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@@H]1CN(c2cc[nH+]cc2)CC[N@@H+](Cc2ccccc2)C1	ZINC000108273714	186210225	/nfs/dbraw/zinc/21/02/25/186210225.db2.gz	NOMVHTFWHUKTFO-KRWDZBQOSA-N	2	1	283.375	1.765	1	0		CDAFMP
CN(CCON1C(=[NH2+])NC(=[NH2+])NC1(C)C)c1ccccc1	ZINC000045193248	175326930	/nfs/dbraw/zinc/32/69/30/175326930.db2.gz	SAICFECALFSAPF-UHFFFAOYSA-N	2	1	290.371	1.155	1	0		CDAFMP
[NH2+]=C1NC(=[NH2+])N(OCc2ccccc2)[C@@H](c2ccccc2)N1	ZINC000045187808	175326248	/nfs/dbraw/zinc/32/62/48/175326248.db2.gz	DSFSUTYVYRIEKQ-AWEZNQCLSA-N	2	1	295.346	1.762	1	0		CDAFMP
Nc1[nH+]cnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CC[NH2+]C1	ZINC000027993369	171543059	/nfs/dbraw/zinc/54/30/59/171543059.db2.gz	AATOPLAJLQECRD-NSHDSACASA-N	2	1	295.346	1.921	1	0		CDAFMP
CCOc1ccccc1CON1C(=[NH2+])NC(=[NH2+])NC1(C)C	ZINC000045230094	175334388	/nfs/dbraw/zinc/33/43/88/175334388.db2.gz	WHVNHRZTUKCPEM-UHFFFAOYSA-N	2	1	291.355	1.198	1	0		CDAFMP
CC1(C)NC(=[NH2+])NC(=[NH2+])N1OCc1cccs1	ZINC000045317354	175357815	/nfs/dbraw/zinc/35/78/15/175357815.db2.gz	YPUCSJQAPZINPU-UHFFFAOYSA-N	2	1	253.331	1.070	1	0		CDAFMP
C[C@@H](ON1C(=[NH2+])NC(=[NH2+])NC1(C)C)c1ccccc1	ZINC000045228957	175334019	/nfs/dbraw/zinc/33/40/19/175334019.db2.gz	ZNNQXTDBZRSWQB-SECBINFHSA-N	2	1	261.329	1.360	1	0		CDAFMP
CC1(C)NC(=[NH2+])NC(=[NH2+])N1OCCc1ccccc1	ZINC000045188185	175326490	/nfs/dbraw/zinc/32/64/90/175326490.db2.gz	UCZHOACUPRRYOU-UHFFFAOYSA-N	2	1	261.329	1.261	1	0		CDAFMP
CC[C@@]1(C)NC(=[NH2+])NC(=[NH2+])N1OCc1ccccc1	ZINC000072104770	176315943	/nfs/dbraw/zinc/31/59/43/176315943.db2.gz	RQFSZVYHXMXLBX-ZDUSSCGKSA-N	2	1	261.329	1.189	1	0		CDAFMP
C[N@@H+]1CC[C@@H](O)[C@@H](C[NH2+]C23CC4CC(CC(C4)C2)C3)C1	ZINC000005852427	170147164	/nfs/dbraw/zinc/14/71/64/170147164.db2.gz	KTBCHWYPOONWDM-TZZLPOFGSA-N	2	1	278.440	1.857	1	0		CDAFMP
C[N@H+]1CC[C@@H](O)[C@@H](C[NH2+]C23CC4CC(CC(C4)C2)C3)C1	ZINC000005852427	170147166	/nfs/dbraw/zinc/14/71/66/170147166.db2.gz	KTBCHWYPOONWDM-TZZLPOFGSA-N	2	1	278.440	1.857	1	0		CDAFMP
C[C@H](ON1C(=[NH2+])NC(=[NH2+])NC1(C)C)c1ccccc1	ZINC000045228954	175333952	/nfs/dbraw/zinc/33/39/52/175333952.db2.gz	ZNNQXTDBZRSWQB-VIFPVBQESA-N	2	1	261.329	1.360	1	0		CDAFMP
CC[C@]1(C)NC(=[NH2+])NC(=[NH2+])N1OCc1ccccc1	ZINC000072104769	176315668	/nfs/dbraw/zinc/31/56/68/176315668.db2.gz	RQFSZVYHXMXLBX-CYBMUJFWSA-N	2	1	261.329	1.189	1	0		CDAFMP
Cc1ccc(CON2C(=[NH2+])NC(=[NH2+])NC2(C)C)c(Cl)c1	ZINC000045322891	175359736	/nfs/dbraw/zinc/35/97/36/175359736.db2.gz	ILZRIGAWWYCXDH-UHFFFAOYSA-N	2	1	295.774	1.761	1	0		CDAFMP
