smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(N(C)C)ccc1OCCOc1c(Br)cc(/C=C/C(=O)[O-])cc1OC	ZINC000028903302	563086430	/nfs/dbraw/zinc/08/64/30/563086430.db2.gz	LEPIDODNXULCEC-VMPITWQZSA-N	-1	0	466.328	4.088	1	10		JICFRM
C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)C1	ZINC000035065191	563118731	/nfs/dbraw/zinc/11/87/31/563118731.db2.gz	WEUDQTGTKMKGID-CHWSQXEVSA-N	-1	0	465.000	4.264	1	10		JICFRM
CC(C)(c1ncco1)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1	ZINC000036411720	563130013	/nfs/dbraw/zinc/13/00/13/563130013.db2.gz	QZUDQWONANYOHL-UHFFFAOYSA-N	-1	0	497.960	4.319	1	10		JICFRM
C[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000040575389	563146341	/nfs/dbraw/zinc/14/63/41/563146341.db2.gz	HFKJQZKHUWDHMH-GFCCVEGCSA-N	-1	0	450.973	4.160	1	10		JICFRM
O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCCC1	ZINC000040575866	563146474	/nfs/dbraw/zinc/14/64/74/563146474.db2.gz	MOMLERBGPTUXTL-UHFFFAOYSA-N	-1	0	450.973	4.162	1	10		JICFRM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1)OC[C@@H]1CCCO1	ZINC000040848316	563149627	/nfs/dbraw/zinc/14/96/27/563149627.db2.gz	KEPWZYCHQXYTEN-FQEVSTJZSA-N	-1	0	480.542	4.446	1	10		JICFRM
O=C1/C(=C/c2ccco2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000005579706	562934239	/nfs/dbraw/zinc/93/42/39/562934239.db2.gz	SNPCXTCFGZFRLT-HKWRFOASSA-N	-1	0	476.539	4.371	1	10		JICFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@H](c1nnn[n-]1)c1ccccc1	ZINC000013732442	562985329	/nfs/dbraw/zinc/98/53/29/562985329.db2.gz	ZELQUYXTQDXAIN-VWLOTQADSA-N	-1	0	464.577	4.324	1	10		JICFRM
O=[N+](Nc1cc2ccccc2c(S(=O)(=O)[O-])c1)c1cc2ccccc2c(S(=O)(=O)[O-])c1	ZINC000057680551	563206544	/nfs/dbraw/zinc/20/65/44/563206544.db2.gz	BRMALEDRFIHOGF-UHFFFAOYSA-O	-1	0	459.481	4.304	1	10		JICFRM
CC(=C1SC(=S)N([N-]S(=O)(=O)c2ccccc2)C1=O)c1ccc(Cl)c(Cl)c1	ZINC000028567866	563069864	/nfs/dbraw/zinc/06/98/64/563069864.db2.gz	RQZHZSVUQYCIGJ-GDNBJRDFSA-N	-1	0	459.401	4.478	1	10		JICFRM
CC(C)(C)NC(=O)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)[C@@H]1C(=O)[O-]	ZINC000028650593	563073876	/nfs/dbraw/zinc/07/38/76/563073876.db2.gz	HYVGWFKZIHKIQE-BZSNNMDCSA-N	-1	0	490.339	4.114	1	10		JICFRM
O=C(c1ccncc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(I)cc1	ZINC000034211017	563112604	/nfs/dbraw/zinc/11/26/04/563112604.db2.gz	ABLZKGQSKGXCMY-UHFFFAOYSA-N	-1	0	498.729	4.371	1	10		JICFRM
O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCc2ccccc2C1	ZINC000035065184	563118760	/nfs/dbraw/zinc/11/87/60/563118760.db2.gz	SPVNMJUWPOHRNG-UHFFFAOYSA-N	-1	0	484.990	4.344	1	10		JICFRM
Cc1ccc(S(=O)(=O)[N-]c2cc(Br)ccc2C(=O)N2CCCCC2)c2nsnc21	ZINC000035065152	563118719	/nfs/dbraw/zinc/11/87/19/563118719.db2.gz	GDPMJIAZTSZSGW-UHFFFAOYSA-N	-1	0	495.424	4.189	1	10		JICFRM
CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000040568645	563146296	/nfs/dbraw/zinc/14/62/96/563146296.db2.gz	JMMVFKHCJVTTMG-UHFFFAOYSA-N	-1	0	472.979	4.418	1	10		JICFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(C)[C@@H](c2nnn[n-]2)c2ccccc2)cc1	ZINC000013732569	562985441	/nfs/dbraw/zinc/98/54/41/562985441.db2.gz	PBIGCYDVMQOVKU-XMMPIXPASA-N	-1	0	452.566	4.398	1	10		JICFRM
CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)Nc2cccc(C(=O)[O-])c2)cc1	ZINC000013809139	562995593	/nfs/dbraw/zinc/99/55/93/562995593.db2.gz	AIBRDMDDXILAQI-UHFFFAOYSA-N	-1	0	463.534	4.083	1	10		JICFRM
CN(CCc1ccccc1)C(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000045284950	563183778	/nfs/dbraw/zinc/18/37/78/563183778.db2.gz	BYJYBGAWEJWAIH-UHFFFAOYSA-N	-1	0	487.006	4.460	1	10		JICFRM
COc1cc(/C=C/C(=O)[O-])c(Br)cc1OCCOc1ccc(N(C)C)cc1OC	ZINC000028903298	563086383	/nfs/dbraw/zinc/08/63/83/563086383.db2.gz	TXUQFGFLEKVPCV-VMPITWQZSA-N	-1	0	466.328	4.088	1	10		JICFRM
O=C(NCc1ccccc1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000035064993	563118659	/nfs/dbraw/zinc/11/86/59/563118659.db2.gz	DGXZODRYVWWLTN-UHFFFAOYSA-N	-1	0	458.952	4.076	1	10		JICFRM
O=C([O-])c1cccc(COc2ccc3[nH]c(SCC(=O)c4ccc(O)c(O)c4)nc3c2)c1	ZINC000013782383	562992532	/nfs/dbraw/zinc/99/25/32/562992532.db2.gz	WSMHUXDLXGUDEF-UHFFFAOYSA-N	-1	0	450.472	4.226	1	10		JICFRM
O=C(c1ccc(Br)cc1[N-]S(=O)(=O)c1c2nsnc2ccc1F)N1CCCCC1	ZINC000035065154	563118725	/nfs/dbraw/zinc/11/87/25/563118725.db2.gz	HTUSUJVMZCUBOJ-UHFFFAOYSA-N	-1	0	499.387	4.020	1	10		JICFRM
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(F)cc1)CCc1cc(O)c([O-])c(O)c1-2	ZINC000001628469	562921762	/nfs/dbraw/zinc/92/17/62/562921762.db2.gz	SCUJEBAIJFDIMZ-KRWDZBQOSA-N	-1	0	453.491	4.109	1	10		JICFRM
CN(C)c1ccc(Cn2cnc3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1	ZINC000013446861	562964279	/nfs/dbraw/zinc/96/42/79/562964279.db2.gz	GIJPHUMUUVWRRP-MHZLTWQESA-N	-1	0	494.595	4.167	1	10		JICFRM
C[C@H]1C[C@H](C)CN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)C1	ZINC000035065189	563118739	/nfs/dbraw/zinc/11/87/39/563118739.db2.gz	WEUDQTGTKMKGID-STQMWFEESA-N	-1	0	465.000	4.264	1	10		JICFRM
Cc1oc2c(ccc3c2C(=O)c2c([O-])c(Br)ccc2C3=O)c(=O)c1Br	ZINC000029038299	563090732	/nfs/dbraw/zinc/09/07/32/563090732.db2.gz	LWLNENVJPZQTDS-UHFFFAOYSA-N	-1	0	464.065	4.107	1	10		JICFRM
NC(=O)c1cc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)ccc1[O-]	ZINC000040862150	563150257	/nfs/dbraw/zinc/15/02/57/563150257.db2.gz	PSCYWKNLOFCJJW-UHFFFAOYSA-N	-1	0	454.726	4.068	1	10		JICFRM
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1[N-]S(=O)(=O)c1cccs1	ZINC000013680740	562984089	/nfs/dbraw/zinc/98/40/89/562984089.db2.gz	AMDNKPSEVFAXTQ-XFFZJAGNSA-N	-1	0	451.403	4.150	1	10		JICFRM
O=C(c1ccc(Br)cc1)N1[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O	ZINC000040937495	563158282	/nfs/dbraw/zinc/15/82/82/563158282.db2.gz	NUAYBZAJADGLLP-KGENOOAVSA-N	-1	0	477.314	4.125	1	10		JICFRM
