smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1c([S-])ccc(C(=O)[O-])c1I	ZINC000306609122	356404461	/nfs/dbraw/zinc/40/44/61/356404461.db2.gz	XPQQZNUYYAYQJX-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1c(I)cc([S-])cc1CC(=O)[O-]	ZINC000307635885	356409647	/nfs/dbraw/zinc/40/96/47/356409647.db2.gz	SQELUCDDCRWCBW-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2ccc(C)cc2)n1	ZINC000080873397	192197420	/nfs/dbraw/zinc/19/74/20/192197420.db2.gz	XONAISXOWQZZLO-ZROIWOOFSA-N	-2	0	311.388	2.451	10	30		DEEERL
N#Cc1ccc([S-])c(I)c1CC(=O)[O-]	ZINC000307182966	356407893	/nfs/dbraw/zinc/40/78/93/356407893.db2.gz	WRLYCDCTGHXYED-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
C=CC[C@H](NS(=O)(=O)c1cc(C)c(Cl)s1)C(=O)[O-]	ZINC000231807801	402356051	/nfs/dbraw/zinc/35/60/51/402356051.db2.gz	HNLSTDODCIGOGM-ZETCQYMHSA-N	-2	0	309.796	2.018	10	30		DEEERL
N#Cc1c([S-])cc(I)cc1CC(=O)[O-]	ZINC000306696425	356405539	/nfs/dbraw/zinc/40/55/39/356405539.db2.gz	XLNMNJOQBCNWEF-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1c(I)c([S-])ccc1C(=O)[O-]	ZINC000306900412	356406635	/nfs/dbraw/zinc/40/66/35/356406635.db2.gz	LXJFERGASXRKSI-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1cc(C(=O)[O-])c(I)cc1[S-]	ZINC000306606561	356404928	/nfs/dbraw/zinc/40/49/28/356404928.db2.gz	RSYVGHYGPRJTIO-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1cc(I)c([S-])cc1C(=O)[O-]	ZINC000307564692	403952815	/nfs/dbraw/zinc/95/28/15/403952815.db2.gz	ZKMGGGCHZPHCHL-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1c([S-])cc(CC(=O)[O-])cc1I	ZINC000307556905	403954029	/nfs/dbraw/zinc/95/40/29/403954029.db2.gz	ZKLHGPUJYWUKLZ-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1c(I)ccc([S-])c1CC(=O)[O-]	ZINC000307554205	403953329	/nfs/dbraw/zinc/95/33/29/403953329.db2.gz	GJPOLKXYJGUYTN-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1cccc(Br)c1[O-]	ZINC000133887718	196343895	/nfs/dbraw/zinc/34/38/95/196343895.db2.gz	VYSFHNFXIUZUJA-ZETCQYMHSA-N	-2	0	319.180	2.199	10	30		DEEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1cccc(Cl)c1C(=O)[O-]	ZINC000088472437	185252426	/nfs/dbraw/zinc/25/24/26/185252426.db2.gz	OXPDFOKHILMIAL-ZETCQYMHSA-N	-2	0	302.739	2.082	10	30		DEEERL
N#Cc1cc([S-])c(I)cc1C(=O)[O-]	ZINC000306601597	356405003	/nfs/dbraw/zinc/40/50/03/356405003.db2.gz	KBFJWKVAXCBGKI-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1c(I)ccc(CC(=O)[O-])c1[S-]	ZINC000306980298	356405877	/nfs/dbraw/zinc/40/58/77/356405877.db2.gz	PLDFJRXOOIISFK-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1ccc([S-])c(C(=O)[O-])c1I	ZINC000307645339	356409640	/nfs/dbraw/zinc/40/96/40/356409640.db2.gz	YFHNOMWMHNGDRW-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1c([S-])ccc(CC(=O)[O-])c1I	ZINC000307458483	403953914	/nfs/dbraw/zinc/95/39/14/403953914.db2.gz	AGOXBWRLMMEZNZ-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
O=C([O-])c1cc(S(=O)(=O)[O-])ccc1N=NCc1ccccc1	ZINC000257354117	225251153	/nfs/dbraw/zinc/25/11/53/225251153.db2.gz	VVHZWOZTIIKKRH-UHFFFAOYSA-N	-2	0	320.326	2.078	10	30		DEEERL
