smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NC)cc1	ZINC000013741874	561726193	/nfs/dbraw/zinc/72/61/93/561726193.db2.gz	MWEUOYZPAOOJFY-UHFFFAOYSA-N	-2	1	516.645	4.183	1	30		KIEFML
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NC)cc1	ZINC000013741874	561726191	/nfs/dbraw/zinc/72/61/91/561726191.db2.gz	MWEUOYZPAOOJFY-UHFFFAOYSA-N	-2	1	516.645	4.183	1	30		KIEFML
CCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc(SC)c2C(=O)[O-])cc1	ZINC000013741881	561726215	/nfs/dbraw/zinc/72/62/15/561726215.db2.gz	HPMIQQUGVUVZMJ-UHFFFAOYSA-N	-2	1	516.645	4.183	1	30		KIEFML
CCCNC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(CC)nc(SC)c2C(=O)[O-])cc1	ZINC000013741881	561726214	/nfs/dbraw/zinc/72/62/14/561726214.db2.gz	HPMIQQUGVUVZMJ-UHFFFAOYSA-N	-2	1	516.645	4.183	1	30		KIEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000017545298	561755778	/nfs/dbraw/zinc/75/57/78/561755778.db2.gz	DPGALCLDAHJUIH-SVFBPWRDSA-N	-2	1	519.435	4.447	1	30		KIEFML
CCCCc1nc(SC)c(C(=O)NCC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026400321	561788206	/nfs/dbraw/zinc/78/82/06/561788206.db2.gz	BRQQBJCKXRWMLJ-UHFFFAOYSA-N	-2	1	601.751	4.080	1	30		KIEFML
CCCCc1nc(SC)c(C(=O)NCC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026400321	561788205	/nfs/dbraw/zinc/78/82/05/561788205.db2.gz	BRQQBJCKXRWMLJ-UHFFFAOYSA-N	-2	1	601.751	4.080	1	30		KIEFML
CCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C3CC3)nc(SC)c2C(=O)[O-])cc1	ZINC000026403021	561788877	/nfs/dbraw/zinc/78/88/77/561788877.db2.gz	DBTXMTFNEQQKJK-UHFFFAOYSA-N	-2	1	528.656	4.498	1	30		KIEFML
CCCNC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(C3CC3)nc(SC)c2C(=O)[O-])cc1	ZINC000026403021	561788875	/nfs/dbraw/zinc/78/88/75/561788875.db2.gz	DBTXMTFNEQQKJK-UHFFFAOYSA-N	-2	1	528.656	4.498	1	30		KIEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC3CCCCC3)cc1CC2	ZINC000028706009	561949295	/nfs/dbraw/zinc/94/92/95/561949295.db2.gz	FVWBMJCLBWIYFZ-PONZDJLKSA-N	-2	1	645.690	4.196	1	30		KIEFML
CCCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c([O-])cc1C3=O	ZINC000028763549	561958833	/nfs/dbraw/zinc/95/88/33/561958833.db2.gz	LCMVJWXILHLRGD-JAVXJAORSA-N	-2	1	647.706	4.444	1	30		KIEFML
CCC(CC)NC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c([O-])cc1C3=O	ZINC000028763610	561958819	/nfs/dbraw/zinc/95/88/19/561958819.db2.gz	PUZKQQDBYILTJP-RRDBNTQTSA-N	-2	1	633.679	4.052	1	30		KIEFML
CCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c([O-])cc1C3=O	ZINC000028764052	561958900	/nfs/dbraw/zinc/95/89/00/561958900.db2.gz	RMBSIESIJDLVPL-PONZDJLKSA-N	-2	1	633.679	4.053	1	30		KIEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC3CCC(C)CC3)cc1CC2	ZINC000028764188	561959065	/nfs/dbraw/zinc/95/90/65/561959065.db2.gz	PVXYUNRWARNDNB-RHQFVSDJSA-N	-2	1	659.717	4.442	1	30		KIEFML
