smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(=O)N[C@@]1(C(=O)[O-])[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000003974556	562931309	/nfs/dbraw/zinc/93/13/09/562931309.db2.gz	HDXFGBFIEQUETL-IVWWPFAYSA-N	-1	1	489.551	-2.943	1	0	in-vitro	JAAFMM
C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)OP(=O)([O-])OC[C@H](O)CO[P@](=O)([O-])OC[C@H](O)CO	ZINC000004096423	560194089	/nfs/dbraw/zinc/19/40/89/560194089.db2.gz	RJRITPTZLAQYLO-ZYUZMQFOSA-N	-1	1	468.289	-2.654	1	0	in-vitro	JAAFMM
C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)OP(=O)([O-])OC[C@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000004096423	560194088	/nfs/dbraw/zinc/19/40/88/560194088.db2.gz	RJRITPTZLAQYLO-ZYUZMQFOSA-N	-1	1	468.289	-2.654	1	0	in-vitro	JAAFMM
C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)O[P@](=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096423	560194086	/nfs/dbraw/zinc/19/40/86/560194086.db2.gz	RJRITPTZLAQYLO-ZYUZMQFOSA-N	-1	1	468.289	-2.654	1	0	in-vitro	JAAFMM
C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)OP(=O)([O-])OC[C@@H](O)CO[P@](=O)([O-])OC[C@H](O)CO	ZINC000004096425	560194051	/nfs/dbraw/zinc/19/40/51/560194051.db2.gz	RJRITPTZLAQYLO-KYXWUPHJSA-N	-1	1	468.289	-2.654	1	0	in-vitro	JAAFMM
C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)OP(=O)([O-])OC[C@@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000004096425	560194050	/nfs/dbraw/zinc/19/40/50/560194050.db2.gz	RJRITPTZLAQYLO-KYXWUPHJSA-N	-1	1	468.289	-2.654	1	0	in-vitro	JAAFMM
C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)O[P@](=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096425	560194049	/nfs/dbraw/zinc/19/40/49/560194049.db2.gz	RJRITPTZLAQYLO-KYXWUPHJSA-N	-1	1	468.289	-2.654	1	0	in-vitro	JAAFMM
NC(=O)OC[C@@H](O)[C@@H](O)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000005640513	560202588	/nfs/dbraw/zinc/20/25/88/560202588.db2.gz	XQOJMTZGJFOLKB-MUYYXBIHSA-N	-1	1	477.383	-6.130	1	0	in-vitro	JAAFMM
NC(=O)OC[C@@H](O)[C@@H](O)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000005640515	560202648	/nfs/dbraw/zinc/20/26/48/560202648.db2.gz	XQOJMTZGJFOLKB-INGLINOFSA-N	-1	1	477.383	-6.130	1	0	in-vitro	JAAFMM
NC(=O)OC[C@@H](O)[C@@H](O)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000005640517	560202618	/nfs/dbraw/zinc/20/26/18/560202618.db2.gz	XQOJMTZGJFOLKB-OXCREKSJSA-N	-1	1	477.383	-6.130	1	0	in-vitro	JAAFMM
NC(=O)OC[C@@H](O)[C@@H](O)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000005640520	560202611	/nfs/dbraw/zinc/20/26/11/560202611.db2.gz	XQOJMTZGJFOLKB-BEUIWIGZSA-N	-1	1	477.383	-6.130	1	0	in-vitro	JAAFMM
NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])c1ncc(NC(=O)C(F)(F)F)o1	ZINC000005823021	562935159	/nfs/dbraw/zinc/93/51/59/562935159.db2.gz	URGWWGMBTMYUGP-YUMQZZPRSA-N	-1	1	480.404	-1.486	1	0		JAAFMM
CO[C@H]1C(=O)N2C(C(=O)N3CCCC3)=C(CSc3nc(=O)c(=O)[n-]n3C)CS(=O)(=O)[C@H]12	ZINC000013601911	562978395	/nfs/dbraw/zinc/97/83/95/562978395.db2.gz	CSHLZLLBIGKRRN-MEDUHNTESA-N	-1	1	471.517	-1.951	1	0		JAAFMM
N[C@@H](Cc1cccc(F)c1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000013649202	562980966	/nfs/dbraw/zinc/98/09/66/562980966.db2.gz	UEWKJZUPCARHPP-QCMJXSQVSA-N	-1	1	452.395	-2.566	1	0		JAAFMM
COC(=O)C=CC(=O)NC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000013649204	562980963	/nfs/dbraw/zinc/98/09/63/562980963.db2.gz	YHXCEGHLWBJVNM-JNYGVKICSA-N	-1	1	485.406	-5.102	1	0		JAAFMM
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(N)=O	ZINC000013825410	562998274	/nfs/dbraw/zinc/99/82/74/562998274.db2.gz	CZJDHUMQGXYWGB-SRVKXCTJSA-N	-1	1	455.428	-4.505	1	0		JAAFMM
