smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])Cn1cc(C(=O)[N-]NC(=O)CN2CCCC2=O)nn1	ZINC001595143714	952103850	/nfs/dbraw/zinc/10/38/50/952103850.db2.gz	RJHALYZZIJRDAW-UHFFFAOYSA-N	-2	0	310.270	-2.254	20	50		DAGDRL
CSCCNC(=S)N[N-]C(=O)c1cn(CC(=O)[O-])nn1	ZINC001594186390	959131939	/nfs/dbraw/zinc/13/19/39/959131939.db2.gz	KXSKPQDQMIIJMD-UHFFFAOYSA-N	-2	0	318.384	-1.165	20	50		DAGDRL
O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)N2CCOCC2)c[nH]1	ZINC000299642736	962936821	/nfs/dbraw/zinc/93/68/21/962936821.db2.gz	VPJKWGILNJOJSX-UHFFFAOYSA-N	-2	0	318.311	-1.052	20	50		DAGDRL
O=C([O-])Cn1cc(C(=O)[N-]NC(=O)Cc2cccnc2)nn1	ZINC001606331856	973765007	/nfs/dbraw/zinc/76/50/07/973765007.db2.gz	ZPHQCKDMKLUZBQ-UHFFFAOYSA-N	-2	0	304.266	-1.239	20	50		DAGDRL
CCNC(=O)N(C)[N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC001596462737	984176874	/nfs/dbraw/zinc/17/68/74/984176874.db2.gz	DHBGBQZWNWPZGV-UHFFFAOYSA-N	-2	0	305.316	-1.178	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000834203863	605393576	/nfs/dbraw/zinc/39/35/76/605393576.db2.gz	ICWGWMOFXITJEU-UHFFFAOYSA-N	-3	0	306.256	-1.710	20	50		DAGDRL
O=C([O-])NCC(=O)NCC(=O)NNc1nc[n-]c2ncnc1-2	ZINC000834198833	605400485	/nfs/dbraw/zinc/40/04/85/605400485.db2.gz	PFYPHIYPPXZRGF-UHFFFAOYSA-N	-2	0	308.258	-1.820	20	50		DAGDRL
Cc1ncsc1C(=O)[N-]NC(=O)[C@@H](CC(N)=O)NC(=O)[O-]	ZINC000833917051	605756471	/nfs/dbraw/zinc/75/64/71/605756471.db2.gz	GCTBTOCXEUUTJV-RXMQYKEDSA-N	-2	0	315.311	-1.276	20	50		DAGDRL
O=C([O-])c1cnc(C(=O)[N-]NC(=O)C(=O)N2CCCC2)cn1	ZINC001594780147	953623553	/nfs/dbraw/zinc/62/35/53/953623553.db2.gz	KOLGOSRUGLIHMK-UHFFFAOYSA-N	-2	0	307.266	-1.442	20	50		DAGDRL
Cn1cc(C(=O)[N-]NC(=O)C2(CC(=O)[O-])CCOCC2)nn1	ZINC001594530169	955522204	/nfs/dbraw/zinc/52/22/04/955522204.db2.gz	CCRKUWUKPRGYCU-UHFFFAOYSA-N	-2	0	311.298	-1.152	20	50		DAGDRL
COc1ccc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])cn1	ZINC001599617125	994030896	/nfs/dbraw/zinc/03/08/96/994030896.db2.gz	JWJWGFWUNKTKHB-UHFFFAOYSA-N	-2	0	304.284	-1.333	20	50		DAGDRL
Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)CNC(=O)[O-]	ZINC000833935966	605390963	/nfs/dbraw/zinc/39/09/63/605390963.db2.gz	TYGFZDLKWSMVOR-UHFFFAOYSA-N	-3	0	321.267	-1.137	20	50		DAGDRL
