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-])c1ccccc1C(NC(=O)N1C(=O)C=CC1=O)NC(=O)N1C(=O)C=CC1=O	ZINC000001703884	557281973	/nfs/dbraw/zinc/28/19/73/557281973.db2.gz	SIXPBJVBFUBLKG-UHFFFAOYSA-N	-1	0	412.314	-0.347	40	0		HBABRM
Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	ZINC000002554964	557355982	/nfs/dbraw/zinc/35/59/82/557355982.db2.gz	PAMBMLAUEGWIPT-AMMHQNNLSA-N	-1	0	418.376	-0.893	40	0		HBABRM
Nc1ncnc2c1nc(Br)n2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000003871265	557501798	/nfs/dbraw/zinc/50/17/98/557501798.db2.gz	DVKQVRZMKBDMDH-HFXAWCPLSA-N	-1	0	408.105	-0.055	40	0		HBABRM
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000003871266	557501835	/nfs/dbraw/zinc/50/18/35/557501835.db2.gz	DVKQVRZMKBDMDH-FULWYAMNSA-N	-1	0	408.105	-0.055	40	0		HBABRM
Nc1ncnc2c1nc(Br)n2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000003871267	568928207	/nfs/dbraw/zinc/92/82/07/568928207.db2.gz	DVKQVRZMKBDMDH-GIMIYPNGSA-N	-1	0	408.105	-0.055	40	0		HBABRM
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000003871268	568928247	/nfs/dbraw/zinc/92/82/47/568928247.db2.gz	DVKQVRZMKBDMDH-WUZBBMAGSA-N	-1	0	408.105	-0.055	40	0		HBABRM
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)[O-]	ZINC000004204368	569364493	/nfs/dbraw/zinc/36/44/93/569364493.db2.gz	KBVULDQKXUWUNV-APIJFGDWSA-N	-1	0	406.340	-0.639	40	0		HBABRM
O=S(=O)([N-]c1ccccn1)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000004522237	557563397	/nfs/dbraw/zinc/56/33/97/557563397.db2.gz	NNJGIBJVMXVVOP-HCVDEJBSSA-N	-1	0	411.436	-0.906	40	0		HBABRM
O=S(=O)([N-]c1ccccn1)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000004522238	557563409	/nfs/dbraw/zinc/56/34/09/557563409.db2.gz	NNJGIBJVMXVVOP-IIHMKKKESA-N	-1	0	411.436	-0.906	40	0		HBABRM
O=S(=O)([N-]c1ccccn1)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000004522239	557563293	/nfs/dbraw/zinc/56/32/93/557563293.db2.gz	NNJGIBJVMXVVOP-WFKFIOEPSA-N	-1	0	411.436	-0.906	40	0		HBABRM
O=S(=O)([N-]c1ccccn1)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000004522241	557563371	/nfs/dbraw/zinc/56/33/71/557563371.db2.gz	NNJGIBJVMXVVOP-BYHHXJKWSA-N	-1	0	411.436	-0.906	40	0		HBABRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962336	557617496	/nfs/dbraw/zinc/61/74/96/557617496.db2.gz	BNCZVMRBYISWMD-STQMWFEESA-N	-1	0	415.443	-0.063	40	0		HBABRM
[NH3+][C@@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962338	557617521	/nfs/dbraw/zinc/61/75/21/557617521.db2.gz	BNCZVMRBYISWMD-QWHCGFSZSA-N	-1	0	415.443	-0.063	40	0		HBABRM
[NH3+][C@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962340	557617465	/nfs/dbraw/zinc/61/74/65/557617465.db2.gz	BNCZVMRBYISWMD-OLZOCXBDSA-N	-1	0	415.443	-0.063	40	0		HBABRM
[NH3+][C@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962342	557617514	/nfs/dbraw/zinc/61/75/14/557617514.db2.gz	BNCZVMRBYISWMD-CHWSQXEVSA-N	-1	0	415.443	-0.063	40	0		HBABRM
CC(=O)OC[C@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005052562	557630781	/nfs/dbraw/zinc/63/07/81/557630781.db2.gz	NNBSYZWMCHTYJQ-YBXAARCKSA-N	-1	0	401.290	-0.823	40	0		HBABRM
