smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(NC(=O)N(CC(=O)[O-])CC(=O)[O-])cc1Cl	ZINC000110970867	194375262	/nfs/dbraw/zinc/37/52/62/194375262.db2.gz	UCJADWXYTRJWNT-UHFFFAOYSA-N	-2	0	311.681	1.215	10	30		DDEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)Cc2cc(C)on2)n1	ZINC000080873510	192196284	/nfs/dbraw/zinc/19/62/84/192196284.db2.gz	CMUBIRATORRIQY-GHXNOFRVSA-N	-2	0	316.364	1.580	10	30		DDEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2c(C)noc2C)n1	ZINC000080873362	192197354	/nfs/dbraw/zinc/19/73/54/192197354.db2.gz	ADFYYVKYDWQOCB-XGICHPGQSA-N	-2	0	316.364	1.747	10	30		DDEERL
O=C([O-])CCC(N=Nc1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000004280451	181092488	/nfs/dbraw/zinc/09/24/88/181092488.db2.gz	ZVEIPQJMMWHBQQ-QPEQYQDCSA-N	-2	0	315.669	1.966	10	30		DDEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCC2	ZINC000088469056	185252039	/nfs/dbraw/zinc/25/20/39/185252039.db2.gz	JSHHZINAVGJFBD-ZETCQYMHSA-N	-2	0	314.388	1.979	10	30		DDEERL
N#Cc1ccc(S(=O)(=O)[N-]c2ncccc2C(=O)[O-])cc1	ZINC000110992060	194378331	/nfs/dbraw/zinc/37/83/31/194378331.db2.gz	QOOFOOCTFUQDEQ-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
Cc1n[n-]c(=S)n(N=Cc2ccc([O-])c([N+](=O)[O-])c2)c1=O	ZINC000004457986	181110465	/nfs/dbraw/zinc/11/04/65/181110465.db2.gz	PJCCPJGVOPCHIY-XGICHPGQSA-N	-2	0	307.291	1.105	10	30		DDEERL
Cc1c2c(ccc1Cl)[C@H](C#N)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O	ZINC000071679789	191004865	/nfs/dbraw/zinc/00/48/65/191004865.db2.gz	PKRJTSUQZATRQJ-UWVGGRQHSA-N	-2	0	322.704	1.597	10	30		DDEERL
CCC[C@H](C(=O)[O-])[C@H](Cc1ccc(C#N)cn1)c1nnn[n-]1	ZINC000584628525	337376288	/nfs/dbraw/zinc/37/62/88/337376288.db2.gz	LGVZBBPEJIFTBD-RYUDHWBXSA-N	-2	0	300.322	1.294	10	30		DDEERL
N#C[C@H]1c2ccc3ccccc3c2C(=O)N1[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000071679977	191005964	/nfs/dbraw/zinc/00/59/64/191005964.db2.gz	UMKZKBSHMAVGLK-OLZOCXBDSA-N	-2	0	324.292	1.788	10	30		DDEERL
N#Cc1ccccc1S(=O)(=O)[N-]c1ccnc(C(=O)[O-])c1	ZINC000110966462	194375368	/nfs/dbraw/zinc/37/53/68/194375368.db2.gz	GXNUNPXSFXKAMF-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
N#Cc1c(F)cccc1S(=O)(=O)NC1(CC(=O)[O-])CCC1	ZINC000094291212	193355984	/nfs/dbraw/zinc/35/59/84/193355984.db2.gz	JNGXXHRYYJJNCM-UHFFFAOYSA-N	-2	0	312.322	1.373	10	30		DDEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000088471520	185251990	/nfs/dbraw/zinc/25/19/90/185251990.db2.gz	RYRBDWUMWAXBQJ-MRVPVSSYSA-N	-2	0	313.291	1.337	10	30		DDEERL
