smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
c1ccc([C@H](NC2=[NH+]CCCCC2)C2CCC2)cc1	ZINC000169325076	188658801	/nfs/dbraw/zinc/65/88/01/188658801.db2.gz	AYNGXMPGTXIYAF-KRWDZBQOSA-N	1	0	256.393	4.090	1	30		CIEFRO
C[C@H]1C(=NO)[C@H](C)[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1	ZINC000005611058	170119394	/nfs/dbraw/zinc/11/93/94/170119394.db2.gz	XIRQHDWKOLWYKM-LSOMNZGLSA-N	1	0	294.398	4.175	1	30		CIEFRO
CC[NH+](CC)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc32)C1	ZINC000038439115	174141344	/nfs/dbraw/zinc/14/13/44/174141344.db2.gz	WLOSEOKWBIVXKS-LSDHHAIUSA-N	1	0	281.403	4.017	1	30		CIEFRO
CCCCCCCCCCCCC(=O)OCC[NH+](C)C	ZINC000043352484	175020516	/nfs/dbraw/zinc/02/05/16/175020516.db2.gz	MIRFZUMSTMZAQW-UHFFFAOYSA-N	1	0	285.472	4.402	1	30		CIEFRO
CCCCCCCCn1c(N)[nH+]cc1CC(C)C	ZINC000072105124	176316410	/nfs/dbraw/zinc/31/64/10/176316410.db2.gz	RBWXYPNYOIQLAM-UHFFFAOYSA-N	1	0	251.418	4.024	1	30		CIEFRO
c1csc([C@@H](NC2=[NH+]CCCC2)c2ccccc2)c1	ZINC000169328161	188658924	/nfs/dbraw/zinc/65/89/24/188658924.db2.gz	ILPZSTUKNKASMS-INIZCTEOSA-N	1	0	270.401	4.010	1	30		CIEFRO
CCC[NH+](CCC)[C@@H]1CCC2=C(CCC/C2=N\OC)C1	ZINC000003973026	169926837	/nfs/dbraw/zinc/92/68/37/169926837.db2.gz	PQHRVMZXOMRVOE-ZDBRSUKYSA-N	1	0	278.440	4.144	1	30		CIEFRO
N#Cc1ccc2[nH]cc([C@H]3CCC[C@@H]3C[NH+]3CCCC3)c2c1	ZINC000038923028	174160205	/nfs/dbraw/zinc/16/02/05/174160205.db2.gz	DCFFGGPUUSZPIN-CVEARBPZSA-N	1	0	293.414	4.019	1	30		CIEFRO
C=C1C[C@H]2C=C[C@]3(C[C@@H](C)C[C@H]13)[C@H]1[C@@H]2[C@@]1(C[NH3+])CCC	ZINC000085545032	560070813	/nfs/dbraw/zinc/07/08/13/560070813.db2.gz	ODWLVKZAJYLWDQ-PUHFVDCRSA-N	1	0	271.448	4.156	1	30	biogenic,in-vitro	CIEFRO
CC(=O)C1=CC[C@H](c2ccccc2)[N@H+](Cc2ccccc2)C1	ZINC000095567594	185010609	/nfs/dbraw/zinc/01/06/09/185010609.db2.gz	HUZAQLCAMIVZMB-HXUWFJFHSA-N	1	0	291.394	4.149	3	30		CIEFRO
CC(=O)C1=CC[C@@H](c2ccccc2)[N@H+](Cc2ccccc2)C1	ZINC000095567595	185010505	/nfs/dbraw/zinc/01/05/05/185010505.db2.gz	HUZAQLCAMIVZMB-FQEVSTJZSA-N	1	0	291.394	4.149	3	30		CIEFRO
O[C@H]1CCCCCCCCCC[C@H]1[S+]1CCCC1	ZINC000005955422	170162059	/nfs/dbraw/zinc/16/20/59/170162059.db2.gz	GHOXZUSODMFHPM-JKSUJKDBSA-N	1	0	271.490	4.043	1	30		CIEFRO