CC(=O)OC[C@@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005052563	557630751	/nfs/dbraw/zinc/63/07/51/557630751.db2.gz	NNBSYZWMCHTYJQ-KKJSVHSVSA-N	-1	0	401.290	-0.823	40	0		HBABRM
CC(=O)OC[C@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005052564	557630741	/nfs/dbraw/zinc/63/07/41/557630741.db2.gz	NNBSYZWMCHTYJQ-IYKVGLELSA-N	-1	0	401.290	-0.823	40	0		HBABRM
CC(=O)OC[C@@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005052565	557630786	/nfs/dbraw/zinc/63/07/86/557630786.db2.gz	NNBSYZWMCHTYJQ-PREPNJAASA-N	-1	0	401.290	-0.823	40	0		HBABRM
O=C([O-])CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCO2	ZINC000005397390	291168867	/nfs/dbraw/zinc/16/88/67/291168867.db2.gz	ZLNLGWOUSOOWJA-BNBDDXAPSA-N	-1	0	417.378	-0.243	40	0	biogenic,in-vitro	HBABRM
O=C([O-])COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1	ZINC000005413712	291168828	/nfs/dbraw/zinc/16/88/28/291168828.db2.gz	XXVLDEZENMVKTI-IYVPYFHTSA-N	-1	0	404.379	-0.099	40	0	biogenic,in-vitro	HBABRM
NC(=O)NCCC[C@H](NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000005845672	557677218	/nfs/dbraw/zinc/67/72/18/557677218.db2.gz	UTQRFJFFNFFSSG-LBPRGKRZSA-N	-1	0	413.431	-0.275	40	0		HBABRM
Cc1cn(CCCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)[nH]c1=O	ZINC000005845691	557677272	/nfs/dbraw/zinc/67/72/72/557677272.db2.gz	DYWFHRCBQCBQJQ-LBPRGKRZSA-N	-1	0	413.431	-0.357	40	0		HBABRM
CCCO[C@H]1O[C@@H](CS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005882762	557679024	/nfs/dbraw/zinc/67/90/24/557679024.db2.gz	TVTDOMAUIWOWKD-JARUQAPTSA-N	-1	0	412.413	-0.179	40	0		HBABRM
CCCO[C@@H]1O[C@@H](CS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005882763	557679044	/nfs/dbraw/zinc/67/90/44/557679044.db2.gz	TVTDOMAUIWOWKD-NJVJYBDUSA-N	-1	0	412.413	-0.179	40	0		HBABRM
CCCO[C@H]1O[C@@H](CS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005882764	557679042	/nfs/dbraw/zinc/67/90/42/557679042.db2.gz	TVTDOMAUIWOWKD-QRTUWBSPSA-N	-1	0	412.413	-0.179	40	0		HBABRM
CCCO[C@@H]1O[C@@H](CS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005882766	557679022	/nfs/dbraw/zinc/67/90/22/557679022.db2.gz	TVTDOMAUIWOWKD-VYDRJRHOSA-N	-1	0	412.413	-0.179	40	0		HBABRM
CC(C)CCn1c(N2CCN(C(=O)CCC(=O)[O-])CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008397465	568999536	/nfs/dbraw/zinc/99/95/36/568999536.db2.gz	YQQUNVWGLROVTR-UHFFFAOYSA-N	-1	0	420.470	-0.017	40	0		HBABRM
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)[n-]1	ZINC000008652674	557798591	/nfs/dbraw/zinc/79/85/91/557798591.db2.gz	WSORRFJIALBNLK-BDXYJKHTSA-N	-1	0	415.209	-0.640	40	0		HBABRM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)[n-]1	ZINC000008652675	557798681	/nfs/dbraw/zinc/79/86/81/557798681.db2.gz	WSORRFJIALBNLK-UUOKFMHZSA-N	-1	0	415.209	-0.640	40	0		HBABRM
Nc1nnc2n1C(=O)C(C(C(=O)c1ccc(O)cc1[O-])=c1[nH]c3nnc(N)n3c1=O)=N2	ZINC000008655119	557798852	/nfs/dbraw/zinc/79/88/52/557798852.db2.gz	FUAFCIWCEPXVBL-UHFFFAOYSA-N	-1	0	422.321	-0.903	40	0		HBABRM
COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000011176477	558263156	/nfs/dbraw/zinc/26/31/56/558263156.db2.gz	DDBYGGAGJOLLFG-UHFFFAOYSA-N	-1	0	413.408	-0.311	40	0		HBABRM
CCOc1ccc(Nc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000012082301	560777707	/nfs/dbraw/zinc/77/77/07/560777707.db2.gz	XYOUMHBIKCGNOI-CVGURMSBSA-N	-1	0	403.395	-0.127	40	0		HBABRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	ZINC000013030096	569407508	/nfs/dbraw/zinc/40/75/08/569407508.db2.gz	FKILZEWCBBOMID-LLVKDONJSA-N	-1	0	420.465	-0.084	40	0		HBABRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	ZINC000013030099	558587869	/nfs/dbraw/zinc/58/78/69/558587869.db2.gz	FKILZEWCBBOMID-NSHDSACASA-N	-1	0	420.465	-0.084	40	0		HBABRM
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000013030124	569407497	/nfs/dbraw/zinc/40/74/97/569407497.db2.gz	ZYMGJGDHXIXDPN-GFCCVEGCSA-N	-1	0	420.465	-0.084	40	0		HBABRM
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000013030126	569407509	/nfs/dbraw/zinc/40/75/09/569407509.db2.gz	ZYMGJGDHXIXDPN-LBPRGKRZSA-N	-1	0	420.465	-0.084	40	0		HBABRM
CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000013515981	558536240	/nfs/dbraw/zinc/53/62/40/558536240.db2.gz	KUNUODNOXYMWLH-ZRFIDHNTSA-N	-1	0	415.299	-0.368	40	0		HBABRM
Nc1c2cc(S(=O)(=O)[O-])cc3c2c(cc1S(=O)(=O)[O-])C(=O)N(CC[NH3+])C3=O	ZINC000014983318	558692380	/nfs/dbraw/zinc/69/23/80/558692380.db2.gz	PEYOBGYEYBGURJ-UHFFFAOYSA-N	-1	0	415.405	-0.530	40	0		HBABRM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	ZINC000015722043	558749934	/nfs/dbraw/zinc/74/99/34/558749934.db2.gz	PWNQBHDTOAIVDG-AWEZNQCLSA-N	-1	0	403.395	-0.436	40	0		HBABRM
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	ZINC000016321369	558786231	/nfs/dbraw/zinc/78/62/31/558786231.db2.gz	PDRNUEPQTZJJID-HNNXBMFYSA-N	-1	0	423.451	-0.151	40	0		HBABRM
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)[O-])cc1	ZINC000016321371	558786201	/nfs/dbraw/zinc/78/62/01/558786201.db2.gz	PDRNUEPQTZJJID-OAHLLOKOSA-N	-1	0	423.451	-0.151	40	0		HBABRM
C/C(=N\N[C@H](C)CS(=O)(=O)C[C@H]1C[N+](C)(C)C[C@@H]1CS(=O)(=O)[O-])C(=O)[O-]	ZINC000016576606	558987162	/nfs/dbraw/zinc/98/71/62/558987162.db2.gz	FDTWLRXKVJMBTC-GLSQKOAXSA-O	-1	0	414.526	-0.950	40	0		HBABRM
CCN(CC)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000022057269	558460056	/nfs/dbraw/zinc/46/00/56/558460056.db2.gz	WZXBYDBYBIGAQN-UWVGGRQHSA-N	-1	0	406.461	-0.941	40	0	in-vitro	HBABRM
Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	ZINC000022064081	558461077	/nfs/dbraw/zinc/46/10/77/558461077.db2.gz	PAMBMLAUEGWIPT-BPKBQXTESA-N	-1	0	418.376	-0.893	40	0		HBABRM
C[C@@](O)(CC(=O)[O-])CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031169353	291167838	/nfs/dbraw/zinc/16/78/38/291167838.db2.gz	WMJMUBCEXZDILC-QDBAFKKHSA-N	-1	0	414.407	-0.830	40	0	biogenic,in-vitro	HBABRM
C[C@](O)(CC(=O)[O-])CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031169357	291167871	/nfs/dbraw/zinc/16/78/71/291167871.db2.gz	WMJMUBCEXZDILC-LPSXLJMFSA-N	-1	0	414.407	-0.830	40	0	biogenic,in-vitro	HBABRM
