXZAWHBBQ-SECBINFHSA-N	0	1	199.681	2.764	10	10		AFCEMN
CC[C@H]([NH3+])c1cc(Cl)c(C)cc1[O-]	71454592	572823689	/nfs/dbraw/zinc/82/36/89/572823689.db2.gz	QSAJEFXZAWHBBQ-VIFPVBQESA-N	0	1	199.681	2.764	10	10		AFCEMN
CC(C)N(c1ccc(N)cc1)C(C)C	114853446	573131777	/nfs/dbraw/zinc/13/17/77/573131777.db2.gz	JDFLIMZSDVQYRP-UHFFFAOYSA-N	0	1	192.306	2.892	10	10		AFCEMN
C[NH2+][C@@H](C)c1cc(C)c(Cl)cc1[O-]	238323616	573231671	/nfs/dbraw/zinc/23/16/71/573231671.db2.gz	MYRGVYOFBQKEFQ-ZETCQYMHSA-N	0	1	199.681	2.634	10	10		AFCEMN
C[NH2+][C@H](C)c1cc(Cl)c(C)cc1[O-]	238330410	573277180	/nfs/dbraw/zinc/27/71/80/573277180.db2.gz	PTCKJGMDMKMXRG-SSDOTTSWSA-N	0	1	199.681	2.634	10	10		AFCEMN
C[NH2+][C@@H](C)c1cc(Cl)c(C)cc1[O-]	238324709	573293638	/nfs/dbraw/zinc/29/36/38/573293638.db2.gz	PTCKJGMDMKMXRG-ZETCQYMHSA-N	0	1	199.681	2.634	10	10		AFCEMN
CC[C@H]([NH3+])c1c(Cl)ccc(C)c1[O-]	211737735	573403143	/nfs/dbraw/zinc/40/31/43/573403143.db2.gz	QQJDERYIDMDTJY-QMMMGPOBSA-N	0	1	199.681	2.764	10	10		AFCEMN
Cc1cc([O-])c(C(C)(C)[NH3+])cc1Cl	238465965	573649700	/nfs/dbraw/zinc/64/97/00/573649700.db2.gz	DZNMPRJJHZTUBU-UHFFFAOYSA-N	0	1	199.681	2.548	10	10		AFCEMN
Cc1c(Cl)ccc(C(C)(C)[NH3+])c1[O-]	238532702	573833664	/nfs/dbraw/zinc/83/36/64/573833664.db2.gz	FDIRJIQQBRNDNM-UHFFFAOYSA-N	0	1	199.681	2.548	10	10		AFCEMN
Cc1c(Cl)ccc([O-])c1C(C)(C)[NH3+]	215006071	573926227	/nfs/dbraw/zinc/92/62/27/573926227.db2.gz	NFDQRCUIDLCNIB-UHFFFAOYSA-N	0	1	199.681	2.548	10	10		AFCEMN
Cc1ccc([O-])c(C(C)(C)[NH3+])c1Cl	215006474	573929566	/nfs/dbraw/zinc/92/95/66/573929566.db2.gz	BDGPGUXNVRPUMM-UHFFFAOYSA-N	0	1	199.681	2.548	10	10		AFCEMN
CCC[C@H]([NH3+])c1ccc(Cl)cc1[O-]	104494092	574008776	/nfs/dbraw/zinc/00/87/76/574008776.db2.gz	IVWUTENCRDYDOK-VIFPVBQESA-N	0	1	199.681	2.846	10	10		AFCEMN
CCC[C@H]([NH3+])c1cc(C)c(F)cc1[O-]	757132437	582458652	/nfs/dbraw/zinc/45/86/52/582458652.db2.gz	GRFYVHLHRDGESS-JTQLQIEISA-N	0	1	197.253	2.640	10	10		AFCEMN
CCC[C@@H]([NH3+])c1cc(C)c(F)cc1[O-]	757132488	582458710	/nfs/dbraw/zinc/45/87/10/582458710.db2.gz	GRFYVHLHRDGESS-SNVBAGLBSA-N	0	1	197.253	2.640	10	10		AFCEMN
CC(C)[C@H](C)N(C)c1ccc(N)cc1	57562409	343337622	/nfs/dbraw/zinc/33/76/22/343337622.db2.gz	UBVMSDYZZQWPFL-JTQLQIEISA-N	0	1	192.306	2.750	10	10		AFCEMN
CC[N@@H+](C)[C@H](C)c1ccc(F)cc1[O-]	132542973	343900167	/nfs/dbraw/zinc/90/01/67/343900167.db2.gz	VWTYUHHBZHOFSX-MRVPVSSYSA-N	0	1	197.253	2.544	10	10		AFCEMN
CCCCN(CC)c1ccc(N)cc1	19396100	166886543	/nfs/dbraw/zinc/88/65/43/166886543.db2.gz	ZEJHGUFJUJLUQD-UHFFFAOYSA-N	0	1	192.306	2.895	10	10		AFCEMN
CCN(CC)c1ccc2c(c1)CCN2	32008328	167176694	/nfs/dbraw/zinc/17/66/94/167176694.db2.gz	MEHKVNYBBVXXHW-UHFFFAOYSA-N	0	1	190.290	2.501	10	10		AFCEMN
