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-])C[C@H]1N[C@H]2CCCC[C@H]2NC1=O	ZINC000000539414	387488871	/nfs/dbraw/zinc/48/88/71/387488871.db2.gz	JFDHXGDWYYXPNV-XLPZGREQSA-N	-1	1	212.249	-0.140	40	0		BBABMM
C/C=c1\[n-]c(=O)/c(=C\c2ccccc2)[nH]c1=O	ZINC000001566979	190971631	/nfs/dbraw/zinc/97/16/31/190971631.db2.gz	KNNHELDBIRTMIF-CHOOOODFSA-N	-1	1	228.251	-0.308	40	0		BBABMM
N[C@@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O	ZINC000001576587	342703975	/nfs/dbraw/zinc/70/39/75/342703975.db2.gz	HKWXCDPMGGHMHW-RKDXNWHRSA-N	-1	1	236.227	-0.313	40	0		BBABMM
Cn1c(=O)[n-]c(Cl)c(NC=O)c1=O	ZINC000001582881	490040887	/nfs/dbraw/zinc/04/08/87/490040887.db2.gz	AAIHBUWLYQWAIK-UHFFFAOYSA-N	-1	1	203.585	-0.705	40	0		BBABMM
O=C1COC(=C([O-])c2ccccc2)C(=O)N1	ZINC000001612020	346459865	/nfs/dbraw/zinc/45/98/65/346459865.db2.gz	ZMJXSKJUAWYQKA-JTQLQIEISA-N	-1	1	219.196	-0.089	40	0		BBABMM
CCC1(CCO)C(=O)[N-]C(=O)NC1=O	ZINC000001615480	383913171	/nfs/dbraw/zinc/91/31/71/383913171.db2.gz	YMTYASPTCHULMT-UHFFFAOYSA-N	-1	1	200.194	-0.869	40	0		BBABMM
CC(=O)Nc1c(=O)[n-]c(=O)[nH]c1Cl	ZINC000001657214	383917345	/nfs/dbraw/zinc/91/73/45/383917345.db2.gz	GURWWOCKEFPVGL-UHFFFAOYSA-N	-1	1	203.585	-0.325	40	0		BBABMM
O=c1[nH]c(=O)c(O)c(CN2CCCCC2)[nH]1	ZINC000001657220	342707366	/nfs/dbraw/zinc/70/73/66/342707366.db2.gz	FDCKTSLNTBOHKH-UHFFFAOYSA-N	-1	1	225.248	-0.245	40	0		BBABMM
O=C([O-])[C@H](CO)Nc1ncnc2[nH]cnc21	ZINC000001670170	342707882	/nfs/dbraw/zinc/70/78/82/342707882.db2.gz	XMFGUOZHGWFFHE-BYPYZUCNSA-N	-1	1	223.192	-0.790	40	0		BBABMM
CS(=O)(=O)c1nc2c([n-]1)ncnc2N	ZINC000001670205	383920417	/nfs/dbraw/zinc/92/04/17/383920417.db2.gz	NVLLHPRLNVRSTO-UHFFFAOYSA-N	-1	1	213.222	-0.661	40	0		BBABMM
C[C@H](O)[C@H](Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001676921	177013876	/nfs/dbraw/zinc/01/38/76/177013876.db2.gz	JZPCGHRJHFDPOU-WHFBIAKZSA-N	-1	1	237.219	-0.401	40	0		BBABMM
C[C@@H](O)[C@H](Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001676922	342708373	/nfs/dbraw/zinc/70/83/73/342708373.db2.gz	JZPCGHRJHFDPOU-UHNVWZDZSA-N	-1	1	237.219	-0.401	40	0		BBABMM
C[C@H](O)[C@@H](Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001676923	177007868	/nfs/dbraw/zinc/00/78/68/177007868.db2.gz	JZPCGHRJHFDPOU-CRCLSJGQSA-N	-1	1	237.219	-0.401	40	0		BBABMM
C[C@@H](O)[C@@H](Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001676924	342708251	/nfs/dbraw/zinc/70/82/51/342708251.db2.gz	JZPCGHRJHFDPOU-RFZPGFLSSA-N	-1	1	237.219	-0.401	40	0		BBABMM
CCCCC1(CCO)C(=O)[N-]C(=O)NC1=O	ZINC000001752255	188273999	/nfs/dbraw/zinc/27/39/99/188273999.db2.gz	MMAAXSHECJIJGB-UHFFFAOYSA-N	-1	1	228.248	-0.089	40	0		BBABMM
CCC1(COC)C(=O)[N-]C(=O)NC1=O	ZINC000001752373	383933078	/nfs/dbraw/zinc/93/30/78/383933078.db2.gz	POJHSILFNQHBRV-UHFFFAOYSA-N	-1	1	200.194	-0.605	40	0		BBABMM
CCC1(C[C@H](C)O)C(=O)[N-]C(=O)NC1=O	ZINC000001752433	168484803	/nfs/dbraw/zinc/48/48/03/168484803.db2.gz	OQRCZJCVWBIJMV-YFKPBYRVSA-N	-1	1	214.221	-0.480	40	0		BBABMM
O=C([O-])[C@H]1C[C@@H](C[P@@](=O)([O-])O)CC[NH2+]1	ZINC000001846309	342712830	/nfs/dbraw/zinc/71/28/30/342712830.db2.gz	LPMRCCNDNGONCD-NTSWFWBYSA-N	-1	1	223.165	-0.383	40	0	in-vitro	BBABMM
CCOC(=O)c1c[n-]c2c1[nH]c(=O)n(C)c2=O	ZINC000001859121	170289904	/nfs/dbraw/zinc/28/99/04/170289904.db2.gz	IXOXTVIIHONZOS-UHFFFAOYSA-N	-1	1	237.215	-0.268	40	0		BBABMM
CCC1(C[C@@H](C)O)C(=O)[N-]C(=O)NC1=O	ZINC000002035493	384504216	/nfs/dbraw/zinc/50/42/16/384504216.db2.gz	OQRCZJCVWBIJMV-RXMQYKEDSA-N	-1	1	214.221	-0.480	40	0		BBABMM
CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-]	ZINC000002575129	383978528	/nfs/dbraw/zinc/97/85/28/383978528.db2.gz	BQBCIBCLXBKYHW-CSMHCCOUSA-N	-1	1	232.280	-0.690	40	0	endogenous,in-man	BBABMM
