smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCCO)cccc34)cc2)n1	ZINC000005729430	561697757	/nfs/dbraw/zinc/69/77/57/561697757.db2.gz	FGLYLAFLVHXJAK-UHFFFAOYSA-N	1	2	542.621	4.061	1	10		KICFLO
CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)C(=O)c2c(cc(C)c4c(=O)cc([C@@]5(C)O[C@@H]5C)oc42)C3=O)C[C@@]1(C)[NH+](C)C	ZINC000014254859	560221130	/nfs/dbraw/zinc/22/11/30/560221130.db2.gz	DLWNUUQBCVPEHS-NFVCQHGBSA-N	1	2	589.641	4.318	1	10	in-vitro	KICFLO
Cc1cc([NH+](C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]12	ZINC000027190039	561843443	/nfs/dbraw/zinc/84/34/43/561843443.db2.gz	SQKRZWTZLGTQDP-NDOCTGSZSA-N	1	2	645.797	4.326	1	10		KICFLO
Cc1cc([NH+](C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12	ZINC000027190046	561843402	/nfs/dbraw/zinc/84/34/02/561843402.db2.gz	SQKRZWTZLGTQDP-ALECYCIQSA-N	1	2	645.797	4.326	1	10		KICFLO
Cc1cc([NH+](C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]12	ZINC000027190052	561843435	/nfs/dbraw/zinc/84/34/35/561843435.db2.gz	SQKRZWTZLGTQDP-AFAGGTBKSA-N	1	2	645.797	4.326	1	10		KICFLO
Cc1cc([NH+](C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	ZINC000027190059	561843409	/nfs/dbraw/zinc/84/34/09/561843409.db2.gz	SQKRZWTZLGTQDP-JWHHKGEOSA-N	1	2	645.797	4.326	1	10		KICFLO
CC(C)(C)OC(=O)CN(CC[N@@H+](CC(=O)OC(C)(C)C)Cc1ccccc1O)Cc1ccccc1O	ZINC000028236967	561909963	/nfs/dbraw/zinc/90/99/63/561909963.db2.gz	KWMZGFBEGAWJTA-UHFFFAOYSA-N	1	2	500.636	4.085	1	10		KICFLO
CC(C)(C)OC(=O)CN(CC[N@H+](CC(=O)OC(C)(C)C)Cc1ccccc1O)Cc1ccccc1O	ZINC000028236967	561909961	/nfs/dbraw/zinc/90/99/61/561909961.db2.gz	KWMZGFBEGAWJTA-UHFFFAOYSA-N	1	2	500.636	4.085	1	10		KICFLO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CCN=[N+]=[N-]	ZINC000028770849	561961285	/nfs/dbraw/zinc/96/12/85/561961285.db2.gz	XEBHOLAXAUQAMQ-LGTXBLIGSA-N	1	2	610.760	4.090	1	10		KICFLO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CCN=[N+]=[N-]	ZINC000028770849	561961284	/nfs/dbraw/zinc/96/12/84/561961284.db2.gz	XEBHOLAXAUQAMQ-LGTXBLIGSA-N	1	2	610.760	4.090	1	10		KICFLO
COC(=O)[C@H](C)NCc1cc2ccccc2c(-c2c(O)c(C[NH2+][C@@H](C)C(=O)OC)cc3ccccc32)c1O	ZINC000028861954	561971877	/nfs/dbraw/zinc/97/18/77/561971877.db2.gz	AKRFXZBBLUVJNZ-ROUUACIJSA-N	1	2	516.594	4.373	1	10		KICFLO
COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2[nH]cc[nH+]2)c2ccc(OC(F)(F)F)cc2)[C@H]1O	ZINC000029395510	562018411	/nfs/dbraw/zinc/01/84/11/562018411.db2.gz	JWVPCFYQYPMKIT-XJUOHMSHSA-N	1	2	538.479	4.095	1	10		KICFLO
COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(OC(F)(F)F)cc2)[C@@H]1O	ZINC000029399878	562019487	/nfs/dbraw/zinc/01/94/87/562019487.db2.gz	JWVPCFYQYPMKIT-FUPPJEDESA-N	1	2	538.479	4.095	1	10		KICFLO
Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cc([NH+](C)C)cc2C)CSC1(C)C	ZINC000049695303	562670414	/nfs/dbraw/zinc/67/04/14/562670414.db2.gz	NROARLHGJGXDAQ-FXFVSWTPSA-N	1	2	646.854	4.142	1	10		KICFLO
COc1cc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc(OC)c1OC	ZINC000049723343	562673268	/nfs/dbraw/zinc/67/32/68/562673268.db2.gz	QXINWZHVKOIOJP-RMKNXTFCSA-N	1	2	540.624	4.338	1	10		KICFLO
CC(C)(CO[N+](=O)[O-])C(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	ZINC000049898411	562692517	/nfs/dbraw/zinc/69/25/17/562692517.db2.gz	ZFFYGDAWXPVPFQ-OUTSHDOLSA-N	1	2	634.517	4.420	1	10		KICFLO
COc1cc(/C=C\C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc(OC)c1OC	ZINC000064245806	562704625	/nfs/dbraw/zinc/70/46/25/562704625.db2.gz	QXINWZHVKOIOJP-TWGQIWQCSA-N	1	2	540.624	4.338	1	10		KICFLO
COc1cccc(/N=N/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)cc2)c1	ZINC000073140805	562733659	/nfs/dbraw/zinc/73/36/59/562733659.db2.gz	FOIKZANKXJZRTG-BSRQYYOTSA-N	1	2	612.691	4.354	1	10		KICFLO
CN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)cc2)cc1	ZINC000073140812	562733678	/nfs/dbraw/zinc/73/36/78/562733678.db2.gz	HHYZBOYVDFCQJK-AATRIKPKSA-N	1	2	623.758	4.167	1	10		KICFLO
CN(C)c1ccc(/N=N/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)cc2)cc1	ZINC000073140814	562733670	/nfs/dbraw/zinc/73/36/70/562733670.db2.gz	AIMKYLMQNOGGDK-HEFFKOSUSA-N	1	2	625.734	4.412	1	10		KICFLO
COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(F)cc3C(=O)CCc3ccc(F)cc3)CC2)cc1	ZINC000073279402	562737399	/nfs/dbraw/zinc/73/73/99/562737399.db2.gz	XDDLSOVSVKIADJ-VWLOTQADSA-N	1	2	510.581	4.351	1	10		KICFLO
COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(F)cc3C(=O)CCc3ccc(F)cc3)CC2)cc1	ZINC000073279405	562737387	/nfs/dbraw/zinc/73/73/87/562737387.db2.gz	XDDLSOVSVKIADJ-RUZDIDTESA-N	1	2	510.581	4.351	1	10		KICFLO
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)N5CCN(CCO)CC5)cccc34)cc2)n1	ZINC000073389908	562738548	/nfs/dbraw/zinc/73/85/48/562738548.db2.gz	PWCALFKUVLRHKY-UHFFFAOYSA-N	1	2	611.728	4.089	1	10		KICFLO
NS(=O)(=O)c1ccc(NNc2c3ccccc3[nH+]c3c(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)cccc23)cc1	ZINC000082190866	562742627	/nfs/dbraw/zinc/74/26/27/562742627.db2.gz	RDLRTYNDVNFVKL-UHFFFAOYSA-N	1	2	640.707	4.318	1	10		KICFLO
