smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(c1cc(Cl)c(Cl)cc1OC[C@@H](O)C[NH2+]C(C)C)n1cc[nH+]c1	ZINC000040503657	205071433	/nfs/dbraw/zinc/07/14/33/205071433.db2.gz	VKKKAZNAQXHEOG-ZDUSSCGKSA-N	2	2	370.280	3.447	1	0		FGAFLP
C=C(c1c(C)ccc(Cl)c1OC[C@@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1	ZINC000040466754	205072000	/nfs/dbraw/zinc/07/20/00/205072000.db2.gz	ANKGPSXFXHCLHL-HNNXBMFYSA-N	2	2	363.889	3.492	1	0		FGAFLP
O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCSC[C@H]12	ZINC000028523076	581100875	/nfs/dbraw/zinc/10/08/75/581100875.db2.gz	SEVLWERLWNROPL-RBUKOAKNSA-N	2	2	369.534	3.206	1	0		FGAFLP
Nc1nc(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c2c([nH+]1)[C@@H](c1ccccc1)CCCC2	ZINC000049054914	205169277	/nfs/dbraw/zinc/16/92/77/205169277.db2.gz	KMYVBYYBQAUEAL-YQVWRLOYSA-N	2	2	363.509	3.105	1	0		FGAFLP
CN1c2ccccc2[C@@]2([C@]34CC[N@@H+](C)[C@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000064624409	574415368	/nfs/dbraw/zinc/41/53/68/574415368.db2.gz	UEOHDZULNTUKEK-ZJZGAYNASA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@@]2([C@]34CC[N@H+](C)[C@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000064624409	574415369	/nfs/dbraw/zinc/41/53/69/574415369.db2.gz	UEOHDZULNTUKEK-ZJZGAYNASA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CC(C)[C@@H](C[C@H]([NH3+])C(=O)N1CCCCC1)[NH2+]Cc1ccc(Cl)cc1	ZINC000036351237	205012094	/nfs/dbraw/zinc/01/20/94/205012094.db2.gz	NOLJLNJGSNBJHE-ZWKOTPCHSA-N	2	2	351.922	3.184	1	0		FGAFLP
CN1CC[NH+](CCCNc2cc[nH+]c3cc(C(F)(F)F)ccc23)CC1	ZINC000064516706	205299288	/nfs/dbraw/zinc/29/92/88/205299288.db2.gz	ATIUDOXABGEADF-UHFFFAOYSA-N	2	2	352.404	3.303	1	0		FGAFLP
C[NH+]1CCN(CCCNc2cc[nH+]c3cc(C(F)(F)F)ccc23)CC1	ZINC000064516706	205299294	/nfs/dbraw/zinc/29/92/94/205299294.db2.gz	ATIUDOXABGEADF-UHFFFAOYSA-N	2	2	352.404	3.303	1	0		FGAFLP
Nc1[nH+]cnc2c1c(Cc1cccc3ccccc31)nn2CC1CC[NH2+]CC1	ZINC000058655566	205277790	/nfs/dbraw/zinc/27/77/90/205277790.db2.gz	MMRLNUFECMEMSQ-UHFFFAOYSA-N	2	2	372.476	3.152	1	0	in-vitro	FGAFLP
C=C(c1c(Cl)cc(Cl)cc1OC[C@H](O)C[NH2+]C(C)C)n1cc[nH+]c1	ZINC000040466255	208254943	/nfs/dbraw/zinc/25/49/43/208254943.db2.gz	GPFBLKJURPGHRB-CQSZACIVSA-N	2	2	370.280	3.447	1	0		FGAFLP
C=C(c1cc(Cl)c(Cl)cc1OC[C@H](O)C[NH2+]C(C)C)n1cc[nH+]c1	ZINC000040503660	208255075	/nfs/dbraw/zinc/25/50/75/208255075.db2.gz	VKKKAZNAQXHEOG-CYBMUJFWSA-N	2	2	370.280	3.447	1	0		FGAFLP
Nc1nc(N2C[C@H]3CCC[NH2+][C@H]3C2)c2c([nH+]1)[C@H](c1ccccc1)CCCC2	ZINC000049045940	208412564	/nfs/dbraw/zinc/41/25/64/208412564.db2.gz	KMYVBYYBQAUEAL-AOIWGVFYSA-N	2	2	363.509	3.105	1	0		FGAFLP