N#Cc1ccc(I)c(CC(=O)[O-])c1[O-]	ZINC000306608737	409776623	/nfs/dbraw/zinc/77/66/23/409776623.db2.gz	WYGRAHRJTWMJNV-UHFFFAOYSA-N	-2	0	303.055	1.496	10	30		DDEERL
Cc1c2c(ccc1Cl)[C@@H](C#N)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O	ZINC000071679790	191005699	/nfs/dbraw/zinc/00/56/99/191005699.db2.gz	PKRJTSUQZATRQJ-NXEZZACHSA-N	-2	0	322.704	1.597	10	30		DDEERL
N#CCS(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCCC2	ZINC000088469041	185251967	/nfs/dbraw/zinc/25/19/67/185251967.db2.gz	GGFPXMFZWZIKDX-UHFFFAOYSA-N	-2	0	300.361	1.590	10	30		DDEERL
N#CCS(=O)(=O)[N-]c1cc(Br)ccc1C(=O)[O-]	ZINC000088471635	185252023	/nfs/dbraw/zinc/25/20/23/185252023.db2.gz	QKYVONUSIKEMAE-UHFFFAOYSA-N	-2	0	319.136	1.413	10	30		DDEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000088472248	185252318	/nfs/dbraw/zinc/25/23/18/185252318.db2.gz	MDAMEPHPKOSBLC-QMMMGPOBSA-N	-2	0	313.291	1.337	10	30		DDEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(/C=C/C(=O)[O-])cc1F	ZINC000088486612	185253119	/nfs/dbraw/zinc/25/31/19/185253119.db2.gz	UBGBSGJBOJRHKG-DFVUYQKZSA-N	-2	0	312.322	1.967	10	30		DDEERL
Cc1c2c(ccc1Cl)[C@@H](C#N)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O	ZINC000071679788	191005621	/nfs/dbraw/zinc/00/56/21/191005621.db2.gz	PKRJTSUQZATRQJ-VHSXEESVSA-N	-2	0	322.704	1.597	10	30		DDEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000088472249	185252113	/nfs/dbraw/zinc/25/21/13/185252113.db2.gz	MDAMEPHPKOSBLC-MRVPVSSYSA-N	-2	0	313.291	1.337	10	30		DDEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C(=O)[O-])c(F)cc1F	ZINC000088471501	185251976	/nfs/dbraw/zinc/25/19/76/185251976.db2.gz	AHCLMCKIQNXMJW-LURJTMIESA-N	-2	0	304.274	1.707	10	30		DDEERL
Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000109420228	194261874	/nfs/dbraw/zinc/26/18/74/194261874.db2.gz	WSAJBTHHXUJXCD-UHFFFAOYSA-N	-2	0	323.355	1.822	10	30		DDEERL
O=C([O-])C1=CC(=C2C=C(C(=O)[O-])c3ccccc3N2)C=CC1=O	ZINC000104031882	353930780	/nfs/dbraw/zinc/93/07/80/353930780.db2.gz	JJPIJLPDVXEHDS-ZROIWOOFSA-N	-2	0	309.277	1.984	10	30		DDEERL
N#C[C@H]1c2ccc3ccccc3c2C(=O)N1[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000071679975	191005610	/nfs/dbraw/zinc/00/56/10/191005610.db2.gz	UMKZKBSHMAVGLK-STQMWFEESA-N	-2	0	324.292	1.788	10	30		DDEERL
