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(c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	ZINC000003898167	482798994	/nfs/dbraw/zinc/79/89/94/482798994.db2.gz	ULNYWSYTZHUVLX-WQURNTSKSA-N	1	1	366.378	-2.517	40	0		FAABMO
CCOC(=O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005313142	204202456	/nfs/dbraw/zinc/20/24/56/204202456.db2.gz	QWRRHCSGWYSSRU-UHFFFAOYSA-N	1	1	350.379	-1.262	40	0		FAABMO
CNCc1cn(C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C(=O)NCCNC(C)=O)nn1	ZINC000008299078	291019120	/nfs/dbraw/zinc/01/91/20/291019120.db2.gz	IRPFARSCYZHWSG-IMJJTQAJSA-N	1	1	363.466	-1.040	40	0	biogenic,in-vitro	FAABMO
C[NH2+]Cc1cn(C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C(=O)NCCNC(C)=O)nn1	ZINC000008299078	291019118	/nfs/dbraw/zinc/01/91/18/291019118.db2.gz	IRPFARSCYZHWSG-IMJJTQAJSA-N	1	1	363.466	-1.040	40	0	biogenic,in-vitro	FAABMO
C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O	ZINC000008627195	483727401	/nfs/dbraw/zinc/72/74/01/483727401.db2.gz	AMFMBLOUMHBZMZ-HDEZJCGLSA-N	1	1	352.435	-1.272	40	0	biogenic,in-vitro	FAABMO
C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC000009209165	207261192	/nfs/dbraw/zinc/26/11/92/207261192.db2.gz	ULNYWSYTZHUVLX-AGSIJNCFSA-N	1	1	366.378	-2.517	40	0		FAABMO
C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC000009209166	207261455	/nfs/dbraw/zinc/26/14/55/207261455.db2.gz	ULNYWSYTZHUVLX-CYFJXOGMSA-N	1	1	366.378	-2.517	40	0		FAABMO
C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	ZINC000009209167	219876172	/nfs/dbraw/zinc/87/61/72/219876172.db2.gz	ULNYWSYTZHUVLX-ZMZKGCHWSA-N	1	1	366.378	-2.517	40	0		FAABMO
C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1	ZINC000012661595	220017002	/nfs/dbraw/zinc/01/70/02/220017002.db2.gz	ULNYWSYTZHUVLX-GEEFMHANSA-N	1	1	366.378	-2.517	40	0		FAABMO
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@@H+](C)CCc1ccccn1	ZINC000020465848	522764726	/nfs/dbraw/zinc/76/47/26/522764726.db2.gz	MTCXZACNSIBIOC-YQFWSFKMSA-N	1	1	353.419	-1.192	40	0	biogenic,in-vitro	FAABMO
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@]([NH3+])(O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000039957148	210044044	/nfs/dbraw/zinc/04/40/44/210044044.db2.gz	BUKXJSYNMMTYQK-RKQHYHRCSA-N	1	1	363.319	-1.652	40	0		FAABMO
COCCn1c(N2CC[NH+](CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306454	222113765	/nfs/dbraw/zinc/11/37/65/222113765.db2.gz	VSUJCJZUIAJLDI-UHFFFAOYSA-N	1	1	366.422	-1.806	40	0		FAABMO
COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCOCC3)C2)C1=O	ZINC000225383251	483709064	/nfs/dbraw/zinc/70/90/64/483709064.db2.gz	YNLZSMONZTVONC-OLZOCXBDSA-N	1	1	367.402	-1.803	40	0	biogenic,in-vitro	FAABMO
O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CC[NH2+]CC3)[C@@H](O)[C@H]2O1)N1CCOCC1	ZINC000225514412	206484531	/nfs/dbraw/zinc/48/45/31/206484531.db2.gz	IVYNAOOJPUDXJV-GRLWTPEZSA-N	1	1	369.462	-1.137	40	0	biogenic,in-vitro	FAABMO