O=C(NCCc1ccccc1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000045254792	563182527	/nfs/dbraw/zinc/18/25/27/563182527.db2.gz	VYOIZRAKVRLMAX-UHFFFAOYSA-N	-1	0	472.979	4.118	1	10		JICFRM
COC(=O)CCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccc(C)nc2)cc1	ZINC000038515417	563134965	/nfs/dbraw/zinc/13/49/65/563134965.db2.gz	DSTYIYJVFNISRX-UHFFFAOYSA-N	-1	0	472.950	4.181	1	10		JICFRM
O=C(c1ccc(OC2CCCC2)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000040567757	563146140	/nfs/dbraw/zinc/14/61/40/563146140.db2.gz	LMKAQELKEGHVHI-UHFFFAOYSA-N	-1	0	486.619	4.440	1	10		JICFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(C)[C@H](c2nnn[n-]2)c2ccccc2)cc1	ZINC000013732566	562985428	/nfs/dbraw/zinc/98/54/28/562985428.db2.gz	PBIGCYDVMQOVKU-DEOSSOPVSA-N	-1	0	452.566	4.398	1	10		JICFRM
CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1	ZINC000013809137	562995578	/nfs/dbraw/zinc/99/55/78/562995578.db2.gz	POLPOQJLVIDPPB-UHFFFAOYSA-N	-1	0	463.534	4.083	1	10		JICFRM
O=C([O-])CCCCCN1C(=O)[C@@H]([C@@H]2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S	ZINC000028863709	563083503	/nfs/dbraw/zinc/08/35/03/563083503.db2.gz	SNAJDYQXEQRHSJ-NHCUHLMSSA-N	-1	0	486.590	4.330	1	10		JICFRM
CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1O)N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2	ZINC000029467966	563104363	/nfs/dbraw/zinc/10/43/63/563104363.db2.gz	LDZGAMNZMSXJDP-FTJBHMTQSA-N	-1	0	463.486	4.107	1	10		JICFRM
O=C(NC[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1	ZINC000045497790	563196110	/nfs/dbraw/zinc/19/61/10/563196110.db2.gz	WKOGFXFULUUWTB-FQEVSTJZSA-N	-1	0	479.558	4.019	1	10		JICFRM
O=C(c1cc2ccccc2cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000034509423	563113772	/nfs/dbraw/zinc/11/37/72/563113772.db2.gz	RCHJHESADYQDSV-UHFFFAOYSA-N	-1	0	452.561	4.271	1	10		JICFRM
Cc1ccc2nsnc2c1S(=O)(=O)[N-]c1cc(Br)ccc1C(=O)N1CCCCC1	ZINC000035064976	563118701	/nfs/dbraw/zinc/11/87/01/563118701.db2.gz	IVAUMHLRGMMDAK-UHFFFAOYSA-N	-1	0	495.424	4.189	1	10		JICFRM
COC(=O)CCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccnc(C)c2)cc1	ZINC000038515418	563134960	/nfs/dbraw/zinc/13/49/60/563134960.db2.gz	GCWRCNRBFFLLGC-UHFFFAOYSA-N	-1	0	472.950	4.181	1	10		JICFRM
C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)C1	ZINC000035065186	563118723	/nfs/dbraw/zinc/11/87/23/563118723.db2.gz	WEUDQTGTKMKGID-BETUJISGSA-N	-1	0	465.000	4.264	1	10		JICFRM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1)OC[C@H]1CCCO1	ZINC000040848317	563149618	/nfs/dbraw/zinc/14/96/18/563149618.db2.gz	KEPWZYCHQXYTEN-HXUWFJFHSA-N	-1	0	480.542	4.446	1	10		JICFRM
CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1O)N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2	ZINC000029468454	563104337	/nfs/dbraw/zinc/10/43/37/563104337.db2.gz	LDZGAMNZMSXJDP-CLJLJLNGSA-N	-1	0	463.486	4.107	1	10		JICFRM