CCCCCCCCn1c(N)[nH+]cc1Cc1ccccc1	ZINC000072105019	176316073	/nfs/dbraw/zinc/31/60/73/176316073.db2.gz	VXESHGDMCRSIMO-UHFFFAOYSA-N	1	0	285.435	4.417	1	30		CIEFRO
C=CCN1c2ccccc2SC1=Cc1cc[n+](CC)cc1	ZINC000095220827	184946986	/nfs/dbraw/zinc/94/69/86/184946986.db2.gz	IWHQTTUGUUCLDE-UHFFFAOYSA-N	1	0	295.431	4.121	1	30		CIEFRO
C=CC[n+]1ccc(/C=C/c2ccccc2O)c2ccccc21	ZINC000002483307	169794186	/nfs/dbraw/zinc/79/41/86/169794186.db2.gz	WJPCZSVTXRRPOQ-UHFFFAOYSA-O	1	0	288.370	4.189	1	30		CIEFRO
O[C@H]1CCCCCCCCCC[C@@H]1[S+]1CCCC1	ZINC000005955420	170162394	/nfs/dbraw/zinc/16/23/94/170162394.db2.gz	GHOXZUSODMFHPM-HOTGVXAUSA-N	1	0	271.490	4.043	1	30		CIEFRO
CCCCCCCCC[N@@H+]1CCc2cc(O)c(O)cc2C1	ZINC000044031666	175139008	/nfs/dbraw/zinc/13/90/08/175139008.db2.gz	BKWNLXFZRJHKGS-UHFFFAOYSA-N	1	0	291.435	4.207	1	30		CIEFRO
CCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2	ZINC000169337906	717155926	/nfs/dbraw/zinc/15/59/26/717155926.db2.gz	NNHZBGMBRMNCJA-UHFFFAOYSA-N	1	0	292.443	4.352	1	30		CIEFRO
CC[NH+](CC)[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc32)C1	ZINC000038439117	174141156	/nfs/dbraw/zinc/14/11/56/174141156.db2.gz	WLOSEOKWBIVXKS-HUUCEWRRSA-N	1	0	281.403	4.017	1	30		CIEFRO
CC[N+](CC)(CC)CC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C	ZINC000096940431	185134017	/nfs/dbraw/zinc/13/40/17/185134017.db2.gz	NOPKVYCAVVVHFN-CIICKYDJSA-N	1	0	279.492	4.150	1	30		CIEFRO
C=C(C[n+]1ccc(-c2ccccc2)cc1)c1ccccc1	ZINC000029135106	171588122	/nfs/dbraw/zinc/58/81/22/171588122.db2.gz	OJALIHJLHNNFIB-UHFFFAOYSA-N	1	0	272.371	4.355	1	30		CIEFRO
CCCCCCCN1C(Nc2ccccc2)=[NH+]C[C@@H]1C	ZINC000038144590	174134455	/nfs/dbraw/zinc/13/44/55/174134455.db2.gz	GYWAIAUEXSTKRA-HNNXBMFYSA-N	1	0	273.424	4.129	3	30		CIEFRO
CC1CC[NH+](C[C@H]2CCC/C(=C\c3ccccc3)C2=O)CC1	ZINC000038286362	174138915	/nfs/dbraw/zinc/13/89/15/174138915.db2.gz	JMNRCXBPHAQXKW-YWXUCKCNSA-N	1	0	297.442	4.171	1	30		CIEFRO
CC[NH+](CC)[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc32)C1	ZINC000038439118	174141438	/nfs/dbraw/zinc/14/14/38/174141438.db2.gz	WLOSEOKWBIVXKS-CABCVRRESA-N	1	0	281.403	4.017	1	30		CIEFRO