O=C([O-])[C@@H]1C[C@H](C[P@@](=O)([O-])O)CC[NH2+]1	ZINC000004217444	342744545	/nfs/dbraw/zinc/74/45/45/342744545.db2.gz	LPMRCCNDNGONCD-RITPCOANSA-N	-1	1	223.165	-0.383	40	0	investigational	BBABMM
COC(=O)Cc1nc(Cl)[n-]c1C(N)=O	ZINC000004430482	342748101	/nfs/dbraw/zinc/74/81/01/342748101.db2.gz	KYCWAZDYXFLVRM-UHFFFAOYSA-N	-1	1	217.612	-0.123	40	0		BBABMM
O=C([O-])C[C@H]1N[C@@H]2CCCC[C@H]2NC1=O	ZINC000004499663	383984586	/nfs/dbraw/zinc/98/45/86/383984586.db2.gz	JFDHXGDWYYXPNV-BWZBUEFSSA-N	-1	1	212.249	-0.140	40	0		BBABMM
O=C([O-])C[C@H]1N[C@@H]2CCCC[C@@H]2NC1=O	ZINC000004499664	182486968	/nfs/dbraw/zinc/48/69/68/182486968.db2.gz	JFDHXGDWYYXPNV-GJMOJQLCSA-N	-1	1	212.249	-0.140	40	0		BBABMM
O=C([O-])C[C@H]1N[C@H]2CCCC[C@@H]2NC1=O	ZINC000004499666	387566776	/nfs/dbraw/zinc/56/67/76/387566776.db2.gz	JFDHXGDWYYXPNV-BIIVOSGPSA-N	-1	1	212.249	-0.140	40	0		BBABMM
CC1(C)S[C@H]2[C@@H](N)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000004523429	384062864	/nfs/dbraw/zinc/06/28/64/384062864.db2.gz	NGHVIOIJCVXTGV-RPDRRWSUSA-N	-1	1	216.262	-0.539	40	0		BBABMM
CC(C)(C)C1(CCO)C(=O)[N-]C(=S)NC1=O	ZINC000005434564	342763776	/nfs/dbraw/zinc/76/37/76/342763776.db2.gz	XDJPALYFEGDZIG-UHFFFAOYSA-N	-1	1	244.316	-0.068	40	0		BBABMM
CCCC1(CCO)C(=O)[N-]C(=S)NC1=O	ZINC000005561309	342765959	/nfs/dbraw/zinc/76/59/59/342765959.db2.gz	QCWBDMSQWLNWJC-UHFFFAOYSA-N	-1	1	230.289	-0.314	40	0		BBABMM
C/C=c1/[n-]c(=O)/c(=C\c2ccccc2)[nH]c1=O	ZINC000005566375	342766288	/nfs/dbraw/zinc/76/62/88/342766288.db2.gz	KNNHELDBIRTMIF-RBNIUJSWSA-N	-1	1	228.251	-0.308	40	0		BBABMM
Cc1cc(=O)n2[n-]c(S(C)(=O)=O)nc2n1	ZINC000005577483	342766300	/nfs/dbraw/zinc/76/63/00/342766300.db2.gz	OWMKBKJJYMHXDG-UHFFFAOYSA-N	-1	1	228.233	-0.458	40	0		BBABMM
CCC1(CCO)C(=O)[N-]C(=S)NC1=O	ZINC000005599459	384121958	/nfs/dbraw/zinc/12/19/58/384121958.db2.gz	ORQISITYMWGFKX-UHFFFAOYSA-N	-1	1	216.262	-0.704	40	0		BBABMM
N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O	ZINC000005707043	342768730	/nfs/dbraw/zinc/76/87/30/342768730.db2.gz	HKWXCDPMGGHMHW-DTWKUNHWSA-N	-1	1	236.227	-0.313	40	0		BBABMM
O=C1COC(=C([O-])c2ccccc2)C(=O)N1	ZINC000005766418	346627295	/nfs/dbraw/zinc/62/72/95/346627295.db2.gz	ZMJXSKJUAWYQKA-SNVBAGLBSA-N	-1	1	219.196	-0.089	40	0		BBABMM
N=C(N)NS(=O)(=O)c1ccccc1C(=O)[O-]	ZINC000005771790	181191543	/nfs/dbraw/zinc/19/15/43/181191543.db2.gz	ARFOAPSJPOCBKG-UHFFFAOYSA-N	-1	1	243.244	-0.443	40	0		BBABMM
c1ccc(-c2nnn(Cc3nn[n-]n3)n2)cc1	ZINC000005775913	183384828	/nfs/dbraw/zinc/38/48/28/183384828.db2.gz	KGBOUGPQQZAPTR-UHFFFAOYSA-N	-1	1	228.219	-0.099	40	0		BBABMM
C[C@H](N1CCS(=O)(=O)CC1)[P@](=O)([O-])O	ZINC000006443146	342778109	/nfs/dbraw/zinc/77/81/09/342778109.db2.gz	MVPSEUQMCPAXQM-ZCFIWIBFSA-N	-1	1	243.221	-0.760	40	0		BBABMM
CCOC(=O)Cc1cc([O-])c2nncn2n1	ZINC000006693751	170234950	/nfs/dbraw/zinc/23/49/50/170234950.db2.gz	TYPWUAYONXCWEZ-UHFFFAOYSA-N	-1	1	222.204	-0.065	40	0		BBABMM
O=CN1CCN(c2nc3c(c(=O)[n-]2)CCC3)CC1	ZINC000008018352	385236208	/nfs/dbraw/zinc/23/62/08/385236208.db2.gz	GAAFBGZCAYQXQC-UHFFFAOYSA-N	-1	1	248.286	-0.463	40	0		BBABMM
O=C([O-])c1cc(-[n+]2nc3no[n-]c-3n2)ccc1O	ZINC000008575423	342800698	/nfs/dbraw/zinc/80/06/98/342800698.db2.gz	PZLHBAWINJJALO-UHFFFAOYSA-O	-1	1	248.178	-0.374	40	0		BBABMM
CC(C)CNc1nc(N)[nH]c(=O)c1NC=O	ZINC000008582168	167019033	/nfs/dbraw/zinc/01/90/33/167019033.db2.gz	UZLLGXDHJYOFTP-UHFFFAOYSA-N	-1	1	225.252	-0.012	40	0	in-vitro	BBABMM
CCCCNS(=O)(=O)c1n[nH]c(=O)[n-]c1=O	ZINC000008602472	384205935	/nfs/dbraw/zinc/20/59/35/384205935.db2.gz	PTKRCUQNJRECDH-UHFFFAOYSA-N	-1	1	248.264	-0.639	40	0	in-vitro	BBABMM
O=C([O-])[C@@H](CO)Nc1ncnc2[nH]cnc21	ZINC000008615419	384205782	/nfs/dbraw/zinc/20/57/82/384205782.db2.gz	XMFGUOZHGWFFHE-SCSAIBSYSA-N	-1	1	223.192	-0.790	40	0		BBABMM
