smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c3=O)n2)cc1	ZINC000012275720	523164278	/nfs/dbraw/zinc/16/42/78/523164278.db2.gz	LFWTUXUTIUFDNR-NKFKGCMQSA-N	-2	0	471.520	3.256	50	30		JGEARL
O=C([N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1)c1ccccc1	ZINC000020509151	527160599	/nfs/dbraw/zinc/16/05/99/527160599.db2.gz	MTWSKQHDZTZEAL-UHFFFAOYSA-N	-2	0	474.545	3.186	50	30		JGEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cccc(C(=O)[O-])c3)C1=O)O2	ZINC000253405279	570097116	/nfs/dbraw/zinc/09/71/16/570097116.db2.gz	IEVAIABZJPICBW-ICCXZJDVSA-N	-2	0	477.469	3.057	50	30		JGEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000253533143	570103190	/nfs/dbraw/zinc/10/31/90/570103190.db2.gz	BKULYGKWNYMZML-KRCXLNHCSA-N	-2	0	490.597	3.117	50	30		JGEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000015938915	526949529	/nfs/dbraw/zinc/94/95/29/526949529.db2.gz	JHNZVJYQLPNXIL-ATJXCDBQSA-N	-2	0	465.447	3.061	50	30		JGEARL
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000006574303	554552044	/nfs/dbraw/zinc/55/20/44/554552044.db2.gz	QSGLUFFYVLHCRO-PDGQHHTCSA-N	-2	0	464.474	3.116	50	30		JGEARL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000002982055	554417782	/nfs/dbraw/zinc/41/77/82/554417782.db2.gz	QSGLUFFYVLHCRO-LDADJPATSA-N	-2	0	464.474	3.116	50	30		JGEARL
N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2C(=O)[O-])CC1	ZINC000085593025	569711017	/nfs/dbraw/zinc/71/10/17/569711017.db2.gz	YDHNRGZPXAANJD-UHFFFAOYSA-N	-2	0	499.412	3.045	50	30		JGEARL
CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000013424349	555398358	/nfs/dbraw/zinc/39/83/58/555398358.db2.gz	LXQCTLXSALRYRO-KAUGCCGLSA-N	-2	0	456.476	3.481	50	30		JGEARL
O=C([O-])c1cccc(C(=O)ON2C(=O)CCC2=O)c1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000060272338	569608599	/nfs/dbraw/zinc/60/85/99/569608599.db2.gz	SPMNXOMEOUHNMC-UHFFFAOYSA-N	-2	0	473.393	3.189	50	30		JGEARL
O=C([N-]CCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100719378	569767568	/nfs/dbraw/zinc/76/75/68/569767568.db2.gz	FLHPCAVTMZPEEL-UHFFFAOYSA-N	-2	0	466.169	3.275	50	30		JGEARL
C#Cc1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cccc(C#C)c3)c(OC)cc2F)c1	ZINC000048289500	518366096	/nfs/dbraw/zinc/36/60/96/518366096.db2.gz	ZSPCBZCYNHWWHH-UHFFFAOYSA-N	-2	0	484.530	3.399	50	30		JGEARL
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000015721594	518775042	/nfs/dbraw/zinc/77/50/42/518775042.db2.gz	BGOFOVHACSQSIE-ZDUSSCGKSA-N	-2	0	474.555	3.354	50	30		JGEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000252677949	570094088	/nfs/dbraw/zinc/09/40/88/570094088.db2.gz	BKULYGKWNYMZML-YSBULBLGSA-N	-2	0	490.597	3.117	50	30		JGEARL
O=C([O-])c1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000100035725	569751729	/nfs/dbraw/zinc/75/17/29/569751729.db2.gz	TWOKNYRPKCLMAR-UHFFFAOYSA-N	-2	0	473.393	3.189	50	30		JGEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000101475562	569799000	/nfs/dbraw/zinc/79/90/00/569799000.db2.gz	VIQSBJOMLQLAKC-BSYVCWPDSA-N	-2	0	465.447	3.061	50	30	in-vitro	JGEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000253533145	570103171	/nfs/dbraw/zinc/10/31/71/570103171.db2.gz	BKULYGKWNYMZML-OBCMOJATSA-N	-2	0	490.597	3.117	50	30		JGEARL
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000002988818	518317577	/nfs/dbraw/zinc/31/75/77/518317577.db2.gz	XCTASCWOQNQLRO-MHWRWJLKSA-N	-2	0	468.849	3.115	50	30		JGEARL