NC(=O)NCCC[C@@H](NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000031895169	558753171	/nfs/dbraw/zinc/75/31/71/558753171.db2.gz	UTQRFJFFNFFSSG-GFCCVEGCSA-N	-1	0	413.431	-0.275	40	0		HBABRM
Cc1cn(CCCCCOC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c(=O)[nH]c1=O	ZINC000031895179	558753215	/nfs/dbraw/zinc/75/32/15/558753215.db2.gz	DYWFHRCBQCBQJQ-GFCCVEGCSA-N	-1	0	413.431	-0.357	40	0		HBABRM
Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)ccc12	ZINC000033707737	558771052	/nfs/dbraw/zinc/77/10/52/558771052.db2.gz	PAMBMLAUEGWIPT-LNNMMNKASA-N	-1	0	418.376	-0.893	40	0		HBABRM
Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)ccc12	ZINC000033707739	558771066	/nfs/dbraw/zinc/77/10/66/558771066.db2.gz	PAMBMLAUEGWIPT-CWCFIDOXSA-N	-1	0	418.376	-0.893	40	0	in-vitro	HBABRM
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000034046802	568526437	/nfs/dbraw/zinc/52/64/37/568526437.db2.gz	YUFCOOWNNHGGOD-MSTUQOROSA-N	-1	0	424.104	-0.762	40	0		HBABRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)N1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000071789604	558912118	/nfs/dbraw/zinc/91/21/18/558912118.db2.gz	DFVVNNDNKJVLRR-NHRVJRKFSA-N	-1	0	405.454	-0.746	40	0	in-vitro	HBABRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]12)N1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000071789606	558912123	/nfs/dbraw/zinc/91/21/23/558912123.db2.gz	DFVVNNDNKJVLRR-KIKITERTSA-N	-1	0	405.454	-0.746	40	0	in-vitro	HBABRM
Cn1c(N[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)nc2ncc(-c3ccccc3)cc21	ZINC000077271324	568924291	/nfs/dbraw/zinc/92/42/91/568924291.db2.gz	SQVPGYDPSLNFET-KSXIZUIISA-N	-1	0	400.391	-0.061	40	0	in-vitro	HBABRM
CC(C)(C)OC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)[O-]	ZINC000083434048	569062201	/nfs/dbraw/zinc/06/22/01/569062201.db2.gz	QXIKSCWOIOVKSH-UHFFFAOYSA-N	-1	0	408.448	-0.222	40	0		HBABRM
Nc1ncnc2c1nc(Br)n2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000090614054	569366229	/nfs/dbraw/zinc/36/62/29/569366229.db2.gz	DVKQVRZMKBDMDH-PXMDKTAGSA-N	-1	0	408.105	-0.055	40	0		HBABRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)N1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000100006274	559128502	/nfs/dbraw/zinc/12/85/02/559128502.db2.gz	DFVVNNDNKJVLRR-HAYRHPOISA-N	-1	0	405.454	-0.746	40	0	in-vitro	HBABRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]12)N1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000100006278	559128540	/nfs/dbraw/zinc/12/85/40/559128540.db2.gz	DFVVNNDNKJVLRR-FNOROQBZSA-N	-1	0	405.454	-0.746	40	0	in-vitro	HBABRM
COC(=O)c1cc([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(C(=O)OC)c1	ZINC000223312436	568544892	/nfs/dbraw/zinc/54/48/92/568544892.db2.gz	ONYDILIGHQGGDD-UHFFFAOYSA-N	-1	0	411.392	-0.542	40	0		HBABRM
CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000257208839	568778679	/nfs/dbraw/zinc/77/86/79/568778679.db2.gz	BNTWIMVATPQFIX-MMDVMMEASA-N	-1	0	406.443	-0.090	40	0		HBABRM