CN(C)S(=O)(=O)c1nc2nc[n-]c(O)c-2n1	ZINC000008616090	384205704	/nfs/dbraw/zinc/20/57/04/384205704.db2.gz	PIYHMOBAXBCCQF-UHFFFAOYSA-N	-1	1	243.248	-0.691	40	0		BBABMM
CN(C)S(=O)(=O)c1nc2c([n-]1)nc[nH]c2=O	ZINC000008616090	384205702	/nfs/dbraw/zinc/20/57/02/384205702.db2.gz	PIYHMOBAXBCCQF-UHFFFAOYSA-N	-1	1	243.248	-0.691	40	0		BBABMM
COC(=O)c1nc(SC)[n-]c1CC(N)=O	ZINC000013216018	342865143	/nfs/dbraw/zinc/86/51/43/342865143.db2.gz	UEKXGFYWIKCNRQ-UHFFFAOYSA-N	-1	1	229.261	-0.054	40	0		BBABMM
[NH3+][C@@H](Cc1ccc([P@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000013650361	342869488	/nfs/dbraw/zinc/86/94/88/342869488.db2.gz	DGIHNAYKZDFPPV-QMMMGPOBSA-N	-1	1	245.171	-0.556	40	0		BBABMM
[NH3+][C@@H](Cc1ccc([P@@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000013650361	342869487	/nfs/dbraw/zinc/86/94/87/342869487.db2.gz	DGIHNAYKZDFPPV-QMMMGPOBSA-N	-1	1	245.171	-0.556	40	0		BBABMM
[NH3+][C@H](Cc1ccc([P@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000013650362	342869438	/nfs/dbraw/zinc/86/94/38/342869438.db2.gz	DGIHNAYKZDFPPV-MRVPVSSYSA-N	-1	1	245.171	-0.556	40	0		BBABMM
[NH3+][C@H](Cc1ccc([P@@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000013650362	342869437	/nfs/dbraw/zinc/86/94/37/342869437.db2.gz	DGIHNAYKZDFPPV-MRVPVSSYSA-N	-1	1	245.171	-0.556	40	0		BBABMM
CSc1n[nH]c([N-]S(C)(=O)=O)n1	ZINC000016248697	356905340	/nfs/dbraw/zinc/90/53/40/356905340.db2.gz	JJXZRFWTWUFQKW-UHFFFAOYSA-N	-1	1	208.268	-0.102	40	0		BBABMM
Cc1cc(=O)[n-]c(SC[C@@H](O)CO)n1	ZINC000016283893	347169781	/nfs/dbraw/zinc/16/97/81/347169781.db2.gz	WUMBEYJQWRYPLX-LURJTMIESA-N	-1	1	216.262	-0.476	40	0		BBABMM
Cc1cc(=O)[n-]c(SC[C@H](O)CO)n1	ZINC000016283896	347169473	/nfs/dbraw/zinc/16/94/73/347169473.db2.gz	WUMBEYJQWRYPLX-ZCFIWIBFSA-N	-1	1	216.262	-0.476	40	0		BBABMM
NC(=O)CCSC(=S)[N-]CCO	ZINC000016778927	181226847	/nfs/dbraw/zinc/22/68/47/181226847.db2.gz	SBFXVCCVSXTXSO-UHFFFAOYSA-N	-1	1	208.308	-0.538	40	0		BBABMM
[NH3+][C@@H](CCCNc1nc([O-])cc(=O)[nH]1)C(=O)[O-]	ZINC000016951297	342917826	/nfs/dbraw/zinc/91/78/26/342917826.db2.gz	HDZZTGNTZFTGES-YFKPBYRVSA-N	-1	1	242.235	-0.921	40	0		BBABMM
Nc1nc([O-])c(Br)c(=O)[nH]1	ZINC000016990369	342918808	/nfs/dbraw/zinc/91/88/08/342918808.db2.gz	YBRBJLJNISPECL-UHFFFAOYSA-N	-1	1	205.999	-0.180	40	0		BBABMM
O=C([O-])[C@@H]1CCCN([C@@H]2CCS(=O)(=O)C2)C1	ZINC000017043866	182510925	/nfs/dbraw/zinc/51/09/25/182510925.db2.gz	DOJJWVPFWBVDKB-RKDXNWHRSA-N	-1	1	247.316	-0.030	40	0		BBABMM
O=C([O-])[C@H]1CCCN([C@@H]2CCS(=O)(=O)C2)C1	ZINC000017043869	342919908	/nfs/dbraw/zinc/91/99/08/342919908.db2.gz	DOJJWVPFWBVDKB-DTWKUNHWSA-N	-1	1	247.316	-0.030	40	0		BBABMM
CSc1nc(C(N)=O)c(N)c(=O)[n-]1	ZINC000017105901	342920606	/nfs/dbraw/zinc/92/06/06/342920606.db2.gz	RFKYKPKINCBVAB-UHFFFAOYSA-N	-1	1	200.223	-0.827	40	0		BBABMM
N[C@@H]1CN([C@H](C(=O)[O-])c2ccc(O)cc2)C1=O	ZINC000017128309	342921180	/nfs/dbraw/zinc/92/11/80/342921180.db2.gz	HKWXCDPMGGHMHW-BDAKNGLRSA-N	-1	1	236.227	-0.313	40	0		BBABMM
N[C@H]1CN([C@H](C(=O)[O-])c2ccc(O)cc2)C1=O	ZINC000017128312	342921067	/nfs/dbraw/zinc/92/10/67/342921067.db2.gz	HKWXCDPMGGHMHW-IUCAKERBSA-N	-1	1	236.227	-0.313	40	0		BBABMM
CC(=O)Nc1c(Cl)nc(N)[n-]c1=O	ZINC000018181260	187251883	/nfs/dbraw/zinc/25/18/83/187251883.db2.gz	FESOPUJFJLFPPO-UHFFFAOYSA-N	-1	1	202.601	-0.036	40	0		BBABMM
Cc1cc(=O)n(CC(=O)[O-])c(O)c1C(N)=O	ZINC000018996886	342940599	/nfs/dbraw/zinc/94/05/99/342940599.db2.gz	NPBAHGWNTOSESU-UHFFFAOYSA-N	-1	1	226.188	-0.954	40	0		BBABMM
CN(CC[N@@H+](C)CC(=O)[O-])CC(=O)[O-]	ZINC000019367002	347322069	/nfs/dbraw/zinc/32/20/69/347322069.db2.gz	AVHSSMVTBDPMIP-UHFFFAOYSA-N	-1	1	204.226	-0.981	40	0		BBABMM
CC[C@@H](NCC[NH2+][C@H](CC)C(=O)[O-])C(=O)[O-]	ZINC000022028986	384723574	/nfs/dbraw/zinc/72/35/74/384723574.db2.gz	LLOPSLUNSGBASE-HTQZYQBOSA-N	-1	1	232.280	-0.108	40	0		BBABMM