N#Cc1cc([S-])cc(I)c1CC(=O)[O-]	ZINC000306976588	356405916	/nfs/dbraw/zinc/40/59/16/356405916.db2.gz	FVPSPKXQICXSCN-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1ccc(I)c(CC(=O)[O-])c1[S-]	ZINC000306923093	356406087	/nfs/dbraw/zinc/40/60/87/356406087.db2.gz	YLVLZRKQBCAAMC-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1c(I)cc([S-])cc1C(=O)[O-]	ZINC000306668692	356405557	/nfs/dbraw/zinc/40/55/57/356405557.db2.gz	AATLOEYRFOBFKQ-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1c(I)ccc([S-])c1C(=O)[O-]	ZINC000307010483	356406358	/nfs/dbraw/zinc/40/63/58/356406358.db2.gz	NZQNPQZQVYROLP-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1cc(C(=O)[O-])cc(I)c1[S-]	ZINC000307016624	356406532	/nfs/dbraw/zinc/40/65/32/356406532.db2.gz	VFKVDKPAXQSIJK-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1cc([S-])cc(C(=O)[O-])c1I	ZINC000306601922	356404589	/nfs/dbraw/zinc/40/45/89/356404589.db2.gz	KWGGGJPBTCUOHJ-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1ccc([N-]c2nnc(SCC(=O)[O-])s2)c(F)c1	ZINC000168441204	197722552	/nfs/dbraw/zinc/72/25/52/197722552.db2.gz	PQCBUYRDZXBZBD-UHFFFAOYSA-N	-2	0	310.335	2.469	10	30		DEEERL
N#Cc1cc(I)cc([S-])c1C(=O)[O-]	ZINC000306726057	356405366	/nfs/dbraw/zinc/40/53/66/356405366.db2.gz	YLQWJJIQZOVDFR-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1cccc(Cl)c1C(=O)[O-]	ZINC000088472438	185252310	/nfs/dbraw/zinc/25/23/10/185252310.db2.gz	OXPDFOKHILMIAL-SSDOTTSWSA-N	-2	0	302.739	2.082	10	30		DEEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2ccccc2F)n1	ZINC000080873324	192197144	/nfs/dbraw/zinc/19/71/44/192197144.db2.gz	KMILSUYBJBCVTG-AUWJEWJLSA-N	-2	0	315.351	2.281	10	30		DEEERL
N#CCc1ccc(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])cc1	ZINC000092130667	193166039	/nfs/dbraw/zinc/16/60/39/193166039.db2.gz	WCYYQWSKJMLZRY-UHFFFAOYSA-N	-2	0	322.367	2.313	10	30		DEEERL
O=C([O-])c1cc(S(=O)(=O)[O-])ccc1N=NCc1ccccc1	ZINC000095934806	402034713	/nfs/dbraw/zinc/03/47/13/402034713.db2.gz	VVHZWOZTIIKKRH-DHDCSXOGSA-N	-2	0	320.326	2.078	10	30		DEEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2cccc(F)c2)n1	ZINC000080873433	192197320	/nfs/dbraw/zinc/19/73/20/192197320.db2.gz	VGFXUSZPKMARQS-AUWJEWJLSA-N	-2	0	315.351	2.281	10	30		DEEERL
N#Cc1c(=O)[n-]c(N2CCCCCC2)nc1-c1ccc(O)cc1	ZINC000223972866	646507102	/nfs/dbraw/zinc/50/71/02/646507102.db2.gz	DQISZFJOELZWEN-UHFFFAOYSA-N	-2	0	310.357	2.395	10	30		DEEERL
N#Cc1cc([S-])cc(I)c1C(=O)[O-]	ZINC000307640319	356409586	/nfs/dbraw/zinc/40/95/86/356409586.db2.gz	FKONYDXMTDLBTP-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1cc(C(=O)[O-])cc([S-])c1I	ZINC000307455705	403952837	/nfs/dbraw/zinc/95/28/37/403952837.db2.gz	DJVDXLWCZYKVGI-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1c([S-])c(I)ccc1C(=O)[O-]	ZINC000306944226	356405911	/nfs/dbraw/zinc/40/59/11/356405911.db2.gz	XFQXUYHTCCWECR-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(Cl)ccc1C(=O)[O-]	ZINC000088468621	185251844	/nfs/dbraw/zinc/25/18/44/185251844.db2.gz	ZQMMNGGQWRBOQQ-QMMMGPOBSA-N	-2	0	302.739	2.082	10	30		DEEERL
O=C([O-])c1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])ccc1O	ZINC000004949359	181178224	/nfs/dbraw/zinc/17/82/24/181178224.db2.gz	KXJYBXUIIIFORF-VIZOYTHASA-N	-2	0	302.242	2.455	10	30		DEEERL