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CC[NH2+]CC3)[C@@H](O)[C@H]2O1	ZINC000225515972	483713274	/nfs/dbraw/zinc/71/32/74/483713274.db2.gz	KFYBFWMQNNAYRE-SZVRAQGESA-N	1	1	357.451	-1.234	40	0	biogenic,in-vitro	FAABMO
C[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000256001329	483452077	/nfs/dbraw/zinc/45/20/77/483452077.db2.gz	SHKGHIFSEAGTNL-MVWJERBFSA-N	1	1	354.411	-1.517	40	0		FAABMO
C[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000256001330	223001335	/nfs/dbraw/zinc/00/13/35/223001335.db2.gz	SHKGHIFSEAGTNL-WCQGTBRESA-N	1	1	354.411	-1.517	40	0		FAABMO
Cn1c2ncn([C@@H]3CC[N@@H+](CC(N)=O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000257210626	482961442	/nfs/dbraw/zinc/96/14/42/482961442.db2.gz	BVMJWRQNQNSKEM-RFAUZJTJSA-N	1	1	350.379	-2.083	40	0		FAABMO
Cn1c2ncn([C@@H]3CC[N@H+](CC(N)=O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000257210626	482961435	/nfs/dbraw/zinc/96/14/35/482961435.db2.gz	BVMJWRQNQNSKEM-RFAUZJTJSA-N	1	1	350.379	-2.083	40	0		FAABMO
C[C@@]1(O)C[N@@H+](CC(=O)N2CCOCC2)CC[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257218530	223025087	/nfs/dbraw/zinc/02/50/87/223025087.db2.gz	DDLZMPBCIJLEAQ-MLGOLLRUSA-N	1	1	352.391	-1.195	40	0		FAABMO
C[C@@]1(O)C[N@H+](CC(=O)N2CCOCC2)CC[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257218530	223025085	/nfs/dbraw/zinc/02/50/85/223025085.db2.gz	DDLZMPBCIJLEAQ-MLGOLLRUSA-N	1	1	352.391	-1.195	40	0		FAABMO
O=C(CCCN1C(=O)CNC1=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1	ZINC000257237369	223032550	/nfs/dbraw/zinc/03/25/50/223032550.db2.gz	HGECEMNOKLRUBF-INIZCTEOSA-N	1	1	354.407	-1.386	40	0		FAABMO
O=C(CCCN1C(=O)CNC1=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1	ZINC000257237370	482961659	/nfs/dbraw/zinc/96/16/59/482961659.db2.gz	HGECEMNOKLRUBF-MRXNPFEDSA-N	1	1	354.407	-1.386	40	0		FAABMO
O=C(NC[C@]1(O)C[N@H+](CC2(O)CCOCC2)C[C@H]1O)c1ccccn1	ZINC000257282987	482964036	/nfs/dbraw/zinc/96/40/36/482964036.db2.gz	OWDYBOWFKKJDCK-PBHICJAKSA-N	1	1	351.403	-1.240	40	0		FAABMO
CC(=O)N1CC[NH+](C[C@@]2(O)CCN(C(=O)CN3CCOCC3)C2)CC1	ZINC000257297777	482962988	/nfs/dbraw/zinc/96/29/88/482962988.db2.gz	RITKMSDTYIABRX-KRWDZBQOSA-N	1	1	354.451	-1.554	40	0		FAABMO
CC(=O)N1CC[NH+](C[C@]2(O)CCN(C(=O)CN3CCOCC3)C2)CC1	ZINC000257297778	482962803	/nfs/dbraw/zinc/96/28/03/482962803.db2.gz	RITKMSDTYIABRX-QGZVFWFLSA-N	1	1	354.451	-1.554	40	0		FAABMO
O=C(CN1CC[NH+](CCO)CC1)N1CC[C@](O)(CN2CCOCC2)C1	ZINC000257318512	223064263	/nfs/dbraw/zinc/06/42/63/223064263.db2.gz	VOFZXOHBHQHZQJ-KRWDZBQOSA-N	1	1	356.467	-2.108	40	0		FAABMO
O=C(CN1CC[NH+](CCO)CC1)N1CC[C@@](O)(CN2CCOCC2)C1	ZINC000257318513	223064378	/nfs/dbraw/zinc/06/43/78/223064378.db2.gz	VOFZXOHBHQHZQJ-QGZVFWFLSA-N	1	1	356.467	-2.108	40	0		FAABMO
CC1(C)NC(=O)N(CC(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)C1=O	ZINC000257320640	527784858	/nfs/dbraw/zinc/78/48/58/527784858.db2.gz	VXSDCPJWKHOGEX-INIZCTEOSA-N	1	1	354.407	-1.388	40	0		FAABMO
CC1(C)NC(=O)N(CC(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)C1=O	ZINC000257320641	482962842	/nfs/dbraw/zinc/96/28/42/482962842.db2.gz	VXSDCPJWKHOGEX-MRXNPFEDSA-N	1	1	354.407	-1.388	40	0		FAABMO