CC[C@H](NCC[NH2+][C@@H](CC)C(=O)[O-])C(=O)[O-]	ZINC000022576811	343051720	/nfs/dbraw/zinc/05/17/20/343051720.db2.gz	LLOPSLUNSGBASE-YUMQZZPRSA-N	-1	1	232.280	-0.108	40	0		BBABMM
CC[C@@H]([NH2+]CCN[C@@H](CC)C(=O)[O-])C(=O)[O-]	ZINC000022576817	343051904	/nfs/dbraw/zinc/05/19/04/343051904.db2.gz	LLOPSLUNSGBASE-OCAPTIKFSA-N	-1	1	232.280	-0.108	40	0		BBABMM
CC[C@@H](NCC[NH2+][C@@H](CC)C(=O)[O-])C(=O)[O-]	ZINC000022576817	343051903	/nfs/dbraw/zinc/05/19/03/343051903.db2.gz	LLOPSLUNSGBASE-OCAPTIKFSA-N	-1	1	232.280	-0.108	40	0		BBABMM
C[C@@H]([NH2+]CCN[C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000023480222	385991853	/nfs/dbraw/zinc/99/18/53/385991853.db2.gz	YRXHNZVXWCZZEO-OLQVQODUSA-N	-1	1	204.226	-0.888	40	0		BBABMM
C/C(=C/[C@@H]([NH3+])C(=O)[O-])C[P@](=O)([O-])O	ZINC000026944923	187255060	/nfs/dbraw/zinc/25/50/60/187255060.db2.gz	BDYHNCZIGYIOGJ-DWFCDSDJSA-N	-1	1	209.138	-0.478	40	0	in-vitro	BBABMM
C/C(=C/[C@H]([NH3+])C(=O)[O-])C[P@](=O)([O-])O	ZINC000026944933	384888132	/nfs/dbraw/zinc/88/81/32/384888132.db2.gz	BDYHNCZIGYIOGJ-PSRSYCBASA-N	-1	1	209.138	-0.478	40	0	in-vitro	BBABMM
N[C@@]1(CCc2ccccc2)C(=O)[N-]C(=O)NC1=O	ZINC000031924719	343226618	/nfs/dbraw/zinc/22/66/18/343226618.db2.gz	ULTDSKSMKFQUJF-UHFFFAOYSA-N	-1	1	247.254	-0.113	40	0		BBABMM
COCCNC(=O)CN1CCC(C(=O)[O-])CC1	ZINC000032101599	174320841	/nfs/dbraw/zinc/32/08/41/174320841.db2.gz	CAPNOZPMDMNGEN-UHFFFAOYSA-N	-1	1	244.291	-0.454	40	0		BBABMM
COCCNC(=O)CN1CCC[C@@H](C(=O)[O-])C1	ZINC000032101603	174320098	/nfs/dbraw/zinc/32/00/98/174320098.db2.gz	BNJPHMDAXDRDCN-SECBINFHSA-N	-1	1	244.291	-0.454	40	0		BBABMM
COCCNC(=O)CN1CCC[C@H](C(=O)[O-])C1	ZINC000032101605	174320599	/nfs/dbraw/zinc/32/05/99/174320599.db2.gz	BNJPHMDAXDRDCN-VIFPVBQESA-N	-1	1	244.291	-0.454	40	0		BBABMM
CCOC(=O)N1CCN(CC(=O)[O-])CC1	ZINC000035126880	170239635	/nfs/dbraw/zinc/23/96/35/170239635.db2.gz	IWLIYROOSVJFRG-UHFFFAOYSA-N	-1	1	216.237	-0.155	40	0		BBABMM
CCOC(=O)C(C(=O)COCCOC)=C(C)[O-]	ZINC000036532514	170264003	/nfs/dbraw/zinc/26/40/03/170264003.db2.gz	CSLQACFTDUZPEX-SNVBAGLBSA-N	-1	1	246.259	-0.013	40	0		BBABMM
COC(=O)c1cc(C(=O)C(O)O)ccc1[O-]	ZINC000038272213	386130559	/nfs/dbraw/zinc/13/05/59/386130559.db2.gz	UPMCQNZIRVRJRR-UHFFFAOYSA-N	-1	1	226.184	-0.328	40	0	in-vitro	BBABMM
N[C@H]1C(=O)N[C@H](C(=O)[O-])c2ccccc21	ZINC000039086908	344087465	/nfs/dbraw/zinc/08/74/65/344087465.db2.gz	LUHAKQGBLAIGPP-SFYZADRCSA-N	-1	1	206.201	-0.058	40	0		BBABMM
N[C@@H]1C(=O)N[C@H](C(=O)[O-])c2ccccc21	ZINC000039086917	344087709	/nfs/dbraw/zinc/08/77/09/344087709.db2.gz	LUHAKQGBLAIGPP-YUMQZZPRSA-N	-1	1	206.201	-0.058	40	0		BBABMM
N[C@@H]1C(=O)N[C@@H](C(=O)[O-])c2ccccc21	ZINC000039086918	344087633	/nfs/dbraw/zinc/08/76/33/344087633.db2.gz	LUHAKQGBLAIGPP-JGVFFNPUSA-N	-1	1	206.201	-0.058	40	0		BBABMM
N[C@H]1C(=O)N[C@@H](C(=O)[O-])c2ccccc21	ZINC000039086919	344087561	/nfs/dbraw/zinc/08/75/61/344087561.db2.gz	LUHAKQGBLAIGPP-HTQZYQBOSA-N	-1	1	206.201	-0.058	40	0		BBABMM
CCOC(=O)C(C(=O)COCCOC)=C(C)[O-]	ZINC000039711912	170245637	/nfs/dbraw/zinc/24/56/37/170245637.db2.gz	CSLQACFTDUZPEX-JTQLQIEISA-N	-1	1	246.259	-0.013	40	0		BBABMM
Nc1cc(=O)[nH]c(N2CCSCC2)n1	ZINC000040175454	132347093	/nfs/dbraw/zinc/34/70/93/132347093.db2.gz	NBPPOQOPLBSJPK-UHFFFAOYSA-N	-1	1	212.278	-0.095	40	0		BBABMM
COC(=O)[C@](O)(C(F)(F)F)[P@](=O)([O-])O	ZINC000043464559	384275586	/nfs/dbraw/zinc/27/55/86/384275586.db2.gz	LNXDZNBPMCXWHE-GSVOUGTGSA-N	-1	1	238.054	-0.412	40	0		BBABMM
COC(=O)[C@](O)(C(F)(F)F)[P@@](=O)([O-])O	ZINC000043464559	384275577	/nfs/dbraw/zinc/27/55/77/384275577.db2.gz	LNXDZNBPMCXWHE-GSVOUGTGSA-N	-1	1	238.054	-0.412	40	0		BBABMM
COC(=O)[C@@](O)(C(F)(F)F)[P@](=O)([O-])O	ZINC000043464561	343473908	/nfs/dbraw/zinc/47/39/08/343473908.db2.gz	LNXDZNBPMCXWHE-VKHMYHEASA-N	-1	1	238.054	-0.412	40	0		BBABMM
