smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(c2c[nH]c(=O)[nH]c2=O)CC1	ZINC000000216970	536418301	/nfs/dbraw/zinc/41/83/01/536418301.db2.gz	RMNDGXXTTCVLEK-UHFFFAOYSA-N	1	1	210.237	-1.185	40	0		BAABMO
CC(=O)N[C@@H]1[C@@H]([NH3+])O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000000895539	349837924	/nfs/dbraw/zinc/83/79/24/349837924.db2.gz	MCGXOCXFFNKASF-WXUMCUSRSA-N	1	1	220.225	-3.111	40	0		BAABMO
OCC[N@H+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000000897171	349838122	/nfs/dbraw/zinc/83/81/22/349838122.db2.gz	IBAQFPQHRJAVAV-YWIQKCBGSA-N	1	1	207.226	-3.262	40	0		BAABMO
Nc1nc(N)[nH+]c(N(CCO)CCO)n1	ZINC000001688107	346464441	/nfs/dbraw/zinc/46/44/41/346464441.db2.gz	HBZYZTJALUPAGJ-UHFFFAOYSA-N	1	1	214.229	-2.173	40	0		BAABMO
C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O	ZINC000002560955	383976304	/nfs/dbraw/zinc/97/63/04/383976304.db2.gz	PQEJBCGUUQUEQQ-WDSKDSINSA-N	1	1	244.299	-2.433	40	0		BAABMO
OCC[N@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831132	183077160	/nfs/dbraw/zinc/07/71/60/183077160.db2.gz	IBAQFPQHRJAVAV-OSMVPFSASA-N	1	1	207.226	-3.262	40	0		BAABMO
OCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000003831133	183076932	/nfs/dbraw/zinc/07/69/32/183076932.db2.gz	IBAQFPQHRJAVAV-RULNZFCNSA-N	1	1	207.226	-3.262	40	0	in-vitro	BAABMO
OCC[N@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000003831134	183076213	/nfs/dbraw/zinc/07/62/13/183076213.db2.gz	IBAQFPQHRJAVAV-LXGUWJNJSA-N	1	1	207.226	-3.262	40	0	in-man	BAABMO
OCC[N@H+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	ZINC000004165550	183076756	/nfs/dbraw/zinc/07/67/56/183076756.db2.gz	IBAQFPQHRJAVAV-FKSUSPILSA-N	1	1	207.226	-3.262	40	0	in-man	BAABMO
NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+]	ZINC000004879758	181353667	/nfs/dbraw/zinc/35/36/67/181353667.db2.gz	AULACEUJTNTLSY-LURJTMIESA-N	1	1	211.225	-2.119	40	0		BAABMO
OCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	ZINC000011592756	183077136	/nfs/dbraw/zinc/07/71/36/183077136.db2.gz	IBAQFPQHRJAVAV-DKXJUACHSA-N	1	1	207.226	-3.262	40	0	in-vitro	BAABMO
NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C[NH3+]	ZINC000016921152	181203987	/nfs/dbraw/zinc/20/39/87/181203987.db2.gz	AULACEUJTNTLSY-ZCFIWIBFSA-N	1	1	211.225	-1.069	40	0		BAABMO
C[NH+](C)CCn1cnc2c1C(=O)NC(=O)C2N	ZINC000020101590	388755403	/nfs/dbraw/zinc/75/54/03/388755403.db2.gz	CDERCPMEMWDLLU-ZCFIWIBFSA-N	1	1	237.263	-1.286	40	0		BAABMO
C[NH+](C)CCn1cnc2c1C(=O)NC(=O)C2N	ZINC000020101592	388754078	/nfs/dbraw/zinc/75/40/78/388754078.db2.gz	CDERCPMEMWDLLU-LURJTMIESA-N	1	1	237.263	-1.286	40	0		BAABMO
[NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1	ZINC000020464999	388771096	/nfs/dbraw/zinc/77/10/96/388771096.db2.gz	VSFDTHHHMPAPAK-XFWSIPNHSA-N	1	1	216.281	-1.470	40	0	biogenic,in-vitro	BAABMO
C[NH+]1CCN(C(=O)C[C@@H]2NCCNC2=O)CC1	ZINC000022183427	136277935	/nfs/dbraw/zinc/27/79/35/136277935.db2.gz	WVMOZEALQAVQDR-VIFPVBQESA-N	1	1	240.307	-1.762	40	0		BAABMO
C[NH+]1CCN(C(=O)C[C@H]2NCCNC2=O)CC1	ZINC000022183431	136277908	/nfs/dbraw/zinc/27/79/08/136277908.db2.gz	WVMOZEALQAVQDR-SECBINFHSA-N	1	1	240.307	-1.762	40	0		BAABMO
COCCNC(=O)CN1CC[NH+](C)CC1	ZINC000022585655	174320591	/nfs/dbraw/zinc/32/05/91/174320591.db2.gz	LMYZPNIJIWCSJK-UHFFFAOYSA-N	1	1	215.297	-1.004	40	0		BAABMO
COC[C@H](O)C[NH2+]CCNC[C@H](O)COC	ZINC000022947453	385950345	/nfs/dbraw/zinc/95/03/45/385950345.db2.gz	YJGUOVWAFGMMMY-AOOOYVTPSA-N	1	1	236.312	-1.820	40	0		BAABMO
CCNC(=O)C(=O)NCCC[NH+]1CCOCC1	ZINC000023973087	350216965	/nfs/dbraw/zinc/21/69/65/350216965.db2.gz	SYTGOUNCHQMGRF-UHFFFAOYSA-N	1	1	243.307	-1.039	40	0		BAABMO
COCCS(=O)(=O)N1CC[NH2+]CC1	ZINC000032012035	174371607	/nfs/dbraw/zinc/37/16/07/174371607.db2.gz	DUMSVWJUZRDHBD-UHFFFAOYSA-N	1	1	208.283	-1.132	40	0		BAABMO
CCNC1=[NH+][C@@H]2[C@H](O[C@@H](CO)[C@@H](O)[C@@H]2O)S1	ZINC000035653215	170108343	/nfs/dbraw/zinc/10/83/43/170108343.db2.gz	PPAIMZHKIXDJRN-TVNFTVLESA-N	1	1	248.304	-1.494	40	0	in-vitro	BAABMO
CS(=O)(=O)CC[NH2+]CCS(C)(=O)=O	ZINC000037750325	323108146	/nfs/dbraw/zinc/10/81/46/323108146.db2.gz	PZEWQVIQOXHXMJ-UHFFFAOYSA-N	1	1	229.323	-1.335	40	0		BAABMO
COC(=O)[C@@H](N)CC[C@H]([NH3+])C(=O)OC	ZINC000039293913	349309088	/nfs/dbraw/zinc/30/90/88/349309088.db2.gz	AWPDHQWTELERJT-WDSKDSINSA-N	1	1	204.226	-1.233	40	0		BAABMO
COC(=O)[C@H](N)CC[C@@H]([NH3+])C(=O)OC	ZINC000039293915	349309218	/nfs/dbraw/zinc/30/92/18/349309218.db2.gz	AWPDHQWTELERJT-PHDIDXHHSA-N	1	1	204.226	-1.233	40	0		BAABMO
CCNC1=[NH+][C@H]2[C@H](O[C@@H](CO)[C@@H](O)[C@@H]2O)S1	ZINC000044028930	170108600	/nfs/dbraw/zinc/10/86/00/170108600.db2.gz	PPAIMZHKIXDJRN-SLBCVNJHSA-N	1	1	248.304	-1.494	40	0	in-vitro	BAABMO
CCNC1=[NH+][C@H]2[C@H](O[C@@H](CO)[C@@H](O)[C@H]2O)S1	ZINC000045789160	170108373	/nfs/dbraw/zinc/10/83/73/170108373.db2.gz	PPAIMZHKIXDJRN-FMGWEMOISA-N	1	1	248.304	-1.494	40	0	in-vitro	BAABMO
CCNC1=[NH+][C@@H]2[C@H](O[C@@H](CO)[C@@H](O)[C@H]2O)S1	ZINC000045789163	170108396	/nfs/dbraw/zinc/10/83/96/170108396.db2.gz	PPAIMZHKIXDJRN-YOWKYNACSA-N	1	1	248.304	-1.494	40	0	in-vitro	BAABMO
COCCNC(=O)C[N@H+]1CC[C@H](O)C1	ZINC000061707755	344356998	/nfs/dbraw/zinc/35/69/98/344356998.db2.gz	DULITJWMTBBTGG-QMMMGPOBSA-N	1	1	202.254	-1.184	40	0		BAABMO
COCCNC(=O)C[N@@H+]1CC[C@H](O)C1	ZINC000061707755	344356996	/nfs/dbraw/zinc/35/69/96/344356996.db2.gz	DULITJWMTBBTGG-QMMMGPOBSA-N	1	1	202.254	-1.184	40	0		BAABMO
