smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@@]1([N-]S(=O)(=O)c2sccc2Br)CCSC1	ZINC000042524788	205095315	/nfs/dbraw/zinc/09/53/15/205095315.db2.gz	OIVSJRYYGCZFCA-VIFPVBQESA-N	-1	1	353.288	2.188	10	30		FEEEMM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(Br)cnc1Cl	ZINC000061890383	670398444	/nfs/dbraw/zinc/39/84/44/670398444.db2.gz	MLLAFPCVAONFCX-APPZFPTMSA-N	-1	1	364.652	2.468	10	30		FEEEMM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc(Br)cnc1Cl	ZINC000061890384	670398400	/nfs/dbraw/zinc/39/84/00/670398400.db2.gz	MLLAFPCVAONFCX-IONNQARKSA-N	-1	1	364.652	2.468	10	30		FEEEMM
O=C([N-]S(=O)(=O)c1ccc2c(c1)CCCO2)c1[nH]nc2c1CCCC2	ZINC000091125409	670719250	/nfs/dbraw/zinc/71/92/50/670719250.db2.gz	IAFSSMVEFDWZPX-UHFFFAOYSA-N	-1	1	361.423	2.307	10	30		FEEEMM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(Br)cnc1Cl	ZINC000061890385	670398215	/nfs/dbraw/zinc/39/82/15/670398215.db2.gz	MLLAFPCVAONFCX-CBAPKCEASA-N	-1	1	364.652	2.468	10	30		FEEEMM
C[C@H](C#N)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1	ZINC000068925839	541641436	/nfs/dbraw/zinc/64/14/36/541641436.db2.gz	PTEQDTDRXPSMCZ-SNVBAGLBSA-N	-1	1	365.361	2.407	10	30		FEEEMM
C[C@H](C#N)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1	ZINC000125786883	543901465	/nfs/dbraw/zinc/90/14/65/543901465.db2.gz	JPRDDUCNNWXWMC-SNVBAGLBSA-N	-1	1	365.361	2.407	10	30		FEEEMM
CC(C)c1nc(C2([N-]S(=O)(=O)c3ccc(C#N)nc3)CCCC2)no1	ZINC000177612777	327533494	/nfs/dbraw/zinc/53/34/94/327533494.db2.gz	ONVFEBNPZAPGIA-UHFFFAOYSA-N	-1	1	361.427	2.207	10	30		FEEEMM
N#Cc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1	ZINC000012200445	207347305	/nfs/dbraw/zinc/34/73/05/207347305.db2.gz	WELLBDVNEAMSAQ-UHFFFAOYSA-N	-1	1	355.375	2.012	10	30		FEEEMM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc(Br)cnc1Cl	ZINC000061890382	670398423	/nfs/dbraw/zinc/39/84/23/670398423.db2.gz	MLLAFPCVAONFCX-VXNVDRBHSA-N	-1	1	364.652	2.468	10	30		FEEEMM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000061890380	670398412	/nfs/dbraw/zinc/39/84/12/670398412.db2.gz	HHJKFNZXJXDLHI-WCBMZHEXSA-N	-1	1	374.216	2.328	10	30		FEEEMM
N#CCS(=O)(=O)[N-]c1ccc(I)cc1Cl	ZINC000232147415	548763722	/nfs/dbraw/zinc/76/37/22/548763722.db2.gz	VELJJWQKHWVIBM-UHFFFAOYSA-N	-1	1	356.572	2.210	10	30		FEEEMM
N#C[C@@H]1CCC[C@H]1NC(=O)c1cc(I)ccc1[O-]	ZINC000225123309	548731578	/nfs/dbraw/zinc/73/15/78/548731578.db2.gz	KZIUNQUMFGAFKW-GZMMTYOYSA-N	-1	1	356.163	2.419	10	30		FEEEMM
CN(C[C@@H](c1cccs1)N1CCOCC1)C(=O)c1ccc(C#N)c([O-])c1	ZINC000188612237	328098703	/nfs/dbraw/zinc/09/87/03/328098703.db2.gz	JVBZYBFAOYULOO-INIZCTEOSA-N	-1	1	371.462	2.471	10	30		FEEEMM