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(=O)N[C@]1(C(=O)[O-])[C@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O	ZINC000014417432	560221245	/nfs/dbraw/zinc/22/12/45/560221245.db2.gz	HDXFGBFIEQUETL-UYYLKGGLSA-N	-1	1	489.551	-2.943	1	0	in-vitro	JAAFMM
NC(=O)CC[C@H](N)C(=O)C[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000014967038	563009414	/nfs/dbraw/zinc/00/94/14/563009414.db2.gz	CJELOTFKVVIGSB-SWHQBSNRSA-N	-1	1	473.383	-2.608	1	0	in-vitro	JAAFMM
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CN)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000026646949	563031883	/nfs/dbraw/zinc/03/18/83/563031883.db2.gz	LBSQQSHGNCZVBG-CYDGBPFRSA-N	-1	1	474.515	-2.998	1	0		JAAFMM
Nc1nc2c(c(=O)[n-]1)n(CC(=O)c1ccc(Cl)cc1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000027108680	563040548	/nfs/dbraw/zinc/04/05/48/563040548.db2.gz	KXDNUPSKPLQMNR-MZXFEWSRSA-N	-1	1	451.823	-1.384	1	0		JAAFMM
Nc1nc2c(c(=O)[n-]1)n(CC(=O)c1ccc(Cl)cc1)c(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000027108683	563040516	/nfs/dbraw/zinc/04/05/16/563040516.db2.gz	KXDNUPSKPLQMNR-XQCUEUFKSA-N	-1	1	451.823	-1.384	1	0		JAAFMM
Nc1nc2c(c(=O)[n-]1)n(CC(=O)c1ccc(Cl)cc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000027108686	563040557	/nfs/dbraw/zinc/04/05/57/563040557.db2.gz	KXDNUPSKPLQMNR-XNIJJKJLSA-N	-1	1	451.823	-1.384	1	0		JAAFMM
Nc1nc2c(c(=O)[n-]1)n(CC(=O)c1ccc(Cl)cc1)c(=O)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000027108688	563040574	/nfs/dbraw/zinc/04/05/74/563040574.db2.gz	KXDNUPSKPLQMNR-VSBTWAGUSA-N	-1	1	451.823	-1.384	1	0		JAAFMM
Nc1nc2c(c(=O)[n-]1)n(C[C@@H](O)CSc1ccccc1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000027183705	563040856	/nfs/dbraw/zinc/04/08/56/563040856.db2.gz	UQPZEGNDGUFSDM-MMOJOARLSA-N	-1	1	465.488	-1.767	1	0		JAAFMM
Nc1nc2c(c(=O)[n-]1)n(C[C@H](O)CSc1ccccc1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000027183711	563040912	/nfs/dbraw/zinc/04/09/12/563040912.db2.gz	UQPZEGNDGUFSDM-JRAYOBAVSA-N	-1	1	465.488	-1.767	1	0		JAAFMM
CC(=O)N[C@@H](CO)CN[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000027316624	563042754	/nfs/dbraw/zinc/04/27/54/563042754.db2.gz	RGDXKAOIEUESQU-UGUYLWEFSA-N	-1	1	473.527	-2.394	1	0		JAAFMM
CO[C@H]1C(=O)N2C(C(=O)N3CCCC3)=C(CSc3nc(=O)c(=O)[n-]n3C)CS(=O)(=O)[C@@H]12	ZINC000027321897	563042917	/nfs/dbraw/zinc/04/29/17/563042917.db2.gz	CSHLZLLBIGKRRN-ZBEGNZNMSA-N	-1	1	471.517	-1.539	1	0		JAAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027417440	563043699	/nfs/dbraw/zinc/04/36/99/563043699.db2.gz	AQQKHZCHMGTFNG-OALUTQOASA-N	-1	1	499.524	-1.577	1	0		JAAFMM
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000027422864	563043887	/nfs/dbraw/zinc/04/38/87/563043887.db2.gz	NDDPWFYZTLFIAC-ULQDDVLXSA-N	-1	1	495.533	-2.413	1	0		JAAFMM
NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1[nH]c(=O)[n-]c(=O)c1Br	ZINC000028767080	563078734	/nfs/dbraw/zinc/07/87/34/563078734.db2.gz	AQGWNDHHDZXVHJ-DTWKUNHWSA-N	-1	1	468.268	-1.222	1	0		JAAFMM
O=c1ccn(C[C@@H]2O[C@H](CO[P@@](=O)([O-])COCCN3C[C@@H](O)[C@H](O)C3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000028817067	563079681	/nfs/dbraw/zinc/07/96/81/563079681.db2.gz	SSOIKLMHJLXZFS-FFNJBFJXSA-N	-1	1	481.395	-3.761	1	0		JAAFMM
NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000029391264	563101788	/nfs/dbraw/zinc/10/17/88/563101788.db2.gz	KUDXKJZWDARVHG-OALUTQOASA-N	-1	1	499.524	-1.577	1	0		JAAFMM