COCCNC(=O)C[N@H+]1CC[C@@H](O)C1	ZINC000061707756	344357234	/nfs/dbraw/zinc/35/72/34/344357234.db2.gz	DULITJWMTBBTGG-MRVPVSSYSA-N	1	1	202.254	-1.184	40	0		BAABMO
COCCNC(=O)C[N@@H+]1CC[C@@H](O)C1	ZINC000061707756	344357232	/nfs/dbraw/zinc/35/72/32/344357232.db2.gz	DULITJWMTBBTGG-MRVPVSSYSA-N	1	1	202.254	-1.184	40	0		BAABMO
C[N@@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2CC(N)=O	ZINC000067897684	173190448	/nfs/dbraw/zinc/19/04/48/173190448.db2.gz	QXFFDZMHWBORTK-RQJHMYQMSA-N	1	1	213.237	-1.987	40	0	biogenic,in-vitro	BAABMO
C[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2CC(N)=O	ZINC000067897684	173190446	/nfs/dbraw/zinc/19/04/46/173190446.db2.gz	QXFFDZMHWBORTK-RQJHMYQMSA-N	1	1	213.237	-1.987	40	0	biogenic,in-vitro	BAABMO
CC(C)[N@@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2CC(N)=O	ZINC000067897702	167031247	/nfs/dbraw/zinc/03/12/47/167031247.db2.gz	WHAOZVIHRNGELJ-BDAKNGLRSA-N	1	1	241.291	-1.208	40	0	biogenic,in-vitro	BAABMO
O=CN1CCN(CC2(O)CC[NH2+]CC2)CC1	ZINC000071533271	384959958	/nfs/dbraw/zinc/95/99/58/384959958.db2.gz	JSLRBJUWXDAYBB-UHFFFAOYSA-N	1	1	227.308	-1.125	40	0		BAABMO
C[C@H]([NH3+])C(=O)[C@H](c1cnc[nH]1)[C@H]([NH3+])C(=O)[O-]	ZINC000071614022	368381566	/nfs/dbraw/zinc/38/15/66/368381566.db2.gz	IUMDMUUFPQAZJY-JHYUDYDFSA-N	1	1	226.236	-1.179	40	0		BAABMO
CN1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1	ZINC000083871895	173068937	/nfs/dbraw/zinc/06/89/37/173068937.db2.gz	PJGKJQSDJRGZLI-VIFPVBQESA-N	1	1	213.281	-1.251	40	0		BAABMO
CN1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1	ZINC000083871896	173071411	/nfs/dbraw/zinc/07/14/11/173071411.db2.gz	PJGKJQSDJRGZLI-SECBINFHSA-N	1	1	213.281	-1.251	40	0		BAABMO
CNC(=O)[C@@H]1C[NH2+]CCN1C(=O)COC	ZINC000084211874	173300306	/nfs/dbraw/zinc/30/03/06/173300306.db2.gz	ZXGARUPHEXZEPB-ZETCQYMHSA-N	1	1	215.253	-1.821	40	0		BAABMO
CNC(=O)[C@H]1C[NH2+]CCN1C(=O)COC	ZINC000084211875	173307989	/nfs/dbraw/zinc/30/79/89/173307989.db2.gz	ZXGARUPHEXZEPB-SSDOTTSWSA-N	1	1	215.253	-1.821	40	0		BAABMO
CNC(=O)[C@@H]1C[NH2+]CCN1C(=O)CCOC	ZINC000084211876	173300041	/nfs/dbraw/zinc/30/00/41/173300041.db2.gz	FBIOVNVVMDCSIH-QMMMGPOBSA-N	1	1	229.280	-1.431	40	0		BAABMO
CNC(=O)[C@H]1C[NH2+]CCN1C(=O)CCOC	ZINC000084211877	173308387	/nfs/dbraw/zinc/30/83/87/173308387.db2.gz	FBIOVNVVMDCSIH-MRVPVSSYSA-N	1	1	229.280	-1.431	40	0		BAABMO
Nc1nc(N)[nH+]c(N2CCC(O)CC2)n1	ZINC000090715615	384071852	/nfs/dbraw/zinc/07/18/52/384071852.db2.gz	QKSQXWRXONQWHV-UHFFFAOYSA-N	1	1	210.241	-1.003	40	0		BAABMO