[NH2+]=C1NC(=[NH2+])N(OCc2ccccc2)C2(CCCCC2)N1	ZINC000072182240	176335053	/nfs/dbraw/zinc/33/50/53/176335053.db2.gz	MISVUIHZGPYQIP-UHFFFAOYSA-N	2	1	287.367	1.724	1	0		CDAFMP
Cc1ccc(C[N@@H+]2C[C@H](OCC[NH+](C)C)[C@@H]3COC[C@@H]32)o1	ZINC000299842383	333187849	/nfs/dbraw/zinc/18/78/49/333187849.db2.gz	OIFURZPPTVMBCR-PMPSAXMXSA-N	2	1	294.395	1.365	1	0		CDAFMP
C[NH2+][C@@H]1CCN(c2nc(N)[nH+]c3c2CCCCC3(C)C)C1	ZINC000049537203	522394881	/nfs/dbraw/zinc/39/48/81/522394881.db2.gz	WUZRMCQUGOWVCQ-LLVKDONJSA-N	2	1	289.427	1.861	1	0		CDAFMP
Cc1ccc(CON2C(=[NH2+])NC(=[NH2+])NC2(C)C)cc1C	ZINC000045190251	175326136	/nfs/dbraw/zinc/32/61/36/175326136.db2.gz	KFVQBERTXJRLQM-UHFFFAOYSA-N	2	1	275.356	1.626	1	0		CDAFMP
O[C@H]1CCC[N@H+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@@H]12	ZINC000014509612	560222111	/nfs/dbraw/zinc/22/21/11/560222111.db2.gz	JMXNBIDTNISOTA-YTFOTSKYSA-N	2	1	250.386	1.316	1	0	biogenic,in-vitro	CDAFMP
O[C@H]1CCC[NH+]2C[C@@H]3C[C@@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]12	ZINC000014509612	560222114	/nfs/dbraw/zinc/22/21/14/560222114.db2.gz	JMXNBIDTNISOTA-YTFOTSKYSA-N	2	1	250.386	1.316	1	0	biogenic,in-vitro	CDAFMP
O[C@H]1CCC[NH+]2C[C@@H]3C[C@@H](C[N@H+]4CCCC[C@@H]34)[C@@H]12	ZINC000014509612	560222115	/nfs/dbraw/zinc/22/21/15/560222115.db2.gz	JMXNBIDTNISOTA-YTFOTSKYSA-N	2	1	250.386	1.316	1	0	biogenic,in-vitro	CDAFMP
O[C@@H]1CCC[N@H+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@@H]12	ZINC000014509609	560222147	/nfs/dbraw/zinc/22/21/47/560222147.db2.gz	JMXNBIDTNISOTA-LXFSFDBISA-N	2	1	250.386	1.316	1	0	in-vitro	CDAFMP
O[C@@H]1CCC[NH+]2C[C@@H]3C[C@@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]12	ZINC000014509609	560222149	/nfs/dbraw/zinc/22/21/49/560222149.db2.gz	JMXNBIDTNISOTA-LXFSFDBISA-N	2	1	250.386	1.316	1	0	in-vitro	CDAFMP
O[C@@H]1CCC[NH+]2C[C@@H]3C[C@@H](C[N@H+]4CCCC[C@@H]34)[C@@H]12	ZINC000014509609	560222150	/nfs/dbraw/zinc/22/21/50/560222150.db2.gz	JMXNBIDTNISOTA-LXFSFDBISA-N	2	1	250.386	1.316	1	0	in-vitro	CDAFMP
O[C@@H]1CC[N@H+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1	ZINC000085541041	560071527	/nfs/dbraw/zinc/07/15/27/560071527.db2.gz	MMXKVQSOWVEFOB-SBJFKYEJSA-N	2	1	250.386	1.316	1	0	biogenic,in-vitro	CDAFMP
O[C@@H]1CC[NH+]2C[C@@H]3C[C@@H](C[N@@H+]4CCCC[C@@H]34)[C@H]2C1	ZINC000085541041	560071528	/nfs/dbraw/zinc/07/15/28/560071528.db2.gz	MMXKVQSOWVEFOB-SBJFKYEJSA-N	2	1	250.386	1.316	1	0	biogenic,in-vitro	CDAFMP
