smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3	ZINC000025980957	561763779	/nfs/dbraw/zinc/76/37/79/561763779.db2.gz	TUGRHJMHLNWTQU-LOSJGSFVSA-N	0	0	715.763	0.693	1	5		KCBFRN
CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3	ZINC000025980966	561763852	/nfs/dbraw/zinc/76/38/52/561763852.db2.gz	TUGRHJMHLNWTQU-DQEYMECFSA-N	0	0	715.763	0.693	1	5		KCBFRN
C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C	ZINC000026022477	561766810	/nfs/dbraw/zinc/76/68/10/561766810.db2.gz	UCFCDKKUOXQTBD-KKUMJFAQSA-N	0	0	561.596	0.994	1	5		KCBFRN
CCOC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C	ZINC000026474588	561790956	/nfs/dbraw/zinc/79/09/56/561790956.db2.gz	BYLMLBNZGUUZRW-DVWBAYGPSA-N	0	0	564.640	0.914	1	5		KCBFRN
CCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OCC	ZINC000026749029	561819388	/nfs/dbraw/zinc/81/93/88/561819388.db2.gz	DUJYDQJMDBTHOL-ZIAGYGMSSA-N	0	0	529.528	0.430	1	5		KCBFRN
CCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OCC	ZINC000026749034	561819395	/nfs/dbraw/zinc/81/93/95/561819395.db2.gz	DUJYDQJMDBTHOL-KGLIPLIRSA-N	0	0	529.528	0.430	1	5		KCBFRN
CCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OCC	ZINC000026749038	561819405	/nfs/dbraw/zinc/81/94/05/561819405.db2.gz	DUJYDQJMDBTHOL-UONOGXRCSA-N	0	0	529.528	0.430	1	5		KCBFRN
CCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OCC	ZINC000026749043	561819376	/nfs/dbraw/zinc/81/93/76/561819376.db2.gz	DUJYDQJMDBTHOL-KBPBESRZSA-N	0	0	529.528	0.430	1	5		KCBFRN
CC(=O)N[C@@H](C)C(=O)NCC(=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000027305495	561849630	/nfs/dbraw/zinc/84/96/30/561849630.db2.gz	RKHCXMOFGGKXCU-PDIWNELESA-N	0	0	580.598	0.462	1	5		KCBFRN
CC(=O)N[C@@H](C)C(=O)NCC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000027305500	561849607	/nfs/dbraw/zinc/84/96/07/561849607.db2.gz	RKHCXMOFGGKXCU-RTFZILSDSA-N	0	0	580.598	0.462	1	5		KCBFRN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCO)c(=O)nc1-2)OC(C)=O	ZINC000028818877	561965389	/nfs/dbraw/zinc/96/53/89/561965389.db2.gz	DBFXCMWTGHNVMH-GPXNEJASSA-N	0	0	588.570	0.025	1	5		KCBFRN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCO)c(=O)nc1-2)OC(C)=O	ZINC000028818881	561965471	/nfs/dbraw/zinc/96/54/71/561965471.db2.gz	DBFXCMWTGHNVMH-AOHZBQACSA-N	0	0	588.570	0.025	1	5		KCBFRN
O=c1c2ccc3c(=O)n(CCCN4CCOCC4)c(=O)c4c(NCCCN5CCOCC5)cc(c(=O)n1CCCN1CCOCC1)c2c34	ZINC000029041142	561990965	/nfs/dbraw/zinc/99/09/65/561990965.db2.gz	SRLXDJRBNDFNKW-UHFFFAOYSA-N	0	0	662.788	0.644	1	5		KCBFRN
CC(=O)OC[C@H]1O[C@@H](NC(=S)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000044404712	562656520	/nfs/dbraw/zinc/65/65/20/562656520.db2.gz	KRQIIZJALMIIFE-OUUBHVDSSA-N	0	0	587.520	0.377	1	5		KCBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@H](O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1	ZINC000045284199	562660074	/nfs/dbraw/zinc/66/00/74/562660074.db2.gz	WMMGSNTWYGCJGL-ROUUACIJSA-N	0	0	505.507	0.575	1	5		KCBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@@H](O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1	ZINC000045284201	562660109	/nfs/dbraw/zinc/66/01/09/562660109.db2.gz	WMMGSNTWYGCJGL-MSOLQXFVSA-N	0	0	505.507	0.575	1	5		KCBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@@H](O)Cn4c(C)ncc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1	