NC(=[NH2+])NCCC[C@@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000029477533	563105008	/nfs/dbraw/zinc/10/50/08/563105008.db2.gz	ARNGIGOPGOEJCH-ILXRZTDVSA-N	-1	1	493.521	-2.535	1	0		JAAFMM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000032010894	563109225	/nfs/dbraw/zinc/10/92/25/563109225.db2.gz	DEENHJZQBUGHHA-YJFMJMPZSA-N	-1	1	473.442	-2.224	1	0	in-vitro	JAAFMM
CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(=O)[O-]	ZINC000036311011	563125676	/nfs/dbraw/zinc/12/56/76/563125676.db2.gz	XAJYTGHEDODUTC-KILRJQPKSA-N	-1	1	466.491	-1.235	1	0	in-vivo	JAAFMM
Nc1nc2c(c(=O)[n-]1)n(C[C@@H](O)CSc1ccccc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000038564018	563135038	/nfs/dbraw/zinc/13/50/38/563135038.db2.gz	UQPZEGNDGUFSDM-JBNUXVMWSA-N	-1	1	465.488	-1.767	1	0		JAAFMM
Nc1nc2c(c(=O)[n-]1)n(C[C@H](O)CSc1ccccc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000038564023	563135031	/nfs/dbraw/zinc/13/50/31/563135031.db2.gz	UQPZEGNDGUFSDM-JHTGIODLSA-N	-1	1	465.488	-1.767	1	0		JAAFMM
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2c[nH]nn2)(C(=O)[O-])C[C@@H]1O	ZINC000045357999	563192666	/nfs/dbraw/zinc/19/26/66/563192666.db2.gz	GICGVTDONOHMRV-ATVBHHLPSA-N	-1	1	493.473	-2.092	1	0		JAAFMM
C[C@@](CCC(=O)[O-])(NC(=O)[C@@H](N)Cc1ccc(O)c(CCO)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000045496021	563195598	/nfs/dbraw/zinc/19/55/98/563195598.db2.gz	TYASIGUZBCAEEQ-RXSFTSLZSA-N	-1	1	481.506	-2.618	1	0		JAAFMM
N[C@@H](CSc1ccccn1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048995449	563196576	/nfs/dbraw/zinc/19/65/76/563196576.db2.gz	UISCXWNZLSQFAG-LUJVTGHOSA-N	-1	1	467.460	-2.760	1	0		JAAFMM
N[C@@H](CSc1ccc(O)cn1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998645	563196711	/nfs/dbraw/zinc/19/67/11/563196711.db2.gz	ONUZNCOSAZWXNR-LUJVTGHOSA-N	-1	1	483.459	-3.055	1	0		JAAFMM
N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998742	563196658	/nfs/dbraw/zinc/19/66/58/563196658.db2.gz	CKBSCMZDIVFPJD-SDPJFNRWSA-N	-1	1	484.465	-1.552	1	0		JAAFMM
N[C@@H](Cc1ccc(O)cn1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999383	563196856	/nfs/dbraw/zinc/19/68/56/563196856.db2.gz	CHWSHTKKKFFZNQ-YEMFLYHFSA-N	-1	1	451.392	-3.604	1	0		JAAFMM
CC(=O)NCSC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999514	563196881	/nfs/dbraw/zinc/19/68/81/563196881.db2.gz	BBBUHIDCIPGMCG-BVOVQSRASA-N	-1	1	461.453	-4.121	1	0		JAAFMM
N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999934	563196953	/nfs/dbraw/zinc/19/69/53/563196953.db2.gz	OODCXWMCZUHAFK-YJFMJMPZSA-N	-1	1	491.432	-2.084	1	0		JAAFMM
Nc1ccc(SC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nc1	ZINC000048999956	563197003	/nfs/dbraw/zinc/19/70/03/563197003.db2.gz	ZLDBCTAPTYTLKU-LUJVTGHOSA-N	-1	1	482.475	-3.178	1	0		JAAFMM
N[C@@H](CSc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999960	563196943	/nfs/dbraw/zinc/19/69/43/563196943.db2.gz	YQVPJPKLRJHXCS-QCMJXSQVSA-N	-1	1	482.471	-2.450	1	0		JAAFMM
N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049000107	563197008	/nfs/dbraw/zinc/19/70/08/563197008.db2.gz	BZGWUXMCTGXQCJ-SDPJFNRWSA-N	-1	1	484.465	-1.552	1	0		JAAFMM
N[C@@H](C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)Cc1ccc(O)cc1	ZINC000049017525	563197364	/nfs/dbraw/zinc/19/73/64/563197364.db2.gz	AVYSGDZBNFZXET-YKAWMMIXSA-N	-1	1	480.430	-3.638	1	0		JAAFMM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049019160	563197546	/nfs/dbraw/zinc/19/75/46/563197546.db2.gz	DEENHJZQBUGHHA-JIDUCXFDSA-N	-1	1	473.442	-2.224	1	0		JAAFMM
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049113023	563202551	/nfs/dbraw/zinc/20/25/51/563202551.db2.gz	KDGXXSGKHWLBEQ-YJFMJMPZSA-N	-1	1	489.441	-2.518	1	0		JAAFMM