CC(=N[O-])c1csc([N-]S(=O)(=O)c2c[nH]nc2C)n1	ZINC000080873409	192197011	/nfs/dbraw/zinc/19/70/11/192197011.db2.gz	VHAFXVZQYPYKNW-ACAGNQJTSA-N	-2	0	301.353	1.174	10	30		DDEERL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])n[nH]1	ZINC000080672581	192181536	/nfs/dbraw/zinc/18/15/36/192181536.db2.gz	KIAWMFDHPXFSPN-UHFFFAOYSA-N	-2	0	306.303	1.089	10	30		DDEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000088471519	185251937	/nfs/dbraw/zinc/25/19/37/185251937.db2.gz	RYRBDWUMWAXBQJ-QMMMGPOBSA-N	-2	0	313.291	1.337	10	30		DDEERL
N#C[C@@H]1c2ccc3ccccc3c2C(=O)N1[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000071679974	191005944	/nfs/dbraw/zinc/00/59/44/191005944.db2.gz	UMKZKBSHMAVGLK-QWHCGFSZSA-N	-2	0	324.292	1.788	10	30		DDEERL
C[C@H](C#N)S(=O)(=O)[N-]c1nc2ccc(C(=O)[O-])cc2s1	ZINC000088472716	185252182	/nfs/dbraw/zinc/25/21/82/185252182.db2.gz	JHXMGWVHVPJRKY-ZCFIWIBFSA-N	-2	0	311.344	1.648	10	30		DDEERL
C[C@@H](C#N)S(=O)(=O)[N-]c1nc2ccc(C(=O)[O-])cc2s1	ZINC000088472715	185252300	/nfs/dbraw/zinc/25/23/00/185252300.db2.gz	JHXMGWVHVPJRKY-LURJTMIESA-N	-2	0	311.344	1.648	10	30		DDEERL
N#Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])n2)cc1	ZINC000110935383	194371528	/nfs/dbraw/zinc/37/15/28/194371528.db2.gz	DDMUVGYRMUYUIJ-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
N#Cc1ccc(I)c([O-])c1CC(=O)[O-]	ZINC000306857538	409777942	/nfs/dbraw/zinc/77/79/42/409777942.db2.gz	ZYPLCFFFXOUWAZ-UHFFFAOYSA-N	-2	0	303.055	1.496	10	30		DDEERL
C[C@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCC2	ZINC000088469046	185252098	/nfs/dbraw/zinc/25/20/98/185252098.db2.gz	JRPUTESVMSJTAE-ZCFIWIBFSA-N	-2	0	300.361	1.589	10	30		DDEERL
N#Cc1ccc([N-]S(=O)(=O)CCCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000096600982	185384429	/nfs/dbraw/zinc/38/44/29/185384429.db2.gz	GBIUJICXXHBDBW-UHFFFAOYSA-N	-2	0	313.291	1.073	10	30		DDEERL
N#Cc1ccc([O-])c(I)c1CC(=O)[O-]	ZINC000306552083	409776660	/nfs/dbraw/zinc/77/66/60/409776660.db2.gz	ARMGZOOGILBZQB-UHFFFAOYSA-N	-2	0	303.055	1.496	10	30		DDEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)C[C@@H]2CCCO2)n1	ZINC000080873461	192197151	/nfs/dbraw/zinc/19/71/51/192197151.db2.gz	JMPRAFKTMVULFR-VQLBTBKJSA-N	-2	0	305.381	1.262	10	30		DDEERL
N#Cc1cccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])n2)c1	ZINC000110935508	194371539	/nfs/dbraw/zinc/37/15/39/194371539.db2.gz	LYMLLRKDEXUHCE-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
CC(=N[O-])c1csc([N-]S(=O)(=O)c2c(C)n[nH]c2C)n1	ZINC000080873486	192196843	/nfs/dbraw/zinc/19/68/43/192196843.db2.gz	KFDNTIXAURGLRT-RZNTYIFUSA-N	-2	0	315.380	1.482	10	30		DDEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)C[C@H]2CCCO2)n1	ZINC000080873467	192196434	/nfs/dbraw/zinc/19/64/34/192196434.db2.gz	JMPRAFKTMVULFR-HLPMDPMVSA-N	-2	0	305.381	1.262	10	30		DDEERL
