smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)Cc1cc(O)c([O-])c(C=O)c1	6625023	343015527	/nfs/dbraw/zinc/01/55/27/343015527.db2.gz	RCAZDDDZXFGQBR-UHFFFAOYSA-N	-1	3	195.218	0.972	40	10		ACCBHM
C[NH2+]Cc1cc(C(=O)[O-])ccc1[O-]	96530255	168016666	/nfs/dbraw/zinc/01/66/66/168016666.db2.gz	LETRLSNKEUGTKJ-UHFFFAOYSA-N	-1	3	181.191	0.810	40	10		ACCBHM
COC(=O)c1cn[n-]c1N=NN(C)C	18206666	168126213	/nfs/dbraw/zinc/12/62/13/168126213.db2.gz	QIMZCVYXURKFJA-ZHACJKMWSA-N	-1	3	197.198	0.757	40	10		ACCBHM
COC(=O)c1c[n-]nc1N=NN(C)C	18206666	168126214	/nfs/dbraw/zinc/12/62/14/168126214.db2.gz	QIMZCVYXURKFJA-ZHACJKMWSA-N	-1	3	197.198	0.757	40	10		ACCBHM
COC(=O)c1cn[n-]c1N=NN(C)C	104094657	168126878	/nfs/dbraw/zinc/12/68/78/168126878.db2.gz	QIMZCVYXURKFJA-KHPPLWFESA-N	-1	3	197.198	0.757	40	10		ACCBHM
COC(=O)c1c[n-]nc1N=NN(C)C	104094657	168126880	/nfs/dbraw/zinc/12/68/80/168126880.db2.gz	QIMZCVYXURKFJA-KHPPLWFESA-N	-1	3	197.198	0.757	40	10		ACCBHM
COc1cc([O-])c(CNN)c(OC)c1	104560927	168238103	/nfs/dbraw/zinc/23/81/03/168238103.db2.gz	SQGYTXATOGDLTL-UHFFFAOYSA-N	-1	3	198.222	0.373	40	10		ACCBHM
COc1ccc([C@@H](C)NN)c([O-])c1	104572258	168257198	/nfs/dbraw/zinc/25/71/98/168257198.db2.gz	BLCJUIYHEYZGGK-ZCFIWIBFSA-N	-1	3	182.223	0.925	40	10		ACCBHM
COc1ccc([C@@H]([NH3+])C(=O)[O-])c([O-])c1	82909846	168258569	/nfs/dbraw/zinc/25/85/69/168258569.db2.gz	JXYQAMXHPSCSGC-MRVPVSSYSA-N	-1	3	197.190	0.485	40	10		ACCBHM
COc1ccc([C@H]([NH3+])C(=O)[O-])c([O-])c1	72191124	168260107	/nfs/dbraw/zinc/26/01/07/168260107.db2.gz	JXYQAMXHPSCSGC-QMMMGPOBSA-N	-1	3	197.190	0.485	40	10		ACCBHM
COc1ccc([C@H](C)NN)c([O-])c1	104572253	168260125	/nfs/dbraw/zinc/26/01/25/168260125.db2.gz	BLCJUIYHEYZGGK-LURJTMIESA-N	-1	3	182.223	0.925	40	10		ACCBHM
C[C@@H](NN)c1ccc(O)cc1[O-]	199535303	168382935	/nfs/dbraw/zinc/38/29/35/168382935.db2.gz	SJKJCBZTFNWJED-RXMQYKEDSA-N	-1	3	168.196	0.622	40	10		ACCBHM
C[C@@H](NN)c1c([O-])cccc1O	104571302	168384266	/nfs/dbraw/zinc/38/42/66/168384266.db2.gz	HRRKGCQYLUKQGG-RXMQYKEDSA-N	-1	3	168.196	0.622	40	10		ACCBHM
C[C@@H](NN)c1ccccc1[O-]	19387047	168384711	/nfs/dbraw/zinc/38/47/11/168384711.db2.gz	JRLBZFUVPUDAIB-ZCFIWIBFSA-N	-1	3	152.197	0.917	40	10		ACCBHM