ZINC000045285277	562660163	/nfs/dbraw/zinc/66/01/63/562660163.db2.gz	UYWCJAUYDYZBTQ-MOPGFXCFSA-N	0	0	519.534	0.883	1	5		KCBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@H](O)Cn4c(C)ncc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1	ZINC000045285281	562660168	/nfs/dbraw/zinc/66/01/68/562660168.db2.gz	UYWCJAUYDYZBTQ-OALUTQOASA-N	0	0	519.534	0.883	1	5		KCBFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCCCCNc2ccc([N+](=O)[O-])c3nonc32)[C@H](O)[C@@H]1O	ZINC000049771517	562678164	/nfs/dbraw/zinc/67/81/64/562678164.db2.gz	SUIHHSFSJCVDHT-RQXXJAGISA-N	0	0	542.513	0.330	1	5		KCBFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NCCCCNc2ccc([N+](=O)[O-])c3nonc32)[C@H](O)[C@@H]1O	ZINC000049771518	562678156	/nfs/dbraw/zinc/67/81/56/562678156.db2.gz	SUIHHSFSJCVDHT-SUWCGCSTSA-N	0	0	542.513	0.330	1	5		KCBFRN
O=[N+]([O-])c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCc2cccc(I)c2)n1	ZINC000049774576	562678636	/nfs/dbraw/zinc/67/86/36/562678636.db2.gz	XWAJYBMMONGQBY-XNIJJKJLSA-N	0	0	528.263	0.563	1	5		KCBFRN
COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(NC(C)=O)c1)C(C)C	ZINC000049774970	562678827	/nfs/dbraw/zinc/67/88/27/562678827.db2.gz	UOJSNSALKCBPOP-LDQXTDLNSA-N	0	0	562.580	0.222	1	5		KCBFRN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCO)c(=O)nc1-2)OC(C)=O	ZINC000058692521	562701577	/nfs/dbraw/zinc/70/15/77/562701577.db2.gz	DBFXCMWTGHNVMH-FIXSFTCYSA-N	0	0	588.570	0.025	1	5		KCBFRN
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(OC[C@@H]2CO2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000072138126	562728634	/nfs/dbraw/zinc/72/86/34/562728634.db2.gz	VHIMOTFJXFVVLS-CQFOHPLSSA-N	0	0	660.802	0.804	1	5		KCBFRN
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(OC[C@H]2CO2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000072138127	562728652	/nfs/dbraw/zinc/72/86/52/562728652.db2.gz	VHIMOTFJXFVVLS-IFBAMQKISA-N	0	0	660.802	0.804	1	5		KCBFRN
COc1ccc(C(=O)OC[C@H]2O[C@H]3c4c(O)c(OC)c(O)cc4C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	ZINC000072176611	562731651	/nfs/dbraw/zinc/73/16/51/562731651.db2.gz	FXEUXRJVJLDVRC-YJLWDSPXSA-N	0	0	507.404	0.581	1	5		KCBFRN
CCOC(=O)CC[C@H](NC(=O)[C@H](N)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC	ZINC000073371657	562738430	/nfs/dbraw/zinc/73/84/30/562738430.db2.gz	IIWDNVUZCMPDNF-BBTUJRGHSA-N	0	0	538.554	0.814	1	5		KCBFRN
CCOC(=O)CC[C@@H](NC(=O)[C@H](CCC(=O)OCC)NC(=O)[C@H](N)c1ccc([N+](=O)[O-])cc1)C(=O)OCC	ZINC000073371662	562738470	/nfs/dbraw/zinc/73/84/70/562738470.db2.gz	IIWDNVUZCMPDNF-WAOWUJCRSA-N	0	0	538.554	0.814	1	5		KCBFRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c1cccc2cc3ccccc3nc21)C(N)=O	ZINC000095540799	562756015	/nfs/dbraw/zinc/75/60/15/562756015.db2.gz	WQJPABIPDBCBGW-IKWNPLQESA-N	0	0	816.865	0.101	1	5		KCBFRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@H](O)[C@H]1OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c1cccc2cc3ccccc3nc21)C(N)=O	ZINC000095540800	562756023	/nfs/dbraw/zinc/75/60/23/562756023.db2.gz	WQJPABIPDBCBGW-AVIYBEMDSA-N	0	0	816.865	0.101	1	5		KCBFRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c1cccc2cc3ccccc3nc21)C(N)=O	ZINC000095540801	562756010	/nfs/dbraw/zinc/75/60/10/562756010.db2.gz	WQJPABIPDBCBGW-SQDFKWBOSA-N	0	0	816.865	0.101	1	5		KCBFRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c1cccc2cc3ccccc3nc21)C(N)=O	ZINC000095540802	562756017	/nfs/dbraw/zinc/75/60/17/562756017.db2.gz	WQJPABIPDBCBGW-UYYRARHPSA-N	0	0	816.865	0.101	1	5		KCBFRN
