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(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c(Br)c1	ZINC000001691646	551689351	/nfs/dbraw/zinc/68/93/51/551689351.db2.gz	BHRACASZCXWEOW-UHFFFAOYSA-N	2	0	531.414	3.653	40	0		KHABRP
O=S(=O)(Nc1cccc(C2=[NH+]CCN2)c1)c1ccc(Oc2ccc(S(=O)(=O)Nc3cccc(C4=[NH+]CCN4)c3)cc2)cc1	ZINC000004522218	552462607	/nfs/dbraw/zinc/46/26/07/552462607.db2.gz	NLLFTHHYNBQKDN-UHFFFAOYSA-N	2	0	616.725	3.780	40	0		KHABRP
CN(c1ccc(C2=[NH+]CCN2)cc1)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)c3ccc(C4=[NH+]CCN4)cc3)cc2)cc1	ZINC000004783459	552481938	/nfs/dbraw/zinc/48/19/38/552481938.db2.gz	QMQLHFBDWVMFFH-UHFFFAOYSA-N	2	0	644.779	3.829	40	0		KHABRP
CN(c1ccc(C2=[NH+]CCN2)cc1)S(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)N(C)c3ccc(C4=[NH+]CCN4)cc3)cc2)cc1	ZINC000004783460	552481935	/nfs/dbraw/zinc/48/19/35/552481935.db2.gz	GGMJCIPZYAQGOW-UHFFFAOYSA-N	2	0	642.807	3.627	40	0		KHABRP
CCCCOCCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCCOCCCC)cc2)cc1	ZINC000004963343	552490510	/nfs/dbraw/zinc/49/05/10/552490510.db2.gz	YIDILBTWQBYCMK-UHFFFAOYSA-N	2	0	590.787	3.989	40	0		KHABRP
CC(C)[NH+](CN1C(=O)N/C(=C/c2cccc(/C=C3/NC(=O)N(C[NH+](C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C	ZINC000005854803	552511075	/nfs/dbraw/zinc/51/10/75/552511075.db2.gz	CZEZTRQEHHPQMD-RNIAWFEPSA-N	2	0	524.666	3.625	40	0		KHABRP
CC(C)(NC(=O)NCC[NH+]1CCCCC1)c1cccc(C(C)(C)NC(=O)NCC[NH+]2CCCCC2)c1	ZINC000016323370	553560487	/nfs/dbraw/zinc/56/04/87/553560487.db2.gz	IYBOSJAIXDNQCB-UHFFFAOYSA-N	2	0	500.732	3.727	40	0		KHABRP
CC(C)[NH+](CN1C(=O)N/C(=C\c2cccc(/C=C3\NC(=O)N(C[NH+](C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C	ZINC000016958419	553585409	/nfs/dbraw/zinc/58/54/09/553585409.db2.gz	CZEZTRQEHHPQMD-GACBQCINSA-N	2	0	524.666	3.625	40	0		KHABRP
CC(C)[NH+](CN1C(=O)N/C(=C/c2cccc(/C=C3\NC(=O)N(C[NH+](C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C	ZINC000017223142	553590998	/nfs/dbraw/zinc/59/09/98/553590998.db2.gz	CZEZTRQEHHPQMD-NQGGHMMCSA-N	2	0	524.666	3.625	40	0		KHABRP
O=C(NCCCCCCNC(=O)N1CC[NH+](C2CCCCC2)CC1)N1CC[NH+](C2CCCCC2)CC1	ZINC000019074975	553612486	/nfs/dbraw/zinc/61/24/86/553612486.db2.gz	QNTJYBSKLDXKJT-UHFFFAOYSA-N	2	0	504.764	3.867	40	0		KHABRP
Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@]4(O)[C@H](C2)[NH+](CC2CC2)CC[C@@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@]1(CC[N@H+]2CC1CC1)[C@@H]5O4	ZINC000028762995	561958528	/nfs/dbraw/zinc/95/85/28/561958528.db2.gz	APSUXPSYBJVPPS-SZZROTLHSA-N	2	0	661.799	3.824	40	0		KHABRP