Cc1ccc2c(c1)CC=C(c1ccccc1)C(N1CC[NH+](CCO)CC1)=[NH+]2	ZINC000100765071	209217625	/nfs/dbraw/zinc/21/76/25/209217625.db2.gz	PCGWIAIYKRIPOX-UHFFFAOYSA-N	2	2	361.489	3.275	1	0		FGAFLP
CC[C@@H](CCON1C(=[NH2+])NC(=[NH2+])NC1(C)C)c1ccc(Cl)c(Cl)c1	ZINC000045228794	208327723	/nfs/dbraw/zinc/32/77/23/208327723.db2.gz	AEZXDRYDBUGWAL-JTQLQIEISA-N	2	2	372.300	3.490	1	0		FGAFLP
CCCC[N@H+](C)[C@@H]1c2ccccc2C2(CC[NH+](Cc3ncc[nH]3)CC2)[C@H]1O	ZINC000020205570	211273623	/nfs/dbraw/zinc/27/36/23/211273623.db2.gz	KOJQCFUPKQDUFH-RTWAWAEBSA-N	2	2	368.525	3.091	1	0		FGAFLP
CCCC[N@@H+](C)[C@@H]1c2ccccc2C2(CC[NH+](Cc3ncc[nH]3)CC2)[C@H]1O	ZINC000020205570	211273627	/nfs/dbraw/zinc/27/36/27/211273627.db2.gz	KOJQCFUPKQDUFH-RTWAWAEBSA-N	2	2	368.525	3.091	1	0		FGAFLP
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(-n3cc[nH+]c3)c2)C1C(=O)OC	ZINC000100035834	222232377	/nfs/dbraw/zinc/23/23/77/222232377.db2.gz	GHQJEBVTLZPJAL-CQGUWYRNSA-N	2	2	367.405	3.293	1	0		FGAFLP
[NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4cccc(Cl)c4)c23)CC1	ZINC000066259570	221244278	/nfs/dbraw/zinc/24/42/78/221244278.db2.gz	YSXGNIUKUJNNPR-UHFFFAOYSA-N	2	2	356.861	3.049	1	0		FGAFLP
CN1c2ccccc2[C@]2([C@@]34CC[N@@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000013385667	574413240	/nfs/dbraw/zinc/41/32/40/574413240.db2.gz	UEOHDZULNTUKEK-UEQSERJNSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@@]34CC[N@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000013385667	574413241	/nfs/dbraw/zinc/41/32/41/574413241.db2.gz	UEOHDZULNTUKEK-UEQSERJNSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@@]34CC[NH+](C)[C@@H]3N(C)c3ccccc34)CC[N@H+](C)[C@@H]12	ZINC000013385667	574413242	/nfs/dbraw/zinc/41/32/42/574413242.db2.gz	UEOHDZULNTUKEK-UEQSERJNSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
[NH3+]CCCC[N@H+](C[C@H]1[NH2+]CCc2ccccc21)[C@H]1CCCc2cccnc21	ZINC000103242137	222328324	/nfs/dbraw/zinc/32/83/24/222328324.db2.gz	UFBUAAGSLDNFTI-YADHBBJMSA-N	3	2	364.537	3.387	1	0		FGAFLP
[NH3+]CCCC[N@@H+](C[C@H]1[NH2+]CCc2ccccc21)[C@H]1CCCc2cccnc21	ZINC000103242137	222328326	/nfs/dbraw/zinc/32/83/26/222328326.db2.gz	UFBUAAGSLDNFTI-YADHBBJMSA-N	3	2	364.537	3.387	1	0		FGAFLP
CN1c2ccccc2[C@@]2([C@]34CC[N@@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000038298810	574414376	/nfs/dbraw/zinc/41/43/76/574414376.db2.gz	UEOHDZULNTUKEK-KIHHCIJBSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@@]2([C@]34CC[N@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000038298810	574414377	/nfs/dbraw/zinc/41/43/77/574414377.db2.gz	UEOHDZULNTUKEK-KIHHCIJBSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@@]2([C@]34CC[NH+](C)[C@@H]3N(C)c3ccccc34)CC[N@H+](C)[C@@H]12	ZINC000038298810	574414378	/nfs/dbraw/zinc/41/43/78/574414378.db2.gz	UEOHDZULNTUKEK-KIHHCIJBSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