CCN(c1ccc(N)cc1)C(C)(C)C	58414546	167195811	/nfs/dbraw/zinc/19/58/11/167195811.db2.gz	ZCYKPJUQCJNWMM-UHFFFAOYSA-N	0	1	192.306	2.894	10	10		AFCEMN
CCC[C@@H]([NH3+])c1cc(C)cc(F)c1[O-]	306591821	345469215	/nfs/dbraw/zinc/46/92/15/345469215.db2.gz	VVDCBBZUQYINJN-SNVBAGLBSA-N	0	1	197.253	2.640	10	10		AFCEMN
CC(C)[C@@H](C)N(C)c1ccc(N)cc1	57562408	343337685	/nfs/dbraw/zinc/33/76/85/343337685.db2.gz	UBVMSDYZZQWPFL-SNVBAGLBSA-N	0	1	192.306	2.750	10	10		AFCEMN
C[C@H](c1cc(Cl)ccc1[O-])[NH+](C)C	132506424	343899454	/nfs/dbraw/zinc/89/94/54/343899454.db2.gz	KHLKALOMPSRSFS-SSDOTTSWSA-N	0	1	199.681	2.668	10	10		AFCEMN
C[C@@H](c1cc(Cl)ccc1[O-])[NH+](C)C	132506212	343899488	/nfs/dbraw/zinc/89/94/88/343899488.db2.gz	KHLKALOMPSRSFS-ZETCQYMHSA-N	0	1	199.681	2.668	10	10		AFCEMN
CC[N@@H+](C)[C@@H](C)c1ccc(F)cc1[O-]	132542730	343900160	/nfs/dbraw/zinc/90/01/60/343900160.db2.gz	VWTYUHHBZHOFSX-QMMMGPOBSA-N	0	1	197.253	2.544	10	10		AFCEMN
CCC[C@H]([NH3+])c1cc(C)cc(F)c1[O-]	306591820	345469287	/nfs/dbraw/zinc/46/92/87/345469287.db2.gz	VVDCBBZUQYINJN-JTQLQIEISA-N	0	1	197.253	2.640	10	10		AFCEMN
CC[C@@H]([NH2+]C)c1cc(Cl)ccc1[O-]	306786766	345613630	/nfs/dbraw/zinc/61/36/30/345613630.db2.gz	PNQFWBDGRGMQGE-SECBINFHSA-N	0	1	199.681	2.716	10	10		AFCEMN
CC[C@H]([NH2+]C)c1cc(Cl)ccc1[O-]	306786768	345613739	/nfs/dbraw/zinc/61/37/39/345613739.db2.gz	PNQFWBDGRGMQGE-VIFPVBQESA-N	0	1	199.681	2.716	10	10		AFCEMN
Cc1n[nH]c(CC(C)C)c1CN=[N+]=[N-]	409439155	346703083	/nfs/dbraw/zinc/70/30/83/346703083.db2.gz	HKIJVKWUZKBFQW-UHFFFAOYSA-N	0	1	193.254	2.727	10	10		AFCEMN
Cc1n[nH]c(C2CCC2)c1CN=[N+]=[N-]	409440719	346705375	/nfs/dbraw/zinc/70/53/75/346705375.db2.gz	OFMMEQFVAOWKQA-UHFFFAOYSA-N	0	1	191.238	2.796	10	10		AFCEMN
CCc1n[nH]c(C(C)C)c1CN=[N+]=[N-]	409441027	346705967	/nfs/dbraw/zinc/70/59/67/346705967.db2.gz	PHAMBQXTBLMYLX-UHFFFAOYSA-N	0	1	193.254	2.906	10	10		AFCEMN
CCc1n[nH]c(C2CC2)c1CN=[N+]=[N-]	409441085	346706038	/nfs/dbraw/zinc/70/60/38/346706038.db2.gz	QDLNTDJQSXYBBR-UHFFFAOYSA-N	0	1	191.238	2.660	10	10		AFCEMN
Cc1n[nH]c(C(C)C)c1CN=[N+]=[N-]	409442339	346707482	/nfs/dbraw/zinc/70/74/82/346707482.db2.gz	YYMKAUXJERGGTP-UHFFFAOYSA-N	0	1	179.227	2.652	10	10		AFCEMN
CCC[C@H]([NH3+])c1ccc(C)c(F)c1[O-]	211735329	573399553	/nfs/dbraw/zinc/39/95/53/573399553.db2.gz	NVSXATWNSLSYHQ-VIFPVBQESA-N	0	1	197.253	2.640	10	10		AFCEMN
Cc1cc([O-])c(C(C)(C)[NH3+])c(Cl)c1	215006403	573926900	/nfs/dbraw/zinc/92/69/00/573926900.db2.gz	PPAQZIVSFVUROL-UHFFFAOYSA-N	0	1	199.681	2.548	10	10		AFCEMN
CC[C@@H]([NH3+])c1c(Cl)ccc(C)c1[O-]	104513008	574023951	/nfs/dbraw/zinc/02/39/51/574023951.db2.gz	QQJDERYIDMDTJY-MRVPVSSYSA-N	0	1	199.681	2.764	10	10		AFCEMN