O=c1c2cc(NCCCN3CCOCC3)c3c(=O)n(CCCN4CCOCC4)c(=O)c4cc(NCCCN5CCOCC5)c(c(=O)n1CCCN1CCOCC1)c2c43	ZINC000095607768	562783085	/nfs/dbraw/zinc/78/30/85/562783085.db2.gz	PBXBULWQEKJFOX-UHFFFAOYSA-N	0	0	804.990	0.779	1	5		KCBFRN
O=C(CSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000096922007	562801610	/nfs/dbraw/zinc/80/16/10/562801610.db2.gz	UWRAZWKNSJBQQJ-SAZLYLDSSA-N	0	0	642.709	0.707	1	5		KCBFRN
COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@]2(O)[C@H](C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)C[C@@H]1[C@H]2C(=O)OC	ZINC000102979460	562813891	/nfs/dbraw/zinc/81/38/91/562813891.db2.gz	LVFHGFLZGINWEB-DDSHICKWSA-N	0	0	507.448	0.796	1	5		KCBFRN
COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@]2(O)[C@H](C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)C[C@@H]1[C@H]2C(=O)OC	ZINC000102979463	562813864	/nfs/dbraw/zinc/81/38/64/562813864.db2.gz	LVFHGFLZGINWEB-DNIGPDQCSA-N	0	0	507.448	0.796	1	5		KCBFRN
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)[O-])cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169307672	562853919	/nfs/dbraw/zinc/85/39/19/562853919.db2.gz	LLNDHSZPUBKJIV-WWMNZPEASA-O	0	0	754.906	0.085	1	5		KCBFRN
COC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)N[C@H](C(=O)N[C@@H](C(=O)OC)C(C)C)[C@@H](C)O)c-3nc12)[C@@H](C)O)C(C)C	ZINC000169324042	562857269	/nfs/dbraw/zinc/85/72/69/562857269.db2.gz	ALTALLDEIGALMT-LIPVWZTLSA-N	0	0	756.810	0.078	1	5		KCBFRN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCO)c(=O)nc1-2)OC(C)=O	ZINC000253673974	562882734	/nfs/dbraw/zinc/88/27/34/562882734.db2.gz	DBFXCMWTGHNVMH-WPFOTENUSA-N	0	0	588.570	0.025	1	5		KCBFRN
C[C@@H]1C[N@@+]2([O-])C[C@H]3CC[C@@]45C[C@@H](C6=C4[C@@]4(CC6)C(=O)[C@@H]1C[C@@H]2[C@@]34C)[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H]3OC(=O)[C@@]15[C@@H]32	ZINC000255271141	717171506	/nfs/dbraw/zinc/17/15/06/717171506.db2.gz	UDBLUTWFBYSWKH-WIZASFLGSA-N	0	0	697.778	0.053	1	5		KCBFRN
COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N@@+]2([O-])C[C@@H]([C@H](C)O[C@@H]4O[C@H](OC)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]1C[C@@H]32	ZINC000255271966	717171744	/nfs/dbraw/zinc/17/17/44/717171744.db2.gz	UQRYHLYALLLRIU-XULRMABUSA-N	0	0	518.563	0.330	1	5		KCBFRN
Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000299851181	562890708	/nfs/dbraw/zinc/89/07/08/562890708.db2.gz	AVDLUALFBAOEQY-XYLMYFKBSA-O	0	0	505.573	0.778	1	5		KCBFRN
Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000299851182	562890678	/nfs/dbraw/zinc/89/06/78/562890678.db2.gz	AVDLUALFBAOEQY-ZFXLNCEJSA-O	0	0	505.573	0.778	1	5		KCBFRN
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O	ZINC000008691296	561707935	/nfs/dbraw/zinc/70/79/35/561707935.db2.gz	KNDNMOOGKZDLOJ-ZJZGAYNASA-N	0	0	794.604	0.313	3	5		KCBFRN
NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000017307233	561754762	/nfs/dbraw/zinc/75/47/62/561754762.db2.gz	RSVCVNOUURFFIV-RQBNJVACSA-N	0	0	565.499	0.983	3	5		KCBFRN
NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000017307236	561754781	/nfs/dbraw/zinc/75/47/81/561754781.db2.gz	RSVCVNOUURFFIV-BSWQBHCVSA-N	0	0	565.499	0.983	3	5		KCBFRN