smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cc([O-])c(Br)cc1C(=O)[O-]	ZINC000263623660	181091867	/nfs/dbraw/zinc/09/18/67/181091867.db2.gz	JKMNJTLOGSBHBA-UHFFFAOYSA-N	-2	0	242.028	1.725	50	30		BDEARL
N#Cc1c(O)cc(Br)cc1C(=O)[O-]	ZINC000263624357	187331837	/nfs/dbraw/zinc/33/18/37/187331837.db2.gz	PRJYZDIFXRPCRL-UHFFFAOYSA-N	-2	0	242.028	1.725	50	30		BDEARL
O=C([O-])C(O)=CC(=O)c1ccc(F)cc1	ZINC000003605214	187245838	/nfs/dbraw/zinc/24/58/38/187245838.db2.gz	UMALHHQFQYHFMX-UITAMQMPSA-N	-2	0	210.160	1.535	50	30		BDEARL
Cc1c(Br)c([O-])[n-]c(=O)c1C#N	ZINC000217043321	188008376	/nfs/dbraw/zinc/00/83/76/188008376.db2.gz	HRGDBBDXSFWHRX-UHFFFAOYSA-N	-2	0	229.033	1.023	50	30		BDEARL
N#Cc1cc(C(=O)[O-])cc(Br)c1[O-]	ZINC000263623081	181084918	/nfs/dbraw/zinc/08/49/18/181084918.db2.gz	DMDUIGDLZNFMDI-UHFFFAOYSA-N	-2	0	242.028	1.725	50	30		BDEARL
N#Cc1cc(C(=O)c2ccccc2[O-])c[n-]c1=O	ZINC000100926106	181084426	/nfs/dbraw/zinc/08/44/26/181084426.db2.gz	CAWDULUPTBWGMY-UHFFFAOYSA-N	-2	0	240.218	1.183	50	30		BDEARL
N#Cc1cc(C(=O)[O-])cc([O-])c1Br	ZINC000263625264	181084852	/nfs/dbraw/zinc/08/48/52/181084852.db2.gz	YEGHYFIPWBQPQE-UHFFFAOYSA-N	-2	0	242.028	1.725	50	30		BDEARL
N#Cc1c([O-])[n-]c(=O)cc1C(F)(F)F	ZINC000012336283	181073054	/nfs/dbraw/zinc/07/30/54/181073054.db2.gz	JRLZWXISQMMITA-UHFFFAOYSA-N	-2	0	204.107	1.383	50	30		BDEARL
N#Cc1cc([O-])c(Br)c(C(=O)[O-])c1	ZINC000263624798	181091991	/nfs/dbraw/zinc/09/19/91/181091991.db2.gz	UILJVJYFZQGAPZ-UHFFFAOYSA-N	-2	0	242.028	1.725	50	30		BDEARL
CC(=NN=C(C)C(Cl)=N[O-])C(Cl)=N[O-]	ZINC000252620664	364167678	/nfs/dbraw/zinc/16/76/78/364167678.db2.gz	MJGUZPNGYDQOOD-UHFFFAOYSA-N	-2	0	239.062	1.876	50	30		BDEARL
CSc1[n-]c(=O)c(C(=O)[O-])cc1C#N	ZINC000008664888	370346887	/nfs/dbraw/zinc/34/68/87/370346887.db2.gz	DHWIFHCOMJIINQ-UHFFFAOYSA-N	-2	0	210.214	1.079	50	30		BDEARL
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1N1CCCCC1	ZINC000000000104	1024376018	/nfs/dbraw/zinc/37/60/18/1024376018.db2.gz	VCVQSRCYSKKPBA-GFCCVEGCSA-N	-2	0	248.326	1.686	50	30	in-man	BDEARL
C=CCOc1ccccc1P(=O)([O-])[O-]	ZINC000009183698	388421887	/nfs/dbraw/zinc/42/18/87/388421887.db2.gz	NZIDPRXYQCDDEL-UHFFFAOYSA-N	-2	0	214.157	1.054	50	30		BDEARL
N#Cc1c([O-])[n-]c(=O)c(C#N)c1-c1ccncc1	ZINC000071773912	384673425	/nfs/dbraw/zinc/67/34/25/384673425.db2.gz	OIWINFGQLRCHGI-UHFFFAOYSA-N	-2	0	238.206	1.298	50	30		BDEARL
O=C([O-])C(=O)C=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000103604208	387475816	/nfs/dbraw/zinc/47/58/16/387475816.db2.gz	LIZDEJWWVYPVED-YVMONPNESA-N	-2	0	237.167	1.147	50	30		BDEARL