COc1ccc(NC(=S)N/N=C/c2cc3c(c(O)c2C(=O)[O-])-c2c(O)c4c(c(OC)c2CC3)C(=O)c2c(O)c(C)c([O-])cc2C4=O)cc1	ZINC000028764224	561959055	/nfs/dbraw/zinc/95/90/55/561959055.db2.gz	LRRNOILDBGUAGO-RHQFVSDJSA-N	-2	1	669.668	4.394	1	30		KIEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)Oc3ccccc3)cc1CC2	ZINC000028764280	561959046	/nfs/dbraw/zinc/95/90/46/561959046.db2.gz	FASJZQXXYXOWKN-PONZDJLKSA-N	-2	1	640.626	4.353	1	30		KIEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)Nc3ccccc3)cc1CC2	ZINC000028764903	561959282	/nfs/dbraw/zinc/95/92/82/561959282.db2.gz	SCRKNUBVIGNPHS-PONZDJLKSA-N	-2	1	639.642	4.386	1	30		KIEFML
N#Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2)c1	ZINC000040576851	562078252	/nfs/dbraw/zinc/07/82/52/562078252.db2.gz	NCTNXSJBPSRMBH-UHFFFAOYSA-N	-2	1	500.330	4.072	1	30		KIEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(cc(C=NNc3ccc([N+](=O)[O-])cc3)c(C(=O)[O-])c1O)CC2	ZINC000049650021	562667933	/nfs/dbraw/zinc/66/79/33/562667933.db2.gz	JMWQPEKSAHEQEM-RRDBNTQTSA-N	-2	1	625.546	4.419	1	30		KIEFML
C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)([O-])[O-]	ZINC000049841086	562688002	/nfs/dbraw/zinc/68/80/02/562688002.db2.gz	SUMHIZFFMCZBCB-AJGCJDNLSA-N	-2	1	688.759	4.198	1	30		KIEFML
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)([O-])[O-]	ZINC000049841087	562688007	/nfs/dbraw/zinc/68/80/07/562688007.db2.gz	SUMHIZFFMCZBCB-COFZJJARSA-N	-2	1	688.759	4.198	1	30		KIEFML
C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)([O-])[O-]	ZINC000049841088	562688013	/nfs/dbraw/zinc/68/80/13/562688013.db2.gz	SUMHIZFFMCZBCB-PFNLYYTLSA-N	-2	1	688.759	4.198	1	30		KIEFML
COc1cc2c(cc1OC)C(=O)C(C1=C(C3=C([O-])C(=O)c4cc(OC)c(OC)cc4C3=O)C(=O)c3ccccc3C1=O)=C([O-])C2=O	ZINC000058584081	562700251	/nfs/dbraw/zinc/70/02/51/562700251.db2.gz	OVDHCLUTECZDDL-UHFFFAOYSA-N	-2	1	622.538	4.179	1	30		KIEFML
COc1cc2c(cc1OC)C([O-])=C(C1=C(C3=C([O-])c4cc(OC)c(OC)cc4C(=O)C3=O)C(=O)c3ccccc3C1=O)C(=O)C2=O	ZINC000058584081	562700250	/nfs/dbraw/zinc/70/02/50/562700250.db2.gz	OVDHCLUTECZDDL-UHFFFAOYSA-N	-2	1	622.538	4.179	1	30		KIEFML
COc1cc2c(cc1OC)C(=O)C(C1=C(C3=C([O-])C(=O)c4cc(OC)c(OC)cc4C3=O)C(=O)c3cc(OC)c(OC)cc3C1=O)=C([O-])C2=O	ZINC000058590806	562700362	/nfs/dbraw/zinc/70/03/62/562700362.db2.gz	MSAYOCFUVKIQDL-UHFFFAOYSA-N	-2	1	682.590	4.196	1	30		KIEFML
COc1cc2c(cc1OC)C([O-])=C(C1=C(C3=C([O-])c4cc(OC)c(OC)cc4C(=O)C3=O)C(=O)c3cc(OC)c(OC)cc3C1=O)C(=O)C2=O	ZINC000058590806	562700361	/nfs/dbraw/zinc/70/03/61/562700361.db2.gz	MSAYOCFUVKIQDL-UHFFFAOYSA-N	-2	1	682.590	4.196	1	30		KIEFML
COc1ccc2c(c1)C(=O)C([O-])=C(C1=C(C3=C([O-])C(=O)c4cc(OC)ccc4C3=O)C(=O)c3ccccc3C1=O)C2=O	ZINC000058592752	562700660	/nfs/dbraw/zinc/70/06/60/562700660.db2.gz	ZQDAJESZWWFBQC-UHFFFAOYSA-N	-2	1	562.486	4.162	1	30		KIEFML