N#Cc1cc([S-])c(I)c(CC(=O)[O-])c1	ZINC000306697895	356405284	/nfs/dbraw/zinc/40/52/84/356405284.db2.gz	GNLQYPNHTGSAPE-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1ccccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1	ZINC000113250210	194571521	/nfs/dbraw/zinc/57/15/21/194571521.db2.gz	FIAHEYICNPXLQQ-UHFFFAOYSA-N	-2	0	308.340	2.119	10	30		DEEERL
C=CCN(CCc1cc(=O)oc2c(C=O)c([O-])ccc12)C(=O)[O-]	ZINC000616220638	362799309	/nfs/dbraw/zinc/79/93/09/362799309.db2.gz	DFILAFXOQGFPEV-UHFFFAOYSA-N	-2	0	317.297	2.020	10	30		DEEERL
C=CC[C@@H](NS(=O)(=O)c1cc(C)c(Cl)s1)C(=O)[O-]	ZINC000231807799	402356135	/nfs/dbraw/zinc/35/61/35/402356135.db2.gz	HNLSTDODCIGOGM-SSDOTTSWSA-N	-2	0	309.796	2.018	10	30		DEEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2ccc(F)cc2)n1	ZINC000080873358	192196482	/nfs/dbraw/zinc/19/64/82/192196482.db2.gz	ASIXRJCRFOGYJP-AUWJEWJLSA-N	-2	0	315.351	2.281	10	30		DEEERL
N#Cc1c([S-])ccc(I)c1C(=O)[O-]	ZINC000306663533	356405152	/nfs/dbraw/zinc/40/51/52/356405152.db2.gz	VTBYGNHCAINIOI-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2cccc(C)c2)n1	ZINC000080873316	192197198	/nfs/dbraw/zinc/19/71/98/192197198.db2.gz	HGFSGVRDUXSFCZ-ZROIWOOFSA-N	-2	0	311.388	2.451	10	30		DEEERL
N#Cc1ccc(C(=O)[O-])c(I)c1[S-]	ZINC000306875469	356406650	/nfs/dbraw/zinc/40/66/50/356406650.db2.gz	FVNQEEASOOFNAS-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1cc(Cl)ccc1C(=O)[O-]	ZINC000088468623	185251908	/nfs/dbraw/zinc/25/19/08/185251908.db2.gz	ZQMMNGGQWRBOQQ-MRVPVSSYSA-N	-2	0	302.739	2.082	10	30		DEEERL
CC[C@H](C#N)S(=O)(=O)[N-]c1cccc(Br)c1[O-]	ZINC000133887914	196343987	/nfs/dbraw/zinc/34/39/87/196343987.db2.gz	VYSFHNFXIUZUJA-SSDOTTSWSA-N	-2	0	319.180	2.199	10	30		DEEERL
N#Cc1c(I)c([S-])ccc1CC(=O)[O-]	ZINC000307432513	356408684	/nfs/dbraw/zinc/40/86/84/356408684.db2.gz	MSNOWAADZNAOAE-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc(CC(=O)[O-])c(I)cc1[S-]	ZINC000307408276	356408710	/nfs/dbraw/zinc/40/87/10/356408710.db2.gz	OUJYOZPIMQEQPA-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1c([S-])cc(C(=O)[O-])cc1I	ZINC000307528648	403953175	/nfs/dbraw/zinc/95/31/75/403953175.db2.gz	KSAOCUJCMYNALD-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
O=C([O-])c1ccc(NN=Cc2ccc([N+](=O)[O-])cc2[O-])cc1	ZINC000005513377	181251721	/nfs/dbraw/zinc/25/17/21/181251721.db2.gz	MLTPFPRYJBGSNW-OVCLIPMQSA-N	-2	0	301.258	2.445	10	30		DEEERL
N#Cc1c([S-])ccc(I)c1CC(=O)[O-]	ZINC000306605118	356404453	/nfs/dbraw/zinc/40/44/53/356404453.db2.gz	PILQAHHFDKYYER-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1ccc([S-])c(CC(=O)[O-])c1I	ZINC000306898004	356406397	/nfs/dbraw/zinc/40/63/97/356406397.db2.gz	VSDTVVPSVPCIIO-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000130226754	401823292	/nfs/dbraw/zinc/82/32/92/401823292.db2.gz	PGCRELISOSWTPD-UHFFFAOYSA-N	-2	0	320.301	2.196	10	30		DEEERL
N#Cc1cc([S-])c(CC(=O)[O-])c(I)c1	ZINC000306594270	356404446	/nfs/dbraw/zinc/40/44/46/356404446.db2.gz	FHUMVALZAUJEED-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc([S-])c(C(=O)[O-])cc1I	ZINC000306947636	356406253	/nfs/dbraw/zinc/40/62/53/356406253.db2.gz	QHLWYWCIMRFWBJ-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1ccc([S-])c(I)c1C(=O)[O-]	ZINC000306601138	356404559	/nfs/dbraw/zinc/40/45/59/356404559.db2.gz	JXPIFQFNTYLLRS-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1c([S-])c(C(=O)[O-])ccc1I	ZINC000307629424	356409486	/nfs/dbraw/zinc/40/94/86/356409486.db2.gz	VOVGQSOBDSBLDI-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1ccc(I)c(C(=O)[O-])c1[S-]	ZINC000306835058	356406576	/nfs/dbraw/zinc/40/65/76/356406576.db2.gz	QUICQLOURKONNH-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