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1[NH3+]	ZINC000094986251	388559855	/nfs/dbraw/zinc/55/98/55/388559855.db2.gz	WUMASPLSIOTVFH-DDYGQXQVSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+]	ZINC000094986251	388559851	/nfs/dbraw/zinc/55/98/51/388559851.db2.gz	WUMASPLSIOTVFH-DDYGQXQVSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@@H]1CO[C@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1[NH3+]	ZINC000094986252	388559387	/nfs/dbraw/zinc/55/93/87/388559387.db2.gz	WUMASPLSIOTVFH-MUBRXSNZSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@@H]1OC[C@H]1[NH3+]	ZINC000094986252	388559384	/nfs/dbraw/zinc/55/93/84/388559384.db2.gz	WUMASPLSIOTVFH-MUBRXSNZSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@H]1CO[C@@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1[NH3+]	ZINC000094986253	388559890	/nfs/dbraw/zinc/55/98/90/388559890.db2.gz	WUMASPLSIOTVFH-UIPKGFOGSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@H]1OC[C@@H]1[NH3+]	ZINC000094986253	388559887	/nfs/dbraw/zinc/55/98/87/388559887.db2.gz	WUMASPLSIOTVFH-UIPKGFOGSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1[NH3+]	ZINC000094986254	388559347	/nfs/dbraw/zinc/55/93/47/388559347.db2.gz	WUMASPLSIOTVFH-DDHWAKIPSA-N	1	1	232.192	-2.560	40	0		BAABMO
[NH3+]Cc1nc(CC(=O)N2CCOCC2)no1	ZINC000095095731	385140941	/nfs/dbraw/zinc/14/09/41/385140941.db2.gz	PSHLHWGVJSOPML-UHFFFAOYSA-N	1	1	226.236	-1.070	40	0		BAABMO
CN(C)C(=O)COCc1nnn2c1C[NH2+]CC2	ZINC000096084264	172372870	/nfs/dbraw/zinc/37/28/70/172372870.db2.gz	JMANOBCGFKTEKB-UHFFFAOYSA-N	1	1	239.279	-1.014	40	0		BAABMO
O=c1[nH]cccc1S(=O)(=O)N1CC[NH2+]CC1	ZINC000096516507	385259495	/nfs/dbraw/zinc/25/94/95/385259495.db2.gz	BTCAMRYJUCGWMP-UHFFFAOYSA-N	1	1	243.288	-1.031	40	0		BAABMO
CCNC1=[NH+][C@@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1	ZINC000106604057	355779033	/nfs/dbraw/zinc/77/90/33/355779033.db2.gz	PPAIMZHKIXDJRN-DWOUCZDBSA-N	1	1	248.304	-1.494	40	0	in-vitro	BAABMO
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@H]1OC[C@@H]1[NH3+]	ZINC000109833657	387058842	/nfs/dbraw/zinc/05/88/42/387058842.db2.gz	WUMASPLSIOTVFH-GXZSMAFLSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@H]1CO[C@@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+]	ZINC000109833657	387058838	/nfs/dbraw/zinc/05/88/38/387058838.db2.gz	WUMASPLSIOTVFH-GXZSMAFLSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@H]1[NH3+]	ZINC000109833661	398344334	/nfs/dbraw/zinc/34/43/34/398344334.db2.gz	WUMASPLSIOTVFH-KJQSODDZSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+]	ZINC000109833661	398344333	/nfs/dbraw/zinc/34/43/33/398344333.db2.gz	WUMASPLSIOTVFH-KJQSODDZSA-N	1	1	232.192	-2.560	40	0		BAABMO
N[C@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+]	ZINC000109833664	398344282	/nfs/dbraw/zinc/34/42/82/398344282.db2.gz	WUMASPLSIOTVFH-JSKVFSMCSA-N	1	1	232.192	-2.560	40	0		BAABMO