O=C([O-])NCC(=O)NNC(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000834202856	605445551	/nfs/dbraw/zinc/44/55/51/605445551.db2.gz	FQMLGVUWAQESHR-UHFFFAOYSA-N	-2	0	322.237	-1.535	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]C(=O)c1ccc(-n2ccnc2)nn1	ZINC000834203018	605448144	/nfs/dbraw/zinc/44/81/44/605448144.db2.gz	FEBXEVHHUSSGDQ-UHFFFAOYSA-N	-2	0	305.254	-1.309	20	50		DAGDRL
O=C([O-])N1CCN(CC(=O)NN=c2ncc(F)c[n-]2)C(=O)C1	ZINC000834005593	605612714	/nfs/dbraw/zinc/61/27/14/605612714.db2.gz	NDOMZWNDWVJISA-UHFFFAOYSA-N	-2	0	312.261	-1.119	20	50		DAGDRL
Cc1ncsc1C(=O)[N-]NC(=O)[C@H](CC(N)=O)NC(=O)[O-]	ZINC000833917062	605756271	/nfs/dbraw/zinc/75/62/71/605756271.db2.gz	GCTBTOCXEUUTJV-YFKPBYRVSA-N	-2	0	315.311	-1.276	20	50		DAGDRL
CC(C)NC(=O)N[N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC001591652598	992973862	/nfs/dbraw/zinc/97/38/62/992973862.db2.gz	MESUHIOHUVVNAB-UHFFFAOYSA-N	-2	0	305.316	-1.131	20	50		DAGDRL
O=C([O-])NCCNC(=O)N[N-]C(=O)c1nccn2ccnc12	ZINC000832658011	603804782	/nfs/dbraw/zinc/80/47/82/603804782.db2.gz	JOQWTDRUAIZORA-UHFFFAOYSA-N	-2	0	307.270	-1.059	20	50		DAGDRL
Cn1cc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])cc1C(N)=O	ZINC000833951525	605391147	/nfs/dbraw/zinc/39/11/47/605391147.db2.gz	VKWNPJWILBYWPN-UHFFFAOYSA-N	-2	0	319.299	-2.299	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1cccc2nonc21	ZINC000834204044	605393787	/nfs/dbraw/zinc/39/37/87/605393787.db2.gz	TWLKIUGIYXOVAJ-UHFFFAOYSA-N	-2	0	315.267	-1.200	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1cn2c(n1)CCCC2	ZINC000834203789	605752694	/nfs/dbraw/zinc/75/26/94/605752694.db2.gz	BJHBVOKGZIZSCG-UHFFFAOYSA-N	-2	0	317.327	-1.204	20	50		DAGDRL
Cn1cnc(S(=O)(=O)[N-]NC(=O)CCCNC(=O)[O-])c1	ZINC000833958165	605803353	/nfs/dbraw/zinc/80/33/53/605803353.db2.gz	CUTQPXLTSIQKON-UHFFFAOYSA-N	-2	0	305.316	-1.223	20	50		DAGDRL
O=C([O-])Cn1cccc(C(=O)N[N-]C(=O)c2cc[nH]n2)c1=O	ZINC001595157088	952171953	/nfs/dbraw/zinc/17/19/53/952171953.db2.gz	YQQOGAKYXLFRQJ-UHFFFAOYSA-N	-2	0	305.250	-1.269	20	50		DAGDRL
Cn1cc(C(=O)[N-]NC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)nn1	ZINC001594530261	955524161	/nfs/dbraw/zinc/52/41/61/955524161.db2.gz	IJHFWYSCCMTDKP-SSDOTTSWSA-N	-2	0	324.297	-2.101	20	50		DAGDRL
Cn1cc(C(=O)[N-]NC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)nn1	ZINC001594530262	955524657	/nfs/dbraw/zinc/52/46/57/955524657.db2.gz	IJHFWYSCCMTDKP-ZETCQYMHSA-N	-2	0	324.297	-2.101	20	50		DAGDRL
COCCCNC(=O)N[N-]C(=O)c1cn(CC(=O)[O-])nn1	ZINC001593994815	956872470	/nfs/dbraw/zinc/87/24/70/956872470.db2.gz	SYABOXXAEJIFII-UHFFFAOYSA-N	-2	0	300.275	-1.657	20	50		DAGDRL
