smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1cc(C(=O)Nc2cccc(C3=[NH+]CCN3)c2)ccc1C(=O)Nc1cccc(C2=[NH+]CCN2)c1	ZINC000001681991	551688881	/nfs/dbraw/zinc/68/88/81/551688881.db2.gz	QOGIHRPJAZAGOL-UHFFFAOYSA-N	2	0	509.570	2.849	40	0		KFABRP
O=C(Nc1ccc(OCC2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(OCC3=[NH+]CCN3)cc2)cc1	ZINC000001698596	551689655	/nfs/dbraw/zinc/68/96/55/551689655.db2.gz	YOEKJCCSRIYXEZ-UHFFFAOYSA-N	2	0	512.570	2.952	40	0		KFABRP
CC[C@H](C)[C@H]1C[N@@H+]2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@@H]4[NH+](C)C3)(C(C)C)C(=O)N12	ZINC000004212849	552449460	/nfs/dbraw/zinc/44/94/60/552449460.db2.gz	OPAVODIYXVLOOM-XAOZLXPPSA-N	2	0	563.743	2.994	40	0	in-man	KFABRP
CC[NH+](CC)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[NH+](CC)CC)cc2)cc1	ZINC000004257943	552453659	/nfs/dbraw/zinc/45/36/59/552453659.db2.gz	LTOPLLSXFRYAET-FGZHOGPDSA-N	2	0	508.681	2.682	40	0		KFABRP
CC[NH+](CC)C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+](CC)CC)cc2)cc1	ZINC000004257944	552453599	/nfs/dbraw/zinc/45/35/99/552453599.db2.gz	LTOPLLSXFRYAET-VXKWHMMOSA-N	2	0	508.681	2.682	40	0		KFABRP
CSCC[C@@H]([NH3+])C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]([NH3+])CCSC)cc2)cc1	ZINC000004792009	552484965	/nfs/dbraw/zinc/48/49/65/552484965.db2.gz	GBWOZPDATWATOA-BGYRXZFFSA-N	2	0	510.707	2.557	40	0		KFABRP
CSCC[C@@H]([NH3+])C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@H]([NH3+])CCSC)cc2)cc1	ZINC000004792010	552485003	/nfs/dbraw/zinc/48/50/03/552485003.db2.gz	GBWOZPDATWATOA-WOJBJXKFSA-N	2	0	510.707	2.557	40	0		KFABRP
CSCC[C@H]([NH3+])C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]([NH3+])CCSC)cc2)cc1	ZINC000004792012	552484990	/nfs/dbraw/zinc/48/49/90/552484990.db2.gz	GBWOZPDATWATOA-PMACEKPBSA-N	2	0	510.707	2.557	40	0		KFABRP
CC[NH+](CC)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+](CC)CC)cc2)cc1	ZINC000027529487	553831521	/nfs/dbraw/zinc/83/15/21/553831521.db2.gz	LTOPLLSXFRYAET-SZPZYZBQSA-N	2	0	508.681	2.682	40	0		KFABRP
Cn1cc(NC(=O)c2cc(NC(=O)CCCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(N)=[NH2+])n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(N)=[NH2+]	ZINC000095548981	553703562	/nfs/dbraw/zinc/70/35/62/553703562.db2.gz	KVNUFHCWUFUAQY-UHFFFAOYSA-N	2	0	800.926	2.575	40	0		KFABRP
C[C@@H]1C[NH+]=C(NCCN(CCN(CCNC2=[NH+]C[C@H](C)S2)C2=[NH+]C[C@H](C)S2)C2=[NH+]C[C@H](C)S2)S1	ZINC000100934177	554528502	/nfs/dbraw/zinc/52/85/02/554528502.db2.gz	KBPVXXHTEMHDGY-MHORFTMASA-N	4	0	542.870	2.735	40	0		KFABRP
C[C@H]1C[NH+]=C(NCCN(CCN(CCNC2=[NH+]C[C@H](C)S2)C2=[NH+]C[C@H](C)S2)C2=[NH+]C[C@H](C)S2)S1	ZINC000100934178	554528543	/nfs/dbraw/zinc/52/85/43/554528543.db2.gz	KBPVXXHTEMHDGY-XSLAGTTESA-N	4	0	542.870	2.735	40	0		KFABRP
CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(N)=O)[C@@H]1O)[C@@H]32	ZINC000247964878	572250760	/nfs/dbraw/zinc/25/07/60/572250760.db2.gz	HHJUWIANJFBDHT-FTJZLSAJSA-N	2	0	753.941	2.732	40	0		KFABRP
CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(N)=O)[C@@H]1O)[C@H]32	ZINC000247964884	572250993	/nfs/dbraw/zinc/25/09/93/572250993.db2.gz	HHJUWIANJFBDHT-NYANLSPTSA-N	2	0	753.941	2.732	40	0		KFABRP
CC[C@]12C=CC[NH+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(N)=O)[C@@H]1O)[C@H]32	ZINC000247964887	572250844	/nfs/dbraw/zinc/25/08/44/572250844.db2.gz	HHJUWIANJFBDHT-UUDYVIQPSA-N	2	0	753.941	2.732	40	0		KFABRP
CC[C@]12C=CC[NH+]3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(N)=O)[C@@H]1O)[C@@H]32	ZINC000247964890	572250930	/nfs/dbraw/zinc/25/09/30/572250930.db2.gz	HHJUWIANJFBDHT-ZGRBKZOZSA-N	2	0	753.941	2.732	40	0		KFABRP
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCOCC1)CC2=O)NCC[NH+]1CCCC1	ZINC000253408912	572287055	/nfs/dbraw/zinc/28/70/55/572287055.db2.gz	YYFIXUKSAGDLGF-OXOOYNAKSA-N	2	0	524.706	2.683	40	0		KFABRP
CC[C@@H](NC(=O)[C@@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000256070294	572305428	/nfs/dbraw/zinc/30/54/28/572305428.db2.gz	PKWRMUKBEYJEIX-AJSQWLOOSA-N	2	0	806.956	2.608	40	0		KFABRP
CC[C@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000256070298	572305401	/nfs/dbraw/zinc/30/54/01/572305401.db2.gz	PKWRMUKBEYJEIX-NEGOOCEOSA-N	2	0	806.956	2.608	40	0	in-vitro	KFABRP
CC[C@H](NC(=O)[C@@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000256070301	572305424	/nfs/dbraw/zinc/30/54/24/572305424.db2.gz	PKWRMUKBEYJEIX-UGVTZEHVSA-N	2	0	806.956	2.608	40	0		KFABRP
CC[C@@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000256070304	572305415	/nfs/dbraw/zinc/30/54/15/572305415.db2.gz	PKWRMUKBEYJEIX-VULNAVBMSA-N	2	0	806.956	2.608	40	0		KFABRP
CC[C@@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@H](O)CN1C(=O)[C@@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000265540703	572132959	/nfs/dbraw/zinc/13/29/59/572132959.db2.gz	PKWRMUKBEYJEIX-CGKVSFOJSA-N	2	0	806.956	2.608	40	0		KFABRP
CC[C@@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@H](O)CN1C(=O)[C@@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000265540709	572132991	/nfs/dbraw/zinc/13/29/91/572132991.db2.gz	PKWRMUKBEYJEIX-OCWPFBGWSA-N	2	0	806.956	2.608	40	0		KFABRP
CC[C@@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000265540715	572133018	/nfs/dbraw/zinc/13/30/18/572133018.db2.gz	PKWRMUKBEYJEIX-OVRIJGPSSA-N	2	0	806.956	2.608	40	0		KFABRP
CC[C@@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@H]1C[C@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C	ZINC000265540720	572133050	/nfs/dbraw/zinc/13/30/50/572133050.db2.gz	PKWRMUKBEYJEIX-XVAOYBESSA-N	2	0	806.956	2.608	40	0		KFABRP