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(=O)OC)[C@@H]1OC(C)=O)[C@@H]32	ZINC000095544286	553703386	/nfs/dbraw/zinc/70/33/86/553703386.db2.gz	JXLYSJRDGCGARV-NUBFIHFXSA-N	2	0	810.989	3.991	40	0	in-vitro	KHABRP
C[C@@H]1CCCC[NH+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[N@H+]3CCCC[C@@H]3C)cc2)cc1	ZINC000101210316	554678977	/nfs/dbraw/zinc/67/89/77/554678977.db2.gz	WQQVWGCGYSSNDT-FATVKVNYSA-N	2	0	560.757	3.748	40	0		KHABRP
C[C@H]1CCCC[NH+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[N@H+]3CCCC[C@@H]3C)cc2)cc1	ZINC000101210318	554679036	/nfs/dbraw/zinc/67/90/36/554679036.db2.gz	WQQVWGCGYSSNDT-ASDGIDEWSA-N	2	0	560.757	3.748	40	0		KHABRP
C[NH+]1CCN(P2(N3CC[NH+](C)CC3)=NC(C(Cl)(Cl)Cl)=NC(C(Cl)(Cl)Cl)=N2)CC1	ZINC000101409776	554763319	/nfs/dbraw/zinc/76/33/19/554763319.db2.gz	NEHVHLLFMOKSKD-UHFFFAOYSA-N	2	0	532.071	3.978	40	0		KHABRP
CC[C@]1(O)C[C@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2	ZINC000150399922	571477747	/nfs/dbraw/zinc/47/77/47/571477747.db2.gz	NQOBDFYRXCOLSX-OZZJYVGUSA-N	2	0	766.936	3.976	40	0		KHABRP
CC[C@@]1(O)C[C@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2	ZINC000150399927	571477780	/nfs/dbraw/zinc/47/77/80/571477780.db2.gz	NQOBDFYRXCOLSX-IFMLYEKPSA-N	2	0	766.936	3.976	40	0		KHABRP
CC[C@]1(O)C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2	ZINC000150399931	571477834	/nfs/dbraw/zinc/47/78/34/571477834.db2.gz	NQOBDFYRXCOLSX-CFVKESHGSA-N	2	0	766.936	3.976	40	0		KHABRP
CC[C@@]1(O)C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2	ZINC000150399935	571477793	/nfs/dbraw/zinc/47/77/93/571477793.db2.gz	NQOBDFYRXCOLSX-ZYRVIDRXSA-N	2	0	766.936	3.976	40	0		KHABRP
O=S(=O)(c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000150413253	571484817	/nfs/dbraw/zinc/48/48/17/571484817.db2.gz	WQLQQQVFFPPUOW-LQFQNGICSA-N	2	0	714.929	3.634	40	0		KHABRP
O=S(=O)(c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000150413257	571484713	/nfs/dbraw/zinc/48/47/13/571484713.db2.gz	WQLQQQVFFPPUOW-ZPGRZCPFSA-N	2	0	714.929	3.634	40	0		KHABRP
CC[NH+](CC)CCOC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1OCCOCCO2	ZINC000198077969	571566519	/nfs/dbraw/zinc/56/65/19/571566519.db2.gz	LCOSKUJODUYKME-UHFFFAOYSA-N	2	0	646.778	3.946	40	0		KHABRP
COCc1ccc(OC)c(C[N@@H+]2CCC[C@H](c3cc(N4CC[NH+](C)CC4)nc(-c4cccnc4)n3)C2)c1	ZINC000257328205	572318607	/nfs/dbraw/zinc/31/86/07/572318607.db2.gz	XEPNHYLQFGMYBX-DEOSSOPVSA-N	2	0	502.663	3.825	40	0		KHABRP
COCc1ccc(OC)c(C[N@@H+]2CCC[C@@H](c3cc(N4CC[NH+](C)CC4)nc(-c4cccnc4)n3)C2)c1	ZINC000257328206	572318687	/nfs/dbraw/zinc/31/86/87/572318687.db2.gz	XEPNHYLQFGMYBX-XMMPIXPASA-N	2	0	502.663	3.825	40	0		KHABRP
