smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(C(=O)[O-])cc2)c1=O	ZINC000252460723	569286715	/nfs/dbraw/zinc/28/67/15/569286715.db2.gz	HRTOMKVDBVBEIR-UHFFFAOYSA-N	-2	0	412.387	1.551	50	30		HDEARL
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000100507118	559212189	/nfs/dbraw/zinc/21/21/89/559212189.db2.gz	BFMFFUUIJDKFMW-KEYYUXOJSA-N	-2	0	402.362	1.182	50	30		HDEARL
COCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCOC	ZINC000097944404	558950998	/nfs/dbraw/zinc/95/09/98/558950998.db2.gz	IKUFEGYKEOHXNH-UHFFFAOYSA-N	-2	0	404.254	1.893	50	30		HDEARL
O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(S(=O)(=O)[O-])cc1	ZINC000109564270	569363499	/nfs/dbraw/zinc/36/34/99/569363499.db2.gz	BRRCTYIIDDWBOG-VLGSPTGOSA-N	-2	0	408.413	1.592	50	30		HDEARL
Cc1ncc(COP(=O)([O-])[O-])c(/C=N/NC(=S)NCc2ccco2)c1O	ZINC000009944295	571291118	/nfs/dbraw/zinc/29/11/18/571291118.db2.gz	IOGIFACKSKXVGD-REZTVBANSA-N	-2	0	400.353	1.296	50	30		HDEARL
O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccccc1	ZINC000017145567	526960482	/nfs/dbraw/zinc/96/04/82/526960482.db2.gz	AISAHCWGHHGKRJ-FBMGVBCBSA-N	-2	0	408.413	1.592	50	30		HDEARL
Cn1c2ccccc2c2nnc([N-]N=C3c4ccccc4N(CC(=O)[O-])C3=O)nc21	ZINC000252598960	559278462	/nfs/dbraw/zinc/27/84/62/559278462.db2.gz	DFMKROFEVPVULS-UHFFFAOYSA-N	-2	0	401.386	1.764	50	30		HDEARL
O=[N+]([O-])c1ccc(NN=Cc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1	ZINC000022058240	527360096	/nfs/dbraw/zinc/36/00/96/527360096.db2.gz	JUALIKZKOPFCOP-RIYZIHGNSA-N	-2	0	401.378	1.534	50	30		HDEARL
O=C1c2cc(S(=O)(=O)[O-])ccc2N/C1=C1\Nc2ccc(S(=O)(=O)[O-])cc2C1=O	ZINC000004416133	557553228	/nfs/dbraw/zinc/55/32/28/557553228.db2.gz	CFZXDJWFRVEWSR-YPKPFQOOSA-N	-2	0	422.396	1.308	50	30		HDEARL
COc1cccc(C([O-])=CC(=O)C(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)c1	ZINC000101355697	560792478	/nfs/dbraw/zinc/79/24/78/560792478.db2.gz	LZRBSHPJLNXOGA-WQRHYEAKSA-N	-2	0	418.427	1.783	50	30		HDEARL
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2C(=O)[O-])c1=O	ZINC000002334211	569375203	/nfs/dbraw/zinc/37/52/03/569375203.db2.gz	UOTNOYWHXJTBRC-XSFVSMFZSA-N	-2	0	412.387	1.551	50	30		HDEARL
O=C1c2cc(S(=O)(=O)[O-])ccc2N/C1=C1/Nc2ccc(S(=O)(=O)[O-])cc2C1=O	ZINC000100005073	559128391	/nfs/dbraw/zinc/12/83/91/559128391.db2.gz	CFZXDJWFRVEWSR-BUHFOSPRSA-N	-2	0	422.396	1.308	50	30	endogenous,world	HDEARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C(=O)C=C([O-])c2ccc(F)cc2)cc1	ZINC000101355129	560792263	/nfs/dbraw/zinc/79/22/63/560792263.db2.gz	YKGHKFPLOGTCEH-YVLHZVERSA-N	-2	0	406.391	1.914	50	30		HDEARL
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000007996532	568967675	/nfs/dbraw/zinc/96/76/75/568967675.db2.gz	AFNJFCVVOGHSJE-UHFFFAOYSA-N	-2	0	406.354	1.036	50	30		HDEARL
O=C([O-])c1ccc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc1	ZINC000071284595	569252112	/nfs/dbraw/zinc/25/21/12/569252112.db2.gz	ZQBSQAAWIXAVEC-SBUZPKSBSA-N	-2	0	413.821	1.845	50	30		HDEARL