NC(=O)c1cnc2c(ccn2C[C@]2(O)CCN(C(=O)CCCC(=O)[O-])C[C@H]2O)c1	ZINC000257219699	568781842	/nfs/dbraw/zinc/78/18/42/568781842.db2.gz	DHTXQZPBTNIZHH-AUUYWEPGSA-N	-1	0	404.423	-0.286	40	0		HBABRM
CC(C)(CC(=O)[O-])CC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000257220352	568782041	/nfs/dbraw/zinc/78/20/41/568782041.db2.gz	DKMOWHKAHIUKQF-DMTCVQMQSA-N	-1	0	401.391	-0.480	40	0		HBABRM
CN(C(=O)CCCC(=O)[O-])[C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1	ZINC000257228782	568784583	/nfs/dbraw/zinc/78/45/83/568784583.db2.gz	FVEJAGJOIHCJON-VNBZBWLYSA-N	-1	0	406.443	-0.234	40	0		HBABRM
Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)c3ccc(OCC(=O)[O-])cc3)C1)O2	ZINC000257233759	568785857	/nfs/dbraw/zinc/78/58/57/568785857.db2.gz	GQPNYHKTZOHRPG-LJQANCHMSA-N	-1	0	415.406	-0.049	40	0		HBABRM
C[C@]1(O)CC2(CCN(C(=O)COCC(=O)[O-])CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257238610	568787039	/nfs/dbraw/zinc/78/70/39/568787039.db2.gz	HLUPXNAJCOIYCL-SJCJKPOMSA-N	-1	0	411.411	-0.876	40	0		HBABRM
CC(C)(CC(=O)[O-])CC(=O)N1C[C@H](O)[C@@](O)(Cn2ccc3ccc(C(N)=O)nc32)C1	ZINC000257245286	568788925	/nfs/dbraw/zinc/78/89/25/568788925.db2.gz	IOVGDWZKGVQYRO-VBKZILBWSA-N	-1	0	418.450	-0.040	40	0		HBABRM
CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCCC(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000257250709	568790498	/nfs/dbraw/zinc/79/04/98/568790498.db2.gz	JNSFJCXWIXHKHL-HOJOPBEUSA-N	-1	0	406.443	-0.311	40	0		HBABRM
CN(C(=O)CCCC(=O)[O-])[C@H]1CC[C@@](O)(Cn2cnc3c2nc(N)nc3N)[C@H](O)C1	ZINC000257258920	568792525	/nfs/dbraw/zinc/79/25/25/568792525.db2.gz	KWCCSRZYASXKCA-CSJMPQKXSA-N	-1	0	421.458	-0.652	40	0		HBABRM
Cc1cn([C@H]2CC3(CCN(C(=O)C=CC(=O)[O-])CC3)OC[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257260936	568793149	/nfs/dbraw/zinc/79/31/49/568793149.db2.gz	LFDOLKSOXRTOLZ-PLFJJOTPSA-N	-1	0	407.423	-0.028	40	0		HBABRM
C[C@]1(O)COC2(CCN(C(=O)COCC(=O)[O-])CC2)C[C@@H]1n1ccc(N)nc1=O	ZINC000257274819	568796960	/nfs/dbraw/zinc/79/69/60/568796960.db2.gz	NMTWTVYCUDMYIL-SJCJKPOMSA-N	-1	0	410.427	-1.000	40	0		HBABRM
CNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])[C@@H](O)[C@H]3O)c21	ZINC000257275543	568797123	/nfs/dbraw/zinc/79/71/23/568797123.db2.gz	NPVCVRDYXLJYHP-MMDVMMEASA-N	-1	0	406.443	-0.090	40	0		HBABRM
C[C@@]1(O)C[C@H](O)CN(C(=O)CCCC(=O)[O-])C[C@H]1n1cnc2c1nc(N)nc2N	ZINC000257297193	568803603	/nfs/dbraw/zinc/80/36/03/568803603.db2.gz	RGGPLUICWVFIQS-YAXFVEMYSA-N	-1	0	407.431	-0.869	40	0		HBABRM
CC(C)(CC(=O)[O-])CC(=O)N[C@@H]1CC[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000257306516	568806586	/nfs/dbraw/zinc/80/65/86/568806586.db2.gz	SUOFSEPTRUCLHD-XEQNPHJVSA-N	-1	0	406.443	-0.159	40	0		HBABRM
Cc1cn([C@@H]2[C@@H](O)[C@@H](O)C[C@@H]2NC(=O)CC2(CC(=O)[O-])CCCC2)c(=O)[nH]c1=O	ZINC000257313445	568808149	/nfs/dbraw/zinc/80/81/49/568808149.db2.gz	USMFEXHHSNXACE-APYUEPQZSA-N	-1	0	409.439	-0.166	40	0		HBABRM
Cc1cn([C@H]2C[C@@H](NC(=O)CC3(CC(=O)[O-])CCCC3)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000257316715	568809245	/nfs/dbraw/zinc/80/92/45/568809245.db2.gz	VGRKGCADUJFQBQ-GUYJKWIASA-N	-1	0	409.439	-0.166	40	0		HBABRM