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(=O)OC)[C@@H]1OC(C)=O)[C@H]32	ZINC000257459694	572322506	/nfs/dbraw/zinc/32/25/06/572322506.db2.gz	JXLYSJRDGCGARV-AIOHJKLXSA-N	2	0	810.989	3.991	40	0	in-vitro	KHABRP
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(=O)OC)[C@@H]1OC(C)=O)[C@@H]32	ZINC000257459695	572322491	/nfs/dbraw/zinc/32/24/91/572322491.db2.gz	JXLYSJRDGCGARV-AZOYBWRZSA-N	2	0	810.989	3.991	40	0	in-vitro	KHABRP
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(=O)OC)[C@@H]1OC(C)=O)[C@H]32	ZINC000257459696	572322497	/nfs/dbraw/zinc/32/24/97/572322497.db2.gz	JXLYSJRDGCGARV-LANBUECVSA-N	2	0	810.989	3.991	40	0	in-vitro	KHABRP
CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@]34CC[N@H+](C[C@H]3O[C@H]31)[C@H]42)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CC[NH+]1[C@H]42	ZINC000257906202	572322570	/nfs/dbraw/zinc/32/25/70/572322570.db2.gz	QZRIMAMDGWAHPQ-ABDGNNESSA-N	2	0	794.902	3.997	40	0		KHABRP
CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@]34CC[N@H+](C[C@H]3O[C@H]31)[C@H]42)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@]34CC[NH+]1[C@H]42	ZINC000257906236	572322583	/nfs/dbraw/zinc/32/25/83/572322583.db2.gz	QZRIMAMDGWAHPQ-GMNDCMHISA-N	2	0	794.902	3.997	40	0		KHABRP
COc1cc(CN2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1	ZINC000585271576	1066300538	/nfs/dbraw/zinc/30/05/38/1066300538.db2.gz	GGLZVKZUXVDRGZ-HKBQPEDESA-N	2	0	522.734	3.565	40	0		KHABRP
COc1cc(CN2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1	ZINC000585271594	1066301620	/nfs/dbraw/zinc/30/16/20/1066301620.db2.gz	GGLZVKZUXVDRGZ-WJOKGBTCSA-N	2	0	522.734	3.565	40	0		KHABRP
COc1cc(C[NH2+][C@@H]2CCC[C@H]3[N@H+](C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)ccc1OCCN1CCOCC1	ZINC000585272131	1066306219	/nfs/dbraw/zinc/30/62/19/1066306219.db2.gz	JAYLYJNGEKCFOO-PUYDCDOVSA-N	2	0	523.718	3.861	40	0		KHABRP
COc1ccc(C[N@H+](C)C[C@@]2(O)CCN(Cc3ccc(OCC[NH+]4CCC(C)CC4)c(OC)c3)C2)cc1	ZINC000585273121	1066303275	/nfs/dbraw/zinc/30/32/75/1066303275.db2.gz	PJQFRENCXPXFRO-PMERELPUSA-N	2	0	511.707	3.883	40	0		KHABRP
COc1ccc(C[N@H+](C)C[C@]2(O)CCN(Cc3ccc(OCC[NH+]4CCC(C)CC4)c(OC)c3)C2)cc1	ZINC000585273138	1066303392	/nfs/dbraw/zinc/30/33/92/1066303392.db2.gz	PJQFRENCXPXFRO-SSEXGKCCSA-N	2	0	511.707	3.883	40	0		KHABRP
COc1cc(C[NH+]2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)ccc1OCCC[NH+](C)C	ZINC000585273933	1066305512	/nfs/dbraw/zinc/30/55/12/1066305512.db2.gz	TWODVYFUQOZTRA-LSYYVWMOSA-N	2	0	535.726	3.767	40	0		KHABRP