C/C(=N/[O-])c1csc([N-]S(=O)(=O)c2cccs2)n1	ZINC000080873430	192196271	/nfs/dbraw/zinc/19/62/71/192196271.db2.gz	WOOIOLDEQMDXMM-WDZFZDKYSA-N	-2	0	303.390	2.204	10	30		DEEERL
Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C#N	ZINC000071415296	190968492	/nfs/dbraw/zinc/96/84/92/190968492.db2.gz	ACBZTSAVXIUPKC-UHFFFAOYSA-N	-2	0	322.367	2.427	10	30		DEEERL
N#Cc1cc(I)cc([S-])c1CC(=O)[O-]	ZINC000306720247	356405351	/nfs/dbraw/zinc/40/53/51/356405351.db2.gz	MQWDOZCQOCEEOB-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1ccc(C(=O)[O-])c([S-])c1I	ZINC000306911096	356406042	/nfs/dbraw/zinc/40/60/42/356406042.db2.gz	KEPORPXCPCTWJD-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1cc(I)c([S-])c(CC(=O)[O-])c1	ZINC000306599109	356404568	/nfs/dbraw/zinc/40/45/68/356404568.db2.gz	HEDQWAWFQOWFJZ-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc(I)cc(C(=O)[O-])c1[S-]	ZINC000307433920	356408728	/nfs/dbraw/zinc/40/87/28/356408728.db2.gz	OQBGQZCIFNNIKP-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1cc(CC(=O)[O-])cc(I)c1[S-]	ZINC000307456939	403953195	/nfs/dbraw/zinc/95/31/95/403953195.db2.gz	GHKPKBWCGMBNBL-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1ccsc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])s1	ZINC000038058619	182983787	/nfs/dbraw/zinc/98/37/87/182983787.db2.gz	GSGWADLVCDMFRI-UHFFFAOYSA-N	-2	0	314.369	2.180	10	30		DEEERL
N#Cc1cc(I)c(CC(=O)[O-])cc1[S-]	ZINC000307488887	403952755	/nfs/dbraw/zinc/95/27/55/403952755.db2.gz	FLWUDUGTZVNUPR-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc(I)c([S-])c(C(=O)[O-])c1	ZINC000306598542	356404466	/nfs/dbraw/zinc/40/44/66/356404466.db2.gz	GETUSGMCQHFASQ-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
N#Cc1ccc(CC(=O)[O-])c(I)c1[S-]	ZINC000306830724	356406168	/nfs/dbraw/zinc/40/61/68/356406168.db2.gz	JJUJEVGSSDWFBY-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc(I)c([S-])cc1CC(=O)[O-]	ZINC000307455715	403954270	/nfs/dbraw/zinc/95/42/70/403954270.db2.gz	DMJUUPKHKPMBDG-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc([S-])c(I)cc1CC(=O)[O-]	ZINC000306672642	356405405	/nfs/dbraw/zinc/40/54/05/356405405.db2.gz	AVRXGGZTMWMYFO-UHFFFAOYSA-N	-2	0	319.123	2.079	10	30		DEEERL
N#Cc1cc([S-])c(I)c(C(=O)[O-])c1	ZINC000306603072	356404541	/nfs/dbraw/zinc/40/45/41/356404541.db2.gz	MBSJCKBKYACLRT-UHFFFAOYSA-N	-2	0	305.096	2.150	10	30		DEEERL
O=C([O-])c1ccc(NN=Cc2cccc([N+](=O)[O-])c2[O-])cc1	ZINC000005511400	304245978	/nfs/dbraw/zinc/24/59/78/304245978.db2.gz	VCMYFRWLUJOTHM-OVCLIPMQSA-N	-2	0	301.258	2.445	10	30		DEEERL
Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1sccc1C#N	ZINC000111311233	185580274	/nfs/dbraw/zinc/58/02/74/185580274.db2.gz	RGZDSBSKOYVPNB-UHFFFAOYSA-N	-2	0	322.367	2.427	10	30		DEEERL
N#Cc1cc(F)ccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000130225988	185947722	/nfs/dbraw/zinc/94/77/22/185947722.db2.gz	ALVPWPDWBLKEOA-UHFFFAOYSA-N	-2	0	320.301	2.196	10	30		DEEERL