Cc1cn([C@H]2C[C@@H](NC(=O)CC3(CC(=O)[O-])CCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000257316716	568809260	/nfs/dbraw/zinc/80/92/60/568809260.db2.gz	VGRKGCADUJFQBQ-KOZAUXTDSA-N	-1	0	409.439	-0.166	40	0		HBABRM
O=C([O-])CC1(CC(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CCCC1	ZINC000257336164	568815005	/nfs/dbraw/zinc/81/50/05/568815005.db2.gz	YNLKSTXMEVXNFL-SKNMWMDOSA-N	-1	0	409.439	-0.084	40	0		HBABRM
O=C([O-])CC1(CC(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)CCCC1	ZINC000257336165	568814961	/nfs/dbraw/zinc/81/49/61/568814961.db2.gz	YNLKSTXMEVXNFL-YLGOIMDESA-N	-1	0	409.439	-0.084	40	0		HBABRM
CC(C)(CC(=O)[O-])CC(=O)NC[C@@H]1C[C@H](O)[C@@H](n2cnc3c2ncnc3N)[C@@H]1O	ZINC000257338678	568815585	/nfs/dbraw/zinc/81/55/85/568815585.db2.gz	YYMMLQAESHRTNF-NBLIUIFLSA-N	-1	0	406.443	-0.302	40	0		HBABRM
CC(C)(CC(=O)[O-])CC(=O)NC[C@H]1C[C@@H](O)[C@H](n2cnc3c2ncnc3N)[C@H]1O	ZINC000257338679	568815588	/nfs/dbraw/zinc/81/55/88/568815588.db2.gz	YYMMLQAESHRTNF-RPVFDAQASA-N	-1	0	406.443	-0.302	40	0		HBABRM
C[C@]1(O)COC2(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257338799	568815624	/nfs/dbraw/zinc/81/56/24/568815624.db2.gz	YZAGIAZQNNQSKC-LXIYXOSZSA-N	-1	0	424.454	-0.785	40	0		HBABRM
O=C(CN1CC(=O)NC1=O)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@@H]23)c1	ZINC000257338866	568815573	/nfs/dbraw/zinc/81/55/73/568815573.db2.gz	YZFNYAAEKHTISS-JQFCIGGWSA-N	-1	0	401.423	-0.039	40	0		HBABRM
O=C([O-])COc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1	ZINC000257343161	568817062	/nfs/dbraw/zinc/81/70/62/568817062.db2.gz	ZRSQXEQLKIWIAM-BQGCOEIASA-N	-1	0	419.390	-0.732	40	0		HBABRM
C/C(=N\N[C@H](C)CS(=O)(=O)C[C@@H]1C[N+](C)(C)C[C@H]1CS(=O)(=O)[O-])C(=O)[O-]	ZINC000257373060	569258699	/nfs/dbraw/zinc/25/86/99/569258699.db2.gz	FDTWLRXKVJMBTC-HHZWXVQGSA-O	-1	0	414.526	-0.950	40	0		HBABRM
C/C(=N\N[C@H](C)CS(=O)(=O)C[C@H]1C[N+](C)(C)C[C@H]1CS(=O)(=O)[O-])C(=O)[O-]	ZINC000257373061	569258716	/nfs/dbraw/zinc/25/87/16/569258716.db2.gz	FDTWLRXKVJMBTC-YZTOPZBSSA-O	-1	0	414.526	-0.950	40	0		HBABRM
C[C@@](O)(CC(=O)[O-])CC(=O)OC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287727	560036012	/nfs/dbraw/zinc/03/60/12/560036012.db2.gz	WMJMUBCEXZDILC-IMFBFSOBSA-N	-1	0	414.407	-0.830	40	0	biogenic,in-vitro	HBABRM
C[C@](O)(CC(=O)[O-])CC(=O)OC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287728	560035989	/nfs/dbraw/zinc/03/59/89/560035989.db2.gz	WMJMUBCEXZDILC-MOWWLHOUSA-N	-1	0	414.407	-0.830	40	0	biogenic,in-vitro	HBABRM
C[C@](O)(CC(=O)[O-])CC(=O)OC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287729	560035987	/nfs/dbraw/zinc/03/59/87/560035987.db2.gz	WMJMUBCEXZDILC-SBBMOESASA-N	-1	0	414.407	-0.830	40	0	biogenic,in-vitro	HBABRM
C[C@@](O)(CC(=O)[O-])CC(=O)OC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287730	560036008	/nfs/dbraw/zinc/03/60/08/560036008.db2.gz	WMJMUBCEXZDILC-SRCYXDNASA-N	-1	0	414.407	-0.830	40	0	biogenic,in-vitro	HBABRM
