smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc(C(=O)[O-])c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)CC2	ZINC000013444040	132346861	/nfs/dbraw/zinc/34/68/61/132346861.db2.gz	NLTAFDGDIRUKLW-UHFFFAOYSA-N	-2	3	441.451	2.810	1	0		IFAFHL
Cc1nc(C(=O)[O-])c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)CC2	ZINC000013444040	132346862	/nfs/dbraw/zinc/34/68/62/132346862.db2.gz	NLTAFDGDIRUKLW-UHFFFAOYSA-N	-2	3	441.451	2.810	1	0		IFAFHL
O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NCP(=O)([O-])[O-])CCCC1	ZINC000026651096	563034580	/nfs/dbraw/zinc/03/45/80/563034580.db2.gz	IKNOVKGMOHXNDO-IBGZPJMESA-N	-3	3	446.440	2.503	1	0		IFAFHL
CS(=O)(=O)[N-]c1cc([C@H](O)CN[C@@H](Cc2ccccc2)c2nccs2)ccc1[O-]	ZINC000026830064	563037110	/nfs/dbraw/zinc/03/71/10/563037110.db2.gz	FEAIEGLSRLTACR-PKOBYXMFSA-N	-2	3	433.555	2.827	1	0		IFAFHL
CC(C)Cn1c([O-])c2[n-]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2nc1=O	ZINC000029037365	563071607	/nfs/dbraw/zinc/07/16/07/563071607.db2.gz	CSYIINADKKUNIM-UHFFFAOYSA-N	-2	3	431.456	2.636	1	0		IFAFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4[O-])CC3)cc21	ZINC000045318095	563130032	/nfs/dbraw/zinc/13/00/32/563130032.db2.gz	SEZDCOKKNLHZSZ-UHFFFAOYSA-N	-2	3	439.443	2.527	1	0		IFAFHL
Cc1cc(C)nc(Sc2cc(=O)c3c([O-])cc([O-])c([C@@H]4CCN(C)C[C@H]4O)c3o2)n1	ZINC000058601955	563145782	/nfs/dbraw/zinc/14/57/82/563145782.db2.gz	SVSLKZGKLLNZJL-MLGOLLRUSA-N	-2	3	429.498	2.542	1	0		IFAFHL
Cc1nc(C(=O)[O-])nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013444043	132346858	/nfs/dbraw/zinc/34/68/58/132346858.db2.gz	XEFVTGUJJUZLJM-UHFFFAOYSA-N	-2	3	441.451	2.810	1	0		IFAFHL
Cc1nc(C(=O)[O-])nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013444043	132346859	/nfs/dbraw/zinc/34/68/59/132346859.db2.gz	XEFVTGUJJUZLJM-UHFFFAOYSA-N	-2	3	441.451	2.810	1	0		IFAFHL
O=C([N-]CCCCN(CCC[N-]C(=O)C(F)(F)F)C(=O)c1ccccc1)C(F)(F)F	ZINC000005834363	562945048	/nfs/dbraw/zinc/94/50/48/562945048.db2.gz	RYICIJADPQFEPF-UHFFFAOYSA-N	-2	3	441.372	2.656	1	0		IFAFHL
COCCc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1	ZINC000013832790	563011412	/nfs/dbraw/zinc/01/14/12/563011412.db2.gz	KQXWOHJRNGPSKO-UHFFFAOYSA-N	-2	3	431.456	2.823	1	0		IFAFHL
COCCc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1	ZINC000013832790	563011414	/nfs/dbraw/zinc/01/14/14/563011414.db2.gz	KQXWOHJRNGPSKO-UHFFFAOYSA-N	-2	3	431.456	2.823	1	0		IFAFHL
O=C([O-])[C@@H]1CN(CCCP(=O)([O-])[O-])CC[N@@H+]1CCC(c1ccccc1)c1ccccc1	ZINC000026737345	563036123	/nfs/dbraw/zinc/03/61/23/563036123.db2.gz	VDQHHCNKARUPDD-QFIPXVFZSA-N	-2	3	446.484	2.847	1	0		IFAFHL
O=C([O-])[C@@H]1CN(CCCP(=O)([O-])[O-])CC[N@H+]1CCC(c1ccccc1)c1ccccc1	ZINC000026737345	563036125	/nfs/dbraw/zinc/03/61/25/563036125.db2.gz	VDQHHCNKARUPDD-QFIPXVFZSA-N	-2	3	446.484	2.847	1	0		IFAFHL
