smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000003922430	562929884	/nfs/dbraw/zinc/92/98/84/562929884.db2.gz	PCFMKLVXKKAJSV-XSLAGTTESA-N	0	0	498.671	0.434	10	30		JCEERN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)cs3)[C@H](C)[C@H]12	ZINC000003938466	562930249	/nfs/dbraw/zinc/93/02/49/562930249.db2.gz	RRTBMNWYYYTAEH-XEQNPHJVSA-O	0	0	461.545	0.829	10	30	in-vitro	JCEERN
CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCN1C(=O)CCC1=O)C(C)(C)C	ZINC000004102181	560196599	/nfs/dbraw/zinc/19/65/99/560196599.db2.gz	JSAZXDIRFNTFPR-VBQJREDUSA-N	0	0	456.609	0.632	10	30	in-vitro	JCEERN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCN1C(=O)CCC1=O)C(C)(C)C	ZINC000004102182	560196601	/nfs/dbraw/zinc/19/66/01/560196601.db2.gz	JSAZXDIRFNTFPR-JJRVBVJISA-N	0	0	456.609	0.632	10	30	in-vitro	JCEERN
CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O)C(C)(C)C	ZINC000004102183	560196616	/nfs/dbraw/zinc/19/66/16/560196616.db2.gz	JSAZXDIRFNTFPR-ZQIUZPCESA-N	0	0	456.609	0.632	10	30	in-vitro	JCEERN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O)C(C)(C)C	ZINC000004102184	560196621	/nfs/dbraw/zinc/19/66/21/560196621.db2.gz	JSAZXDIRFNTFPR-GRDNDAEWSA-N	0	0	456.609	0.632	10	30	in-vitro	JCEERN
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O	ZINC000004200959	194384320	/nfs/dbraw/zinc/38/43/20/194384320.db2.gz	NTPDUZPXZIOICK-DZKIICNBSA-N	0	0	453.590	0.078	10	30	biogenic	JCEERN
N#Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	ZINC000005414658	554490679	/nfs/dbraw/zinc/49/06/79/554490679.db2.gz	ZBMPZSHARMOQTE-ZWKOTPCHSA-N	0	0	465.535	0.981	10	30	biogenic	JCEERN
N#Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	ZINC000005434237	291444026	/nfs/dbraw/zinc/44/40/26/291444026.db2.gz	SASRJIYKPMDPEV-SFTDATJTSA-N	0	0	459.506	0.920	10	30		JCEERN
CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O	ZINC000008221313	560207708	/nfs/dbraw/zinc/20/77/08/560207708.db2.gz	GCIFFNDSOLTCAI-NBEYFOSASA-N	0	0	478.538	0.734	10	30	in-vitro	JCEERN
CC[C@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O	ZINC000008221315	560207703	/nfs/dbraw/zinc/20/77/03/560207703.db2.gz	GCIFFNDSOLTCAI-QUMNOOMNSA-N	0	0	478.538	0.734	10	30	biogenic,in-vitro	JCEERN
CC(C)CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O	ZINC000008221324	560207711	/nfs/dbraw/zinc/20/77/11/560207711.db2.gz	XYGCQTNZODZWCL-RWTXECNMSA-N	0	0	478.538	0.734	10	30	in-vitro	JCEERN
CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14	ZINC000008221362	291435356	/nfs/dbraw/zinc/43/53/56/291435356.db2.gz	OKIKYYZNNZCZRX-UWGUCYGSSA-N	0	0	478.538	0.529	10	30	biogenic,in-vitro	JCEERN
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)[O-]	ZINC000013471826	562965654	/nfs/dbraw/zinc/96/56/54/562965654.db2.gz	WGRDTCQSCXOTES-YTFOTSKYSA-N	0	0	464.654	0.238	10	30		JCEERN
O=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21	ZINC000020504125	526319559	/nfs/dbraw/zinc/31/95/59/526319559.db2.gz	GTGPIYPPDWOZPZ-FLXSYLCISA-N	0	0	454.980	0.591	10	30		JCEERN
Cc1ccc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@@H]3O)cc1Cl	ZINC000020504130	525970333	/nfs/dbraw/zinc/97/03/33/525970333.db2.gz	ADSROXMWHAQKDA-YCVVXREPSA-N	0	0	469.007	0.900	10	30		JCEERN