COC(=O)[C@@](O)(C(F)(F)F)[P@@](=O)([O-])O	ZINC000043464561	343473904	/nfs/dbraw/zinc/47/39/04/343473904.db2.gz	LNXDZNBPMCXWHE-VKHMYHEASA-N	-1	1	238.054	-0.412	40	0		BBABMM
CN1CCN(c2ncc(C(=O)[O-])c(=O)[nH]2)CC1	ZINC000050103009	536425849	/nfs/dbraw/zinc/42/58/49/536425849.db2.gz	VWWPUEFWOVLYIW-UHFFFAOYSA-N	-1	1	238.247	-0.780	40	0		BBABMM
CNS(=O)(=O)c1cc(C(=O)[O-])ccc1O	ZINC000057340245	384885233	/nfs/dbraw/zinc/88/52/33/384885233.db2.gz	LUPYPBGJNVHTSD-UHFFFAOYSA-N	-1	1	231.229	-0.002	40	0		BBABMM
O=C([O-])[C@H]1CCN(C(=O)c2ccn[nH]2)C1	ZINC000062118799	384675733	/nfs/dbraw/zinc/67/57/33/384675733.db2.gz	QZDPLONOSZQXPF-LURJTMIESA-N	-1	1	209.205	-0.044	40	0		BBABMM
O=C([O-])[C@@H]1CCN(C(=O)c2ccn[nH]2)C1	ZINC000062118800	182513200	/nfs/dbraw/zinc/51/32/00/182513200.db2.gz	QZDPLONOSZQXPF-ZCFIWIBFSA-N	-1	1	209.205	-0.044	40	0		BBABMM
COCCNC(=O)CN1CC[C@H](C(=O)[O-])C1	ZINC000062134590	344482730	/nfs/dbraw/zinc/48/27/30/344482730.db2.gz	KKTXQNBOXHODQM-QMMMGPOBSA-N	-1	1	230.264	-0.845	40	0		BBABMM
COCCNC(=O)CN1CC[C@@H](C(=O)[O-])C1	ZINC000062134591	344482873	/nfs/dbraw/zinc/48/28/73/344482873.db2.gz	KKTXQNBOXHODQM-MRVPVSSYSA-N	-1	1	230.264	-0.845	40	0		BBABMM
CCOC(=O)[C@H](N)CC[P@](=O)([O-])O	ZINC000072201443	170274159	/nfs/dbraw/zinc/27/41/59/170274159.db2.gz	OYFPTJVOBATCBU-RXMQYKEDSA-N	-1	1	211.154	-0.555	40	0		BBABMM
CCOC(=O)[C@@H](N)CC[P@](=O)([O-])O	ZINC000072201444	170252486	/nfs/dbraw/zinc/25/24/86/170252486.db2.gz	OYFPTJVOBATCBU-YFKPBYRVSA-N	-1	1	211.154	-0.555	40	0		BBABMM
CN(C)C(=O)COc1cc(C(=O)[O-])[nH]n1	ZINC000072209326	344511073	/nfs/dbraw/zinc/51/10/73/344511073.db2.gz	GMOANDOJALZATF-UHFFFAOYSA-N	-1	1	213.193	-0.425	40	0		BBABMM
Cn1nccc1-c1cc(=O)[n-]c(CO)n1	ZINC000072209924	259316224	/nfs/dbraw/zinc/31/62/24/259316224.db2.gz	XETUOCAMRHBKBG-UHFFFAOYSA-N	-1	1	206.205	-0.337	40	0		BBABMM
CC(C)(C)OC(=O)[C@H](N)[C@H](N)C(=O)[O-]	ZINC000078277298	384437514	/nfs/dbraw/zinc/43/75/14/384437514.db2.gz	ORQMDJMEJXAOCZ-CRCLSJGQSA-N	-1	1	204.226	-0.933	40	0		BBABMM
CC(C)(C)OC(=O)[C@@H](N)[C@H](N)C(=O)[O-]	ZINC000078277299	384436300	/nfs/dbraw/zinc/43/63/00/384436300.db2.gz	ORQMDJMEJXAOCZ-WHFBIAKZSA-N	-1	1	204.226	-0.933	40	0		BBABMM
CC(C)(C)OC(=O)[C@H](N)[C@@H](N)C(=O)[O-]	ZINC000078277300	384436439	/nfs/dbraw/zinc/43/64/39/384436439.db2.gz	ORQMDJMEJXAOCZ-RFZPGFLSSA-N	-1	1	204.226	-0.933	40	0		BBABMM
CC(C)(C)OC(=O)[C@@H](N)[C@@H](N)C(=O)[O-]	ZINC000078277302	384437283	/nfs/dbraw/zinc/43/72/83/384437283.db2.gz	ORQMDJMEJXAOCZ-UHNVWZDZSA-N	-1	1	204.226	-0.933	40	0		BBABMM
CC(=O)N[C@H]1CCC[N@@H+](CC(=O)[O-])C1	ZINC000079418176	384825397	/nfs/dbraw/zinc/82/53/97/384825397.db2.gz	JSWLTEZNXOVLAY-QMMMGPOBSA-N	-1	1	200.238	-0.329	40	0		BBABMM
O=C([O-])[C@H]1CCN(C(=O)c2cnc[nH]2)C1	ZINC000084377384	345922810	/nfs/dbraw/zinc/92/28/10/345922810.db2.gz	GDBCHMVTIDURJH-LURJTMIESA-N	-1	1	209.205	-0.044	40	0		BBABMM
O=C([O-])[C@@H]1CCN(C(=O)c2cnc[nH]2)C1	ZINC000084377385	345922776	/nfs/dbraw/zinc/92/27/76/345922776.db2.gz	GDBCHMVTIDURJH-ZCFIWIBFSA-N	-1	1	209.205	-0.044	40	0		BBABMM
CCCCS(=O)(=O)c1n[n-]c(N)n1	ZINC000085343321	343591942	/nfs/dbraw/zinc/59/19/42/343591942.db2.gz	WOXRDHHOLWPNLF-UHFFFAOYSA-N	-1	1	204.255	-0.039	40	0		BBABMM
CCCCS(=O)(=O)c1nc(N)n[n-]1	ZINC000085343321	343591940	/nfs/dbraw/zinc/59/19/40/343591940.db2.gz	WOXRDHHOLWPNLF-UHFFFAOYSA-N	-1	1	204.255	-0.039	40	0		BBABMM
CCOC(=O)c1n[n-]c(Cn2cncn2)n1	ZINC000085385730	170306741	/nfs/dbraw/zinc/30/67/41/170306741.db2.gz	UZCRIERLFWWJGN-UHFFFAOYSA-N	-1	1	222.208	-0.379	40	0		BBABMM
NC(=O)CN1CCC(CC(=O)[O-])CC1	ZINC000086573361	345936783	/nfs/dbraw/zinc/93/67/83/345936783.db2.gz	WMAVIYOWLJNTTR-UHFFFAOYSA-N	-1	1	200.238	-0.342	40	0		BBABMM