Cc1c(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(OC(C)C)cc2)ccc[n+]1[O-]	ZINC000038429989	563134456	/nfs/dbraw/zinc/13/44/56/563134456.db2.gz	QEIMSJXHWROQQP-UHFFFAOYSA-N	-1	0	460.939	4.101	1	10		JICFRM
Cc1ccc2ccccc2c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000045349203	563191572	/nfs/dbraw/zinc/19/15/72/563191572.db2.gz	DRMPLDPYHSZKRC-UHFFFAOYSA-N	-1	0	458.495	4.496	1	10		JICFRM
O=C(c1cc(Cl)c(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000035065172	563118758	/nfs/dbraw/zinc/11/87/58/563118758.db2.gz	ORCIWNVQDHCJMJ-UHFFFAOYSA-N	-1	0	471.391	4.425	1	10		JICFRM
CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1	ZINC000013809141	562995580	/nfs/dbraw/zinc/99/55/80/562995580.db2.gz	DNWNLDCESILCLO-UHFFFAOYSA-N	-1	0	463.534	4.083	1	10		JICFRM
O=C([O-])CCCCCN1C(=O)[C@H]([C@@H]2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S	ZINC000028863708	563083499	/nfs/dbraw/zinc/08/34/99/563083499.db2.gz	SNAJDYQXEQRHSJ-RTWAWAEBSA-N	-1	0	486.590	4.330	1	10		JICFRM
O=C(NC[C@H]1CCCO1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1	ZINC000045497793	563196101	/nfs/dbraw/zinc/19/61/01/563196101.db2.gz	WKOGFXFULUUWTB-HXUWFJFHSA-N	-1	0	479.558	4.019	1	10		JICFRM
COc1ccc(CN2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)[O-])cc3C2=O)cc1	ZINC000049036541	563199029	/nfs/dbraw/zinc/19/90/29/563199029.db2.gz	PUNWQKJVRHCTCZ-UHFFFAOYSA-N	-1	0	464.861	4.095	1	10		JICFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@@H](c1nnn[n-]1)c1ccccc1	ZINC000013732445	562985344	/nfs/dbraw/zinc/98/53/44/562985344.db2.gz	ZELQUYXTQDXAIN-RUZDIDTESA-N	-1	0	464.577	4.324	1	10		JICFRM
[O-]c1c(Br)c(O)cc(O)c1Cc1cc(O)c(O)c(Br)c1Br	ZINC000014829006	563006452	/nfs/dbraw/zinc/00/64/52/563006452.db2.gz	ILWIINNNOSHNIH-UHFFFAOYSA-N	-1	0	484.922	4.093	1	10		JICFRM
Cc1c(-c2noc(-c3cc(O)c([O-])c([N+](=O)[O-])c3)n2)c(C(F)(F)F)cc(-c2ccccc2)[n+]1[O-]	ZINC000034892874	563117457	/nfs/dbraw/zinc/11/74/57/563117457.db2.gz	ZGFBHWLVMLOEPQ-UHFFFAOYSA-N	-1	0	474.351	4.351	1	10		JICFRM
Cc1c(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc[n+]1[O-]	ZINC000034210441	563112591	/nfs/dbraw/zinc/11/25/91/563112591.db2.gz	DRWWRJONAICONH-UHFFFAOYSA-N	-1	0	486.855	4.212	1	10		JICFRM
O=C(c1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000040764340	563148224	/nfs/dbraw/zinc/14/82/24/563148224.db2.gz	QQKTVZKAGCCFJB-UHFFFAOYSA-N	-1	0	470.498	4.137	1	10		JICFRM
C[C@H]1CCCCN1C(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000040575391	563146389	/nfs/dbraw/zinc/14/63/89/563146389.db2.gz	HFKJQZKHUWDHMH-LBPRGKRZSA-N	-1	0	450.973	4.160	1	10		JICFRM
O=C(c1ccc(-c2ccco2)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000040822700	563148854	/nfs/dbraw/zinc/14/88/54/563148854.db2.gz	KEDKPFOGHQSRQR-UHFFFAOYSA-N	-1	0	468.560	4.378	1	10		JICFRM