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)c3[nH]nc-2c31	ZINC000022066166	522238160	/nfs/dbraw/zinc/23/81/60/522238160.db2.gz	MQKZTYSCFGLAOV-SNSZBMKHSA-N	0	0	453.499	0.506	10	30	in-vitro	JCEERN
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)[C@]2(OC)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C1=O	ZINC000031416760	563108044	/nfs/dbraw/zinc/10/80/44/563108044.db2.gz	QSPIPUXWSNFXCK-AGILITTLSA-N	0	0	486.429	0.618	10	30	in-vitro	JCEERN
CO[C@@H]1O[C@H](CO)[C@@H](OS(C)(=O)=O)[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1	ZINC000032106964	556418228	/nfs/dbraw/zinc/41/82/28/556418228.db2.gz	AMXDGBPPILWUJZ-ACMVSEJYSA-N	0	0	478.523	0.292	10	30		JCEERN
CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000032107216	556418506	/nfs/dbraw/zinc/41/85/06/556418506.db2.gz	QXESFVAYGQPQJD-HGJKNBTDSA-N	0	0	473.500	0.386	10	30		JCEERN
COc1ccc(-n2c(=O)/c(=C/c3ccccn3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1	ZINC000033581486	523308624	/nfs/dbraw/zinc/30/86/24/523308624.db2.gz	LFBDKTRMRHUIJR-XITLWQRKSA-N	0	0	461.547	0.580	10	30		JCEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000033777068	569634427	/nfs/dbraw/zinc/63/44/27/569634427.db2.gz	GRFGGNPMGJMPKR-BNHLPYHESA-N	0	0	479.497	0.723	10	30		JCEERN
COc1ccc(OC[C@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000033777069	569634390	/nfs/dbraw/zinc/63/43/90/569634390.db2.gz	GRFGGNPMGJMPKR-YQWDGLBASA-N	0	0	479.497	0.723	10	30		JCEERN
CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000044127303	519699543	/nfs/dbraw/zinc/69/95/43/519699543.db2.gz	WIPJJKKTCDJFST-CQPCARDBSA-N	0	0	479.442	0.879	10	30	in-vitro	JCEERN
C=CCn1c2nn(CC(=O)NCCOC)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000045943482	519272514	/nfs/dbraw/zinc/27/25/14/519272514.db2.gz	MDHSADJHPDSVAM-CQSZACIVSA-N	0	0	456.503	0.288	10	30		JCEERN
C=CCn1c2nn(CC(=O)NCCOC)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000045943484	519271619	/nfs/dbraw/zinc/27/16/19/519271619.db2.gz	MDHSADJHPDSVAM-AWEZNQCLSA-N	0	0	456.503	0.288	10	30		JCEERN
C=CCn1c2nn(CC(=O)NCCOC)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000045943488	519271784	/nfs/dbraw/zinc/27/17/84/519271784.db2.gz	YRSRKNMNTHCVPD-UHFFFAOYSA-N	0	0	456.503	0.145	10	30		JCEERN
CO[C@@H]1O[C@H](COS(C)(=O)=O)[C@H](O)[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1	ZINC000048546920	569846366	/nfs/dbraw/zinc/84/63/66/569846366.db2.gz	LPASSRWGVYGPAQ-FHRFECMSSA-N	0	0	478.523	0.292	10	30		JCEERN
C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	ZINC000049867371	563204388	/nfs/dbraw/zinc/20/43/88/563204388.db2.gz	MWGVWTQBNFFGTG-XCMZMCRNSA-N	0	0	494.581	0.592	10	30	biogenic	JCEERN
C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	ZINC000049872065	291432065	/nfs/dbraw/zinc/43/20/65/291432065.db2.gz	MEEPUSVTMHGIPC-MVGASCEISA-N	0	0	496.597	0.816	10	30	biogenic	JCEERN