COCCOCc1cc(=O)[n-]c(CO)n1	ZINC000095093991	174364790	/nfs/dbraw/zinc/36/47/90/174364790.db2.gz	ARHGCPXLKRTRBW-UHFFFAOYSA-N	-1	1	214.221	-0.575	40	0		BBABMM
Nc1c[n-]n(-c2ccncc2)c(=O)c1=O	ZINC000096347475	384930187	/nfs/dbraw/zinc/93/01/87/384930187.db2.gz	DOYWPTVPINLKCS-UHFFFAOYSA-N	-1	1	204.189	-0.085	40	0		BBABMM
CC[N-]S(=O)(=O)c1ccc[nH]c1=O	ZINC000096511710	170136847	/nfs/dbraw/zinc/13/68/47/170136847.db2.gz	FGCFIVSWLQHXOD-UHFFFAOYSA-N	-1	1	202.235	-0.327	40	0		BBABMM
O=c1[n-]c(N2CCCC2)nc2c1C[NH2+]C2	ZINC000096516478	385258441	/nfs/dbraw/zinc/25/84/41/385258441.db2.gz	AENUJQAQVYGVGL-UHFFFAOYSA-N	-1	1	206.249	-0.027	40	0		BBABMM
O=c1[n-]c(N2CCSCC2)nc2c1C[NH2+]C2	ZINC000096516493	385258642	/nfs/dbraw/zinc/25/86/42/385258642.db2.gz	XSIBYRHVFSCWBY-UHFFFAOYSA-N	-1	1	238.316	-0.074	40	0		BBABMM
CN1C[C@H](c2cc(=O)[n-]c(CO)n2)CC1=O	ZINC000096528985	173195584	/nfs/dbraw/zinc/19/55/84/173195584.db2.gz	ZPAJPDPDDUJENB-ZCFIWIBFSA-N	-1	1	223.232	-0.792	40	0		BBABMM
CN1C[C@@H](c2cc(=O)[n-]c(CO)n2)CC1=O	ZINC000096528987	173189057	/nfs/dbraw/zinc/18/90/57/173189057.db2.gz	ZPAJPDPDDUJENB-LURJTMIESA-N	-1	1	223.232	-0.792	40	0		BBABMM
CN(C)c1ncc(S(C)(=O)=O)c(=O)[n-]1	ZINC000096533113	172582079	/nfs/dbraw/zinc/58/20/79/172582079.db2.gz	SQABUEJKRGJHEH-UHFFFAOYSA-N	-1	1	217.250	-0.348	40	0		BBABMM
O=c1cc([O-])nc(N2CCSCC2)[nH]1	ZINC000100128601	384618327	/nfs/dbraw/zinc/61/83/27/384618327.db2.gz	XVIJVWYBBNEQJZ-UHFFFAOYSA-N	-1	1	213.262	-0.562	40	0		BBABMM
COCCOCC(=O)C(C(=O)OC)=C(C)[O-]	ZINC000100348585	174348320	/nfs/dbraw/zinc/34/83/20/174348320.db2.gz	ISYJMBBTQVVKHB-VIFPVBQESA-N	-1	1	232.232	-0.403	40	0		BBABMM
COCCOCC(=O)C(C(=O)OC)=C(C)[O-]	ZINC000100348589	174348296	/nfs/dbraw/zinc/34/82/96/174348296.db2.gz	ISYJMBBTQVVKHB-SECBINFHSA-N	-1	1	232.232	-0.403	40	0		BBABMM
Cc1cc(=O)n2[n-]c(S(C)(=O)=O)nc2n1	ZINC000102418317	384561399	/nfs/dbraw/zinc/56/13/99/384561399.db2.gz	MSIGCTXGGJXOQS-UHFFFAOYSA-N	-1	1	228.233	-0.870	40	0		BBABMM
O=c1cc([O-])[nH]c(=O)n1Cc1ccco1	ZINC000102585846	384578472	/nfs/dbraw/zinc/57/84/72/384578472.db2.gz	ITMFNXLZAGRROS-UHFFFAOYSA-N	-1	1	208.173	-0.117	40	0		BBABMM
C/C=c1\[n-]c(=O)/c(=C/c2ccccc2)[nH]c1=O	ZINC000104203176	384811325	/nfs/dbraw/zinc/81/13/25/384811325.db2.gz	KNNHELDBIRTMIF-IYECPERRSA-N	-1	1	228.251	-0.308	40	0		BBABMM
C[C@H](O)[C@@H](O)[C@H]1C=Nc2c(nc(N)[n-]c2=O)N1	ZINC000113418343	365821067	/nfs/dbraw/zinc/82/10/67/365821067.db2.gz	RGCXAAJZQIYZBG-MRKVFDINSA-N	-1	1	239.235	-0.998	40	0		BBABMM
C[C@H](O)[C@H](O)[C@H]1C=Nc2c(nc(N)[n-]c2=O)N1	ZINC000113418347	365820987	/nfs/dbraw/zinc/82/09/87/365820987.db2.gz	RGCXAAJZQIYZBG-RPDRRWSUSA-N	-1	1	239.235	-0.998	40	0		BBABMM
C[C@@H]([NH2+]Cc1cnc(N)nc1)P(=O)([O-])[O-]	ZINC000218772252	386584344	/nfs/dbraw/zinc/58/43/44/386584344.db2.gz	XCNCFBPXCIMHEY-YFKPBYRVSA-N	-1	1	232.180	-0.328	40	0		BBABMM
C[C@@H](NCc1cnc(N)nc1)[P@](=O)([O-])O	ZINC000218772252	386584338	/nfs/dbraw/zinc/58/43/38/386584338.db2.gz	XCNCFBPXCIMHEY-YFKPBYRVSA-N	-1	1	232.180	-0.328	40	0		BBABMM
C[C@H]([NH2+]Cc1cnc(N)nc1)P(=O)([O-])[O-]	ZINC000218772320	386583855	/nfs/dbraw/zinc/58/38/55/386583855.db2.gz	XCNCFBPXCIMHEY-RXMQYKEDSA-N	-1	1	232.180	-0.328	40	0		BBABMM
C[C@H](NCc1cnc(N)nc1)[P@](=O)([O-])O	ZINC000218772320	386583847	/nfs/dbraw/zinc/58/38/47/386583847.db2.gz	XCNCFBPXCIMHEY-RXMQYKEDSA-N	-1	1	232.180	-0.328	40	0		BBABMM
O=C([O-])[C@H]1CC[C@@H](C(=O)N2CCNCC2)S1	ZINC000225764930	526328360	/nfs/dbraw/zinc/32/83/60/526328360.db2.gz	BVYVSBFENZRPLR-JGVFFNPUSA-N	-1	1	244.316	-0.233	40	0		BBABMM
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCNCC2)S1	ZINC000225765130	526329449	/nfs/dbraw/zinc/32/94/49/526329449.db2.gz	BVYVSBFENZRPLR-HTQZYQBOSA-N	-1	1	244.316	-0.233	40	0		BBABMM
CO[C@@H]1CN([C@@H](C)C(=O)[O-])C[C@@H]1OC	ZINC000234814967	343794763	/nfs/dbraw/zinc/79/47/63/343794763.db2.gz	MFYYQQLRUOVRQG-BIIVOSGPSA-N	-1	1	203.238	-0.195	40	0		BBABMM