Cc1cn([C@H]2C[NH2+]C[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000137233994	384524585	/nfs/dbraw/zinc/52/45/85/384524585.db2.gz	QRILCWUZCLCFKS-JGVFFNPUSA-N	1	1	241.247	-1.676	40	0		BAABMO
CCNC1=[NH+][C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@H]2O)S1	ZINC000148959784	368350772	/nfs/dbraw/zinc/35/07/72/368350772.db2.gz	PPAIMZHKIXDJRN-UIAUGNHASA-N	1	1	248.304	-1.494	40	0		BAABMO
COC(=O)[C@H]([NH3+])Cn1cc(CO)nn1	ZINC000169726407	385418948	/nfs/dbraw/zinc/41/89/48/385418948.db2.gz	SGBOTRXLCAVEDN-ZCFIWIBFSA-N	1	1	200.198	-1.729	40	0		BAABMO
COC(=O)[C@@H]([NH3+])Cn1cc(CO)nn1	ZINC000169726408	385418161	/nfs/dbraw/zinc/41/81/61/385418161.db2.gz	SGBOTRXLCAVEDN-LURJTMIESA-N	1	1	200.198	-1.729	40	0		BAABMO
COC(=O)[C@@H]([NH3+])[C@H](C)n1cc(CO)nn1	ZINC000169726583	173706626	/nfs/dbraw/zinc/70/66/26/173706626.db2.gz	RZIWUUAJWWXEQE-FSPLSTOPSA-N	1	1	214.225	-1.168	40	0		BAABMO
COC(=O)[C@@H]([NH3+])[C@@H](C)n1cc(CO)nn1	ZINC000169726584	385418535	/nfs/dbraw/zinc/41/85/35/385418535.db2.gz	RZIWUUAJWWXEQE-VDTYLAMSSA-N	1	1	214.225	-1.168	40	0		BAABMO
COC(=O)[C@H]([NH3+])[C@H](C)n1cc(CO)nn1	ZINC000169726585	385418607	/nfs/dbraw/zinc/41/86/07/385418607.db2.gz	RZIWUUAJWWXEQE-CAHLUQPWSA-N	1	1	214.225	-1.168	40	0		BAABMO
COC(=O)[C@H]([NH3+])[C@@H](C)n1cc(CO)nn1	ZINC000169726586	385418682	/nfs/dbraw/zinc/41/86/82/385418682.db2.gz	RZIWUUAJWWXEQE-IYSWYEEDSA-N	1	1	214.225	-1.168	40	0		BAABMO
O=c1ccn([C@H]2C[NH2+]C[C@@H](CO)O2)c(=O)[nH]1	ZINC000203215459	183005231	/nfs/dbraw/zinc/00/52/31/183005231.db2.gz	IDNAQZWHCIFRFA-POYBYMJQSA-N	1	1	227.220	-1.984	40	0		BAABMO
C[N@H+]1CCO[C@@](C)(C(=O)N2CC(C(N)=O)C2)C1	ZINC000205680157	368356433	/nfs/dbraw/zinc/35/64/33/368356433.db2.gz	KRZFCBWPUSYHSJ-LLVKDONJSA-N	1	1	241.291	-1.349	40	0		BAABMO
C[N@@H+]1CCO[C@@](C)(C(=O)N2CC(C(N)=O)C2)C1	ZINC000205680157	368356426	/nfs/dbraw/zinc/35/64/26/368356426.db2.gz	KRZFCBWPUSYHSJ-LLVKDONJSA-N	1	1	241.291	-1.349	40	0		BAABMO
C[N@H+]1CCO[C@](C)(C(=O)N2CC(C(N)=O)C2)C1	ZINC000205680170	348573552	/nfs/dbraw/zinc/57/35/52/348573552.db2.gz	KRZFCBWPUSYHSJ-NSHDSACASA-N	1	1	241.291	-1.349	40	0		BAABMO
C[N@@H+]1CCO[C@](C)(C(=O)N2CC(C(N)=O)C2)C1	ZINC000205680170	348573549	/nfs/dbraw/zinc/57/35/49/348573549.db2.gz	KRZFCBWPUSYHSJ-NSHDSACASA-N	1	1	241.291	-1.349	40	0		BAABMO
CNC(=O)[C@H]1CN(C)CCN(C(=O)C[NH2+]C)C1	ZINC000205691384	368358428	/nfs/dbraw/zinc/35/84/28/368358428.db2.gz	VLUUMXWYCQXUPN-VIFPVBQESA-N	1	1	242.323	-1.658	40	0		BAABMO
CNC(=O)[C@@H]1CN(C)CCN(C(=O)C[NH2+]C)C1	ZINC000205691408	368358846	/nfs/dbraw/zinc/35/88/46/368358846.db2.gz	VLUUMXWYCQXUPN-SECBINFHSA-N	1	1	242.323	-1.658	40	0		BAABMO
CN(C)C(=O)[C@H]1CN(CC(N)=O)CC[N@@H+](C)C1	ZINC000205694857	368358869	/nfs/dbraw/zinc/35/88/69/368358869.db2.gz	NRMRHGQWNSMXGD-SECBINFHSA-N	1	1	242.323	-1.577	40	0		BAABMO