[NH3+][C@@H](C(=O)[O-])c1ccc(O)cc1[O-]	82875459	169241706	/nfs/dbraw/zinc/24/17/06/169241706.db2.gz	WHCPMOJDSBYNAN-SSDOTTSWSA-N	-1	3	183.163	0.182	40	10		ACCBHM
N[C@@H](C(=O)[O-])c1ccc(O)c(O)c1	2018403	169241849	/nfs/dbraw/zinc/24/18/49/169241849.db2.gz	ZBWTWPZGSGMRTG-SSDOTTSWSA-N	-1	3	183.163	0.182	40	10	in-vitro	ACCBHM
[NH3+][C@@H](CC(=O)[O-])c1cc(O)ccc1[O-]	44197166	169242812	/nfs/dbraw/zinc/24/28/12/169242812.db2.gz	PFOZQXQJMPCGIB-ZETCQYMHSA-N	-1	3	197.190	0.572	40	10		ACCBHM
[NH3+][C@@H](CC(=O)[O-])c1cccc(O)c1[O-]	44197159	169243665	/nfs/dbraw/zinc/24/36/65/169243665.db2.gz	VSRNZQGKXGMPGF-LURJTMIESA-N	-1	3	197.190	0.572	40	10		ACCBHM
N[C@H](C(=O)[O-])c1ccc(O)c(O)c1	2018402	169262034	/nfs/dbraw/zinc/26/20/34/169262034.db2.gz	ZBWTWPZGSGMRTG-ZETCQYMHSA-N	-1	3	183.163	0.182	40	10	in-vitro	ACCBHM
[NH3+][C@H](C(=O)[O-])c1cc(O)ccc1[O-]	72191049	169262367	/nfs/dbraw/zinc/26/23/67/169262367.db2.gz	YJVLTUAAYZRZML-ZETCQYMHSA-N	-1	3	183.163	0.182	40	10		ACCBHM
N[C@H](C(=O)[O-])c1cc(O)ccc1O	72191049	169262369	/nfs/dbraw/zinc/26/23/69/169262369.db2.gz	YJVLTUAAYZRZML-ZETCQYMHSA-N	-1	3	183.163	0.182	40	10		ACCBHM
[NH3+][C@H](C(=O)[O-])c1ccc(O)cc1[O-]	72191050	169262445	/nfs/dbraw/zinc/26/24/45/169262445.db2.gz	WHCPMOJDSBYNAN-ZETCQYMHSA-N	-1	3	183.163	0.182	40	10		ACCBHM
[NH3+][C@H](CC(=O)[O-])c1cc(O)ccc1[O-]	2586186	169263674	/nfs/dbraw/zinc/26/36/74/169263674.db2.gz	PFOZQXQJMPCGIB-SSDOTTSWSA-N	-1	3	197.190	0.572	40	10		ACCBHM
[NH3+][C@H](CC(=O)[O-])c1cccc(O)c1[O-]	2586185	169264093	/nfs/dbraw/zinc/26/40/93/169264093.db2.gz	VSRNZQGKXGMPGF-ZCFIWIBFSA-N	-1	3	197.190	0.572	40	10		ACCBHM
Nc1cc(C=O)cc(O)c1[O-]	143999051	169284622	/nfs/dbraw/zinc/28/46/22/169284622.db2.gz	JVGAEQVTLUTMDG-UHFFFAOYSA-N	-1	3	153.137	0.493	40	10		ACCBHM
O=C1NCCc2cc([O-])c(O)cc21	85948210	169387767	/nfs/dbraw/zinc/38/77/67/169387767.db2.gz	CSYZCWLVFOWQRK-UHFFFAOYSA-N	-1	3	179.175	0.384	40	10		ACCBHM
O=C(OCCO)c1ccc([O-])c(O)c1	1747221	171162688	/nfs/dbraw/zinc/16/26/88/171162688.db2.gz	FPUXYDAACHRKET-UHFFFAOYSA-N	-1	3	198.174	0.247	40	10		ACCBHM
NC(=O)c1cccc(O)c1[O-]	6524996	171215348	/nfs/dbraw/zinc/21/53/48/171215348.db2.gz	QCIDBNKTKNBPKM-UHFFFAOYSA-N	-1	3	153.137	0.197	40	10	in-vivo	ACCBHM