Cc1cc(C(=O)N2CC(O)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-]	ZINC000040891884	563109985	/nfs/dbraw/zinc/10/99/85/563109985.db2.gz	WGQJLWUFEODORK-SFHVURJKSA-N	-2	3	430.888	2.854	1	0		IFAFHL
O=C([O-])C1=C(NC(=O)C(F)(F)C(F)(F)c2nc(-c3ccc([O-])cn3)no2)CCCC1	ZINC000049036519	563136479	/nfs/dbraw/zinc/13/64/79/563136479.db2.gz	PSKPOJIUOVATKK-UHFFFAOYSA-N	-2	3	430.314	2.593	1	0		IFAFHL
CCCc1nc(CO)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013737980	563002706	/nfs/dbraw/zinc/00/27/06/563002706.db2.gz	SCRQVKNUUSRLKG-UHFFFAOYSA-N	-2	3	442.483	2.713	1	0		IFAFHL
CCCc1nc(CO)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013737980	563002708	/nfs/dbraw/zinc/00/27/08/563002708.db2.gz	SCRQVKNUUSRLKG-UHFFFAOYSA-N	-2	3	442.483	2.713	1	0		IFAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccnc4)c3[O-])nc2c1	ZINC000014957050	563015935	/nfs/dbraw/zinc/01/59/35/563015935.db2.gz	MURBWCHGWQNSHJ-HNNXBMFYSA-N	-2	3	445.435	2.924	1	0		IFAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccnc4)c3[O-])[nH]c2c1	ZINC000014957050	563015936	/nfs/dbraw/zinc/01/59/36/563015936.db2.gz	MURBWCHGWQNSHJ-HNNXBMFYSA-N	-2	3	445.435	2.924	1	0		IFAFHL
CCCC[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026651361	563034695	/nfs/dbraw/zinc/03/46/95/563034695.db2.gz	VVIGQDQMSRGEBC-PMACEKPBSA-N	-3	3	448.456	2.749	1	0		IFAFHL
CC(C)(C)[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026662219	563034994	/nfs/dbraw/zinc/03/49/94/563034994.db2.gz	XFGVZQGVPSMUPV-RBUKOAKNSA-N	-3	3	448.456	2.605	1	0		IFAFHL
CC(C)C[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026664925	563035110	/nfs/dbraw/zinc/03/51/10/563035110.db2.gz	ATVSTHAKNHXDKP-PMACEKPBSA-N	-3	3	448.456	2.605	1	0		IFAFHL
O=C([O-])[C@H]1CN(CCCP(=O)([O-])[O-])CC[N@@H+]1CCC(c1ccccc1)c1ccccc1	ZINC000026737351	563036183	/nfs/dbraw/zinc/03/61/83/563036183.db2.gz	VDQHHCNKARUPDD-JOCHJYFZSA-N	-2	3	446.484	2.847	1	0		IFAFHL
O=C([O-])[C@H]1CN(CCCP(=O)([O-])[O-])CC[N@H+]1CCC(c1ccccc1)c1ccccc1	ZINC000026737351	563036185	/nfs/dbraw/zinc/03/61/85/563036185.db2.gz	VDQHHCNKARUPDD-JOCHJYFZSA-N	-2	3	446.484	2.847	1	0		IFAFHL
Cc1ccc2ccc(C(=O)NCCNC(=O)c3ccc4ccc(C)nc4c3[O-])c([O-])c2n1	ZINC000040878743	563109655	/nfs/dbraw/zinc/10/96/55/563109655.db2.gz	UKXQYSHUMMRKCJ-UHFFFAOYSA-N	-2	3	430.464	2.971	1	0		IFAFHL
CCCCc1nn([C@@H](C)C(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832685	563011468	/nfs/dbraw/zinc/01/14/68/563011468.db2.gz	AXEIUUWKJNJHAE-HNNXBMFYSA-N	-2	3	447.499	2.928	1	0		IFAFHL
CCCCc1nn([C@@H](C)C(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832685	563011470	/nfs/dbraw/zinc/01/14/70/563011470.db2.gz	AXEIUUWKJNJHAE-HNNXBMFYSA-N	-2	3	447.499	2.928	1	0		IFAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccnc4)c3[O-])nc2c1	ZINC000014957046	563015925	/nfs/dbraw/zinc/01/59/25/563015925.db2.gz	MURBWCHGWQNSHJ-OAHLLOKOSA-N	-2	3	445.435	2.924	1	0		IFAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccnc4)c3[O-])[nH]c2c1	ZINC000014957046	563015926	/nfs/dbraw/zinc/01/59/26/563015926.db2.gz	MURBWCHGWQNSHJ-OAHLLOKOSA-N	-2	3	445.435	2.924	1	0		IFAFHL