O=CN1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1	ZINC000216592723	388357436	/nfs/dbraw/zinc/35/74/36/388357436.db2.gz	MYTHJCQZINJNOS-VIFPVBQESA-N	1	1	227.264	-1.725	40	0		BAABMO
O=CN1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1	ZINC000216592776	388357689	/nfs/dbraw/zinc/35/76/89/388357689.db2.gz	MYTHJCQZINJNOS-SECBINFHSA-N	1	1	227.264	-1.725	40	0		BAABMO
Cn1ccnc1C[NH2+][C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	ZINC000225503647	388724444	/nfs/dbraw/zinc/72/44/44/388724444.db2.gz	KUSWECOYJYEOKZ-OYBPUVFXSA-N	1	1	241.291	-1.388	40	0	biogenic,in-vitro	BAABMO
CCNC1=[NH+][C@@H]2[C@H](O[C@H](CO)[C@H](O)[C@H]2O)S1	ZINC000245190548	170108546	/nfs/dbraw/zinc/10/85/46/170108546.db2.gz	PPAIMZHKIXDJRN-IMFYSGRJSA-N	1	1	248.304	-1.494	40	0	in-vitro	BAABMO
CN1C(=O)CO[C@H]2C[N@H+](CCC(N)=O)C[C@@H]21	ZINC000257211999	385753005	/nfs/dbraw/zinc/75/30/05/385753005.db2.gz	CBMMORMRWMNXKT-YUMQZZPRSA-N	1	1	227.264	-1.597	40	0		BAABMO
COCC[N@H+]1C[C@@H](O)[C@H](NC(=O)COC)C1	ZINC000257217807	174318716	/nfs/dbraw/zinc/31/87/16/174318716.db2.gz	DASGVAAUNOCWFN-RKDXNWHRSA-N	1	1	232.280	-1.560	40	0		BAABMO
CCOCC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1	ZINC000257221705	170340303	/nfs/dbraw/zinc/34/03/03/170340303.db2.gz	DQEWLONERUQHSK-SECBINFHSA-N	1	1	243.307	-1.102	40	0		BAABMO
CCOCC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1	ZINC000257221706	170340080	/nfs/dbraw/zinc/34/00/80/170340080.db2.gz	DQEWLONERUQHSK-VIFPVBQESA-N	1	1	243.307	-1.102	40	0		BAABMO
CCS(=O)(=O)N[C@H]1C[N@@H+](C)C[C@H]1C(=O)NC	ZINC000257235233	385756473	/nfs/dbraw/zinc/75/64/73/385756473.db2.gz	GWZQPPOFHPYJDH-SFYZADRCSA-N	1	1	249.336	-1.398	40	0		BAABMO
COCC[N@H+]1CCN(C(C)=O)[C@@H](C(N)=O)C1	ZINC000257241762	174308728	/nfs/dbraw/zinc/30/87/28/174308728.db2.gz	HZMRPTKEKIBFJY-SECBINFHSA-N	1	1	229.280	-1.349	40	0		BAABMO
COCC[N@@H+]1CCN(C(C)=O)[C@@H](C(N)=O)C1	ZINC000257241762	174308725	/nfs/dbraw/zinc/30/87/25/174308725.db2.gz	HZMRPTKEKIBFJY-SECBINFHSA-N	1	1	229.280	-1.349	40	0		BAABMO
COCC[N@H+]1CCN(C(C)=O)[C@H](C(N)=O)C1	ZINC000257241763	174307666	/nfs/dbraw/zinc/30/76/66/174307666.db2.gz	HZMRPTKEKIBFJY-VIFPVBQESA-N	1	1	229.280	-1.349	40	0		BAABMO
COCC[N@@H+]1CCN(C(C)=O)[C@H](C(N)=O)C1	ZINC000257241763	174307664	/nfs/dbraw/zinc/30/76/64/174307664.db2.gz	HZMRPTKEKIBFJY-VIFPVBQESA-N	1	1	229.280	-1.349	40	0		BAABMO
CN(C)CC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1	ZINC000257254794	385759325	/nfs/dbraw/zinc/75/93/25/385759325.db2.gz	KESHKOQHEITTPN-SECBINFHSA-N	1	1	242.323	-1.577	40	0		BAABMO