CN(C[C@H](c1cccs1)N1CCOCC1)C(=O)c1ccc(C#N)c([O-])c1	ZINC000188612257	328098808	/nfs/dbraw/zinc/09/88/08/328098808.db2.gz	JVBZYBFAOYULOO-MRXNPFEDSA-N	-1	1	371.462	2.471	10	30		FEEEMM
C=CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2O)C(=O)[N-]C1=S	ZINC000000857551	210148552	/nfs/dbraw/zinc/14/85/52/210148552.db2.gz	LAIRTJYTOZPPED-GXDHUFHOSA-N	-1	1	359.451	2.051	10	30		FEEEMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)cn1	ZINC000122012008	326380737	/nfs/dbraw/zinc/38/07/37/326380737.db2.gz	YNVICDXFAZEHPJ-AWEZNQCLSA-N	-1	1	355.341	2.405	10	30		FEEEMM
CCOc1cc(C=Nn2c(=O)cn[n-]c2=S)cc(Br)c1O	ZINC000103757394	222342666	/nfs/dbraw/zinc/34/26/66/222342666.db2.gz	GXKUOQIBJUYHMU-WCSRMQSCSA-N	-1	1	371.216	2.050	10	30		FEEEMM
CCOc1cc(C=NNC(N)=S)c(Cl)c(Br)c1[O-]	ZINC000254792640	549702343	/nfs/dbraw/zinc/70/23/43/549702343.db2.gz	YPGRBPXTRNEKQD-UHFFFAOYSA-N	-1	1	352.641	2.374	10	30		FEEEMM
Cc1ccc([C@H](CNC(=O)c2ccc(C#N)c([O-])c2)N2CCOCC2)s1	ZINC000188612376	328098566	/nfs/dbraw/zinc/09/85/66/328098566.db2.gz	QOQNVEBWGGHTMW-INIZCTEOSA-N	-1	1	371.462	2.437	10	30		FEEEMM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000061890378	670398277	/nfs/dbraw/zinc/39/82/77/670398277.db2.gz	HHJKFNZXJXDLHI-PSASIEDQSA-N	-1	1	374.216	2.328	10	30		FEEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2[C@@H](O)[C@]3(C)CC[C@H]2C3(C)C)cc1	ZINC000000537788	263140918	/nfs/dbraw/zinc/14/09/18/263140918.db2.gz	RMTYNAPTNBJHQI-ADAWSYLGSA-N	-1	1	366.483	2.373	10	30	in-man	FEEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@H]2[C@@H](O)[C@]3(C)CC[C@H]2C3(C)C)cc1	ZINC000000537788	263140919	/nfs/dbraw/zinc/14/09/19/263140919.db2.gz	RMTYNAPTNBJHQI-ADAWSYLGSA-N	-1	1	366.483	2.373	10	30	in-man	FEEEMM
CC[N@H+]1CCC[C@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C1	ZINC000193820699	328397137	/nfs/dbraw/zinc/39/71/37/328397137.db2.gz	NAXZUYBHRBFXGV-LBPRGKRZSA-N	-1	1	361.389	2.340	10	30		FEEEMM
N#C[C@H]1CCC[C@H]1NC(=O)c1cc(I)ccc1[O-]	ZINC000225123353	548731552	/nfs/dbraw/zinc/73/15/52/548731552.db2.gz	KZIUNQUMFGAFKW-LDYMZIIASA-N	-1	1	356.163	2.419	10	30		FEEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2[C@H](O)[C@]3(C)CC[C@H]2C3(C)C)cc1	ZINC000002012812	204023757	/nfs/dbraw/zinc/02/37/57/204023757.db2.gz	RMTYNAPTNBJHQI-LLDVTBCESA-N	-1	1	366.483	2.373	10	30	investigational	FEEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H]2[C@H](O)[C@]3(C)CC[C@H]2C3(C)C)cc1	ZINC000002012812	204023760	/nfs/dbraw/zinc/02/37/60/204023760.db2.gz	RMTYNAPTNBJHQI-LLDVTBCESA-N	-1	1	366.483	2.373	10	30	investigational	FEEEMM
