smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+](C)(C)S(=O)(=O)[N-]S(=O)(=O)Cl	ZINC000104554195	717147776	/nfs/dbraw/zinc/14/77/76/717147776.db2.gz	FJFBXJSJUNKTNX-UHFFFAOYSA-N	0	0	237.710	-0.989	10	70		BBIERN
NS(=O)(=O)N1CCC(Cn2cccn2)CC1	ZINC000159417037	384329164	/nfs/dbraw/zinc/32/91/64/384329164.db2.gz	HCYUTBHTKHHKBK-UHFFFAOYSA-N	0	0	244.320	-0.201	10	70		BBIERN
CCCNC(=O)CNC(=O)c1cc[nH]c(=O)c1	ZINC000159476620	169226620	/nfs/dbraw/zinc/22/66/20/169226620.db2.gz	ZCRNZFMXZQINBG-UHFFFAOYSA-N	0	0	237.259	-0.369	10	70		BBIERN
CCOC(=O)[C@H](N)C(=O)N[C@@H](C)C1CC1	ZINC000160058043	353124161	/nfs/dbraw/zinc/12/41/61/353124161.db2.gz	ROFMELGAVKEVAN-POYBYMJQSA-N	0	0	214.265	-0.209	10	70		BBIERN
CCOC(=O)[C@@H](N)C(=O)N[C@@H](C)C1CC1	ZINC000160058153	353124253	/nfs/dbraw/zinc/12/42/53/353124253.db2.gz	ROFMELGAVKEVAN-XPUUQOCRSA-N	0	0	214.265	-0.209	10	70		BBIERN
CCOC(=O)[C@H](N)C(=O)N[C@H](C)C1CC1	ZINC000160058291	353124092	/nfs/dbraw/zinc/12/40/92/353124092.db2.gz	ROFMELGAVKEVAN-HTRCEHHLSA-N	0	0	214.265	-0.209	10	70		BBIERN
CCOC(=O)[C@@H](N)C(=O)N[C@H](C)C1CC1	ZINC000160058417	353124129	/nfs/dbraw/zinc/12/41/29/353124129.db2.gz	ROFMELGAVKEVAN-SVRRBLITSA-N	0	0	214.265	-0.209	10	70		BBIERN
CCOC(=O)[C@H](N)C(=O)N[C@@H]1C[C@@H]1C	ZINC000160092097	353135245	/nfs/dbraw/zinc/13/52/45/353135245.db2.gz	RROLJBPTOFFZDY-RRKCRQDMSA-N	0	0	200.238	-0.599	10	70		BBIERN
CCOC(=O)[C@H](N)C(=O)N[C@H]1C[C@@H]1C	ZINC000160092376	353135956	/nfs/dbraw/zinc/13/59/56/353135956.db2.gz	RROLJBPTOFFZDY-LYFYHCNISA-N	0	0	200.238	-0.599	10	70		BBIERN
CC[C@@H](CCO)NC(=O)[C@H]1CNC(=O)C1	ZINC000160125969	345803159	/nfs/dbraw/zinc/80/31/59/345803159.db2.gz	FKRXAWQVQKGRKB-SFYZADRCSA-N	0	0	214.265	-0.600	10	70		BBIERN
CC[C@H](CCO)NC(=O)[C@H]1CNC(=O)C1	ZINC000160126089	361299851	/nfs/dbraw/zinc/29/98/51/361299851.db2.gz	FKRXAWQVQKGRKB-HTQZYQBOSA-N	0	0	214.265	-0.600	10	70		BBIERN
CC[C@@H](CCO)NC(=O)[C@@H]1CNC(=O)C1	ZINC000160126215	361300301	/nfs/dbraw/zinc/30/03/01/361300301.db2.gz	FKRXAWQVQKGRKB-YUMQZZPRSA-N	0	0	214.265	-0.600	10	70		BBIERN
CC[C@H](CCO)NC(=O)[C@@H]1CNC(=O)C1	ZINC000160126343	345802890	/nfs/dbraw/zinc/80/28/90/345802890.db2.gz	FKRXAWQVQKGRKB-JGVFFNPUSA-N	0	0	214.265	-0.600	10	70		BBIERN
CCc1nnc(CN2CCOC[C@@H]2C(N)=O)[nH]1	ZINC000160228995	384666903	/nfs/dbraw/zinc/66/69/03/384666903.db2.gz	ZUOKQEJZQAJUDW-SSDOTTSWSA-N	0	0	239.279	-0.947	10	70		BBIERN
CCc1nnc(CN2CCOC[C@H]2C(N)=O)[nH]1	ZINC000160229112	384667003	/nfs/dbraw/zinc/66/70/03/384667003.db2.gz	ZUOKQEJZQAJUDW-ZETCQYMHSA-N	0	0	239.279	-0.947	10	70		BBIERN
CCc1nn(C)cc1CNC(=S)NN	ZINC000160252520	355760407	/nfs/dbraw/zinc/76/04/07/355760407.db2.gz	OBQOLPPKNQTCTA-UHFFFAOYSA-N	0	0	213.310	-0.180	10	70		BBIERN
C[C@@H](NC(=O)[C@H]1CNC(=O)C1)[C@H](C)CO	ZINC000160270431	176710247	/nfs/dbraw/zinc/71/02/47/176710247.db2.gz	XDAQDQZSQZTADG-BWZBUEFSSA-N	0	0	214.265	-0.744	10	70		BBIERN