COc1ccc(NC(=O)COC(=O)CO/N=C(/C)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O	ZINC000061967750	195417928	/nfs/dbraw/zinc/41/79/28/195417928.db2.gz	MRMOQVHGNOCZFY-FMCGGJTJSA-N	0	0	479.467	0.994	10	30		JCEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(C[N+]1(C)CCCC1)[C@H]2C(=O)[O-])c1csc(N)n1	ZINC000065735216	569676497	/nfs/dbraw/zinc/67/64/97/569676497.db2.gz	LTBQHFIZHIYVJB-CFKDNFCLSA-O	0	0	481.580	0.053	10	30	in-vitro	JCEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(C[N+]1(C)CCCC1)[C@@H]2C(=O)[O-])c1csc(N)n1	ZINC000065735218	569676384	/nfs/dbraw/zinc/67/63/84/569676384.db2.gz	LTBQHFIZHIYVJB-YBJGPPRGSA-O	0	0	481.580	0.053	10	30	in-vitro	JCEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000065748868	569676579	/nfs/dbraw/zinc/67/65/79/569676579.db2.gz	AKAOKCUSPLBNCM-KQWJERSKSA-N	0	0	473.478	0.187	10	30	in-vitro	JCEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000065748869	569676608	/nfs/dbraw/zinc/67/66/08/569676608.db2.gz	AKAOKCUSPLBNCM-VZGLXOSZSA-N	0	0	473.478	0.187	10	30	in-vitro	JCEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000065748870	569676593	/nfs/dbraw/zinc/67/65/93/569676593.db2.gz	AKAOKCUSPLBNCM-XALOWKIYSA-N	0	0	473.478	0.187	10	30	in-vitro	JCEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000065748871	569676632	/nfs/dbraw/zinc/67/66/32/569676632.db2.gz	AKAOKCUSPLBNCM-JQCUPSQQSA-N	0	0	473.478	0.187	10	30	in-vitro	JCEERN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000072400473	569703577	/nfs/dbraw/zinc/70/35/77/569703577.db2.gz	UVGHPGOONBRLCX-CKFHNAJUSA-N	0	0	454.549	0.996	10	30		JCEERN
CN(C)c1ccc(O)c2c(O)c3c(cc12)C[C@H]1[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)C3=O	ZINC000077300767	569705754	/nfs/dbraw/zinc/70/57/54/569705754.db2.gz	GUNFOZREGBRAGY-RYNWUYHSSA-N	0	0	455.467	0.213	10	30	in-vitro	JCEERN
C=C1C(=O)[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3	ZINC000096023754	290675331	/nfs/dbraw/zinc/67/53/31/290675331.db2.gz	PKAGWWDWHSCPAS-TULSSYLPSA-N	0	0	494.581	0.593	10	30	biogenic	JCEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000097551027	569745392	/nfs/dbraw/zinc/74/53/92/569745392.db2.gz	HMPNPVUXCQLWQQ-BNHLPYHESA-N	0	0	479.497	0.723	10	30		JCEERN
COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000097551028	569745388	/nfs/dbraw/zinc/74/53/88/569745388.db2.gz	HMPNPVUXCQLWQQ-YQWDGLBASA-N	0	0	479.497	0.723	10	30		JCEERN
O=S(=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c21	ZINC000100057850	569752140	/nfs/dbraw/zinc/75/21/40/569752140.db2.gz	LKZOXOYOANCFPG-AEOCFKNESA-N	0	0	488.696	0.024	10	30		JCEERN
C=C1C(=O)[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1CC3	ZINC000100058694	569752139	/nfs/dbraw/zinc/75/21/39/569752139.db2.gz	PKAGWWDWHSCPAS-CVWRDLPMSA-N	0	0	494.581	0.593	10	30		JCEERN
CC(=O)N[C@@H]1C[C@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O[C@@H]1OCc1ccccc1	ZINC000140801941	569867452	/nfs/dbraw/zinc/86/74/52/569867452.db2.gz	LTMBGSSIKVWPSG-TWMKSMIVSA-N	0	0	451.519	0.144	10	30		JCEERN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3	ZINC000255221709	291431679	/nfs/dbraw/zinc/43/16/79/291431679.db2.gz	JSKLOHJUYDOADP-DQGZFUNPSA-N	0	0	494.581	0.448	10	30		JCEERN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	ZINC000255977578	717172521	/nfs/dbraw/zinc/17/25/21/717172521.db2.gz	HVFLCNVBZFFHBT-DYVFJYSZSA-O	0	0	481.580	0.055	10	30		JCEERN
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	ZINC000255977579	717172601	/nfs/dbraw/zinc/17/26/01/717172601.db2.gz	HVFLCNVBZFFHBT-GUYCJALGSA-O	0	0	481.580	0.055	10	30		JCEERN
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	ZINC000255977580	717172713	/nfs/dbraw/zinc/17/27/13/717172713.db2.gz	HVFLCNVBZFFHBT-SUMWQHHRSA-O	0	0	481.580	0.055	10	30		JCEERN