COc1ccc(/C=C/C(=O)[O-])cc1[N-]S(=O)(=O)[C@H](C)C#N	ZINC000088486646	185253028	/nfs/dbraw/zinc/25/30/28/185253028.db2.gz	KTSUPYRVKMFDAC-OTQAPUNGSA-N	-2	0	310.331	1.447	10	30		DDEERL
N#Cc1ccccc1S(=O)(=O)[N-]c1ncccc1C(=O)[O-]	ZINC000110992107	194378113	/nfs/dbraw/zinc/37/81/13/194378113.db2.gz	ZXFFDBSJGQYKQF-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
Cc1sc([N-]S(=O)(=O)N(C)CCC(=O)[O-])c(C#N)c1C	ZINC000088767775	185264642	/nfs/dbraw/zinc/26/46/42/185264642.db2.gz	OPLGJYCVJVXBPC-UHFFFAOYSA-N	-2	0	317.392	1.300	10	30		DDEERL
CCOC(=O)C(C(N)=O)=C([O-])C(=O)C=C([O-])c1ccc(F)cc1	ZINC000004574428	181126044	/nfs/dbraw/zinc/12/60/44/181126044.db2.gz	KFRTUFUODACDJA-GIWBUXNHSA-N	-2	0	323.276	1.311	10	30		DDEERL
CC[C@H](C#N)S(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000088471515	185252025	/nfs/dbraw/zinc/25/20/25/185252025.db2.gz	ZRHCIDFPJSDNPX-SNVBAGLBSA-N	-2	0	312.303	1.127	10	30		DDEERL
N#Cc1ccc([O-])c(CC(=O)[O-])c1I	ZINC000306605605	409775925	/nfs/dbraw/zinc/77/59/25/409775925.db2.gz	PYHQSWGHRHBFIW-UHFFFAOYSA-N	-2	0	303.055	1.496	10	30		DDEERL
C=CC[C@H]([N-]S(=O)(=O)c1c(F)cc(F)cc1F)C(=O)[O-]	ZINC000159607114	539218856	/nfs/dbraw/zinc/21/88/56/539218856.db2.gz	FBAAZAQDBYVXBO-VIFPVBQESA-N	-2	0	309.265	1.412	10	30		DDEERL
Cc1c2c(ccc1Cl)[C@H](C#N)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O	ZINC000071679791	191005825	/nfs/dbraw/zinc/00/58/25/191005825.db2.gz	PKRJTSUQZATRQJ-ZJUUUORDSA-N	-2	0	322.704	1.597	10	30		DDEERL
O=C([O-])C(O)=CC(=O)c1cccc(C(=O)C=C(O)C(=O)[O-])c1	ZINC000102221322	193870200	/nfs/dbraw/zinc/87/02/00/193870200.db2.gz	MHVIIAFKHZVRFU-CBIKUMSCSA-N	-2	0	306.226	1.105	10	30		DDEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C(=O)[O-])c(F)cc1F	ZINC000088471502	185252011	/nfs/dbraw/zinc/25/20/11/185252011.db2.gz	AHCLMCKIQNXMJW-ZCFIWIBFSA-N	-2	0	304.274	1.707	10	30		DDEERL
NC(=O)[N-]S(=O)(=O)c1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000071709169	191010490	/nfs/dbraw/zinc/01/04/90/191010490.db2.gz	LFVNIVVLBNOIHS-UHFFFAOYSA-N	-2	0	320.326	1.613	10	30		DDEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000088468710	185252104	/nfs/dbraw/zinc/25/21/04/185252104.db2.gz	XHTKGMRWBZEVGU-QMMMGPOBSA-N	-2	0	313.291	1.337	10	30		DDEERL
N#Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1C(F)(F)F	ZINC000110970777	194375420	/nfs/dbraw/zinc/37/54/20/194375420.db2.gz	SXGLSNACUVJDFU-UHFFFAOYSA-N	-2	0	302.208	1.553	10	30		DDEERL