CN(C)CC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1	ZINC000257254795	385757623	/nfs/dbraw/zinc/75/76/23/385757623.db2.gz	KESHKOQHEITTPN-VIFPVBQESA-N	1	1	242.323	-1.577	40	0		BAABMO
CC(=O)N[C@H]1CC[N@@H+](CCC(N)=O)CC[C@@H]1O	ZINC000257258384	385759061	/nfs/dbraw/zinc/75/90/61/385759061.db2.gz	KTQBRYLXYLHRAE-UWVGGRQHSA-N	1	1	243.307	-1.177	40	0		BAABMO
CCOCC[N@H+]1C[C@@H](O)[C@H](NC(=O)COC)C1	ZINC000257261277	385758702	/nfs/dbraw/zinc/75/87/02/385758702.db2.gz	LGNSENCYQNFRGL-NXEZZACHSA-N	1	1	246.307	-1.169	40	0		BAABMO
CN(C)C(=O)[C@@H]1CN(CC(N)=O)CC[N@@H+](C)C1	ZINC000257275913	173079931	/nfs/dbraw/zinc/07/99/31/173079931.db2.gz	NRMRHGQWNSMXGD-VIFPVBQESA-N	1	1	242.323	-1.577	40	0		BAABMO
CNC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1NS(C)(=O)=O	ZINC000257276447	173299987	/nfs/dbraw/zinc/29/99/87/173299987.db2.gz	NTUQRDISOJLULC-RQJHMYQMSA-N	1	1	235.309	-1.788	40	0		BAABMO
NC(=O)C[N@H+]1CC[C@@H]2NC(=O)CO[C@H]2CC1	ZINC000257302548	181232504	/nfs/dbraw/zinc/23/25/04/181232504.db2.gz	SDHVOQOCJKCDJQ-YUMQZZPRSA-N	1	1	227.264	-1.549	40	0		BAABMO
NC(=O)CC[N@H+]1C[C@@H]2NC(=O)CO[C@H]2C1	ZINC000257314331	181224536	/nfs/dbraw/zinc/22/45/36/181224536.db2.gz	UWMNOZPKIZNGCR-BQBZGAKWSA-N	1	1	213.237	-1.939	40	0		BAABMO
O=C(N[C@@H]1C[N@@H+](CCO)C[C@H]1O)c1ccn[nH]1	ZINC000257319874	182315162	/nfs/dbraw/zinc/31/51/62/182315162.db2.gz	VUJZPXAMQQIVON-RKDXNWHRSA-N	1	1	240.263	-1.823	40	0		BAABMO
O=C(N[C@@H]1C[N@H+](CCO)C[C@H]1O)c1ccn[nH]1	ZINC000257319874	182315160	/nfs/dbraw/zinc/31/51/60/182315160.db2.gz	VUJZPXAMQQIVON-RKDXNWHRSA-N	1	1	240.263	-1.823	40	0		BAABMO
Cn1cc(-c2noc(C[NH3+])n2)c(=O)[nH]c1=O	ZINC000400559770	343810792	/nfs/dbraw/zinc/81/07/92/343810792.db2.gz	MCRYIPTXYJBZFB-UHFFFAOYSA-N	1	1	223.192	-1.005	40	0		BAABMO
OC[C@H](O)C(O)(O)[C@@H](O)[C@@H]1[NH2+]CCS1	ZINC000408722645	384192389	/nfs/dbraw/zinc/19/23/89/384192389.db2.gz	AMNMSYVFTZKENQ-HCWXCVPCSA-N	1	1	225.266	-2.956	40	0		BAABMO
OC[C@H](O)C(O)(O)[C@H](O)[C@H]1[NH2+]CCS1	ZINC000408722647	384191682	/nfs/dbraw/zinc/19/16/82/384191682.db2.gz	AMNMSYVFTZKENQ-JKUQZMGJSA-N	1	1	225.266	-2.956	40	0		BAABMO
OC[C@H](O)C(O)(O)[C@H](O)[C@@H]1[NH2+]CCS1	ZINC000408722649	384191924	/nfs/dbraw/zinc/19/19/24/384191924.db2.gz	AMNMSYVFTZKENQ-KVQBGUIXSA-N	1	1	225.266	-2.956	40	0		BAABMO
OC[C@H](O)C(O)(O)[C@@H](O)[C@H]1[NH2+]CCS1	ZINC000408722650	384191757	/nfs/dbraw/zinc/19/17/57/384191757.db2.gz	AMNMSYVFTZKENQ-ZLUOBGJFSA-N	1	1	225.266	-2.956	40	0		BAABMO
CN1C(=O)[C@H]2C[N@@H+](CCC[NH3+])C[C@H]2C1=O	ZINC000409424818	343817769	/nfs/dbraw/zinc/81/77/69/343817769.db2.gz	DHOBWSYPVLOVIP-OCAPTIKFSA-N	1	1	211.265	-1.118	40	0		BAABMO
CN1C(=O)[C@@H]2CC[N@@H+](CCO)C[C@H]2C1=O	ZINC000409425254	343818759	/nfs/dbraw/zinc/81/87/59/343818759.db2.gz	FPHCRVMGKCXBJM-HTQZYQBOSA-N	1	1	212.249	-1.085	40	0		BAABMO