[NH3+]CCCC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000058590473	221121642	/nfs/dbraw/zinc/12/16/42/221121642.db2.gz	MPEXHDSIFAAJAL-NRFANRHFSA-N	2	2	371.912	3.313	1	0	in-vivo	FGAFLP
[NH3+]CCCC[N@H+](C[C@@H]1Cc2ccccc2C[NH2+]1)[C@H]1CCCc2cccnc21	ZINC000103242141	222327620	/nfs/dbraw/zinc/32/76/20/222327620.db2.gz	MYCKNKHATQGHEV-VXKWHMMOSA-N	3	2	364.537	3.214	1	0		FGAFLP
[NH3+]CCCC[N@@H+](C[C@@H]1Cc2ccccc2C[NH2+]1)[C@H]1CCCc2cccnc21	ZINC000103242141	222327623	/nfs/dbraw/zinc/32/76/23/222327623.db2.gz	MYCKNKHATQGHEV-VXKWHMMOSA-N	3	2	364.537	3.214	1	0		FGAFLP
O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@H]2CCSC[C@H]12	ZINC000028523077	581100820	/nfs/dbraw/zinc/10/08/20/581100820.db2.gz	SEVLWERLWNROPL-OALUTQOASA-N	2	2	369.534	3.206	1	0		FGAFLP
CN1c2ccccc2[C@]2([C@@]34CC[NH+](C)[C@H]3Nc3ccccc34)CC[N@@H+](C)[C@H]12	ZINC000013385666	220065913	/nfs/dbraw/zinc/06/59/13/220065913.db2.gz	GSQUXSFTXJRLQJ-SSGKUCQKSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@@]34CC[NH+](C)[C@H]3Nc3ccccc34)CC[N@H+](C)[C@H]12	ZINC000013385666	220065916	/nfs/dbraw/zinc/06/59/16/220065916.db2.gz	GSQUXSFTXJRLQJ-SSGKUCQKSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@@]34CC[N@H+](C)[C@H]3Nc3ccccc34)CC[NH+](C)[C@H]12	ZINC000013385666	220065918	/nfs/dbraw/zinc/06/59/18/220065918.db2.gz	GSQUXSFTXJRLQJ-SSGKUCQKSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@@]34CC[N@@H+](C)[C@H]3Nc3ccccc34)CC[NH+](C)[C@H]12	ZINC000013385666	220065921	/nfs/dbraw/zinc/06/59/21/220065921.db2.gz	GSQUXSFTXJRLQJ-SSGKUCQKSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
[NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1	ZINC000066258575	221243542	/nfs/dbraw/zinc/24/35/42/221243542.db2.gz	CGRLNCABNBKKKW-UHFFFAOYSA-N	2	2	374.851	3.189	1	0		FGAFLP
CNc1cc(N2CCC(C[NH3+])(c3ccc(Cl)c(Cl)c3)CC2)nc[nH+]1	ZINC000103251764	132237281	/nfs/dbraw/zinc/23/72/81/132237281.db2.gz	MKPBZBVZBHHZGM-UHFFFAOYSA-N	2	2	366.296	3.322	1	0		FGAFLP
CNc1cc(N2CCC(C[NH3+])(c3ccc(Cl)c(Cl)c3)CC2)[nH+]cn1	ZINC000103251764	132237282	/nfs/dbraw/zinc/23/72/82/132237282.db2.gz	MKPBZBVZBHHZGM-UHFFFAOYSA-N	2	2	366.296	3.322	1	0		FGAFLP
Nc1nc(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c2c([nH+]1)[C@H](c1ccccc1)CCCC2	ZINC000049054911	205168214	/nfs/dbraw/zinc/16/82/14/205168214.db2.gz	KMYVBYYBQAUEAL-JENIJYKNSA-N	2	2	363.509	3.105	1	0		FGAFLP
C=C(c1c(C)ccc(Cl)c1OC[C@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1	ZINC000040466753	205071936	/nfs/dbraw/zinc/07/19/36/205071936.db2.gz	ANKGPSXFXHCLHL-OAHLLOKOSA-N	2	2	363.889	3.492	1	0		FGAFLP