O=C([O-])Cn1cccc(C(=O)N[N-]C(=O)c2cccnn2)c1=O	ZINC001606355373	973810145	/nfs/dbraw/zinc/81/01/45/973810145.db2.gz	QPAJLOIBBSAAIK-UHFFFAOYSA-N	-2	0	317.261	-1.202	20	50		DAGDRL
O=C([O-])c1ccc(S(=O)(=O)[N-]NC(=O)[C@@H]2COCCO2)o1	ZINC000833323588	600817449	/nfs/dbraw/zinc/81/74/49/600817449.db2.gz	PCPFAXUPZSWOKR-ZETCQYMHSA-N	-2	0	320.279	-1.297	20	50		DAGDRL
Cc1ncsc1C(=O)[N-]NC(=O)CNC(=O)CNC(=O)[O-]	ZINC000833918721	605379890	/nfs/dbraw/zinc/37/98/90/605379890.db2.gz	WHEGCJDYVOTFBI-UHFFFAOYSA-N	-2	0	315.311	-1.404	20	50		DAGDRL
Cn1ncc([N+](=O)[O-])c1C(=O)[N-]NC(=O)NCCNC(=O)[O-]	ZINC000833961407	605383504	/nfs/dbraw/zinc/38/35/04/605383504.db2.gz	IWLXDRMTQMXWNB-UHFFFAOYSA-N	-2	0	315.246	-1.460	20	50		DAGDRL
Cn1c(Cl)ncc1S(=O)(=O)[N-]NC(=O)CNC(=O)[O-]	ZINC000833943723	605390978	/nfs/dbraw/zinc/39/09/78/605390978.db2.gz	OKFVZRPIBYDXFG-UHFFFAOYSA-N	-2	0	311.707	-1.349	20	50		DAGDRL
O=C([O-])NCC(=O)NNC(=O)CNC(=O)c1ccc(O)cc1	ZINC000834202100	605488104	/nfs/dbraw/zinc/48/81/04/605488104.db2.gz	OXHILAWNRTYUCN-UHFFFAOYSA-N	-2	0	310.266	-1.463	20	50		DAGDRL
Cn1cc(S(=O)(=O)[N-]NC(=O)CCCNC(=O)[O-])cn1	ZINC000833950015	605801013	/nfs/dbraw/zinc/80/10/13/605801013.db2.gz	COLGWZFGQPBCQI-UHFFFAOYSA-N	-2	0	305.316	-1.223	20	50		DAGDRL
NC(=O)c1nccnc1C(=O)[N-]NC(=O)CCCNC(=O)[O-]	ZINC000833986614	605975842	/nfs/dbraw/zinc/97/58/42/605975842.db2.gz	SNJQAZVPNLBCKA-UHFFFAOYSA-N	-2	0	310.270	-1.616	20	50		DAGDRL
O=C([O-])c1ccc(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)o1	ZINC000833323587	600817591	/nfs/dbraw/zinc/81/75/91/600817591.db2.gz	PCPFAXUPZSWOKR-SSDOTTSWSA-N	-2	0	320.279	-1.297	20	50		DAGDRL
Cn1cc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])nc1Cl	ZINC000833949986	605391012	/nfs/dbraw/zinc/39/10/12/605391012.db2.gz	CMEOJXAVKLWREK-UHFFFAOYSA-N	-2	0	311.707	-1.349	20	50		DAGDRL
Cn1cc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])cc1C(=O)[O-]	ZINC000833950968	605391902	/nfs/dbraw/zinc/39/19/02/605391902.db2.gz	NTINMRYYYBFTGB-UHFFFAOYSA-N	-3	0	320.283	-1.700	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]C(=O)c1cn(Cc2ccccn2)nn1	ZINC000834203438	605458728	/nfs/dbraw/zinc/45/87/28/605458728.db2.gz	ULGLNKOGVMAZQV-UHFFFAOYSA-N	-2	0	319.281	-1.250	20	50		DAGDRL
CN(C)c1cnc(C(=O)[N-]NC(=O)NCCNC(=O)[O-])cn1	ZINC000833871468	605734617	/nfs/dbraw/zinc/73/46/17/605734617.db2.gz	PBCJYNRTHIEMEQ-UHFFFAOYSA-N	-2	0	311.302	-1.246	20	50		DAGDRL