CCOC([O-])=NS(=O)(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1	ZINC000077292277	542362352	/nfs/dbraw/zinc/36/23/52/542362352.db2.gz	FZQVWVXTZXYWPP-UHFFFAOYSA-N	-1	1	372.443	2.393	10	30	in-vitro	FEEEMM
CCOC(=O)[N-]S(=O)(=O)c1ccc(CCNC(=O)OC(C)(C)C)cc1	ZINC000077292277	542362354	/nfs/dbraw/zinc/36/23/54/542362354.db2.gz	FZQVWVXTZXYWPP-UHFFFAOYSA-N	-1	1	372.443	2.393	10	30	in-vitro	FEEEMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OC)c(O)c1)CC(=O)N2	ZINC000075346001	670529627	/nfs/dbraw/zinc/52/96/27/670529627.db2.gz	DSXPSAVCPADQSH-JTQLQIEISA-N	-1	1	357.391	2.096	10	30		FEEEMM
N#C[C@H]1CCC[C@@H]1NC(=O)c1cc(I)ccc1[O-]	ZINC000225123272	548731585	/nfs/dbraw/zinc/73/15/85/548731585.db2.gz	KZIUNQUMFGAFKW-KCJUWKMLSA-N	-1	1	356.163	2.419	10	30		FEEEMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)c(O)c1)CC(=O)N2	ZINC000075346003	670530256	/nfs/dbraw/zinc/53/02/56/670530256.db2.gz	DSXPSAVCPADQSH-SNVBAGLBSA-N	-1	1	357.391	2.096	10	30		FEEEMM
C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC	ZINC000096476628	670760941	/nfs/dbraw/zinc/76/09/41/670760941.db2.gz	MOAPGPVBNHUVDP-RAXLEYEMSA-N	-1	1	356.403	2.360	10	30		FEEEMM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000061890379	670398271	/nfs/dbraw/zinc/39/82/71/670398271.db2.gz	HHJKFNZXJXDLHI-SCZZXKLOSA-N	-1	1	374.216	2.328	10	30		FEEEMM
CN1C(=C([O-])Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O	ZINC000005318420	204202251	/nfs/dbraw/zinc/20/22/51/204202251.db2.gz	OXROWJKCGCOJDO-RAXLEYEMSA-N	-1	1	371.827	2.453	10	30		FEEEMM
CC(C)(C)c1nn2c([S-])nnc2n(/N=C/c2c[nH]c3ccccc23)c1=O	ZINC000027526137	539808602	/nfs/dbraw/zinc/80/86/02/539808602.db2.gz	PBCIZJWBUALYLW-DJKKODMXSA-N	-1	1	367.438	2.236	10	30		FEEEMM
N#C[C@]1([N-]S(=O)(=O)c2sccc2Br)CCSC1	ZINC000042524790	205095899	/nfs/dbraw/zinc/09/58/99/205095899.db2.gz	OIVSJRYYGCZFCA-SECBINFHSA-N	-1	1	353.288	2.188	10	30		FEEEMM
CCOC(=O)[C@H]([N-]S(=O)(=O)CC1(C#N)CC1)c1ccc(Cl)cc1	ZINC000192990555	548378214	/nfs/dbraw/zinc/37/82/14/548378214.db2.gz	YYMSVQJLUMADKU-CYBMUJFWSA-N	-1	1	356.831	2.167	10	30		FEEEMM
Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2cccc3cccnc32)n1	ZINC000039386955	205044992	/nfs/dbraw/zinc/04/49/92/205044992.db2.gz	FALDREYOVDVOTN-UHFFFAOYSA-N	-1	1	357.395	2.356	10	30		FEEEMM
Cc1cc(C)nc(NC([O-])=NS(=O)(=O)c2cccc3cccnc32)n1	ZINC000039386955	205044995	/nfs/dbraw/zinc/04/49/95/205044995.db2.gz	FALDREYOVDVOTN-UHFFFAOYSA-N	-1	1	357.395	2.356	10	30		FEEEMM