CO[C@@H]1CN([C@H](C)C(=O)[O-])C[C@@H]1OC	ZINC000234820495	343795093	/nfs/dbraw/zinc/79/50/93/343795093.db2.gz	MFYYQQLRUOVRQG-PRJMDXOYSA-N	-1	1	203.238	-0.195	40	0		BBABMM
Cc1nn(C)c(F)c1S(=O)(=O)[N-]N	ZINC000238851174	180350515	/nfs/dbraw/zinc/35/05/15/180350515.db2.gz	FRCWADXBOPKPNQ-UHFFFAOYSA-N	-1	1	208.218	-0.980	40	0		BBABMM
O=C([O-])[C@@H]1CCCN([C@H]2CCS(=O)(=O)C2)C1	ZINC000245204231	343591916	/nfs/dbraw/zinc/59/19/16/343591916.db2.gz	DOJJWVPFWBVDKB-BDAKNGLRSA-N	-1	1	247.316	-0.030	40	0		BBABMM
O=C([O-])[C@H]1CCCN([C@H]2CCS(=O)(=O)C2)C1	ZINC000245204232	343591994	/nfs/dbraw/zinc/59/19/94/343591994.db2.gz	DOJJWVPFWBVDKB-IUCAKERBSA-N	-1	1	247.316	-0.030	40	0		BBABMM
O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2n1C1CC1	ZINC000256053915	370638349	/nfs/dbraw/zinc/63/83/49/370638349.db2.gz	UDPGZSLIJIDQDS-UHFFFAOYSA-N	-1	1	208.177	-0.134	40	0		BBABMM
Cc1cc(=O)[n-]c([C@H]2CN(CCO)CCO2)n1	ZINC000257259923	178204115	/nfs/dbraw/zinc/20/41/15/178204115.db2.gz	LARFCGCLUKHZQL-SECBINFHSA-N	-1	1	239.275	-0.144	40	0		BBABMM
Cc1cc(=O)[n-]c([C@@H]2CN(CCO)CCO2)n1	ZINC000257259924	178204025	/nfs/dbraw/zinc/20/40/25/178204025.db2.gz	LARFCGCLUKHZQL-VIFPVBQESA-N	-1	1	239.275	-0.144	40	0		BBABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1COCCN1	ZINC000257326088	385765525	/nfs/dbraw/zinc/76/55/25/385765525.db2.gz	WVSYWFQCCKYSSA-LURJTMIESA-N	-1	1	231.277	-0.526	40	0		BBABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1COCCN1	ZINC000257326088	385765524	/nfs/dbraw/zinc/76/55/24/385765524.db2.gz	WVSYWFQCCKYSSA-LURJTMIESA-N	-1	1	231.277	-0.526	40	0		BBABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1COCCN1	ZINC000257326089	385764068	/nfs/dbraw/zinc/76/40/68/385764068.db2.gz	WVSYWFQCCKYSSA-ZCFIWIBFSA-N	-1	1	231.277	-0.526	40	0		BBABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1COCCN1	ZINC000257326089	385764064	/nfs/dbraw/zinc/76/40/64/385764064.db2.gz	WVSYWFQCCKYSSA-ZCFIWIBFSA-N	-1	1	231.277	-0.526	40	0		BBABMM
CO[C@@H]1CN([C@H](C)C(=O)[O-])C[C@H]1OC	ZINC000300053080	343796615	/nfs/dbraw/zinc/79/66/15/343796615.db2.gz	MFYYQQLRUOVRQG-BWZBUEFSSA-N	-1	1	203.238	-0.195	40	0		BBABMM
CO[C@@H]1CN([C@@H](C)C(=O)[O-])C[C@H]1OC	ZINC000300053081	343796489	/nfs/dbraw/zinc/79/64/89/343796489.db2.gz	MFYYQQLRUOVRQG-XLPZGREQSA-N	-1	1	203.238	-0.195	40	0		BBABMM
CNc1cc(C2CC2)nc(NCC(=O)[O-])n1	ZINC000329058969	173208755	/nfs/dbraw/zinc/20/87/55/173208755.db2.gz	WEDXGHYCAWGAKY-UHFFFAOYSA-N	-1	1	222.248	-0.264	40	0		BBABMM
CCO[C@@H]1CN(CC(=O)[O-])C[C@H]1OC	ZINC000409429049	350476515	/nfs/dbraw/zinc/47/65/15/350476515.db2.gz	HIEYSJYZJJIMLK-HTQZYQBOSA-N	-1	1	203.238	-0.193	40	0		BBABMM
CCO[C@@H]1CN(CC(=O)[O-])C[C@@H]1OC	ZINC000409429050	343804633	/nfs/dbraw/zinc/80/46/33/343804633.db2.gz	HIEYSJYZJJIMLK-JGVFFNPUSA-N	-1	1	203.238	-0.193	40	0		BBABMM
CCO[C@H]1CN(CC(=O)[O-])C[C@H]1OC	ZINC000409429051	343804674	/nfs/dbraw/zinc/80/46/74/343804674.db2.gz	HIEYSJYZJJIMLK-SFYZADRCSA-N	-1	1	203.238	-0.193	40	0		BBABMM
CCO[C@H]1CN(CC(=O)[O-])C[C@@H]1OC	ZINC000409429053	343804753	/nfs/dbraw/zinc/80/47/53/343804753.db2.gz	HIEYSJYZJJIMLK-YUMQZZPRSA-N	-1	1	203.238	-0.193	40	0		BBABMM
O=c1[n-]c(=S)c2c(n1C(CO)CO)CCC2	ZINC000409429116	343804645	/nfs/dbraw/zinc/80/46/45/343804645.db2.gz	IBSQZBDLIMPHPL-UHFFFAOYSA-N	-1	1	242.300	-0.454	40	0		BBABMM