COc1cccc(-c2nc(=O)[n-]c([O-])c2C#N)c1	ZINC000670425459	487476197	/nfs/dbraw/zinc/47/61/97/487476197.db2.gz	DWCUKGVZTPVDKZ-UHFFFAOYSA-N	-2	0	243.222	1.023	50	30		BDEARL
N#Cc1c(=O)[n-]c([O-])cc1-c1ccncc1	ZINC000006494069	181073013	/nfs/dbraw/zinc/07/30/13/181073013.db2.gz	SHSJAEZNDFPADM-UHFFFAOYSA-N	-2	0	213.196	1.014	50	30		BDEARL
C=C(C)CCO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008215654	384195666	/nfs/dbraw/zinc/19/56/66/384195666.db2.gz	NUHSROFQTUXZQQ-UHFFFAOYSA-N	-2	0	246.092	1.179	50	30	endogenous,in-man	BDEARL
O=C([O-])c1cc(Cl)cc2c1NC(=O)C2=N[O-]	ZINC000242592203	526345970	/nfs/dbraw/zinc/34/59/70/526345970.db2.gz	OMGJFJCTVNQMSJ-UHFFFAOYSA-N	-2	0	240.602	1.169	50	30		BDEARL
N#Cc1c([O-])[n-]c(=O)c(C#N)c1-c1cccnc1	ZINC000071773914	384672545	/nfs/dbraw/zinc/67/25/45/384672545.db2.gz	KEWHOKNHSUWOER-UHFFFAOYSA-N	-2	0	238.206	1.298	50	30		BDEARL
C=C(C)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000004956098	386792371	/nfs/dbraw/zinc/79/23/71/386792371.db2.gz	NVOBVSWSDYFEMR-UHFFFAOYSA-N	-2	0	249.222	1.598	50	30		BDEARL
O=[N+]([O-])c1cc(Cl)cc(/C=N/[O-])c1[O-]	ZINC000070461123	384110588	/nfs/dbraw/zinc/11/05/88/384110588.db2.gz	GLMWUTMBVIUXGO-YCRREMRBSA-N	-2	0	216.580	1.762	50	30		BDEARL
O=C([O-])CCCC(CCCC(=O)[O-])=NO	ZINC000004828816	385006274	/nfs/dbraw/zinc/00/62/74/385006274.db2.gz	AFCXHQLHGPUFQW-UHFFFAOYSA-N	-2	0	217.221	1.326	50	30		BDEARL
CC1(C)CCc2c(c(C#N)c([O-])[n-]c2=O)C1	ZINC000091690685	167943972	/nfs/dbraw/zinc/94/39/72/167943972.db2.gz	HMAQVGUVSOKPSH-UHFFFAOYSA-N	-2	0	218.256	1.467	50	30		BDEARL
N#C[N-]C(=S)SCSC(=S)[N-]C#N	ZINC000004268797	181026779	/nfs/dbraw/zinc/02/67/79/181026779.db2.gz	FFWVGEMTNZEOSO-UHFFFAOYSA-N	-2	0	248.383	1.944	50	30		BDEARL
N#Cc1c([O-])[n-]c(=O)c(C#N)c1-c1ccccc1	ZINC000015442084	181078206	/nfs/dbraw/zinc/07/82/06/181078206.db2.gz	RGBNBNLDRGBEKC-UHFFFAOYSA-N	-2	0	237.218	1.491	50	30		BDEARL
N#CCc1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000216701108	181048168	/nfs/dbraw/zinc/04/81/68/181048168.db2.gz	YBMCIMFPZISSIU-UHFFFAOYSA-N	-2	0	205.169	1.149	50	30		BDEARL
N#Cc1c(Br)cc([O-])cc1C(=O)[O-]	ZINC000263624179	181072508	/nfs/dbraw/zinc/07/25/08/181072508.db2.gz	OCNOTJKZBYDNDC-UHFFFAOYSA-N	-2	0	242.028	1.725	50	30		BDEARL
N#Cc1cc(Br)c([O-])cc1C(=O)[O-]	ZINC000263625223	181082061	/nfs/dbraw/zinc/08/20/61/181082061.db2.gz	XVEVWHWCDCHDRK-UHFFFAOYSA-N	-2	0	242.028	1.725	50	30		BDEARL