N#CCS(=O)(=O)[N-]c1c(Cl)cc(Cl)cc1C(=O)[O-]	ZINC000088469071	185251906	/nfs/dbraw/zinc/25/19/06/185251906.db2.gz	FHPHMSHYFMIFRH-UHFFFAOYSA-N	-2	0	309.130	1.957	10	30		DDEERL
C[C@@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCCC2	ZINC000088469038	185252046	/nfs/dbraw/zinc/25/20/46/185252046.db2.gz	XBRCFGVBGBMRRS-ZETCQYMHSA-N	-2	0	314.388	1.979	10	30		DDEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(/C=C/C(=O)[O-])cc1F	ZINC000088486611	185253039	/nfs/dbraw/zinc/25/30/39/185253039.db2.gz	UBGBSGJBOJRHKG-RWCYGVJQSA-N	-2	0	312.322	1.967	10	30		DDEERL
N#Cc1cccc(S(=O)(=O)[N-]c2ncccc2C(=O)[O-])c1	ZINC000110992110	194378484	/nfs/dbraw/zinc/37/84/84/194378484.db2.gz	IDARSSXZIPZCIO-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
N#Cc1ccc(CC(=O)[O-])c([O-])c1I	ZINC000306609124	409776066	/nfs/dbraw/zinc/77/60/66/409776066.db2.gz	XQOAHZFOHBXDFO-UHFFFAOYSA-N	-2	0	303.055	1.496	10	30		DDEERL
N#C[C@@H]1c2ccc3ccccc3c2C(=O)N1[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000071679976	191006225	/nfs/dbraw/zinc/00/62/25/191006225.db2.gz	UMKZKBSHMAVGLK-CHWSQXEVSA-N	-2	0	324.292	1.788	10	30		DDEERL
N#CCS(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1C(=O)[O-]	ZINC000093432338	193250099	/nfs/dbraw/zinc/25/00/99/193250099.db2.gz	MGNGMSBXLXUSCK-UHFFFAOYSA-N	-2	0	308.237	1.669	10	30		DDEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCC2	ZINC000088469058	185251960	/nfs/dbraw/zinc/25/19/60/185251960.db2.gz	JSHHZINAVGJFBD-SSDOTTSWSA-N	-2	0	314.388	1.979	10	30		DDEERL
O=C([O-])c1cc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)ccc1O	ZINC000271778286	407730317	/nfs/dbraw/zinc/73/03/17/407730317.db2.gz	ULGVHUUBIHTFAM-UHFFFAOYSA-N	-2	0	302.242	1.008	10	30		DDEERL
COc1ccc(/C=C/C(=O)[O-])cc1[N-]S(=O)(=O)[C@@H](C)C#N	ZINC000088486645	185253257	/nfs/dbraw/zinc/25/32/57/185253257.db2.gz	KTSUPYRVKMFDAC-DNQSNQRASA-N	-2	0	310.331	1.447	10	30		DDEERL
N#Cc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)[O-])c2)cc1	ZINC000062946982	184261662	/nfs/dbraw/zinc/26/16/62/184261662.db2.gz	GOAGABLEFZWFGR-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
C[C@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCCC2	ZINC000088469039	185252063	/nfs/dbraw/zinc/25/20/63/185252063.db2.gz	XBRCFGVBGBMRRS-SSDOTTSWSA-N	-2	0	314.388	1.979	10	30		DDEERL
N#Cc1cc(CC(=O)[O-])cc([O-])c1I	ZINC000306605956	409776354	/nfs/dbraw/zinc/77/63/54/409776354.db2.gz	QRECWTJEKKWHDU-UHFFFAOYSA-N	-2	0	303.055	1.496	10	30		DDEERL
N#Cc1ccccc1S(=O)(=O)[N-]c1cncc(C(=O)[O-])c1	ZINC000062946983	184261839	/nfs/dbraw/zinc/26/18/39/184261839.db2.gz	RLLSXACRTYLWMY-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