COc1cc(C(=O)[O-])cc(C[NH3+])c1[O-]	225722358	325629772	/nfs/dbraw/zinc/62/97/72/325629772.db2.gz	LPLSTCHDWBKWHT-UHFFFAOYSA-N	-1	3	197.190	0.558	40	10		ACCBHM
[NH3+]Cc1cc(C(=O)[O-])cc(O)c1[O-]	225722401	325629819	/nfs/dbraw/zinc/62/98/19/325629819.db2.gz	QKUUMJBZLPQTPQ-UHFFFAOYSA-N	-1	3	183.163	0.255	40	10		ACCBHM
C[C@H]1NC(=O)[N-]C(=O)C1=S	2044456	342969339	/nfs/dbraw/zinc/96/93/39/342969339.db2.gz	LSQMQHRHCMXGGO-UWTATZPHSA-N	-1	3	158.182	0.425	40	10		ACCBHM
C[C@H](NN)c1ccccc1[O-]	19387049	343054013	/nfs/dbraw/zinc/05/40/13/343054013.db2.gz	JRLBZFUVPUDAIB-LURJTMIESA-N	-1	3	152.197	0.917	40	10		ACCBHM
COC(=O)[C@H](N)c1cc(F)ccc1[O-]	95639709	343685038	/nfs/dbraw/zinc/68/50/38/343685038.db2.gz	KMBZYMGHDIILST-MRVPVSSYSA-N	-1	3	199.181	0.704	40	10		ACCBHM
CN(C)N=Nc1c[nH]c(=O)[n-]c1=O	104126515	343728991	/nfs/dbraw/zinc/72/89/91/343728991.db2.gz	ISRASIOMFZFEBJ-KTKRTIGZSA-N	-1	3	183.171	0.448	40	10		ACCBHM
CC[C@@H](NN)c1c([O-])cc(O)cc1O	104557776	343732304	/nfs/dbraw/zinc/73/23/04/343732304.db2.gz	OLWXPIJISIVRJG-ZCFIWIBFSA-N	-1	3	198.222	0.718	40	10		ACCBHM
CC[C@H](NN)c1c([O-])cc(O)cc1O	104557773	343732334	/nfs/dbraw/zinc/73/23/34/343732334.db2.gz	OLWXPIJISIVRJG-LURJTMIESA-N	-1	3	198.222	0.718	40	10		ACCBHM
C[C@H](NN)c1c([O-])cccc1O	104571299	343732922	/nfs/dbraw/zinc/73/29/22/343732922.db2.gz	HRRKGCQYLUKQGG-YFKPBYRVSA-N	-1	3	168.196	0.622	40	10		ACCBHM
C[C@H](NN)c1ccc(O)cc1[O-]	199535288	344361177	/nfs/dbraw/zinc/36/11/77/344361177.db2.gz	SJKJCBZTFNWJED-YFKPBYRVSA-N	-1	3	168.196	0.622	40	10		ACCBHM
c1nnc(N=Nc2n[nH+]c[n-]2)[n-]1	5045644	351336629	/nfs/dbraw/zinc/33/66/29/351336629.db2.gz	SXJKGEUJDQCWEV-QXMHVHEDSA-N	-1	3	164.132	0.338	40	10		ACCBHM
N#[N+]c1c(-c2ccccc2)[n-][n-]c1=O	5051954	351337979	/nfs/dbraw/zinc/33/79/79/351337979.db2.gz	VFABPXVWPLQVJX-UHFFFAOYSA-N	-1	3	186.174	0.191	40	10		ACCBHM
[O-]c1cc2nc[nH]c2cc1O	34498924	351441674	/nfs/dbraw/zinc/44/16/74/351441674.db2.gz	YBMUVGQKRPSJLS-UHFFFAOYSA-N	-1	3	150.137	0.974	40	10		ACCBHM
CN(C)Cc1cc(C=O)cc(N)c1[O-]	225721602	351798840	/nfs/dbraw/zinc/79/88/40/351798840.db2.gz	HFWYYJCEEBWPEB-UHFFFAOYSA-N	-1	3	194.234	0.849	40	10		ACCBHM