smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(N)c(NC(=O)CN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000009163636	561708823	/nfs/dbraw/zinc/70/88/23/561708823.db2.gz	OEVMMUYVDUCNIA-QHIDJRCQSA-O	-1	1	638.669	-2.752	1	30		KAEFMM
NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013455551	561713658	/nfs/dbraw/zinc/71/36/58/561713658.db2.gz	YJWSFRWGHUOKEX-KKUMJFAQSA-N	-1	1	509.520	-3.039	1	30		KAEFMM
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CN)C(=O)[O-]	ZINC000013455564	561713616	/nfs/dbraw/zinc/71/36/16/561713616.db2.gz	ZAWWBRCHHMNZIJ-AVGNSLFASA-N	-1	1	516.556	-3.825	1	30		KAEFMM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CN)C(=O)[O-]	ZINC000013455567	561713587	/nfs/dbraw/zinc/71/35/87/561713587.db2.gz	OLVDWCZCVVGDHW-PGUXBMHVSA-N	-1	1	502.529	-4.215	1	30		KAEFMM
CC(=O)N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)[O-])NC(=O)[C@H](Cc2cnc[nH]2)N2C(=O)[C@H](C[C@H]2O)NC(=O)[C@H]2CCCN2C1=O	ZINC000024693311	561762437	/nfs/dbraw/zinc/76/24/37/561762437.db2.gz	FOZYKTUSOWWQGR-KNPYFFGGSA-N	-1	1	674.716	-3.184	1	30	in-vivo	KAEFMM
NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026165299	561769044	/nfs/dbraw/zinc/76/90/44/561769044.db2.gz	OBLNMUKJWUIHTD-JYJNAYRXSA-N	-1	1	566.572	-3.923	1	30		KAEFMM
NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026172977	561770389	/nfs/dbraw/zinc/77/03/89/561770389.db2.gz	LAWVRGYBVSVDED-JYJNAYRXSA-N	-1	1	550.573	-3.629	1	30		KAEFMM
C=CCn1c(=O)n([C@@H]2O[C@@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[n-]c(=O)c21	ZINC000027109622	561841086	/nfs/dbraw/zinc/84/10/86/561841086.db2.gz	BOTHWUQNKRHPNZ-LLJRXWLJSA-N	-1	1	627.560	-2.139	1	30		KAEFMM
C=CCn1c(=O)n([C@H]2O[C@@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[n-]c(=O)c21	ZINC000027109624	561841176	/nfs/dbraw/zinc/84/11/76/561841176.db2.gz	BOTHWUQNKRHPNZ-OIGXZWDISA-N	-1	1	627.560	-2.139	1	30		KAEFMM
C=CCn1c(=O)n([C@@H]2O[C@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[n-]c(=O)c21	ZINC000027109625	561841092	/nfs/dbraw/zinc/84/10/92/561841092.db2.gz	BOTHWUQNKRHPNZ-HYYMDVBZSA-N	-1	1	627.560	-2.139	1	30		KAEFMM
C=CCn1c(=O)n([C@H]2O[C@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[n-]c(=O)c21	ZINC000027109627	561841151	/nfs/dbraw/zinc/84/11/51/561841151.db2.gz	BOTHWUQNKRHPNZ-SZNHJCNSSA-N	-1	1	627.560	-2.139	1	30		KAEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000028015639	561897282	/nfs/dbraw/zinc/89/72/82/561897282.db2.gz	OQQGASPNDRAVSY-LWYYNNOASA-N	-1	1	621.645	-3.101	1	30		KAEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)[O-]	ZINC000028016790	561897567	/nfs/dbraw/zinc/89/75/67/561897567.db2.gz	URZSBXLQDOXBNC-BZSNNMDCSA-N	-1	1	534.567	-1.578	1	30		KAEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1	ZINC000028088378	561899527	/nfs/dbraw/zinc/89/95/27/561899527.db2.gz	RIMQEXLYYJJLRV-OJJQZRKESA-N	-1	1	683.716	-1.015	1	30		KAEFMM
Cn1c(N)c(CN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000029060493	561995658	/nfs/dbraw/zinc/99/56/58/561995658.db2.gz	AOIZTISLFXXMNK-IVNFECSRSA-O	-1	1	595.644	-2.190	1	30		KAEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1	ZINC000029482733	562027603	/nfs/dbraw/zinc/02/76/03/562027603.db2.gz	UBQNNQTULRYVNN-IBGZPJMESA-N	-1	1	620.674	-1.461	1	30		KAEFMM
NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000038989356	562072560	/nfs/dbraw/zinc/07/25/60/562072560.db2.gz	FLHCHHMYNKVLLP-XUXIUFHCSA-N	-1	1	674.673	-6.858	1	30		KAEFMM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000043532313	562649370	/nfs/dbraw/zinc/64/93/70/562649370.db2.gz	PTPUCXITLZRKFR-DOZDZGCYSA-N	-1	1	619.745	-1.097	1	30		KAEFMM
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C(C(=O)c2ccc([O-])cc2)C(=O)O1	ZINC000044431669	562657906	/nfs/dbraw/zinc/65/79/06/562657906.db2.gz	POWUQYYCVSQIAC-CMLHHFLRSA-N	-1	1	546.481	-1.171	1	30		KAEFMM
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=CCC(C)=O)C(=O)[O-]	ZINC000049695213	562670270	/nfs/dbraw/zinc/67/02/70/562670270.db2.gz	YHVVEBMZUCEDGA-IKIVGZGVSA-N	-1	1	640.735	-1.600	1	30		KAEFMM
CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-])[C@@H](C)CC	ZINC000049803714	562686202	/nfs/dbraw/zinc/68/62/02/562686202.db2.gz	GXSBARPPPVHXQZ-QHXHSKPESA-N	-1	1	708.711	-3.762	1	30		KAEFMM
C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=[NH2+])[N-]C(=O)NC)NC(=O)[C@@H](C)NC(C)=O)C(=O)[O-]	ZINC000049898187	562692311	/nfs/dbraw/zinc/69/23/11/562692311.db2.gz	VBZZFLKJINORQB-PVSGBFIBSA-N	-1	1	660.729	-1.012	1	30		KAEFMM
NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000084688520	562749213	/nfs/dbraw/zinc/74/92/13/562749213.db2.gz	UZWDEUWPVJBZGA-HPWZINAISA-N	-1	1	589.591	-1.587	1	30		KAEFMM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000095544765	562757830	/nfs/dbraw/zinc/75/78/30/562757830.db2.gz	SVGWRHZEORBFCL-FRSCJGFNSA-N	-1	1	765.935	-1.175	1	30		KAEFMM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095608659	562783628	/nfs/dbraw/zinc/78/36/28/562783628.db2.gz	CUBDLARCQBCTJF-LQDRYOBXSA-N	-1	1	813.911	-4.699	1	30		KAEFMM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095608662	562783639	/nfs/dbraw/zinc/78/36/39/562783639.db2.gz	GQGVKKOWVNVJMB-KGRAHGMMSA-N	-1	1	766.813	-3.059	1	30		KAEFMM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095608717	562783661	/nfs/dbraw/zinc/78/36/61/562783661.db2.gz	SJDDKDLZCRNNBD-CPFNYCBMSA-N	-1	1	805.850	-2.578	1	30		KAEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccc(O)cc1	ZINC000095612566	562785623	/nfs/dbraw/zinc/78/56/23/562785623.db2.gz	REFAXPMFIMNBJU-GWLNPJFHSA-N	-1	1	839.857	-2.368	1	30		KAEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccc(O)cc1	ZINC000095612567	562785625	/nfs/dbraw/zinc/78/56/25/562785625.db2.gz	REFAXPMFIMNBJU-AVQBUCCGSA-N	-1	1	839.857	-2.368	1	30		KAEFMM
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000095612629	562785716	/nfs/dbraw/zinc/78/57/16/562785716.db2.gz	BGWOEVIEUJQEKQ-DYKIIFRCSA-N	-1	1	762.844	-4.543	1	30		KAEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccccc1	ZINC000095614292	562786526	/nfs/dbraw/zinc/78/65/26/562786526.db2.gz	VQOZTSWEOYDOHX-VATZVYCJSA-N	-1	1	823.858	-2.074	1	30		KAEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccccc1	ZINC000095614293	562786547	/nfs/dbraw/zinc/78/65/47/562786547.db2.gz	VQOZTSWEOYDOHX-DANMFPNBSA-N	-1	1	823.858	-2.074	1	30		KAEFMM
C[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095615110	562787117	/nfs/dbraw/zinc/78/71/17/562787117.db2.gz	RKRJBYDGSGVOAT-PRMJJDQESA-N	-1	1	742.772	-2.444	1	30		KAEFMM