Cn1ccc(S(=O)(=O)[N-]NC(=O)CCCNC(=O)[O-])n1	ZINC000833952686	605803490	/nfs/dbraw/zinc/80/34/90/605803490.db2.gz	OTYJCPYPMVQXOQ-UHFFFAOYSA-N	-2	0	305.316	-1.223	20	50		DAGDRL
O=C([O-])Cn1cc(C(=O)[N-]NC(=O)Cc2ccncc2)nn1	ZINC001574742844	957689475	/nfs/dbraw/zinc/68/94/75/957689475.db2.gz	DMKMGALJDOYRTO-UHFFFAOYSA-N	-2	0	304.266	-1.239	20	50		DAGDRL
COC(=O)c1ccc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])o1	ZINC000833880837	605391738	/nfs/dbraw/zinc/39/17/38/605391738.db2.gz	ORLVDKCRMQABMG-UHFFFAOYSA-N	-2	0	321.267	-1.357	20	50		DAGDRL
COc1ccc(O)c(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])c1	ZINC000833733525	605599354	/nfs/dbraw/zinc/59/93/54/605599354.db2.gz	JRQGOOVRCBKRJA-UHFFFAOYSA-N	-2	0	319.295	-1.022	20	50		DAGDRL
O=C([O-])Nc1cnc(C(=O)[N-]NC(=O)C(=O)N2CCCC2)cn1	ZINC000834276701	606002782	/nfs/dbraw/zinc/00/27/82/606002782.db2.gz	FCYQILXJDKZAQF-UHFFFAOYSA-N	-2	0	322.281	-1.050	20	50		DAGDRL
Cc1ccc(C(=O)[N-]NC(=O)Cn2cnc(-c3nnn[n-]3)n2)o1	ZINC000822226190	946004204	/nfs/dbraw/zinc/00/42/04/946004204.db2.gz	GWYBLGCUIZMCSQ-UHFFFAOYSA-N	-2	0	317.269	-1.179	20	50		DAGDRL
O=C([O-])Cn1cc(C(=O)[N-]NC(=O)NCC(F)(F)F)nn1	ZINC001595143717	952103337	/nfs/dbraw/zinc/10/33/37/952103337.db2.gz	ROEJKQWQXFYGGP-UHFFFAOYSA-N	-2	0	310.192	-1.131	20	50		DAGDRL
O=C([O-])Cn1cccc(C(=O)N[N-]C(=O)c2ncccn2)c1=O	ZINC001595156322	952169217	/nfs/dbraw/zinc/16/92/17/952169217.db2.gz	JGWFAUGVBWJKHS-UHFFFAOYSA-N	-2	0	317.261	-1.202	20	50		DAGDRL
O=C([O-])c1cnc(C(=O)[N-]NC(=O)CN2CCCC2=O)cn1	ZINC001594692372	956756715	/nfs/dbraw/zinc/75/67/15/956756715.db2.gz	MFEJKQWIZFCDPQ-UHFFFAOYSA-N	-2	0	307.266	-1.442	20	50		DAGDRL
CCn1cc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])nc1C	ZINC001597898278	989767016	/nfs/dbraw/zinc/76/70/16/989767016.db2.gz	QGPSOFPPOKTKEP-UHFFFAOYSA-N	-2	0	305.316	-1.211	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1ccc2c(c1)OCO2	ZINC000834204038	605393926	/nfs/dbraw/zinc/39/39/26/605393926.db2.gz	SPGXPFYGTWLEJW-UHFFFAOYSA-N	-2	0	317.279	-1.008	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000834204091	605394693	/nfs/dbraw/zinc/39/46/93/605394693.db2.gz	XVHSPXAMVFDBGF-UHFFFAOYSA-N	-3	0	317.279	-1.038	20	50		DAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000834203967	605395023	/nfs/dbraw/zinc/39/50/23/605395023.db2.gz	PBIWLCNRYAODLH-UHFFFAOYSA-N	-3	0	317.279	-1.038	20	50		DAGDRL