CN1C(=O)[C@H]2CC[N@@H+](CCO)C[C@H]2C1=O	ZINC000409425256	343818702	/nfs/dbraw/zinc/81/87/02/343818702.db2.gz	FPHCRVMGKCXBJM-JGVFFNPUSA-N	1	1	212.249	-1.085	40	0		BAABMO
CN1C(=O)[C@@H]2CC[N@@H+](CCO)C[C@@H]2C1=O	ZINC000409425257	343818673	/nfs/dbraw/zinc/81/86/73/343818673.db2.gz	FPHCRVMGKCXBJM-SFYZADRCSA-N	1	1	212.249	-1.085	40	0		BAABMO
CN1C(=O)[C@H]2C[N@H+](CCO)CC[C@@H]2C1=O	ZINC000409425259	343818788	/nfs/dbraw/zinc/81/87/88/343818788.db2.gz	FPHCRVMGKCXBJM-YUMQZZPRSA-N	1	1	212.249	-1.085	40	0		BAABMO
[NH3+]CCCN1CC[C@H]2C(=O)NC(=O)[C@@H]2C1	ZINC000409429296	343805244	/nfs/dbraw/zinc/80/52/44/343805244.db2.gz	QOOWOSYSYZCYCJ-HTQZYQBOSA-N	1	1	211.265	-1.070	40	0		BAABMO
[NH3+]CCCN1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1	ZINC000409429299	343805007	/nfs/dbraw/zinc/80/50/07/343805007.db2.gz	QOOWOSYSYZCYCJ-JGVFFNPUSA-N	1	1	211.265	-1.070	40	0		BAABMO
[NH3+]CCCN1CC[C@H]2C(=O)NC(=O)[C@H]2C1	ZINC000409429300	343805290	/nfs/dbraw/zinc/80/52/90/343805290.db2.gz	QOOWOSYSYZCYCJ-SFYZADRCSA-N	1	1	211.265	-1.070	40	0		BAABMO
[NH3+]CCCN1CC[C@@H]2C(=O)NC(=O)[C@H]2C1	ZINC000409429301	343805212	/nfs/dbraw/zinc/80/52/12/343805212.db2.gz	QOOWOSYSYZCYCJ-YUMQZZPRSA-N	1	1	211.265	-1.070	40	0		BAABMO
Cn1cc(-c2nc(C[NH3+])no2)c(=O)[nH]c1=O	ZINC000409443591	343861702	/nfs/dbraw/zinc/86/17/02/343861702.db2.gz	PYWWCYGSQZBXIF-UHFFFAOYSA-N	1	1	223.192	-1.005	40	0		BAABMO
CC(=O)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(C)C2)C1	ZINC000514290030	384402984	/nfs/dbraw/zinc/40/29/84/384402984.db2.gz	RODOQJRQUCHSJN-GHMZBOCLSA-N	1	1	239.319	-1.032	40	0	biogenic,in-vitro	BAABMO
CC(=O)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(C)C2)C1	ZINC000514290033	384403146	/nfs/dbraw/zinc/40/31/46/384403146.db2.gz	RODOQJRQUCHSJN-WDEREUQCSA-N	1	1	239.319	-1.032	40	0	biogenic,in-vitro	BAABMO
[NH3+]CCNC(=O)n1cc(F)c(=O)[nH]c1=O	ZINC000521824926	398041493	/nfs/dbraw/zinc/04/14/93/398041493.db2.gz	YPASCEIICCWTGJ-UHFFFAOYSA-N	1	1	216.172	-1.396	40	0		BAABMO
CN1C[C@@]2(CCC[N@@H+](C[C@H](O)CO)C2)C1=O	ZINC000585099614	344132088	/nfs/dbraw/zinc/13/20/88/344132088.db2.gz	SIKXSEVMXRLCKA-GXSJLCMTSA-N	1	1	228.292	-1.106	40	0		BAABMO
CN1C[C@]2(CCC[N@@H+](C[C@@H](O)CO)C2)C1=O	ZINC000585099617	344131994	/nfs/dbraw/zinc/13/19/94/344131994.db2.gz	SIKXSEVMXRLCKA-KOLCDFICSA-N	1	1	228.292	-1.106	40	0		BAABMO
CN1C[C@@]2(CCC[N@@H+](C[C@@H](O)CO)C2)C1=O	ZINC000585099618	344132036	/nfs/dbraw/zinc/13/20/36/344132036.db2.gz	SIKXSEVMXRLCKA-MWLCHTKSSA-N	1	1	228.292	-1.106	40	0		BAABMO
CN1C[C@]2(CCC[N@@H+](C[C@H](O)CO)C2)C1=O	ZINC000585099619	344132086	/nfs/dbraw/zinc/13/20/86/344132086.db2.gz	SIKXSEVMXRLCKA-ONGXEEELSA-N	1	1	228.292	-1.106	40	0		BAABMO