Nc1nccnc1[C@H]1CN(C(=O)CN2CC[NH+](CCO)CC2)CCO1	ZINC000257327595	482962778	/nfs/dbraw/zinc/96/27/78/482962778.db2.gz	XBZOCSDKSMYYFF-CYBMUJFWSA-N	1	1	350.423	-1.431	40	0		FAABMO
Nc1nccnc1[C@@H]1CN(C(=O)CN2CC[NH+](CCO)CC2)CCO1	ZINC000257327596	482963365	/nfs/dbraw/zinc/96/33/65/482963365.db2.gz	XBZOCSDKSMYYFF-ZDUSSCGKSA-N	1	1	350.423	-1.431	40	0		FAABMO
COCC(=O)NC[C@]1(O)C[N@@H+](CC2(O)CCN(C(C)=O)CC2)C[C@H]1O	ZINC000257334154	482963570	/nfs/dbraw/zinc/96/35/70/482963570.db2.gz	YESZQKIMJXUWSL-CJNGLKHVSA-N	1	1	359.423	-2.470	40	0		FAABMO
CC(=O)N1CCC([N@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3cnc[nH]3)C2)CC1	ZINC000257340224	526540303	/nfs/dbraw/zinc/54/03/03/526540303.db2.gz	ZFDCVJQWNWWBLS-ZBFHGGJFSA-N	1	1	351.407	-1.442	40	0		FAABMO
CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H](NC(=O)N3CCOCC3)[C@H]2O)CC1	ZINC000514288361	482679151	/nfs/dbraw/zinc/67/91/51/482679151.db2.gz	AZDJKZUXCACOJN-HRCADAONSA-N	1	1	370.450	-1.289	40	0	biogenic,in-vitro	FAABMO
CC(=O)N1CCC[N@H+](C[C@@H]2OC[C@H](NC(=O)N3CCOCC3)[C@H]2O)CC1	ZINC000514288361	482679146	/nfs/dbraw/zinc/67/91/46/482679146.db2.gz	AZDJKZUXCACOJN-HRCADAONSA-N	1	1	370.450	-1.289	40	0	biogenic,in-vitro	FAABMO
CCCS(=O)(=O)N[C@H]1CO[C@@H](C[N@H+]2CCCN(C(C)=O)CC2)[C@@H]1O	ZINC000514289574	482677267	/nfs/dbraw/zinc/67/72/67/482677267.db2.gz	VMTSAWQJHWGWHT-SOUVJXGZSA-N	1	1	363.480	-1.002	40	0	biogenic,in-vitro	FAABMO
CCCS(=O)(=O)N[C@H]1CO[C@@H](C[N@@H+]2CCCN(C(C)=O)CC2)[C@@H]1O	ZINC000514289574	482677256	/nfs/dbraw/zinc/67/72/56/482677256.db2.gz	VMTSAWQJHWGWHT-SOUVJXGZSA-N	1	1	363.480	-1.002	40	0	biogenic,in-vitro	FAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575425889	483196963	/nfs/dbraw/zinc/19/69/63/483196963.db2.gz	IOUOCABXCYGJNA-CHWSQXEVSA-N	1	1	364.445	-1.279	40	0		FAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575425890	483197712	/nfs/dbraw/zinc/19/77/12/483197712.db2.gz	IOUOCABXCYGJNA-OLZOCXBDSA-N	1	1	364.445	-1.279	40	0		FAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575425891	483197222	/nfs/dbraw/zinc/19/72/22/483197222.db2.gz	IOUOCABXCYGJNA-QWHCGFSZSA-N	1	1	364.445	-1.279	40	0		FAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575425892	483197483	/nfs/dbraw/zinc/19/74/83/483197483.db2.gz	IOUOCABXCYGJNA-STQMWFEESA-N	1	1	364.445	-1.279	40	0		FAABMO
C[N@@H+](C1CCN(C(=O)CN2CCCC2=O)CC1)[C@@H]1COC[C@@H](O)[C@H]1O	ZINC000585287671	482649942	/nfs/dbraw/zinc/64/99/42/482649942.db2.gz	ADAQTHOUQVMAJU-CPUCHLNUSA-N	1	1	355.435	-1.348	40	0		FAABMO
CNc1ncc(CN2CCC([N@@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)cn1	ZINC000585290538	483763762	/nfs/dbraw/zinc/76/37/62/483763762.db2.gz	FGEWIFRHTKHDGC-OAGGEKHMSA-N	1	1	351.451	-0.465	40	0		FAABMO
CNC(=O)C1C[NH+](C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)C1	ZINC000585290850	482649553	/nfs/dbraw/zinc/64/95/53/482649553.db2.gz	GIDMEEUYURONHM-ZBFHGGJFSA-N	1	1	369.443	-1.539	40	0		FAABMO