smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2ccc(S(=O)(=O)[N-]c3ccc(-n4nn[n-]c4=O)cc3)cc2oc1=O	ZINC000170610515	570866860	/nfs/dbraw/zinc/86/68/60/570866860.db2.gz	RQLOUYJIUUNBNA-UHFFFAOYSA-N	-2	1	388.365	0.201	50	0		GCAAML
Nc1nc(=S)[nH]c([O-])c1C(c1cccnc1)c1c(N)[nH]c(=S)[n-]c1=O	ZINC000008450674	530124143	/nfs/dbraw/zinc/12/41/43/530124143.db2.gz	RLZZRFRUHAEDIG-UHFFFAOYSA-N	-2	1	375.439	0.918	50	0		GCAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000101014128	638594705	/nfs/dbraw/zinc/59/47/05/638594705.db2.gz	GWZKVOFSEDYVEX-PSASIEDQSA-N	-2	1	381.142	0.833	50	0		GCAAML
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N(CC(=O)[O-])CC(C)C	ZINC000299751546	962939362	/nfs/dbraw/zinc/93/93/62/962939362.db2.gz	QXRQAUMANMKJQN-UHFFFAOYSA-N	-2	1	380.445	0.829	50	0		GCAAML
CC(N[C@H](Cc1cnc[nH]1)C(=O)[O-])=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000025183200	518476488	/nfs/dbraw/zinc/47/64/88/518476488.db2.gz	GZZVJYCLCVAPCV-XDPMZMSMSA-N	-2	1	397.391	0.860	50	0		GCAAML
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cn1	ZINC000023143861	570346582	/nfs/dbraw/zinc/34/65/82/570346582.db2.gz	GRXMLGKIWIEHIN-UHFFFAOYSA-N	-2	1	393.377	0.701	50	0		GCAAML
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000002111643	570950843	/nfs/dbraw/zinc/95/08/43/570950843.db2.gz	ARWOYNMARWJMCQ-KRWDZBQOSA-N	-2	1	390.392	0.691	50	0	biogenic	GCAAML
Cn1c(=O)c2c([O-])c(Sc3ccccc3C(=O)[O-])c(=O)n(C)c2n(C)c1=O	ZINC000019801225	570220742	/nfs/dbraw/zinc/22/07/42/570220742.db2.gz	IAOUKYOQFXXFDU-UHFFFAOYSA-N	-2	1	389.389	0.491	50	0		GCAAML
CS(=O)(=O)N1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036360602	570643066	/nfs/dbraw/zinc/64/30/66/570643066.db2.gz	SDZLGQPMVLTJMF-MRXNPFEDSA-N	-2	1	395.437	0.429	50	0		GCAAML
CN1C(=O)C[C@H](C(=O)[O-])C12CCN(Cc1cnc3c(C(=O)[O-])cnn3c1)CC2	ZINC000095377895	208170701	/nfs/dbraw/zinc/17/07/01/208170701.db2.gz	ALZWKJXIIHACMW-CYBMUJFWSA-N	-2	1	387.396	0.325	50	0		GCAAML
COC(=O)c1n[n-]c([N-]S(=O)(=O)c2ccc(OCC(F)(F)F)nc2)n1	ZINC000095466246	208188377	/nfs/dbraw/zinc/18/83/77/208188377.db2.gz	OHMCBEUEIWICHU-UHFFFAOYSA-N	-2	1	381.292	0.728	50	0		GCAAML
Cc1cc(C(=O)[O-])nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)n1	ZINC000091872733	136177196	/nfs/dbraw/zinc/17/71/96/136177196.db2.gz	QIALJHOJKKBAOA-HIFRSBDPSA-N	-2	1	378.429	0.875	50	0		GCAAML
Cc1ccc(-c2nc3[nH]c(=O)[n-]c([O-])c-3c2-c2c(N)[nH]c(=O)[nH]c2=O)c(C)c1	ZINC000008990795	1200302628	/nfs/dbraw/zinc/30/26/28/1200302628.db2.gz	CIFOBVMOFKWTDD-UHFFFAOYSA-N	-2	1	380.364	0.454	50	0		GCAAML
CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(Cc1cnc3c(C(=O)[O-])cnn3c1)CC2	ZINC000095377896	208169736	/nfs/dbraw/zinc/16/97/36/208169736.db2.gz	ALZWKJXIIHACMW-ZDUSSCGKSA-N	-2	1	387.396	0.325	50	0		GCAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000101014132	208384451	/nfs/dbraw/zinc/38/44/51/208384451.db2.gz	GWZKVOFSEDYVEX-SCZZXKLOSA-N	-2	1	381.142	0.833	50	0		GCAAML
Cc1ccc(-n2nc(C(=O)N3CCc4[nH]cnc4[C@H]3C(=O)[O-])c(=O)cc2[O-])cc1	ZINC000072476052	208029841	/nfs/dbraw/zinc/02/98/41/208029841.db2.gz	XGJWUPPNBYFETK-KRWDZBQOSA-N	-2	1	395.375	0.794	50	0		GCAAML
Cc1ccc(-n2nc(C(=O)N3CCc4[nH]cnc4[C@@H]3C(=O)[O-])c(=O)cc2[O-])cc1	ZINC000072476051	222264721	/nfs/dbraw/zinc/26/47/21/222264721.db2.gz	XGJWUPPNBYFETK-QGZVFWFLSA-N	-2	1	395.375	0.794	50	0		GCAAML
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	ZINC000002100859	570942292	/nfs/dbraw/zinc/94/22/92/570942292.db2.gz	DLSPEGRJURWCRI-ZDUSSCGKSA-N	-2	1	391.380	0.367	50	0	biogenic	GCAAML
CC(N[C@@H](Cc1cnc[nH]1)C(=O)[O-])=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000025183191	518476317	/nfs/dbraw/zinc/47/63/17/518476317.db2.gz	GZZVJYCLCVAPCV-AYYGCFCKSA-N	-2	1	397.391	0.860	50	0		GCAAML
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-]	ZINC000011867572	206839351	/nfs/dbraw/zinc/83/93/51/206839351.db2.gz	DLSPEGRJURWCRI-CYBMUJFWSA-N	-2	1	391.380	0.367	50	0		GCAAML
CS(=O)(=O)N1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036360601	570643110	/nfs/dbraw/zinc/64/31/10/570643110.db2.gz	SDZLGQPMVLTJMF-INIZCTEOSA-N	-2	1	395.437	0.429	50	0		GCAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000005067503	530271390	/nfs/dbraw/zinc/27/13/90/530271390.db2.gz	GWZKVOFSEDYVEX-WCBMZHEXSA-N	-2	1	381.142	0.833	50	0		GCAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000005067505	530271528	/nfs/dbraw/zinc/27/15/28/530271528.db2.gz	GWZKVOFSEDYVEX-WPRPVWTQSA-N	-2	1	381.142	0.833	50	0		GCAAML
Cc1ccc(C)c(-c2nc3[nH]c(=O)[n-]c([O-])c-3c2-c2c(N)[nH]c(=O)[nH]c2=O)c1	ZINC000008990136	221066491	/nfs/dbraw/zinc/06/64/91/221066491.db2.gz	SDSBWRDIOONUHZ-UHFFFAOYSA-N	-2	1	380.364	0.454	50	0		GCAAML