O=C1[N-]C(=O)C2(CC3(C2)CCOCC3)C(=O)N1	ZINC000409434582	343834247	/nfs/dbraw/zinc/83/42/47/343834247.db2.gz	YEUROZBOHUNMFT-UHFFFAOYSA-N	-1	1	238.243	-0.071	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@@H](n2cccn2)[C@@H](O)C1	ZINC000409434729	343835047	/nfs/dbraw/zinc/83/50/47/343835047.db2.gz	QIYVNRUEJDHDQA-HLTSFMKQSA-N	-1	1	225.248	-0.426	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@@H](O)[C@@H](n2cccn2)C1	ZINC000409434730	343835119	/nfs/dbraw/zinc/83/51/19/343835119.db2.gz	QIYVNRUEJDHDQA-HRDYMLBCSA-N	-1	1	225.248	-0.426	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@@H](O)[C@H](n2cccn2)C1	ZINC000409434731	343834798	/nfs/dbraw/zinc/83/47/98/343834798.db2.gz	QIYVNRUEJDHDQA-IWSPIJDZSA-N	-1	1	225.248	-0.426	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@H](O)[C@@H](n2cccn2)C1	ZINC000409434732	343834923	/nfs/dbraw/zinc/83/49/23/343834923.db2.gz	QIYVNRUEJDHDQA-VGMNWLOBSA-N	-1	1	225.248	-0.426	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@@H](n2ccnc2)[C@@H](O)C1	ZINC000409435061	350479136	/nfs/dbraw/zinc/47/91/36/350479136.db2.gz	SCUCSBYHJFRFLC-HLTSFMKQSA-N	-1	1	225.248	-0.426	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@@H](O)[C@@H](n2ccnc2)C1	ZINC000409435062	343836083	/nfs/dbraw/zinc/83/60/83/343836083.db2.gz	SCUCSBYHJFRFLC-HRDYMLBCSA-N	-1	1	225.248	-0.426	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@@H](O)[C@H](n2ccnc2)C1	ZINC000409435063	343836190	/nfs/dbraw/zinc/83/61/90/343836190.db2.gz	SCUCSBYHJFRFLC-IWSPIJDZSA-N	-1	1	225.248	-0.426	40	0		BBABMM
C[C@H](C(=O)[O-])N1C[C@H](O)[C@@H](n2ccnc2)C1	ZINC000409435064	343835920	/nfs/dbraw/zinc/83/59/20/343835920.db2.gz	SCUCSBYHJFRFLC-VGMNWLOBSA-N	-1	1	225.248	-0.426	40	0		BBABMM
CCO[C@@H]1CN([C@@H](C)C(=O)[O-])C[C@@H]1O	ZINC000409435376	343833069	/nfs/dbraw/zinc/83/30/69/343833069.db2.gz	UHZWHNLGTANWIJ-BIIVOSGPSA-N	-1	1	203.238	-0.459	40	0		BBABMM
CCO[C@@H]1CN([C@H](C)C(=O)[O-])C[C@H]1O	ZINC000409435377	343833315	/nfs/dbraw/zinc/83/33/15/343833315.db2.gz	UHZWHNLGTANWIJ-BWZBUEFSSA-N	-1	1	203.238	-0.459	40	0		BBABMM
CCO[C@@H]1CN([C@H](C)C(=O)[O-])C[C@@H]1O	ZINC000409435378	343833199	/nfs/dbraw/zinc/83/31/99/343833199.db2.gz	UHZWHNLGTANWIJ-GJMOJQLCSA-N	-1	1	203.238	-0.459	40	0		BBABMM
CCO[C@@H]1CN([C@@H](C)C(=O)[O-])C[C@H]1O	ZINC000409435379	343833309	/nfs/dbraw/zinc/83/33/09/343833309.db2.gz	UHZWHNLGTANWIJ-XLPZGREQSA-N	-1	1	203.238	-0.459	40	0		BBABMM
CC[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](OC)C1	ZINC000409436377	343838579	/nfs/dbraw/zinc/83/85/79/343838579.db2.gz	ZOIJZAICHBJIOM-CSMHCCOUSA-N	-1	1	203.238	-0.459	40	0		BBABMM
CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](OC)[C@@H](O)C1	ZINC000409436378	343838678	/nfs/dbraw/zinc/83/86/78/343838678.db2.gz	ZOIJZAICHBJIOM-GJMOJQLCSA-N	-1	1	203.238	-0.459	40	0		BBABMM
CN1CCCN(c2ns[n-]c2=O)CC1	ZINC000409436487	350479078	/nfs/dbraw/zinc/47/90/78/350479078.db2.gz	BCHOPPSPQSJDGK-UHFFFAOYSA-N	-1	1	214.294	-0.027	40	0		BBABMM
O=C([O-])Cc1[nH]nc2c1CS(=O)(=O)CC2	ZINC000409437200	350480433	/nfs/dbraw/zinc/48/04/33/350480433.db2.gz	FGBIWYKJKHPLHJ-UHFFFAOYSA-N	-1	1	230.245	-0.492	40	0		BBABMM
O=C([O-])[C@H]1[C@@H]2COCC[N@@H+]2C[C@H]1C(=O)[O-]	ZINC000409442475	343858400	/nfs/dbraw/zinc/85/84/00/343858400.db2.gz	VQSLTBWZQMZFLB-DSYKOEDSSA-N	-1	1	215.205	-0.898	40	0		BBABMM
O=C([O-])[C@@H]1[C@H](C(=O)[O-])C[N@H+]2CCOC[C@H]12	ZINC000409442476	343858370	/nfs/dbraw/zinc/85/83/70/343858370.db2.gz	VQSLTBWZQMZFLB-FSDSQADBSA-N	-1	1	215.205	-0.898	40	0		BBABMM
O=C([O-])[C@@H]1C[N@H+]2CCOC[C@@H]2[C@H]1C(=O)[O-]	ZINC000409442477	343858383	/nfs/dbraw/zinc/85/83/83/343858383.db2.gz	VQSLTBWZQMZFLB-QYNIQEEDSA-N	-1	1	215.205	-0.898	40	0		BBABMM
O=C([O-])[C@@H]1C[N@H+]2CCOC[C@H]2[C@H]1C(=O)[O-]	ZINC000409442478	343858562	/nfs/dbraw/zinc/85/85/62/343858562.db2.gz	VQSLTBWZQMZFLB-VQVTYTSYSA-N	-1	1	215.205	-0.898	40	0		BBABMM
O=C1[N-]C(=O)C(=CNCCCO)S1	ZINC000584905802	343591882	/nfs/dbraw/zinc/59/18/82/343591882.db2.gz	YTCANCGYJKRNQV-PLNGDYQASA-N	-1	1	202.235	-0.217	40	0		BBABMM
O=C([O-])CCCCc1nnc2nc[nH]n2c1=O	ZINC000584905905	343605503	/nfs/dbraw/zinc/60/55/03/343605503.db2.gz	YDRHHQJSCITKRX-UHFFFAOYSA-N	-1	1	237.219	-0.390	40	0		BBABMM