COc1ccc2c(c1)C(=O)C(=O)C(C1=C(C3=C([O-])c4ccc(OC)cc4C(=O)C3=O)C(=O)c3ccccc3C1=O)=C2[O-]	ZINC000058592752	562700659	/nfs/dbraw/zinc/70/06/59/562700659.db2.gz	ZQDAJESZWWFBQC-UHFFFAOYSA-N	-2	1	562.486	4.162	1	30		KIEFML
COc1ccc([N-]S(=O)(=O)c2ccc(N=C3C=C(Nc4ccc(S(=O)(=O)[N-]c5ccc(OC)nn5)cc4)C(=O)c4ccccc43)cc2)nn1	ZINC000082182189	562742170	/nfs/dbraw/zinc/74/21/70/562742170.db2.gz	OHUCFPMMTJLQCS-MHTZHOPKSA-N	-2	1	698.743	4.199	1	30		KIEFML
O=C(Nc1ccc(O)cc1)C(=S)[N-]N1C(=O)C(=Cc2cc(I)cc(I)c2[O-])SC1=S	ZINC000095564468	562764341	/nfs/dbraw/zinc/76/43/41/562764341.db2.gz	MBWMUTGTXHAOFH-AWNIVKPZSA-N	-2	1	683.312	4.390	1	30		KIEFML
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1n[n-]c(=S)n1C)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000095611187	562784869	/nfs/dbraw/zinc/78/48/69/562784869.db2.gz	KJBOGZPIPUNIRF-GMSBFNSGSA-N	-3	1	743.876	4.236	1	30		KIEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000101927005	562812379	/nfs/dbraw/zinc/81/23/79/562812379.db2.gz	DPGALCLDAHJUIH-IRFCIJBXSA-N	-2	1	519.435	4.447	1	30		KIEFML
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCC(=O)[O-])C(=O)C(=O)C2C(C)C	ZINC000102894832	562813434	/nfs/dbraw/zinc/81/34/34/562813434.db2.gz	GVFGFAZBZIUXBQ-QJUDHZBZSA-N	-3	1	632.666	4.427	1	30		KIEFML
O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCCCCCC3)ccc1C2=N[O-])N1CCCCCCC1	ZINC000113025751	562826105	/nfs/dbraw/zinc/82/61/05/562826105.db2.gz	JVFKNQIAISIXPI-UHFFFAOYSA-N	-2	1	588.752	4.363	1	30		KIEFML
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCS(=O)(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCS(=O)(=O)[O-])C(=O)C(=O)C2C(C)C	ZINC000150549968	562844555	/nfs/dbraw/zinc/84/45/55/562844555.db2.gz	JXLMYTURVBELLL-JZTLMNBPSA-N	-3	1	732.830	4.034	1	30		KIEFML
C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)([O-])[O-]	ZINC000150608611	562848197	/nfs/dbraw/zinc/84/81/97/562848197.db2.gz	SUMHIZFFMCZBCB-UCCHUEDPSA-N	-2	1	688.759	4.198	1	30		KIEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000169355464	562863749	/nfs/dbraw/zinc/86/37/49/562863749.db2.gz	DPGALCLDAHJUIH-SFHLNBCPSA-N	-2	1	519.435	4.447	1	30		KIEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000169355466	562863745	/nfs/dbraw/zinc/86/37/45/562863745.db2.gz	DPGALCLDAHJUIH-QKNQBKEWSA-N	-2	1	519.435	4.447	1	30		KIEFML
O=C([O-])C[N@@H+](Cc1ccc(C(F)(F)C(F)(F)C(F)(F)F)cc1)Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1	ZINC000473087586	562897189	/nfs/dbraw/zinc/89/71/89/562897189.db2.gz	KTZZQKIJHOWOFS-UHFFFAOYSA-N	-2	1	511.346	4.459	1	30		KIEFML
COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](OC(=O)N=c3[n-]nc(C4CC4)s3)CC1)[N-]S2(=O)=O	ZINC000473115401	562899052	/nfs/dbraw/zinc/89/90/52/562899052.db2.gz	SLEKHKOESUNGDP-GEQDBVPJSA-N	-2	1	567.693	4.014	1	30		KIEFML