C[C@H](CO)[C@H](C)NC(=O)[C@H]1CNC(=O)C1	ZINC000160270632	388056758	/nfs/dbraw/zinc/05/67/58/388056758.db2.gz	XDAQDQZSQZTADG-GJMOJQLCSA-N	0	0	214.265	-0.744	10	70		BBIERN
CCN(CCCO)C(=O)[C@H]1CNC(=O)C1	ZINC000160309206	538884096	/nfs/dbraw/zinc/88/40/96/538884096.db2.gz	RLCZXIVISYILEA-MRVPVSSYSA-N	0	0	214.265	-0.647	10	70		BBIERN
CCN(CCCO)C(=O)[C@@H]1CNC(=O)C1	ZINC000160309331	538884220	/nfs/dbraw/zinc/88/42/20/538884220.db2.gz	RLCZXIVISYILEA-QMMMGPOBSA-N	0	0	214.265	-0.647	10	70		BBIERN
CCCNS(=O)(=O)NCC1CC(O)C1	ZINC000160708092	357185155	/nfs/dbraw/zinc/18/51/55/357185155.db2.gz	USECKSRARYKOMP-UHFFFAOYSA-N	0	0	222.310	-0.409	10	70		BBIERN
CN(CC1CC(O)C1)S(=O)(=O)NC1CC1	ZINC000160708979	323103788	/nfs/dbraw/zinc/10/37/88/323103788.db2.gz	XAXJRFSVAFNXKP-UHFFFAOYSA-N	0	0	234.321	-0.314	10	70		BBIERN
CC(C)NS(=O)(=O)NCc1cn[nH]c1	ZINC000160770257	362228501	/nfs/dbraw/zinc/22/85/01/362228501.db2.gz	DUKALBAPNJXNLV-UHFFFAOYSA-N	0	0	218.282	-0.258	10	70		BBIERN
CC(C)(CCO)NC(=O)[C@H]1CNC(=O)C1	ZINC000160776148	361326329	/nfs/dbraw/zinc/32/63/29/361326329.db2.gz	MFOTVTHCFPMFNV-SSDOTTSWSA-N	0	0	214.265	-0.600	10	70		BBIERN
CC(C)(CCO)NC(=O)[C@@H]1CNC(=O)C1	ZINC000160776285	133510261	/nfs/dbraw/zinc/51/02/61/133510261.db2.gz	MFOTVTHCFPMFNV-ZETCQYMHSA-N	0	0	214.265	-0.600	10	70		BBIERN
C[C@H](O)C(C)(C)NC(=O)[C@H]1CNC(=O)C1	ZINC000161331453	346169066	/nfs/dbraw/zinc/16/90/66/346169066.db2.gz	SGLDOGDDCBTVDH-NKWVEPMBSA-N	0	0	214.265	-0.602	10	70		BBIERN
C[C@@H](O)C(C)(C)NC(=O)[C@H]1CNC(=O)C1	ZINC000161331593	133513321	/nfs/dbraw/zinc/51/33/21/133513321.db2.gz	SGLDOGDDCBTVDH-RNFRBKRXSA-N	0	0	214.265	-0.602	10	70		BBIERN
C[C@H](O)C(C)(C)NC(=O)[C@@H]1CNC(=O)C1	ZINC000161331719	133513266	/nfs/dbraw/zinc/51/32/66/133513266.db2.gz	SGLDOGDDCBTVDH-BQBZGAKWSA-N	0	0	214.265	-0.602	10	70		BBIERN
C[C@@H](O)C(C)(C)NC(=O)[C@@H]1CNC(=O)C1	ZINC000161331837	346169165	/nfs/dbraw/zinc/16/91/65/346169165.db2.gz	SGLDOGDDCBTVDH-RQJHMYQMSA-N	0	0	214.265	-0.602	10	70		BBIERN
COC[C@H](C)C(=O)NCC[C@H](O)COC	ZINC000161469302	323526284	/nfs/dbraw/zinc/52/62/84/323526284.db2.gz	CHGVRIYSMNOLRC-IUCAKERBSA-N	0	0	219.281	-0.218	10	70		BBIERN
COC[C@@H](C)C(=O)NCC[C@H](O)COC	ZINC000161469397	387222535	/nfs/dbraw/zinc/22/25/35/387222535.db2.gz	CHGVRIYSMNOLRC-BDAKNGLRSA-N	0	0	219.281	-0.218	10	70		BBIERN
COC[C@H](O)CCNC(=O)[C@@H](C)COC	ZINC000161469505	323526410	/nfs/dbraw/zinc/52/64/10/323526410.db2.gz	CHGVRIYSMNOLRC-DTWKUNHWSA-N	0	0	219.281	-0.218	10	70		BBIERN
COC[C@@H](C)C(=O)NCC[C@@H](O)COC	ZINC000161469597	323076001	/nfs/dbraw/zinc/07/60/01/323076001.db2.gz	CHGVRIYSMNOLRC-RKDXNWHRSA-N	0	0	219.281	-0.218	10	70		BBIERN
c1ccc([SiH2][SiH2]c2ccccc2)cc1	ZINC000205360333	343625411	/nfs/dbraw/zinc/62/54/11/343625411.db2.gz	QFXXGTZVYQQGFZ-UHFFFAOYSA-N	0	0	214.416	-0.110	10	70		BBIERN
O=C(NCC(F)F)c1ccc(=O)[nH]n1	ZINC000217716042	357266553	/nfs/dbraw/zinc/26/65/53/357266553.db2.gz	HFLWCXCHSRXZBO-UHFFFAOYSA-N	0	0	203.148	-0.235	10	70		BBIERN