smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)CSc1nc([O-])c([C@H](C)CC)c(=O)[n-]1	ZINC000013453839	366468214	/nfs/dbraw/zinc/46/82/14/366468214.db2.gz	QSBGTECOVKMGPE-MRVPVSSYSA-N	-2	3	297.380	1.383	40	30		CDEBHL
CCN=C([S-])NN=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000001968921	364508815	/nfs/dbraw/zinc/50/88/15/364508815.db2.gz	RBMLXWGQAMURNK-WUXMJOGZSA-N	-2	3	268.298	1.530	40	30		CDEBHL
CCOc1ccc(C=Nn2cn[n-]c2=S)c([O-])c1	ZINC000021361365	171303469	/nfs/dbraw/zinc/30/34/69/171303469.db2.gz	KWZNAIPYCIJALK-AWNIVKPZSA-N	-2	3	264.310	1.927	40	30		CDEBHL
C[C@@H](SC1=CC(=O)c2c(O)ccc([O-])c2C1=O)C(=O)[O-]	ZINC000006442681	170201969	/nfs/dbraw/zinc/20/19/69/170201969.db2.gz	NKCCLIOPANGWKR-RXMQYKEDSA-N	-2	3	294.284	1.567	40	30		CDEBHL
N#Cc1c([O-])c2c(c([O-])c1C#N)C(=O)c1ccccc1C2=O	ZINC000004538739	303177758	/nfs/dbraw/zinc/17/77/58/303177758.db2.gz	XZPHNGYVABZCEK-UHFFFAOYSA-N	-2	3	290.234	1.617	40	30		CDEBHL
C[C@H](SC1=CC(=O)c2c(O)ccc([O-])c2C1=O)C(=O)[O-]	ZINC000001617043	355942317	/nfs/dbraw/zinc/94/23/17/355942317.db2.gz	NKCCLIOPANGWKR-YFKPBYRVSA-N	-2	3	294.284	1.567	40	30		CDEBHL
CC[C@H](C)[C@H](/N=C\c1c([O-])c(C)ncc1CO)C(=O)[O-]	ZINC000111474396	342281938	/nfs/dbraw/zinc/28/19/38/342281938.db2.gz	PCZJHAUMLMSSGY-SJJVNXLSSA-N	-2	3	280.324	1.506	40	30		CDEBHL
C=CCc1cc(C=N[O-])cc(OC)c1OCC(=O)[O-]	ZINC000408843226	363588261	/nfs/dbraw/zinc/58/82/61/363588261.db2.gz	FBEMMOIKBVSOQE-UHFFFAOYSA-N	-2	3	265.265	1.695	40	30		CDEBHL
CCCCCCCc1c([O-])nc(SCC(N)=O)[n-]c1=O	ZINC000002475351	355970867	/nfs/dbraw/zinc/97/08/67/355970867.db2.gz	WSIZZCBVBBBJSE-UHFFFAOYSA-N	-2	3	299.396	1.566	40	30		CDEBHL
CCN=C([S-])NN=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000001928323	364507473	/nfs/dbraw/zinc/50/74/73/364507473.db2.gz	YXYSITZHDDLMAS-AWNIVKPZSA-N	-2	3	298.324	1.538	40	30		CDEBHL
CCc1n[n-]c(=N/N=C/c2c([O-])ccc3ccccc32)n1N	ZINC000408720020	356109782	/nfs/dbraw/zinc/10/97/82/356109782.db2.gz	IVHDJUVCNQOVME-RQZCQDPDSA-N	-2	3	296.334	1.281	40	30		CDEBHL
O=C([O-])C(=O)C=C([O-])c1ccc2c(c1)OCCO2	ZINC000100487028	358830930	/nfs/dbraw/zinc/83/09/30/358830930.db2.gz	PXVGKLGOADHWIZ-TWGQIWQCSA-N	-2	3	250.206	1.167	40	30		CDEBHL
CN(CCC(=O)[O-])Cc1ccc2c(c1/C=N/[O-])OCO2	ZINC000095470425	358693967	/nfs/dbraw/zinc/69/39/67/358693967.db2.gz	SALRIKPVYBGPPF-MKMNVTDBSA-N	-2	3	280.280	1.130	40	30		CDEBHL
[N-]=[N+]=Nc1nonc1[N-]C[N-]c1nonc1N=[N+]=[N-]	ZINC000016136384	397767481	/nfs/dbraw/zinc/76/74/81/397767481.db2.gz	DFIDWEASQIOGRO-UHFFFAOYSA-N	-2	3	264.169	1.818	40	30		CDEBHL
O=C1c2ccccc2SC1=Cc1c([O-])[nH]c(=O)[n-]c1=O	ZINC000003098597	375538624	/nfs/dbraw/zinc/53/86/24/375538624.db2.gz	AYYWSMQOAFCLGA-UITAMQMPSA-N	-2	3	288.284	1.098	40	30		CDEBHL