CCCCC#CCCCCCC[n+]1ccc(C)cc1	ZINC000045335492	175360632	/nfs/dbraw/zinc/36/06/32/175360632.db2.gz	AFNXHCZQRRNADB-UHFFFAOYSA-N	1	0	258.429	4.427	1	30		CIEFRO
O[C@@H]1CCCCCCCCCC[C@H]1[S+]1CCCC1	ZINC000005955419	170162143	/nfs/dbraw/zinc/16/21/43/170162143.db2.gz	GHOXZUSODMFHPM-HZPDHXFCSA-N	1	0	271.490	4.043	1	30		CIEFRO
O[C@@H]1CCCCCCCCCC[C@@H]1[S+]1CCCC1	ZINC000005955417	170162387	/nfs/dbraw/zinc/16/23/87/170162387.db2.gz	GHOXZUSODMFHPM-CVEARBPZSA-N	1	0	271.490	4.043	1	30		CIEFRO
C=CCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21	ZINC000096922759	185131488	/nfs/dbraw/zinc/13/14/88/185131488.db2.gz	HKWKQTZMPRYQKP-UHFFFAOYSA-N	1	0	299.397	4.316	1	30		CIEFRO
CC[NH+](CC)C[C@@H]1C[C@H]1c1cccc2cc(C#N)ccc21	ZINC000028960339	171582199	/nfs/dbraw/zinc/58/21/99/171582199.db2.gz	ZOIIDMMMKOZKED-QFBILLFUSA-N	1	0	278.399	4.157	1	30		CIEFRO
C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)[N@H+](C)CC3	ZINC000045391368	175374610	/nfs/dbraw/zinc/37/46/10/175374610.db2.gz	PPQOXJFDECRPBT-QGZVFWFLSA-N	1	0	291.394	4.004	1	30	in-vitro	CIEFRO
C=CC[C@H]([NH3+])c1ccccc1-c1noc2ccccc21	ZINC000000007003	169504907	/nfs/dbraw/zinc/50/49/07/169504907.db2.gz	AYDSLXXUAYWCBG-HNNXBMFYSA-N	1	0	264.328	4.071	1	30		CIEFRO
CCCCCCCn1c2c(c(=[NH2+])c3c1CCCC3)CCC2	ZINC000008385747	170334651	/nfs/dbraw/zinc/33/46/51/170334651.db2.gz	IRHMEKGTYJBSMM-UHFFFAOYSA-N	1	0	286.463	4.305	3	30		CIEFRO
N#Cc1c[nH]c2ccc([C@@H]3CCC[C@H]3C[NH+]3CCCC3)cc12	ZINC000034063932	171830336	/nfs/dbraw/zinc/83/03/36/171830336.db2.gz	ZRLNIPQICMTTPJ-RDJZCZTQSA-N	1	0	293.414	4.019	1	30		CIEFRO
CCCCCCCc1ccccc1OCC[NH2+]CC	ZINC000095810402	185029237	/nfs/dbraw/zinc/02/92/37/185029237.db2.gz	FEMVFANZVNYNLW-UHFFFAOYSA-N	1	0	263.425	4.188	1	30		CIEFRO
N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H]([NH+]4CCCCC4)C3)c2c1	ZINC000003948259	169926287	/nfs/dbraw/zinc/92/62/87/169926287.db2.gz	DWVXBCABTLXWFU-HZPDHXFCSA-N	1	0	293.414	4.162	1	30		CIEFRO
CCCCC[C@@H](C)[NH2+]Cc1coc(-c2ccccc2C#N)n1	ZINC000072186614	176335712	/nfs/dbraw/zinc/33/57/12/176335712.db2.gz	GWYKNZFPKRWYJB-CQSZACIVSA-N	1	0	297.402	4.272	1	30		CIEFRO
CCCCCCCCCCCCCOC(=O)CC[NH3+]	ZINC000084671399	178912156	/nfs/dbraw/zinc/91/21/56/178912156.db2.gz	FGFFEPQGXNVGAS-UHFFFAOYSA-N	1	0	271.445	4.189	1	30		CIEFRO