NS(=O)(=O)c1ccc(N[NH+]=c2c3ccccc3[nH]c3c(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)cccc32)cc1	ZINC000082190866	562742626	/nfs/dbraw/zinc/74/26/26/562742626.db2.gz	RDLRTYNDVNFVKL-UHFFFAOYSA-N	1	2	640.707	4.318	1	10		KICFLO
COc1cc(CCC(=O)[C@H]([C@H](O)CCc2ccc(O)c3c2CCCO3)[C@@]2(c3cc[nH+]c(N)c3)CC[C@H](O)[C@H]2Cc2ccc[nH]2)cc(O)c1O	ZINC000085625649	291840516	/nfs/dbraw/zinc/84/05/16/291840516.db2.gz	GMNMKUXTBQBMHN-XTCGZERSSA-N	1	2	670.783	4.291	1	10	biogenic,in-vitro	KICFLO
COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)C2(c3cc[nH+]c(N)c3)CCCC2)ccc1O	ZINC000085625824	291840507	/nfs/dbraw/zinc/84/05/07/291840507.db2.gz	YPAGPSCYWDFODB-RNWIMVQKSA-N	1	2	550.652	4.421	1	10	biogenic,in-vitro	KICFLO
COCCC[C@@H](c1cc[nH+]c(N)c1)[C@H](C(=O)CCc1cc(O)c(O)c(OC)c1)[C@H](O)CCc1ccc(O)c(OC)c1	ZINC000085625838	560069335	/nfs/dbraw/zinc/06/93/35/560069335.db2.gz	KXIBPCLDOPOJBE-RVVHDCIOSA-N	1	2	568.667	4.120	1	10	biogenic,in-vitro	KICFLO
CC[C@@H](c1cc[nH+]c(N)c1)[C@H](C(=O)CCc1cc(O)c(O)c(OC)c1)[C@H](O)CCc1ccc(O)c(OC)c1	ZINC000085625871	291834485	/nfs/dbraw/zinc/83/44/85/291834485.db2.gz	SBKBYADHFPRBGY-PGKWVRKKSA-N	1	2	524.614	4.103	1	10	biogenic,in-vitro	KICFLO
COc1cc(CC[C@@H](O)[C@@H](Cc2cc[nH+]c(N)c2)C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)ccc1O	ZINC000085625875	560069268	/nfs/dbraw/zinc/06/92/68/560069268.db2.gz	YTRJFJOGGBZTTA-DHIUTWEWSA-N	1	2	538.641	4.178	1	10	biogenic,in-vitro	KICFLO
CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](Cc3cc[nH+]c(N)c3)CC2=O)c(O)c(OC)c1)OC(C)=O	ZINC000085627636	560068815	/nfs/dbraw/zinc/06/88/15/560068815.db2.gz	WOTGMKJJPHLXDM-AYRHNUGRSA-N	1	2	541.689	4.165	1	10	biogenic,in-vitro	KICFLO
CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cc([N+](=O)[O-])ccc3O)C(=O)O[C@@]21C	ZINC000095609737	562783956	/nfs/dbraw/zinc/78/39/56/562783956.db2.gz	UNXOWIOOPFCGOM-NZCJGWJHSA-N	1	2	762.898	4.250	1	10		KICFLO
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH2+]CCN(C)C)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299833729	562886253	/nfs/dbraw/zinc/88/62/53/562886253.db2.gz	WCUVJPFUWRZGRI-DTGFBXAHSA-N	1	2	797.943	4.405	1	10		KICFLO
COc1ccc(N2CC[NH+](CC(=O)N3CCN(c4nnc(-c5ccc(C)cc5)c(-c5ccc(C)cc5)n4)CC3)CC2)cc1	ZINC000299835072	562886688	/nfs/dbraw/zinc/88/66/88/562886688.db2.gz	KEAHJGMLJRFAPO-UHFFFAOYSA-N	1	2	577.733	4.302	1	10		KICFLO
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH3+])c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299849806	562890550	/nfs/dbraw/zinc/89/05/50/562890550.db2.gz	ZBJJYWIEVGRTPN-UPZFVJMDSA-N	1	2	726.820	4.213	1	10		KICFLO