CC(=O)NCc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000575422133	569026166	/nfs/dbraw/zinc/02/61/66/569026166.db2.gz	MJYWCAZLPFXMOH-CYBMUJFWSA-N	-1	0	404.466	-0.415	40	0		HBABRM
CC(=O)NCc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1	ZINC000575422134	569026100	/nfs/dbraw/zinc/02/61/00/569026100.db2.gz	MJYWCAZLPFXMOH-ZDUSSCGKSA-N	-1	0	404.466	-0.415	40	0		HBABRM
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000575425763	569026991	/nfs/dbraw/zinc/02/69/91/569026991.db2.gz	INWDZYBQDWSAGN-NEPJUHHUSA-N	-1	0	420.465	-0.117	40	0		HBABRM
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000575425764	569027001	/nfs/dbraw/zinc/02/70/01/569027001.db2.gz	INWDZYBQDWSAGN-NWDGAFQWSA-N	-1	0	420.465	-0.117	40	0		HBABRM
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000575425765	569026980	/nfs/dbraw/zinc/02/69/80/569026980.db2.gz	INWDZYBQDWSAGN-RYUDHWBXSA-N	-1	0	420.465	-0.117	40	0		HBABRM
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000575425766	569026951	/nfs/dbraw/zinc/02/69/51/569026951.db2.gz	INWDZYBQDWSAGN-VXGBXAGGSA-N	-1	0	420.465	-0.117	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426209	569027058	/nfs/dbraw/zinc/02/70/58/569027058.db2.gz	OQSKNJVAFWMOHR-GHMZBOCLSA-N	-1	0	412.873	-0.936	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426210	569027062	/nfs/dbraw/zinc/02/70/62/569027062.db2.gz	OQSKNJVAFWMOHR-MNOVXSKESA-N	-1	0	412.873	-0.936	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426211	569027041	/nfs/dbraw/zinc/02/70/41/569027041.db2.gz	OQSKNJVAFWMOHR-QWRGUYRKSA-N	-1	0	412.873	-0.936	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426212	569027034	/nfs/dbraw/zinc/02/70/34/569027034.db2.gz	OQSKNJVAFWMOHR-WDEREUQCSA-N	-1	0	412.873	-0.936	40	0		HBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1	ZINC000575426438	569027161	/nfs/dbraw/zinc/02/71/61/569027161.db2.gz	SYGAZEUFBFZEGV-CHWSQXEVSA-N	-1	0	407.466	-0.776	40	0		HBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1	ZINC000575426439	569027137	/nfs/dbraw/zinc/02/71/37/569027137.db2.gz	SYGAZEUFBFZEGV-OLZOCXBDSA-N	-1	0	407.466	-0.776	40	0		HBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1	ZINC000575426440	569027167	/nfs/dbraw/zinc/02/71/67/569027167.db2.gz	SYGAZEUFBFZEGV-QWHCGFSZSA-N	-1	0	407.466	-0.776	40	0		HBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1	ZINC000575426441	569027160	/nfs/dbraw/zinc/02/71/60/569027160.db2.gz	SYGAZEUFBFZEGV-STQMWFEESA-N	-1	0	407.466	-0.776	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426519	569027156	/nfs/dbraw/zinc/02/71/56/569027156.db2.gz	UVWRPZDIGFRKBO-GHMZBOCLSA-N	-1	0	413.857	-0.821	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426520	569027163	/nfs/dbraw/zinc/02/71/63/569027163.db2.gz	UVWRPZDIGFRKBO-MNOVXSKESA-N	-1	0	413.857	-0.821	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426521	569027217	/nfs/dbraw/zinc/02/72/17/569027217.db2.gz	UVWRPZDIGFRKBO-QWRGUYRKSA-N	-1	0	413.857	-0.821	40	0		HBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426522	569027186	/nfs/dbraw/zinc/02/71/86/569027186.db2.gz	UVWRPZDIGFRKBO-WDEREUQCSA-N	-1	0	413.857	-0.821	40	0		HBABRM