O=C([O-])CN(CC(=O)[O-])[C@@H](CCCCNC(=O)CCCCCCCCCCCS)C(=O)[O-]	ZINC000044069000	527605046	/nfs/dbraw/zinc/60/50/46/527605046.db2.gz	DFNBCRSGLOPDAH-SFHVURJKSA-N	-3	0	476.636	3.028	50	30		JGEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000009659749	555363347	/nfs/dbraw/zinc/36/33/47/555363347.db2.gz	VIQSBJOMLQLAKC-ATJXCDBQSA-N	-2	0	465.447	3.061	50	30		JGEARL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000013881122	555639612	/nfs/dbraw/zinc/63/96/12/555639612.db2.gz	PIYRCUVUUHLZNK-RYRLBSNNSA-N	-2	0	456.476	3.479	50	30		JGEARL
CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[C@H](C1=C([O-])COC1=O)C1=C([O-])OCC1=O	ZINC000101368620	569794525	/nfs/dbraw/zinc/79/45/25/569794525.db2.gz	GRZQCUNXXLMZEI-LJQANCHMSA-N	-2	0	452.419	3.053	50	30		JGEARL
C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000009311400	519124745	/nfs/dbraw/zinc/12/47/45/519124745.db2.gz	QHSWYOXPLXYCON-WQRHYEAKSA-N	-2	0	466.515	3.027	50	30		JGEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000252462683	570081313	/nfs/dbraw/zinc/08/13/13/570081313.db2.gz	VIQSBJOMLQLAKC-UHFFFAOYSA-N	-2	0	465.447	3.061	50	30		JGEARL
Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000002766053	554333677	/nfs/dbraw/zinc/33/36/77/554333677.db2.gz	YOKLBOWVAIXFLC-FSJBWODESA-N	-2	0	455.492	3.111	50	30		JGEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000252677946	570094023	/nfs/dbraw/zinc/09/40/23/570094023.db2.gz	BKULYGKWNYMZML-AZFDKITHSA-N	-2	0	490.597	3.117	50	30		JGEARL
CCOC(=O)N1C/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)C1	ZINC000016407442	520923676	/nfs/dbraw/zinc/92/36/76/520923676.db2.gz	DWKAPQPMGKQPRO-UHWBUFEVSA-N	-2	0	495.484	3.122	50	30		JGEARL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000013881120	555639661	/nfs/dbraw/zinc/63/96/61/555639661.db2.gz	PIYRCUVUUHLZNK-JXTBGEAFSA-N	-2	0	456.476	3.479	50	30		JGEARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)cc1	ZINC000006055686	518477454	/nfs/dbraw/zinc/47/74/54/518477454.db2.gz	LHTTYCZRVCCTDX-UHFFFAOYSA-N	-2	0	479.561	3.466	50	30		JGEARL
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000002988845	519003594	/nfs/dbraw/zinc/00/35/94/519003594.db2.gz	FCJLCQJQBQEOFN-OQLLNIDSSA-N	-2	0	456.838	3.278	50	30		JGEARL
C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000009311396	519124780	/nfs/dbraw/zinc/12/47/80/519124780.db2.gz	USCAZKBPMRKHHR-UNOMPAQXSA-N	-2	0	480.542	3.281	50	30		JGEARL
O=C([O-])c1ccc(C(=O)ON2C(=O)CCC2=O)cc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000060272336	569608612	/nfs/dbraw/zinc/60/86/12/569608612.db2.gz	LXFOCXWFKJWFEP-UHFFFAOYSA-N	-2	0	473.393	3.189	50	30		JGEARL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000002979301	519126075	/nfs/dbraw/zinc/12/60/75/519126075.db2.gz	HZDDPFLBASSZAM-XDHOZWIPSA-N	-2	0	496.541	3.117	50	30		JGEARL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C(=O)[O-])c(O)c4)c3=O)n2)cc1	ZINC000012403902	523164567	/nfs/dbraw/zinc/16/45/67/523164567.db2.gz	IKXHSISXTRRTBS-MOHJPFBDSA-N	-2	0	451.464	3.413	50	30		JGEARL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000002947474	194176321	/nfs/dbraw/zinc/17/63/21/194176321.db2.gz	HGHKYSHJCSOORX-LICLKQGHSA-N	-2	0	470.865	3.207	50	30		JGEARL
N#CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4Cl)ccc3n2)CC1	ZINC000096493314	130106566	/nfs/dbraw/zinc/10/65/66/130106566.db2.gz	MMXCNHNNKOQDEY-UHFFFAOYSA-N	-2	0	499.980	3.423	50	30		JGEARL
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]N(c4cccc(C)c4)C3=O)o2)cc1	ZINC000032099629	556416213	/nfs/dbraw/zinc/41/62/13/556416213.db2.gz	AHZGYKKAOYBCEA-MOSHPQCFSA-N	-2	0	465.487	3.382	50	30		JGEARL
CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[C@@H](C1=C([O-])COC1=O)C1=C([O-])OCC1=O	ZINC000101368616	569794552	/nfs/dbraw/zinc/79/45/52/569794552.db2.gz	GRZQCUNXXLMZEI-IBGZPJMESA-N	-2	0	452.419	3.053	50	30		JGEARL