NC(=O)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095615466	562787304	/nfs/dbraw/zinc/78/73/04/562787304.db2.gz	VSNJPSVRZTZKAL-VUBDRERZSA-N	-1	1	801.865	-2.651	1	30		KAEFMM
CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N([O-])[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N[C@H](C)C(=O)O[C@H]2C)O[C@@H]1C	ZINC000096902594	562797495	/nfs/dbraw/zinc/79/74/95/562797495.db2.gz	HQNNPHZAPYTZQF-WGQJUSAQSA-N	-1	1	796.920	-1.674	1	30		KAEFMM
CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N([O-])[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N[C@H](C)C(=O)O[C@@H]2C)O[C@@H]1C	ZINC000096902595	562797478	/nfs/dbraw/zinc/79/74/78/562797478.db2.gz	HQNNPHZAPYTZQF-OXYWXOANSA-N	-1	1	796.920	-1.674	1	30		KAEFMM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000096902681	562797585	/nfs/dbraw/zinc/79/75/85/562797585.db2.gz	CMICJKMVJIKNTH-WGLQCKHLSA-N	-1	1	605.693	-1.125	1	30		KAEFMM
CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@H]2COC(=O)[C@@H](C)NC(=O)[C@@H]3CCCNN3C(=O)CNC(=O)[C@H](C)N([O-])C(=O)[C@H]3CCCNN3C2=O)O[C@@H]1C	ZINC000096904303	562798271	/nfs/dbraw/zinc/79/82/71/562798271.db2.gz	PMFLTBZUZNYVGM-VWOIOWADSA-N	-1	1	782.893	-2.063	1	30		KAEFMM
Nc1nc(/C(=N/OCc2nn[nH]n2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096916285	562801207	/nfs/dbraw/zinc/80/12/07/562801207.db2.gz	MPRNCTGOQGVZPA-YYTACKKMSA-N	-1	1	628.566	-3.738	1	30		KAEFMM
CN(C)c1cc(NC(=O)CN)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101228829	562810036	/nfs/dbraw/zinc/81/00/36/562810036.db2.gz	DVBFWKSDMBPLND-AFNFMGDBSA-N	-1	1	529.550	-1.073	1	30		KAEFMM
CN(C)c1cc(NC(=O)CN)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101228832	562810039	/nfs/dbraw/zinc/81/00/39/562810039.db2.gz	DVBFWKSDMBPLND-ZZIKGRNJSA-N	-1	1	529.550	-1.073	1	30		KAEFMM
CN(C)c1cc(NC(=O)CN)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101228837	562810050	/nfs/dbraw/zinc/81/00/50/562810050.db2.gz	DVBFWKSDMBPLND-IIAITADPSA-N	-1	1	529.550	-1.073	1	30		KAEFMM
CN(C)c1cc(NC(=O)CN)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101228841	562810030	/nfs/dbraw/zinc/81/00/30/562810030.db2.gz	DVBFWKSDMBPLND-DQNUIZSNSA-N	-1	1	529.550	-1.073	1	30		KAEFMM
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000150600553	562847116	/nfs/dbraw/zinc/84/71/16/562847116.db2.gz	OLZADMJIRVOHNG-SXYSDOLCSA-N	-1	1	653.759	-2.207	1	30		KAEFMM
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H]([NH2+]Cc2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299870976	562895591	/nfs/dbraw/zinc/89/55/91/562895591.db2.gz	XINWOFVDGOTFKZ-JOSHZHKASA-N	-1	1	683.682	-1.824	1	30		KAEFMM
N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000473127337	562899834	/nfs/dbraw/zinc/89/98/34/562899834.db2.gz	VURJNZUPIPPBFM-ACRUOGEOSA-N	-1	1	602.670	-2.163	1	30		KAEFMM
C#CCOCCOCCOCCNc1nc(OC)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@H](N)CO)nn3)CC2)n1	ZINC000038154256	562067829	/nfs/dbraw/zinc/06/78/29/562067829.db2.gz	OVYVFFSRQFRGJN-CTNGQTDRSA-N	-1	1	620.668	-1.687	3	30		KAEFMM
C#CCOCCOCCOCCNc1nc(OC)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@@H](N)CO)nn3)CC2)n1	ZINC000038154257	562067781	/nfs/dbraw/zinc/06/77/81/562067781.db2.gz	OVYVFFSRQFRGJN-FPOVZHCZSA-N	-1	1	620.668	-1.687	3	30		KAEFMM