Cc1cc(S(=O)(=O)[N-]c2ccc(C#N)cc2)ccc1N1C(=O)CCC1=O	ZINC000040176833	205061432	/nfs/dbraw/zinc/06/14/32/205061432.db2.gz	JRACTILTGPQMMY-UHFFFAOYSA-N	-1	1	369.402	2.321	10	30		FEEEMM
COc1cc(Br)cc(C=NNc2nc(C)cc(=O)[n-]2)c1O	ZINC000103744108	209254683	/nfs/dbraw/zinc/25/46/83/209254683.db2.gz	PFBMLKAMYZTOMM-UUASQNMZSA-N	-1	1	353.176	2.001	10	30		FEEEMM
COCc1cc(C)nc(N=NCc2cc(OC)c([O-])c([N+](=O)[O-])c2)c1C#N	ZINC000059640623	522917394	/nfs/dbraw/zinc/91/73/94/522917394.db2.gz	NKTSUJGSHFWNNL-UFWORHAWSA-N	-1	1	371.353	2.477	10	30		FEEEMM
N#Cc1ccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)cn1	ZINC000122012216	326380763	/nfs/dbraw/zinc/38/07/63/326380763.db2.gz	YNVICDXFAZEHPJ-CQSZACIVSA-N	-1	1	355.341	2.405	10	30		FEEEMM
CCCn1cc(CN2CCCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)cn1	ZINC000188288107	328078244	/nfs/dbraw/zinc/07/82/44/328078244.db2.gz	WKSSVBGIQZZQGU-UHFFFAOYSA-N	-1	1	367.453	2.218	10	30		FEEEMM
CC[N@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C1	ZINC000193820709	328397052	/nfs/dbraw/zinc/39/70/52/328397052.db2.gz	NAXZUYBHRBFXGV-GFCCVEGCSA-N	-1	1	361.389	2.340	10	30		FEEEMM
CCc1nc(C2([N-]S(=O)(=O)c3ccc(F)cc3C#N)CCCC2)no1	ZINC000124652290	543834753	/nfs/dbraw/zinc/83/47/53/543834753.db2.gz	VFLHRNJGVNVWIC-UHFFFAOYSA-N	-1	1	364.402	2.391	10	30		FEEEMM
Cc1ccc([C@@H](CNC(=O)c2ccc(C#N)c([O-])c2)N2CCOCC2)s1	ZINC000188612352	328098579	/nfs/dbraw/zinc/09/85/79/328098579.db2.gz	QOQNVEBWGGHTMW-MRXNPFEDSA-N	-1	1	371.462	2.437	10	30		FEEEMM
CCOC(=O)[C@@H]([N-]S(=O)(=O)CC1(C#N)CC1)c1ccc(Cl)cc1	ZINC000192990568	548377960	/nfs/dbraw/zinc/37/79/60/548377960.db2.gz	YYMSVQJLUMADKU-ZDUSSCGKSA-N	-1	1	356.831	2.167	10	30		FEEEMM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000061890381	670398481	/nfs/dbraw/zinc/39/84/81/670398481.db2.gz	HHJKFNZXJXDLHI-WPRPVWTQSA-N	-1	1	374.216	2.328	10	30		FEEEMM
N#C[C@@H]1CCC[C@@H]1NC(=O)c1cc(I)ccc1[O-]	ZINC000225123235	548731482	/nfs/dbraw/zinc/73/14/82/548731482.db2.gz	KZIUNQUMFGAFKW-KWQFWETISA-N	-1	1	356.163	2.419	10	30		FEEEMM
N#CCSc1nnc(NN=Cc2cc(Br)ccc2O)[n-]1	ZINC000254301449	549699265	/nfs/dbraw/zinc/69/92/65/549699265.db2.gz	MIEJCVDCTNJTGM-UHFFFAOYSA-N	-1	1	353.205	2.334	10	30		FEEEMM
CCCCCCCC1=[NH+]CCN1CCN(CCC(=O)[O-])CCC(=O)[O-]	ZINC000103841019	222343772	/nfs/dbraw/zinc/34/37/72/222343772.db2.gz	VXWCUMLZBRJYFU-UHFFFAOYSA-N	-1	1	355.479	2.312	10	30		FEEEMM
Cc1n[nH]c(=S)n(N=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)c1=O	ZINC000215669509	548673018	/nfs/dbraw/zinc/67/30/18/548673018.db2.gz	KJEGGJJHMARYEP-CAOOACKPSA-N	-1	1	356.363	2.450	10	30		FEEEMM