C=C(c1cc(Cl)cc(C)c1OC[C@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1	ZINC000040466137	205072303	/nfs/dbraw/zinc/07/23/03/205072303.db2.gz	KTTJQOQUDDFXLX-MRXNPFEDSA-N	2	2	363.889	3.492	1	0		FGAFLP
CN1c2ccccc2[C@]2([C@]34CC[NH+](C)[C@H]3Nc3ccccc34)CC[N@@H+](C)[C@H]12	ZINC000014923148	571727546	/nfs/dbraw/zinc/72/75/46/571727546.db2.gz	GSQUXSFTXJRLQJ-BXXSPATCSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@]34CC[NH+](C)[C@H]3Nc3ccccc34)CC[N@H+](C)[C@H]12	ZINC000014923148	571727552	/nfs/dbraw/zinc/72/75/52/571727552.db2.gz	GSQUXSFTXJRLQJ-BXXSPATCSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@]34CC[N@H+](C)[C@H]3Nc3ccccc34)CC[NH+](C)[C@H]12	ZINC000014923148	571727560	/nfs/dbraw/zinc/72/75/60/571727560.db2.gz	GSQUXSFTXJRLQJ-BXXSPATCSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@]2([C@]34CC[N@@H+](C)[C@H]3Nc3ccccc34)CC[NH+](C)[C@H]12	ZINC000014923148	571727565	/nfs/dbraw/zinc/72/75/65/571727565.db2.gz	GSQUXSFTXJRLQJ-BXXSPATCSA-N	2	2	360.505	3.061	1	0	endogenous,in-man	FGAFLP
C[NH+](C)CCCOc1ccc2c(c1)[nH+]c(N)n2-c1ccc([NH+](C)C)cc1	ZINC000169328344	206252377	/nfs/dbraw/zinc/25/23/77/206252377.db2.gz	PISUSGBVXHEPKA-UHFFFAOYSA-N	3	2	353.470	3.004	1	0		FGAFLP
C[NH+](C)CCCN1c2ccc(NC(=[NH2+])c3cccs3)cc2CCC1=O	ZINC000073196015	535833984	/nfs/dbraw/zinc/83/39/84/535833984.db2.gz	ZGZGDXYLUSYXLN-UHFFFAOYSA-N	2	2	356.495	3.416	1	0		FGAFLP
CN1c2ccccc2[C@@]2([C@@]34CC[N@@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000014923150	574413714	/nfs/dbraw/zinc/41/37/14/574413714.db2.gz	UEOHDZULNTUKEK-WAPCQROESA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@@]2([C@@]34CC[N@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@@H]12	ZINC000014923150	574413715	/nfs/dbraw/zinc/41/37/15/574413715.db2.gz	UEOHDZULNTUKEK-WAPCQROESA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@@]2([C@@]34CC[NH+](C)[C@@H]3N(C)c3ccccc34)CC[N@H+](C)[C@@H]12	ZINC000014923150	574413716	/nfs/dbraw/zinc/41/37/16/574413716.db2.gz	UEOHDZULNTUKEK-WAPCQROESA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@@]2([C@@]34CC[NH+](C)[C@@H]3N(C)c3ccccc34)CC[N@@H+](C)[C@@H]12	ZINC000014923150	574413717	/nfs/dbraw/zinc/41/37/17/574413717.db2.gz	UEOHDZULNTUKEK-WAPCQROESA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
C[NH2+]CC[NH+]1CCC(c2ccc3[nH]c(-c4cccnc4OC)nc3c2)CC1	ZINC000036475216	205016205	/nfs/dbraw/zinc/01/62/05/205016205.db2.gz	OTBWCISHRYYXTG-UHFFFAOYSA-N	2	2	365.481	3.032	1	0		FGAFLP
C[NH2+]CC[NH+]1CCC(c2ccc3nc(-c4cccnc4OC)[nH]c3c2)CC1	ZINC000036475216	205016209	/nfs/dbraw/zinc/01/62/09/205016209.db2.gz	OTBWCISHRYYXTG-UHFFFAOYSA-N	2	2	365.481	3.032	1	0		FGAFLP