C[NH+]1CCC(N2Cc3ccccc3OC/C=C\[C@H]3CN(CC[C@H]3CC(=O)NCC[NH+]3CCCC3)C(=O)C2)CC1	ZINC000514287332	1059543125	/nfs/dbraw/zinc/54/31/25/1059543125.db2.gz	IQTHHEZIYBECAZ-MLDJVVDRSA-N	2	0	537.749	2.598	40	0		KFABRP
COc1cc(C[NH2+][C@@H]2C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]2O)ccc1OCC[NH+]1CCC(C)CC1	ZINC000585272104	1059058859	/nfs/dbraw/zinc/05/88/59/1059058859.db2.gz	FPJWQYRGMKLMRT-DNVJHFABSA-N	2	0	507.672	2.627	40	0		KFABRP
COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCC[NH+]1CCC(C)CC1	ZINC000585272113	1059058623	/nfs/dbraw/zinc/05/86/23/1059058623.db2.gz	JANNHPVETMVPKM-MUUNZHRXSA-N	2	0	512.699	2.735	40	0		KFABRP
COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCC[NH+]1CCC(C)CC1	ZINC000585272128	1059058494	/nfs/dbraw/zinc/05/84/94/1059058494.db2.gz	JANNHPVETMVPKM-NDEPHWFRSA-N	2	0	512.699	2.735	40	0		KFABRP
COc1cc(C[N@@H+]2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)ccc1OCC[NH+]1CCC(C)CC1	ZINC000585274441	1059057284	/nfs/dbraw/zinc/05/72/84/1059057284.db2.gz	WRLQXGXDCBHGGX-NFFAYCCRSA-N	2	0	503.684	2.815	40	0		KFABRP
COCC(=O)N1CCN(Cc2ccc(OCC[NH+]3CCCC3)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1	ZINC000585275110	1059061230	/nfs/dbraw/zinc/06/12/30/1059061230.db2.gz	XASSCYJAVXAXKQ-MUUNZHRXSA-N	2	0	533.616	2.540	40	0		KFABRP
COCC(=O)N1CCN(Cc2ccc(OCC[NH+]3CCCC3)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	ZINC000585275111	1059060922	/nfs/dbraw/zinc/06/09/22/1059060922.db2.gz	XASSCYJAVXAXKQ-NDEPHWFRSA-N	2	0	533.616	2.540	40	0		KFABRP
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3ccnc3C)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1	ZINC000585275120	1059061144	/nfs/dbraw/zinc/06/11/44/1059061144.db2.gz	XMGRITXQSUVOAB-GDLZYMKVSA-N	2	0	574.625	2.658	40	0		KFABRP
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3ccnc3C)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1	ZINC000585275121	1059061052	/nfs/dbraw/zinc/06/10/52/1059061052.db2.gz	XMGRITXQSUVOAB-LJAQVGFWSA-N	2	0	574.625	2.658	40	0		KFABRP
COCC(=O)N1CCN(Cc2ccc(OCC[NH+]3CCCCC3)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1	ZINC000585275138	1059060803	/nfs/dbraw/zinc/06/08/03/1059060803.db2.gz	YEITZDQJQKHEHX-GDLZYMKVSA-N	2	0	547.643	2.930	40	0		KFABRP
C[NH+]1CCC(N2Cc3ccccc3OCC=C[C@H]3CN(CC[C@H]3CC(=O)NCC[NH+]3CCCC3)C(=O)C2)CC1	ZINC000958317735	1059749620	/nfs/dbraw/zinc/74/96/20/1059749620.db2.gz	IQTHHEZIYBECAZ-UIOOFZCWSA-N	2	0	537.749	2.598	40	0		KFABRP
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@@H+](C1CCOCC1)CC2=O)NCC[NH+]1CCCC1	ZINC000958317906	1059750844	/nfs/dbraw/zinc/75/08/44/1059750844.db2.gz	YYFIXUKSAGDLGF-DQEYMECFSA-N	2	0	524.706	2.683	40	0		KFABRP