COC(=O)C(C#N)=C([O-])c1nc(Cl)c(Cl)[n-]1	ZINC000255186917	364806803	/nfs/dbraw/zinc/80/68/03/364806803.db2.gz	ABBGFAFMLPOQCE-GSVOUGTGSA-N	-2	3	262.052	1.212	40	30		CDEBHL
COC(=O)C(C#N)=C([O-])c1nc(Cl)c(Cl)[n-]1	ZINC000255186918	523478362	/nfs/dbraw/zinc/47/83/62/523478362.db2.gz	ABBGFAFMLPOQCE-VKHMYHEASA-N	-2	3	262.052	1.212	40	30		CDEBHL
N#Cc1c([O-])[n-]c(=O)nc1-c1c([O-])ccc2ccccc21	ZINC000408718562	303177481	/nfs/dbraw/zinc/17/74/81/303177481.db2.gz	YVPDBGMCCFAQBL-UHFFFAOYSA-N	-3	3	279.255	1.873	40	30		CDEBHL
N#Cc1c(=O)n2c(nc1-c1ccc([O-])cc1[O-])SCC2	ZINC000014608393	359063476	/nfs/dbraw/zinc/06/34/76/359063476.db2.gz	USLYPEXBYPUEJO-UHFFFAOYSA-N	-2	3	287.300	1.299	40	30		CDEBHL
CCOC(=O)c1[n-]cnc1N=Nc1nc(C#N)c([O-])[nH]1	ZINC000017175508	356455304	/nfs/dbraw/zinc/45/53/04/356455304.db2.gz	DJPGDUSCMBLUKX-MSUUIHNZSA-N	-2	3	275.228	1.302	40	30		CDEBHL
CCOC(=O)c1nc[n-]c1N=Nc1nc(C#N)c([O-])[nH]1	ZINC000017175508	356455309	/nfs/dbraw/zinc/45/53/09/356455309.db2.gz	DJPGDUSCMBLUKX-MSUUIHNZSA-N	-2	3	275.228	1.302	40	30		CDEBHL
N#Cc1c(N)[n-]c(=O)c(C#N)c1-c1cccc([O-])c1	ZINC000006423798	303176885	/nfs/dbraw/zinc/17/68/85/303176885.db2.gz	GKVPCSYOCLRGGN-UHFFFAOYSA-N	-2	3	252.233	1.073	40	30		CDEBHL
COc1cc(CN=Nc2nnn[n-]2)cc(Cl)c1[O-]	ZINC000005720139	170132653	/nfs/dbraw/zinc/13/26/53/170132653.db2.gz	VGHWKNVMKJZFAA-NYYWCZLTSA-N	-2	3	268.664	1.013	40	30		CDEBHL
COc1cc(CN=Nc2nn[n-]n2)cc(Cl)c1[O-]	ZINC000005720139	170132654	/nfs/dbraw/zinc/13/26/54/170132654.db2.gz	VGHWKNVMKJZFAA-NYYWCZLTSA-N	-2	3	268.664	1.013	40	30		CDEBHL
C=CCNC(=O)CSc1nc([O-])c([C@@H](C)CC)c(=O)[n-]1	ZINC000013453844	366468967	/nfs/dbraw/zinc/46/89/67/366468967.db2.gz	QSBGTECOVKMGPE-QMMMGPOBSA-N	-2	3	297.380	1.383	40	30		CDEBHL
CCOc1ccc(C([O-])=CC(=O)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000100487036	358831003	/nfs/dbraw/zinc/83/10/03/358831003.db2.gz	HMMZEHHIJXUUOH-POHAHGRESA-N	-2	3	281.220	1.703	40	30		CDEBHL
CCOC(=O)c1[n-]cnc1N=Nc1nc(C#N)c([O-])[nH]1	ZINC000104269266	374257038	/nfs/dbraw/zinc/25/70/38/374257038.db2.gz	DJPGDUSCMBLUKX-WUKNDPDISA-N	-2	3	275.228	1.302	40	30		CDEBHL
CCOC(=O)c1nc[n-]c1N=Nc1nc(C#N)c([O-])[nH]1	ZINC000104269266	374257045	/nfs/dbraw/zinc/25/70/45/374257045.db2.gz	DJPGDUSCMBLUKX-WUKNDPDISA-N	-2	3	275.228	1.302	40	30		CDEBHL
C=CCNC(=O)CSc1nc([O-])c(CC(C)C)c(=O)[n-]1	ZINC000013453788	391182269	/nfs/dbraw/zinc/18/22/69/391182269.db2.gz	CLDAVPZPQJMREH-UHFFFAOYSA-N	-2	3	297.380	1.068	40	30		CDEBHL
COc1cc(/C=N/[O-])cc(Cl)c1OCC(=O)[O-]	ZINC000013747261	391191713	/nfs/dbraw/zinc/19/17/13/391191713.db2.gz	GJPKODARFDFMPW-UUILKARUSA-N	-2	3	259.645	1.620	40	30		CDEBHL