O=C([O-])NCC(=O)NNC(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000834202085	605466960	/nfs/dbraw/zinc/46/69/60/605466960.db2.gz	ORSHTQRJXMQCLH-UHFFFAOYSA-N	-2	0	309.242	-2.514	20	50		DAGDRL
Cc1oc(C(=O)[N-]NC(=O)CNC(=O)[O-])cc1S(N)(=O)=O	ZINC000833934492	605469072	/nfs/dbraw/zinc/46/90/72/605469072.db2.gz	LAIIPBIJEVJIDD-UHFFFAOYSA-N	-2	0	320.283	-1.736	20	50		DAGDRL
Cn1nccc1S(=O)(=O)[N-]NC(=O)CCCNC(=O)[O-]	ZINC000833962829	605803756	/nfs/dbraw/zinc/80/37/56/605803756.db2.gz	FKLKDYTWZLQUQK-UHFFFAOYSA-N	-2	0	305.316	-1.223	20	50		DAGDRL
O=C([O-])Cn1cc(C(=O)[N-]NC(=O)c2cccc(F)n2)nn1	ZINC001595143739	952103395	/nfs/dbraw/zinc/10/33/95/952103395.db2.gz	SULGRTFPUAYXBJ-UHFFFAOYSA-N	-2	0	308.229	-1.028	20	50		DAGDRL
CCCNC(=O)N[N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000829512984	600678444	/nfs/dbraw/zinc/67/84/44/600678444.db2.gz	DUZUHXYKFWPFGK-UHFFFAOYSA-N	-2	0	305.316	-1.130	20	50		DAGDRL
O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)[C@@H]2COCCO2)c[nH]1	ZINC000833304198	600817675	/nfs/dbraw/zinc/81/76/75/600817675.db2.gz	SQWYLSATRXOPME-QMMMGPOBSA-N	-2	0	319.295	-1.562	20	50		DAGDRL
O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)c[nH]1	ZINC000833304191	600817698	/nfs/dbraw/zinc/81/76/98/600817698.db2.gz	SQWYLSATRXOPME-MRVPVSSYSA-N	-2	0	319.295	-1.562	20	50		DAGDRL
Cn1cnc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])c1Cl	ZINC000833958432	605390915	/nfs/dbraw/zinc/39/09/15/605390915.db2.gz	GHJRPYZRXKCGDB-UHFFFAOYSA-N	-2	0	311.707	-1.349	20	50		DAGDRL
Cc1oc2ncn(C)c(=O)c2c1C(=O)[N-]NC(=O)CNC(=O)[O-]	ZINC000833934307	605458800	/nfs/dbraw/zinc/45/88/00/605458800.db2.gz	GAVIHSLJNAHZQP-UHFFFAOYSA-N	-2	0	323.265	-1.136	20	50		DAGDRL
O=C([O-])NCC(=O)NNC(=O)c1sccc1-n1cnnn1	ZINC000834203004	605470163	/nfs/dbraw/zinc/47/01/63/605470163.db2.gz	JENRSDFVBPBRHI-UHFFFAOYSA-N	-2	0	311.283	-1.248	20	50		DAGDRL
Cc1ncsc1C(=O)[N-]NC(=O)NNC(=O)CNC(=O)[O-]	ZINC000833918314	605513811	/nfs/dbraw/zinc/51/38/11/605513811.db2.gz	SVZJODIQIOOFAT-UHFFFAOYSA-N	-2	0	316.299	-1.306	20	50		DAGDRL
O=C([O-])Nc1cnc(C(=O)[N-]NC(=O)[C@H]2COCCO2)cn1	ZINC000834277126	606004728	/nfs/dbraw/zinc/00/47/28/606004728.db2.gz	TXZAGCWCLPYEBC-SSDOTTSWSA-N	-2	0	311.254	-1.257	20	50		DAGDRL
O=C([O-])Nc1cnc(C(=O)[N-]NC(=O)[C@@H]2COCCO2)cn1	ZINC000834277127	606004852	/nfs/dbraw/zinc/00/48/52/606004852.db2.gz	TXZAGCWCLPYEBC-ZETCQYMHSA-N	-2	0	311.254	-1.257	20	50		DAGDRL