CC1(C)C=CN(/C(=[NH+]/c2ccccc2)N2CCCC2)C=C1	ZINC000100028372	185702180	/nfs/dbraw/zinc/70/21/80/185702180.db2.gz	WRWBBHHKNHWRGQ-HTXNQAPBSA-N	1	0	281.403	4.139	1	30		CIEFRO
CC[NH+](CC)[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc32)C1	ZINC000038439116	174141408	/nfs/dbraw/zinc/14/14/08/174141408.db2.gz	WLOSEOKWBIVXKS-GJZGRUSLSA-N	1	0	281.403	4.017	1	30		CIEFRO
CCCCC[C@H](C)[NH2+]Cc1coc(-c2ccccc2C#N)n1	ZINC000072186615	176335675	/nfs/dbraw/zinc/33/56/75/176335675.db2.gz	GWYKNZFPKRWYJB-AWEZNQCLSA-N	1	0	297.402	4.272	1	30		CIEFRO
CCCCCCCCCCCCCC(=O)NCCC[NH3+]	ZINC000100058926	185703427	/nfs/dbraw/zinc/70/34/27/185703427.db2.gz	OTCJNNORZZUDIL-UHFFFAOYSA-N	1	0	284.488	4.153	1	30		CIEFRO
CCCC[N+](C)(C)CC1=Cc2cccc3cccc(c32)C1=O	ZINC000169326360	188658643	/nfs/dbraw/zinc/65/86/43/188658643.db2.gz	KKCYBSWCHXSZNX-UHFFFAOYSA-N	1	0	294.418	4.296	1	30		CIEFRO
CC(C)[S@+]1c2ccccc2NC2=C1C(=O)CC(C)(C)C2	ZINC000005835487	170145676	/nfs/dbraw/zinc/14/56/76/170145676.db2.gz	NNRRMZMANYTSOP-HXUWFJFHSA-O	1	0	288.436	4.098	1	30		CIEFRO
CCN/C(Cc1ccc2ccccc2c1Cl)=[NH+]\CC	ZINC000029417332	171598395	/nfs/dbraw/zinc/59/83/95/171598395.db2.gz	JQUNOGIWLLDMJN-UHFFFAOYSA-N	1	0	274.795	4.064	1	30		CIEFRO
CCCCCCCc1ccc(C(=O)CC[NH+](C)C)cc1	ZINC000043072809	174962018	/nfs/dbraw/zinc/96/20/18/174962018.db2.gz	ANCSLKGKDIAGLN-UHFFFAOYSA-N	1	0	275.436	4.334	1	30	in-vivo	CIEFRO
[NH3+]Cc1sc2cc(C#Cc3ccccc3)ccc2c1Cl	ZINC000072107285	176316852	/nfs/dbraw/zinc/31/68/52/176316852.db2.gz	MSZUZTHRPIJQFZ-UHFFFAOYSA-N	1	0	297.810	4.413	1	30		CIEFRO
CCC[NH+]=C1CC(C)(C)c2cc(Cl)ccc2N1	ZINC000096908696	185128316	/nfs/dbraw/zinc/12/83/16/185128316.db2.gz	WPWGOPXXPCRYFI-UHFFFAOYSA-N	1	0	250.773	4.242	1	30		CIEFRO
CCCCCCCCc1ccc(CO[C@H]2CC[NH2+]C2)cc1	ZINC000096938569	185132806	/nfs/dbraw/zinc/13/28/06/185132806.db2.gz	LXQIQPQJIHKPHH-IBGZPJMESA-N	1	0	289.463	4.468	1	30		CIEFRO
CC1CC[NH+](C[C@@H]2CCC/C(=C\c3ccccc3)C2=O)CC1	ZINC000038286361	174138930	/nfs/dbraw/zinc/13/89/30/174138930.db2.gz	JMNRCXBPHAQXKW-ZSFFSCSXSA-N	1	0	297.442	4.171	1	30		CIEFRO
C#CC[N@H+](Cc1ccccc1)Cc1ccc2ccccc2c1	ZINC000038879496	174158828	/nfs/dbraw/zinc/15/88/28/174158828.db2.gz	HZFMMDJCSVKFBX-UHFFFAOYSA-N	1	0	285.390	4.475	1	30		CIEFRO