CS(=O)(=O)[N-]c1cc([C@H](O)CN[C@H](Cc2ccccc2)c2nccs2)ccc1[O-]	ZINC000026830071	563037182	/nfs/dbraw/zinc/03/71/82/563037182.db2.gz	FEAIEGLSRLTACR-IEBWSBKVSA-N	-2	3	433.555	2.827	1	0		IFAFHL
CC[C@H](C)[C@@H](N[C@@H](C)C(=O)[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026655978	563034803	/nfs/dbraw/zinc/03/48/03/563034803.db2.gz	REUFMJWXJQZYAJ-SNHGZMDHSA-N	-2	3	426.513	2.943	1	0		IFAFHL
COc1ccc(CCc2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)([O-])[O-])cc2)cc1	ZINC000028643030	563060582	/nfs/dbraw/zinc/06/05/82/563060582.db2.gz	AGSXHHFUSDGSSO-LJQANCHMSA-N	-2	3	427.459	2.919	1	0		IFAFHL
CCOC(=O)C(=O)Oc1ccc(-c2c(=O)c3c([O-])cc([O-])cc3oc2C(=O)OCC)cc1	ZINC000040939474	563113349	/nfs/dbraw/zinc/11/33/49/563113349.db2.gz	ZFVANSRVZVDYRK-UHFFFAOYSA-N	-2	3	442.376	2.516	1	0		IFAFHL
CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000029347333	563078737	/nfs/dbraw/zinc/07/87/37/563078737.db2.gz	YUTFDOKLZTWOIW-FSSWDIPSSA-N	-2	3	440.540	2.889	1	0		IFAFHL
CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000029347325	563078742	/nfs/dbraw/zinc/07/87/42/563078742.db2.gz	YUTFDOKLZTWOIW-FKBYEOEOSA-N	-2	3	440.540	2.889	1	0		IFAFHL
CCCCc1nn([C@H](C)C(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832686	563011431	/nfs/dbraw/zinc/01/14/31/563011431.db2.gz	AXEIUUWKJNJHAE-OAHLLOKOSA-N	-2	3	447.499	2.928	1	0		IFAFHL
CCCCc1nn([C@H](C)C(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832686	563011433	/nfs/dbraw/zinc/01/14/33/563011433.db2.gz	AXEIUUWKJNJHAE-OAHLLOKOSA-N	-2	3	447.499	2.928	1	0		IFAFHL
Cc1cc(C)nc(Sc2cc(=O)c3c([O-])cc([O-])c([C@@H]4CCN(C)C[C@@H]4O)c3o2)n1	ZINC000014945071	563015240	/nfs/dbraw/zinc/01/52/40/563015240.db2.gz	SVSLKZGKLLNZJL-WBMJQRKESA-N	-2	3	429.498	2.542	1	0		IFAFHL
Cc1cc(C)nc(Sc2cc(=O)c3c([O-])cc([O-])c([C@H]4CCN(C)C[C@@H]4O)c3o2)n1	ZINC000014945073	563015206	/nfs/dbraw/zinc/01/52/06/563015206.db2.gz	SVSLKZGKLLNZJL-LRDDRELGSA-N	-2	3	429.498	2.542	1	0		IFAFHL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)[O-]	ZINC000040801787	563106819	/nfs/dbraw/zinc/10/68/19/563106819.db2.gz	XIDKYOYUSIBSHS-FIRPJDEBSA-N	-2	3	430.545	2.933	1	0		IFAFHL
Cc1cc(C)nc(Sc2cc(=O)c3c([O-])cc([O-])c([C@H]4CCN(C)C[C@H]4O)c3o2)n1	ZINC000013834666	563012087	/nfs/dbraw/zinc/01/20/87/563012087.db2.gz	SVSLKZGKLLNZJL-BLLLJJGKSA-N	-2	3	429.498	2.542	1	0		IFAFHL
CC(C)[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)[O-]	ZINC000026654461	563034807	/nfs/dbraw/zinc/03/48/07/563034807.db2.gz	OSTXOFBATBEQSL-OALUTQOASA-N	-3	3	440.477	2.596	1	0		IFAFHL
COCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)ncc1C(=O)[O-]	ZINC000013832799	563011404	/nfs/dbraw/zinc/01/14/04/563011404.db2.gz	UJRHILJVNPARFI-UHFFFAOYSA-N	-2	3	445.483	2.983	1	0		IFAFHL
COCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)ncc1C(=O)[O-]	ZINC000013832799	563011406	/nfs/dbraw/zinc/01/14/06/563011406.db2.gz	UJRHILJVNPARFI-UHFFFAOYSA-N	-2	3	445.483	2.983	1	0		IFAFHL
CC[C@@H](C)[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026649315	563034568	/nfs/dbraw/zinc/03/45/68/563034568.db2.gz	KSDXHWOIFKMBGX-XPGWFJOJSA-N	-3	3	448.456	2.605	1	0		IFAFHL
COc1ccc(CCC(=O)c2c(O)cc(OCCCP(=O)([O-])[O-])cc2O)cc1O	ZINC000027425444	563042207	/nfs/dbraw/zinc/04/22/07/563042207.db2.gz	QZCQLDNUGVQVDR-UHFFFAOYSA-N	-2	3	426.358	2.574	1	0		IFAFHL
CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040651222	563105828	/nfs/dbraw/zinc/10/58/28/563105828.db2.gz	YUTFDOKLZTWOIW-FDFHNCONSA-N	-2	3	440.540	2.889	1	0		IFAFHL
CC[C@H](C)[C@H](N[C@@H](C)C(=O)[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026655983	563034821	/nfs/dbraw/zinc/03/48/21/563034821.db2.gz	REUFMJWXJQZYAJ-LRGYGIHKSA-N	-2	3	426.513	2.943	1	0		IFAFHL
O=c1[n-]c(=O)n(-c2cc(Br)c([O-])c(Br)c2)cc1Br	ZINC000001018000	562920027	/nfs/dbraw/zinc/92/00/27/562920027.db2.gz	NESLCWYSRITRCH-UHFFFAOYSA-N	-2	3	440.873	2.519	3	0		IFAFHL
O=C([O-])c1nc(-c2sccc2[N-]S(=O)(=O)c2ccc3ccccc3c2)[nH]c(=O)c1[O-]	ZINC000003582757	562936529	/nfs/dbraw/zinc/93/65/29/562936529.db2.gz	DSGPMSDUSJPPQB-UHFFFAOYSA-N	-3	3	443.462	2.856	1	0		IFAFHL
O=C([O-])c1nc(-c2sccc2[N-]S(=O)(=O)c2ccc3ccccc3c2)[n-]c(=O)c1O	ZINC000003582757	562936531	/nfs/dbraw/zinc/93/65/31/562936531.db2.gz	DSGPMSDUSJPPQB-UHFFFAOYSA-N	-3	3	443.462	2.856	1	0		IFAFHL
CCCCc1nc2c(c(=O)[nH][n-]c2=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000025971653	563027806	/nfs/dbraw/zinc/02/78/06/563027806.db2.gz	WYORVCBZFIMQEE-UHFFFAOYSA-N	-2	3	442.483	2.651	1	0		IFAFHL
CCCCc1nc2c(c(=O)[nH][n-]c2=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000025971653	563027807	/nfs/dbraw/zinc/02/78/07/563027807.db2.gz	WYORVCBZFIMQEE-UHFFFAOYSA-N	-2	3	442.483	2.651	1	0		IFAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2nccs2)ccc1[O-]	ZINC000026830068	563037117	/nfs/dbraw/zinc/03/71/17/563037117.db2.gz	FEAIEGLSRLTACR-MJGOQNOKSA-N	-2	3	433.555	2.827	1	0		IFAFHL
Cc1cc(C(=O)N2CC(O)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-]	ZINC000040891886	563110033	/nfs/dbraw/zinc/11/00/33/563110033.db2.gz	WGQJLWUFEODORK-GOSISDBHSA-N	-2	3	430.888	2.854	1	0		IFAFHL
C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCCCc2cccs2)cc1	ZINC000040899937	563110900	/nfs/dbraw/zinc/11/09/00/563110900.db2.gz	CQHLHKGLJUEABQ-SFHVURJKSA-N	-2	3	428.447	2.915	1	0		IFAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)CN[C@@H](Cc2ccccc2)c2nccs2)ccc1[O-]	ZINC000026830060	563037097	/nfs/dbraw/zinc/03/70/97/563037097.db2.gz	FEAIEGLSRLTACR-HKUYNNGSSA-N	-2	3	433.555	2.827	1	0		IFAFHL