O[C@@H]1CC[NH+]2C[C@@H]3C[C@@H](C[N@H+]4CCCC[C@@H]34)[C@H]2C1	ZINC000085541041	560071530	/nfs/dbraw/zinc/07/15/30/560071530.db2.gz	MMXKVQSOWVEFOB-SBJFKYEJSA-N	2	1	250.386	1.316	1	0	biogenic,in-vitro	CDAFMP
C[NH2+][C@@H]1CCN(c2nc(N)[nH+]c3cc(C4CC4)ccc32)C1	ZINC000096906175	185128297	/nfs/dbraw/zinc/12/82/97/185128297.db2.gz	PLSSBUTVCXDGTH-GFCCVEGCSA-N	2	1	283.379	1.888	1	0		CDAFMP
OCCCC[C@H]1[NH2+]C[C@@H]2CCC[N@@H+]3CCC[C@H]1[C@H]23	ZINC000072113203	176317519	/nfs/dbraw/zinc/31/75/19/176317519.db2.gz	WFLQENPHTVNLGT-YJNKXOJESA-N	2	1	252.402	1.611	1	0		CDAFMP
OCCCC[C@H]1[NH2+]C[C@@H]2CCC[N@H+]3CCC[C@H]1[C@H]23	ZINC000072113203	176317520	/nfs/dbraw/zinc/31/75/20/176317520.db2.gz	WFLQENPHTVNLGT-YJNKXOJESA-N	2	1	252.402	1.611	1	0		CDAFMP
CCc1ccc2c(c1)[nH+]c(N)nc2N1CC([NH2+]C)C1	ZINC000096906173	185128098	/nfs/dbraw/zinc/12/80/98/185128098.db2.gz	QTVJIGDYLBRSJM-UHFFFAOYSA-N	2	1	257.341	1.182	1	0		CDAFMP
[NH2+]=C1NC(=[NH2+])N(OCc2ccccc2)[C@H](c2ccccc2)N1	ZINC000045187805	175326080	/nfs/dbraw/zinc/32/60/80/175326080.db2.gz	DSFSUTYVYRIEKQ-CQSZACIVSA-N	2	1	295.346	1.762	1	0		CDAFMP
CC[C@H](ON1C(=[NH2+])NC(=[NH2+])NC1(C)C)c1ccccc1	ZINC000045201650	175327157	/nfs/dbraw/zinc/32/71/57/175327157.db2.gz	ACXBMLAKGMTYAP-NSHDSACASA-N	2	1	275.356	1.750	1	0		CDAFMP
C[NH2+]C1CN(c2nc(N)[nH+]c3cc(C(C)(C)C)ccc32)C1	ZINC000096906169	185128351	/nfs/dbraw/zinc/12/83/51/185128351.db2.gz	RXDXCASRBPOFLE-UHFFFAOYSA-N	2	1	285.395	1.918	1	0		CDAFMP
CC[C@@H](ON1C(=[NH2+])NC(=[NH2+])NC1(C)C)c1ccccc1	ZINC000045201652	175327321	/nfs/dbraw/zinc/32/73/21/175327321.db2.gz	ACXBMLAKGMTYAP-LLVKDONJSA-N	2	1	275.356	1.750	1	0		CDAFMP
CC1(C)CCCCc2c(N3CC[NH2+]CC3)nc(N)[nH+]c21	ZINC000049111833	520319982	/nfs/dbraw/zinc/31/99/82/520319982.db2.gz	XLJFAYKJKSQBGB-UHFFFAOYSA-N	2	1	275.400	1.472	1	0		CDAFMP
CCc1ccc2c(c1)[nH+]c(N)nc2N1CC[C@@H]([NH2+]C)C1	ZINC000096906174	185127817	/nfs/dbraw/zinc/12/78/17/185127817.db2.gz	HUMDXPQUUMTPFD-LLVKDONJSA-N	2	1	271.368	1.573	1	0		CDAFMP
Nc1nc(N2CC([NH3+])C2)c2c([nH+]1)C1(CCCC1)CCC2	ZINC000049112273	527555352	/nfs/dbraw/zinc/55/53/52/527555352.db2.gz	FKZZWBVJSAMSKO-UHFFFAOYSA-N	2	1	273.384	1.354	1	0		CDAFMP
O[C@H]1CN(c2cc[nH+]cc2)CC[N@@H+](Cc2ccccc2)C1	ZINC000095526722	285329401	/nfs/dbraw/zinc/32/94/01/285329401.db2.gz	NOMVHTFWHUKTFO-QGZVFWFLSA-N	2	1	283.375	1.765	1	0		CDAFMP
C[NH2+]C1CN(c2nc(N)[nH+]c3cc(C4CC4)ccc32)C1	ZINC000096906171	185127647	/nfs/dbraw/zinc/12/76/47/185127647.db2.gz	ZFCRJYPCIGHGNV-UHFFFAOYSA-N	2	1	269.352	1.497	1	0		CDAFMP