N#Cc1cc(C(=O)[O-])c(=O)[n-]c1SCSc1[n-]c(=O)c(C(=O)[O-])cc1C#N	ZINC000002222393	569313279	/nfs/dbraw/zinc/31/32/79/569313279.db2.gz	UFNXBYRZJXVYGG-UHFFFAOYSA-N	-4	0	404.385	1.045	50	30		HDEARL
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=NNc1ccc(S(=O)(=O)[O-])cc1	ZINC000008664632	557799248	/nfs/dbraw/zinc/79/92/48/557799248.db2.gz	LZQDELQMCCCVCT-UYRXBGFRSA-N	-2	0	404.429	1.149	50	30		HDEARL
O=C([O-])c1ccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc1	ZINC000071284596	569252114	/nfs/dbraw/zinc/25/21/14/569252114.db2.gz	ZQBSQAAWIXAVEC-LKKXKRCMSA-N	-2	0	413.821	1.845	50	30		HDEARL
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(C(=O)[O-])cc2)c1=O	ZINC000012275780	558364233	/nfs/dbraw/zinc/36/42/33/558364233.db2.gz	HRTOMKVDBVBEIR-ZHZULCJRSA-N	-2	0	412.387	1.551	50	30		HDEARL
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000100507113	559212200	/nfs/dbraw/zinc/21/22/00/559212200.db2.gz	BFMFFUUIJDKFMW-CPUCHLNUSA-N	-2	0	402.362	1.182	50	30		HDEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)[O-])C1=O)O2	ZINC000103025719	560836876	/nfs/dbraw/zinc/83/68/76/560836876.db2.gz	CCXDRVRDUNLDLW-PBAKHKOTSA-N	-2	0	415.398	1.633	50	30	biogenic	HDEARL
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2C(=O)[O-])c1=O	ZINC000013943647	558605376	/nfs/dbraw/zinc/60/53/76/558605376.db2.gz	UOTNOYWHXJTBRC-ZHZULCJRSA-N	-2	0	412.387	1.551	50	30		HDEARL
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000100507123	559212219	/nfs/dbraw/zinc/21/22/19/559212219.db2.gz	BFMFFUUIJDKFMW-VBQJREDUSA-N	-2	0	402.362	1.182	50	30		HDEARL
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000100507129	559212229	/nfs/dbraw/zinc/21/22/29/559212229.db2.gz	BFMFFUUIJDKFMW-ZQIUZPCESA-N	-2	0	402.362	1.182	50	30		HDEARL
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(C(=O)[O-])cc2)c1=O	ZINC000100005568	559128538	/nfs/dbraw/zinc/12/85/38/559128538.db2.gz	HRTOMKVDBVBEIR-XSFVSMFZSA-N	-2	0	412.387	1.551	50	30		HDEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)[O-])C1=O)O2	ZINC000103032100	560836629	/nfs/dbraw/zinc/83/66/29/560836629.db2.gz	IQMXQTINOPSJMU-BNCSFYMNSA-N	-2	0	401.371	1.243	50	30	biogenic	HDEARL
O=C1C(=NNc2nc3nc(=O)[n-]c(=O)c-3n[n-]2)c2ccccc2N1Cc1ccccc1	ZINC000008871648	571130581	/nfs/dbraw/zinc/13/05/81/571130581.db2.gz	KYYCSBWCLLDBDP-ZVHZXABRSA-N	-2	0	414.385	1.177	50	30		HDEARL
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)C1=O	ZINC000004658933	568964087	/nfs/dbraw/zinc/96/40/87/568964087.db2.gz	KDAKAAFWKLSZDN-ZROIWOOFSA-N	-3	0	410.338	1.991	50	30		HDEARL
O=[N+]([O-])c1ccc([O-])c(/C=N/NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000072370085	558919235	/nfs/dbraw/zinc/91/92/35/558919235.db2.gz	UCUPHCYLXVHMEH-GDWCLCACSA-N	-2	0	404.364	1.746	50	30		HDEARL
Cc1[n-][nH]c(=O)c1N=Nc1ccc(Cc2ccc(N=Nc3c(C)[n-][nH]c3=O)cc2)cc1	ZINC000022340128	520900156	/nfs/dbraw/zinc/90/01/56/520900156.db2.gz	WMKNQYOCIKRPAO-UHFFFAOYSA-N	-2	0	416.445	1.825	50	30		HDEARL
Cn1c2ccccc2c2nnc([N-]N=C3c4ccccc4N(CC(=O)[O-])C3=O)nc21	ZINC000004182511	568949420	/nfs/dbraw/zinc/94/94/20/568949420.db2.gz	DFMKROFEVPVULS-HAVVHWLPSA-N	-2	0	401.386	1.764	50	30		HDEARL