O=C([O-])CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc21	ZINC000575426673	569027215	/nfs/dbraw/zinc/02/72/15/569027215.db2.gz	YCBVODWGZHJYIK-NEPJUHHUSA-N	-1	0	400.434	-0.532	40	0		HBABRM
O=C([O-])CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc2cccnc21	ZINC000575426674	569027208	/nfs/dbraw/zinc/02/72/08/569027208.db2.gz	YCBVODWGZHJYIK-NWDGAFQWSA-N	-1	0	400.434	-0.532	40	0		HBABRM
O=C([O-])CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc21	ZINC000575426675	569027183	/nfs/dbraw/zinc/02/71/83/569027183.db2.gz	YCBVODWGZHJYIK-RYUDHWBXSA-N	-1	0	400.434	-0.532	40	0		HBABRM
O=C([O-])CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc2cccnc21	ZINC000575426676	569027216	/nfs/dbraw/zinc/02/72/16/569027216.db2.gz	YCBVODWGZHJYIK-VXGBXAGGSA-N	-1	0	400.434	-0.532	40	0		HBABRM
CN(C)N([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426681	569027184	/nfs/dbraw/zinc/02/71/84/569027184.db2.gz	YDLXKBFGWJUONS-GHMZBOCLSA-N	-1	0	412.873	-0.337	40	0		HBABRM
CN(C)N([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426682	569027207	/nfs/dbraw/zinc/02/72/07/569027207.db2.gz	YDLXKBFGWJUONS-MNOVXSKESA-N	-1	0	412.873	-0.337	40	0		HBABRM
CN(C)N([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426683	569027187	/nfs/dbraw/zinc/02/71/87/569027187.db2.gz	YDLXKBFGWJUONS-QWRGUYRKSA-N	-1	0	412.873	-0.337	40	0		HBABRM
CN(C)N([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426684	569027189	/nfs/dbraw/zinc/02/71/89/569027189.db2.gz	YDLXKBFGWJUONS-WDEREUQCSA-N	-1	0	412.873	-0.337	40	0		HBABRM
CCOC(=O)c1c(S(=O)(=O)[N-]C(=O)Nc2nc(OC)cc(OC)n2)cnn1C	ZINC000584577921	569048673	/nfs/dbraw/zinc/04/86/73/569048673.db2.gz	BRURJWTXXMVBLZ-UHFFFAOYSA-N	-1	0	414.400	-0.086	40	0		HBABRM
CS(=O)(=O)N1CCC(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	ZINC000585270136	559116351	/nfs/dbraw/zinc/11/63/51/559116351.db2.gz	ACYXYKUSIIHPHW-UHFFFAOYSA-N	-1	0	417.465	-0.506	40	0		HBABRM
CCS(=O)(=O)N1CCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000585271116	559116667	/nfs/dbraw/zinc/11/66/67/559116667.db2.gz	HFJJJCKYWANPTR-GFCCVEGCSA-N	-1	0	417.465	-0.364	40	0		HBABRM
CCS(=O)(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000585271117	559116607	/nfs/dbraw/zinc/11/66/07/559116607.db2.gz	HFJJJCKYWANPTR-LBPRGKRZSA-N	-1	0	417.465	-0.364	40	0		HBABRM
O=C([O-])COCC(=O)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1COCCN12	ZINC000604382082	568489414	/nfs/dbraw/zinc/48/94/14/568489414.db2.gz	CLWCRAZODUZGGS-MRXNPFEDSA-N	-1	0	403.435	-0.475	40	0	biogenic,in-vitro	HBABRM
O=C([O-])COCC(=O)N1CC2(C1)CN(C(=O)c1ccccc1F)C[C@@H]1COCCN12	ZINC000604382090	568489419	/nfs/dbraw/zinc/48/94/19/568489419.db2.gz	CYJLMVHIFAYVAR-CQSZACIVSA-N	-1	0	421.425	-0.336	40	0	biogenic,in-vitro	HBABRM
O=C([O-])COCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1)C[C@@H]1COCCN12	ZINC000604382663	568489553	/nfs/dbraw/zinc/48/95/53/568489553.db2.gz	XZCXUDOGHCYKTA-MRXNPFEDSA-N	-1	0	418.450	-0.083	40	0	biogenic,in-vitro	HBABRM