CN1c2ccccc2[C@@]2([C@]34CC[N@@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@H]12	ZINC000038298811	574414360	/nfs/dbraw/zinc/41/43/60/574414360.db2.gz	UEOHDZULNTUKEK-LWSSLDFYSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CN1c2ccccc2[C@@]2([C@]34CC[N@H+](C)[C@@H]3N(C)c3ccccc34)CC[NH+](C)[C@H]12	ZINC000038298811	574414361	/nfs/dbraw/zinc/41/43/61/574414361.db2.gz	UEOHDZULNTUKEK-LWSSLDFYSA-N	2	2	374.532	3.085	1	0	endogenous,in-man	FGAFLP
CC(=O)Nc1ccc2c(c1)[nH+]c1n2C[C@H]([NH3+])[C@@H](c2cc(F)c(F)cc2F)C1	ZINC000043060774	208299406	/nfs/dbraw/zinc/29/94/06/208299406.db2.gz	SPNXBTBIMOOEKF-WBMJQRKESA-N	2	2	374.366	3.079	1	0		FGAFLP
[NH3+]CCCNc1[nH+]c(-c2ccc(N3CCOCC3)cc2)cc2ccccc21	ZINC000040892113	136120547	/nfs/dbraw/zinc/12/05/47/136120547.db2.gz	ULMYQZNGMAVAOW-UHFFFAOYSA-N	2	2	362.477	3.499	1	0		FGAFLP
O=C1Nc2cccc3c2[C@@]1(CCCC[N@@H+]1CCc2[nH+]c[nH]c2C1)CCC3	ZINC000013817866	211062261	/nfs/dbraw/zinc/06/22/61/211062261.db2.gz	AECKIVMAUDSDRJ-OAQYLSRUSA-N	2	2	350.466	3.165	1	0		FGAFLP
O=C1Nc2cccc3c2[C@@]1(CCCC[N@H+]1CCc2[nH+]c[nH]c2C1)CCC3	ZINC000013817866	211062262	/nfs/dbraw/zinc/06/22/62/211062262.db2.gz	AECKIVMAUDSDRJ-OAQYLSRUSA-N	2	2	350.466	3.165	1	0		FGAFLP
[NH3+]CCCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000059125155	212015227	/nfs/dbraw/zinc/01/52/27/212015227.db2.gz	MPEXHDSIFAAJAL-OAQYLSRUSA-N	2	2	371.912	3.313	1	0	in-vivo	FGAFLP
C[NH+](C)CCC[N@@H+]1CC[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1	ZINC000169318082	210175750	/nfs/dbraw/zinc/17/57/50/210175750.db2.gz	IJSIBXVLNRATNY-GGAORHGYSA-N	2	2	366.505	3.031	1	0		FGAFLP
C[NH+](C)CCC[N@H+]1CC[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1	ZINC000169318082	210175753	/nfs/dbraw/zinc/17/57/53/210175753.db2.gz	IJSIBXVLNRATNY-GGAORHGYSA-N	2	2	366.505	3.031	1	0		FGAFLP
O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@H]2CCSC[C@@H]12	ZINC000169351328	581100855	/nfs/dbraw/zinc/10/08/55/581100855.db2.gz	SEVLWERLWNROPL-MOPGFXCFSA-N	2	2	369.534	3.206	1	0		FGAFLP
[NH3+]CCCC[N@H+](C[C@@H]1[NH2+]CCc2ccccc21)[C@H]1CCCc2cccnc21	ZINC000103242143	222328401	/nfs/dbraw/zinc/32/84/01/222328401.db2.gz	UFBUAAGSLDNFTI-VXKWHMMOSA-N	3	2	364.537	3.387	1	0		FGAFLP
[NH3+]CCCC[N@@H+](C[C@@H]1[NH2+]CCc2ccccc21)[C@H]1CCCc2cccnc21	ZINC000103242143	222328407	/nfs/dbraw/zinc/32/84/07/222328407.db2.gz	UFBUAAGSLDNFTI-VXKWHMMOSA-N	3	2	364.537	3.387	1	0		FGAFLP
O=C1NC(CCC[N@@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCSC[C@@H]12	ZINC000058550492	581100860	/nfs/dbraw/zinc/10/08/60/581100860.db2.gz	SEVLWERLWNROPL-RTBURBONSA-N	2	2	369.534	3.206	1	0		FGAFLP