smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CC1(O)CCN(c2nccn3cccc23)CC1)C(=O)[C@@H](N)CCCC[NH3+]	ZINC000257286012	206172847	/nfs/dbraw/zinc/17/28/47/206172847.db2.gz	PJUJZLGSQIKOKQ-INIZCTEOSA-N	1	3	388.516	0.580	40	0		GCABHO
COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCC[NH+](C)C	ZINC000585271702	570241916	/nfs/dbraw/zinc/24/19/16/570241916.db2.gz	GQYSVWDABHLVMH-OALUTQOASA-N	1	3	392.544	0.428	40	0		GCABHO
C[NH+]1CCC(N[C@@H]2[C@@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@H]2O)CC1	ZINC000077262033	560046712	/nfs/dbraw/zinc/04/67/12/560046712.db2.gz	QKDMDDHUHYFWHO-HNBVOPMISA-N	1	3	376.501	0.180	40	0	biogenic,in-vitro	GCABHO
CNC(=O)C[NH2+]C[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCN(C)CC2)CC1	ZINC000257274865	206172228	/nfs/dbraw/zinc/17/22/28/206172228.db2.gz	NMYBQDJJPCQXOA-ONTIZHBOSA-N	1	3	388.556	0.811	40	0		GCABHO
CN(CCc1ccccc1)[C@H]1[C@@H](C[NH2+]C2CCN(C)CC2)O[C@@H](CO)[C@H]1O	ZINC000020465821	575368602	/nfs/dbraw/zinc/36/86/02/575368602.db2.gz	JLGLSMMKNGJJGG-IVAOSVALSA-N	1	3	377.529	0.334	40	0	biogenic,in-vitro	GCABHO
CN(CCc1ccccc1)[C@H]1[C@@H](CNC2CC[NH+](C)CC2)O[C@@H](CO)[C@H]1O	ZINC000020465821	575368606	/nfs/dbraw/zinc/36/86/06/575368606.db2.gz	JLGLSMMKNGJJGG-IVAOSVALSA-N	1	3	377.529	0.334	40	0	biogenic,in-vitro	GCABHO
COc1cc(CN[C@@H]2C[C@@H](O)CN(C(C)=O)C[C@H]2O)ccc1OCC[NH+](C)C	ZINC000585272186	570242297	/nfs/dbraw/zinc/24/22/97/570242297.db2.gz	JLWRJTJVJMALFP-KZNAEPCWSA-N	1	3	395.500	0.068	40	0		GCABHO
O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCCN2CCCC2)C1	ZINC000585291356	570259768	/nfs/dbraw/zinc/25/97/68/570259768.db2.gz	NZYLQDBXFOQMAC-CTNGQTDRSA-N	1	3	375.513	0.629	40	0		GCABHO
CN1CCN([C@H]2CC[C@](CNC(=O)CC[NH3+])(c3ccccc3)CC[C@@H]2O)CC1	ZINC000257298166	212020542	/nfs/dbraw/zinc/02/05/42/212020542.db2.gz	RKLIRURIDGODBD-ONTIZHBOSA-N	1	3	388.556	0.940	40	0		GCABHO
N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1	ZINC000585285778	570255198	/nfs/dbraw/zinc/25/51/98/570255198.db2.gz	RUYCPNUEVZOUEF-NYUBLWNDSA-N	1	3	388.512	0.674	40	0		GCABHO
CN(C)CCn1nc2n(c(=O)c1=O)CCC21CC[NH+](Cc2ccccn2)CC1	ZINC000306130154	212047863	/nfs/dbraw/zinc/04/78/63/212047863.db2.gz	IXRSPMVILPTMIS-UHFFFAOYSA-N	1	3	384.484	0.299	40	0		GCABHO
C[NH+]1CCC(NC[C@@]2(O)CCN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2O)CC1	ZINC000585284460	570253454	/nfs/dbraw/zinc/25/34/54/570253454.db2.gz	LEOHLJZCYUKMDI-ICSRJNTNSA-N	1	3	395.931	0.891	40	0		GCABHO
C[NH2+]CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCN(C)CC2)CC1	ZINC000257237500	570766931	/nfs/dbraw/zinc/76/69/31/570766931.db2.gz	HGUPEGXWBBAXLA-ONTIZHBOSA-N	1	3	388.556	0.811	40	0		GCABHO
C[NH+]1CCC(NC[C@@]2(O)CN(C(=O)c3ccc(Cl)cc3)CC[C@@H]2O)CC1	ZINC000585285737	570255276	/nfs/dbraw/zinc/25/52/76/570255276.db2.gz	SKAQIYPKXGJAII-PKOBYXMFSA-N	1	3	381.904	0.962	40	0		GCABHO
N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1	ZINC000585285782	570255378	/nfs/dbraw/zinc/25/53/78/570255378.db2.gz	RUYCPNUEVZOUEF-TWFHAPMSSA-N	1	3	388.512	0.674	40	0		GCABHO
CNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C)cc2)cc1	ZINC000001580995	570265336	/nfs/dbraw/zinc/26/53/36/570265336.db2.gz	CPLKAMPBYFFBSY-UHFFFAOYSA-N	1	3	390.465	0.835	40	0		GCABHO
NCC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCC(O)CC2)CC1	ZINC000257258310	570771419	/nfs/dbraw/zinc/77/14/19/570771419.db2.gz	KTHPAVQBVLMQSV-ZJOUEHCJSA-N	1	3	375.513	0.760	40	0		GCABHO
N[C@@H](CCCC[NH3+])C(=O)NCC1(O)CCN(c2ccnc3ccncc32)CC1	ZINC000257290688	209068141	/nfs/dbraw/zinc/06/81/41/209068141.db2.gz	QDYFSOQFKKCGDJ-INIZCTEOSA-N	1	3	386.500	0.534	40	0		GCABHO
COc1cc(CN2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+](C)C	ZINC000585273503	570242154	/nfs/dbraw/zinc/24/21/54/570242154.db2.gz	QFQYUMRCEKACLX-NRFANRHFSA-N	1	3	393.528	0.905	40	0		GCABHO
C[NH+]1CCC(NC[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)CC1	ZINC000585286308	570255543	/nfs/dbraw/zinc/25/55/43/570255543.db2.gz	YRMAJXBUSZXROB-HKUYNNGSSA-N	1	3	381.904	0.962	40	0		GCABHO
COc1cc(CN2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+](C)C	ZINC000585273511	570242177	/nfs/dbraw/zinc/24/21/77/570242177.db2.gz	QFQYUMRCEKACLX-OAQYLSRUSA-N	1	3	393.528	0.905	40	0		GCABHO