N#Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cn2)c1	ZINC000111785062	185635851	/nfs/dbraw/zinc/63/58/51/185635851.db2.gz	COCNXVSXMRNKHE-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
O=C([O-])C(O)=CC(=O)c1ccc(C(=O)C=C(O)C(=O)[O-])cc1	ZINC000101696039	193836595	/nfs/dbraw/zinc/83/65/95/193836595.db2.gz	ZQOALOFMROUOFW-CBIKUMSCSA-N	-2	0	306.226	1.105	10	30		DDEERL
N#Cc1cc(C(F)(F)F)ccc1N(CC(=O)[O-])CC(=O)[O-]	ZINC000110970852	194375551	/nfs/dbraw/zinc/37/55/51/194375551.db2.gz	GCRIASOZVJEJGK-UHFFFAOYSA-N	-2	0	302.208	1.553	10	30		DDEERL
C=CC[C@@H]([N-]S(=O)(=O)c1c(F)cc(F)cc1F)C(=O)[O-]	ZINC000159607259	539218880	/nfs/dbraw/zinc/21/88/80/539218880.db2.gz	FBAAZAQDBYVXBO-SECBINFHSA-N	-2	0	309.265	1.412	10	30		DDEERL
NC(=O)N=S(=O)([O-])c1ccc(-c2cccc(C(=O)[O-])c2)cc1	ZINC000071709168	191010432	/nfs/dbraw/zinc/01/04/32/191010432.db2.gz	VFMPCAPCZMOMDV-UHFFFAOYSA-N	-2	0	320.326	1.613	10	30		DDEERL
C[C@@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCC2	ZINC000088469044	185252089	/nfs/dbraw/zinc/25/20/89/185252089.db2.gz	JRPUTESVMSJTAE-LURJTMIESA-N	-2	0	300.361	1.589	10	30		DDEERL
C=C(C)C(=O)OCCOC(=O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	ZINC000005158200	181212176	/nfs/dbraw/zinc/21/21/76/181212176.db2.gz	GOGCLLMDQOJKHB-UHFFFAOYSA-N	-2	0	322.269	1.359	10	30		DDEERL
NC(=O)N=S(=O)([O-])c1ccc(-c2cncc(C(=O)[O-])c2)cc1	ZINC000071709180	191010575	/nfs/dbraw/zinc/01/05/75/191010575.db2.gz	JZFDOWSFTKNIMU-UHFFFAOYSA-N	-2	0	321.314	1.008	10	30		DDEERL
N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])n1	ZINC000110935449	194371002	/nfs/dbraw/zinc/37/10/02/194371002.db2.gz	YAXANBJSSPLMEB-UHFFFAOYSA-N	-2	0	303.299	1.452	10	30		DDEERL
CN(CCC(=O)[O-])S(=O)(=O)[N-]c1cc(Cl)ccc1C#N	ZINC000088768696	185264947	/nfs/dbraw/zinc/26/49/47/185264947.db2.gz	IMSXFXHSEYYIMR-UHFFFAOYSA-N	-2	0	317.754	1.275	10	30		DDEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2cncc(F)c2)n1	ZINC000080873387	192196718	/nfs/dbraw/zinc/19/67/18/192196718.db2.gz	FJQPWNIZVCBZHB-NSIKDUERSA-N	-2	0	316.339	1.676	10	30		DDEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000088468713	185252103	/nfs/dbraw/zinc/25/21/03/185252103.db2.gz	XHTKGMRWBZEVGU-MRVPVSSYSA-N	-2	0	313.291	1.337	10	30		DDEERL
CC[C@@H](C#N)S(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000088471514	185251938	/nfs/dbraw/zinc/25/19/38/185251938.db2.gz	ZRHCIDFPJSDNPX-JTQLQIEISA-N	-2	0	312.303	1.127	10	30		DDEERL