smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNC(N)=[NH2+])n(C)c4)n(C)c3)n(C)c2)n(C)c1	ZINC000003979512	561692283	/nfs/dbraw/zinc/69/22/83/561692283.db2.gz	RXOVOXFAAGIKDQ-UHFFFAOYSA-N	1	0	723.593	1.857	10	0	investigational	KDAERO
Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2NC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)C3(C)C)CC1	ZINC000004475248	560198483	/nfs/dbraw/zinc/19/84/83/560198483.db2.gz	MWIASLNTAGRGGA-KNZHSQOXSA-N	1	0	554.779	1.520	10	0	in-vitro	KDAERO
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)NC1CCCCC1	ZINC000005413519	291725720	/nfs/dbraw/zinc/72/57/20/291725720.db2.gz	UDUULUODMMRUDU-JWQCQUIFSA-N	1	0	551.692	1.235	10	0	biogenic	KDAERO
Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@@H]2NC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)C3(C)C)CC1	ZINC000006199057	552570437	/nfs/dbraw/zinc/57/04/37/552570437.db2.gz	MWIASLNTAGRGGA-NTPMPWFXSA-N	1	0	554.779	1.520	10	0	in-vivo	KDAERO
C[C@@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CC[NH+](C)C)CS[C@@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12	ZINC000009163585	553215673	/nfs/dbraw/zinc/21/56/73/553215673.db2.gz	VVFDMWZLBPUKTD-ZFUCPZCZSA-N	1	0	695.850	1.637	10	0	in-man	KDAERO
CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)[NH3+])C[C@]2(Cc2ccccc2)C1=O	ZINC000011678025	561709782	/nfs/dbraw/zinc/70/97/82/561709782.db2.gz	KVLLHLWBPNCVNR-DFHRPNOPSA-N	1	0	505.619	1.715	10	0		KDAERO
CN1N=C2CCN(C(=O)[C@H](COCc3ccccc3)NC(=O)C(C)(C)[NH3+])C[C@]2(Cc2ccccc2)C1=O	ZINC000011678032	553340114	/nfs/dbraw/zinc/34/01/14/553340114.db2.gz	KVLLHLWBPNCVNR-DWACAAAGSA-N	1	0	505.619	1.715	10	0		KDAERO
CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC1	ZINC000012482835	553376076	/nfs/dbraw/zinc/37/60/76/553376076.db2.gz	VDFSWSMMBZHWRO-ZEQRLZLVSA-N	1	0	508.667	1.846	10	0	biogenic	KDAERO
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1c[nH+]c(N)[nH]1)=NO2	ZINC000013308563	561711662	/nfs/dbraw/zinc/71/16/62/561711662.db2.gz	ZSZRBAQVYFYMTR-XJKSGUPXSA-N	1	0	505.167	1.462	10	0	in-vitro	KDAERO
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000013543415	553469745	/nfs/dbraw/zinc/46/97/45/553469745.db2.gz	NAFSUWKRVMKNEQ-VXKWHMMOSA-N	1	0	520.590	1.535	10	0		KDAERO
C[N@@H+](Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014881228	553521066	/nfs/dbraw/zinc/52/10/66/553521066.db2.gz	BTDAFPWSNVHOIR-NRFANRHFSA-N	1	0	504.628	1.921	10	0		KDAERO
C[N@@H+](Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014881230	553520989	/nfs/dbraw/zinc/52/09/89/553520989.db2.gz	BTDAFPWSNVHOIR-OAQYLSRUSA-N	1	0	504.628	1.921	10	0		KDAERO
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000014951622	561746233	/nfs/dbraw/zinc/74/62/33/561746233.db2.gz	XIJHWXXXIMEHKW-LAJGZZDBSA-N	1	0	571.678	1.193	10	0		KDAERO
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000014951646	561746259	/nfs/dbraw/zinc/74/62/59/561746259.db2.gz	ZEXLJFNSKAHNFH-ZVVXMFRTSA-N	1	0	610.715	1.675	10	0		KDAERO
CC(C)n1c2ccccc2cc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C[C@@H](O)CN(C)S(C)(=O)=O)c1=O	ZINC000015821733	553536773	/nfs/dbraw/zinc/53/67/73/553536773.db2.gz	HXLOHDZQBKCUCR-VTHDOGFWSA-N	1	0	504.653	1.560	10	0	in-man	KDAERO
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CC[NH+](C)CC1)OCCO3	ZINC000022010625	561758917	/nfs/dbraw/zinc/75/89/17/561758917.db2.gz	RVFGKBWWUQOIOU-NDEPHWFRSA-N	1	0	518.570	1.598	10	0	investigational	KDAERO
CC(C)(C)NC(=O)[C@@H]1C[NH2+]CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	ZINC000027092909	553825367	/nfs/dbraw/zinc/82/53/67/553825367.db2.gz	MKMGKCALCCOODL-XXEBQWMLSA-N	1	0	522.690	1.559	10	0	in-vitro	KDAERO
Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027184002	561842079	/nfs/dbraw/zinc/84/20/79/561842079.db2.gz	PJAMNQXPYIKTPE-KRCBVYEFSA-N	1	0	599.732	1.810	10	0	in-vivo	KDAERO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C[C@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)C(=O)N12	ZINC000028973477	561986174	/nfs/dbraw/zinc/98/61/74/561986174.db2.gz	XWMMZDZUHSYSPU-JKXDSESCSA-N	1	0	549.672	1.885	10	0		KDAERO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)C(=O)N12	ZINC000028973481	561986199	/nfs/dbraw/zinc/98/61/99/561986199.db2.gz	XWMMZDZUHSYSPU-ZADNKJPOSA-N	1	0	549.672	1.885	10	0		KDAERO
O=C(NCC[NH+]1CCCCC1)c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCC(c2ccccc2)c2ccccc2)n1	ZINC000029127007	561999407	/nfs/dbraw/zinc/99/94/07/561999407.db2.gz	ZNUJAZSDJXSBIG-YVIFWTNJSA-N	1	0	601.708	1.898	10	0		KDAERO
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC	ZINC000029127145	561999540	/nfs/dbraw/zinc/99/95/40/561999540.db2.gz	WJSWZPCMRIBLLU-NYFYMHEBSA-N	1	0	598.855	1.526	10	0		KDAERO
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	ZINC000049772019	562678550	/nfs/dbraw/zinc/67/85/50/562678550.db2.gz	QCOGLDHTESFSPY-BFLUDPMCSA-N	1	0	707.773	1.694	10	0		KDAERO
CC[N@@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000049833005	562687386	/nfs/dbraw/zinc/68/73/86/562687386.db2.gz	GFWYSOWSJXKFFQ-IPVNYRSLSA-N	1	0	668.784	1.381	10	0	in-vitro	KDAERO
CC[N@@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000049841263	562688196	/nfs/dbraw/zinc/68/81/96/562688196.db2.gz	KFXVNXQXPRPLQA-JEUORDJTSA-N	1	0	668.784	1.789	10	0	in-vitro	KDAERO
CC[N@@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6C(=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000049899416	562693079	/nfs/dbraw/zinc/69/30/79/562693079.db2.gz	VBFGMIUWGBSAGV-OZALCXTISA-N	1	0	666.768	1.589	10	0	in-vitro	KDAERO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)C(=O)N12	ZINC000056871298	554350997	/nfs/dbraw/zinc/35/09/97/554350997.db2.gz	NESVMZOPWPCFAU-ZPRCMDFASA-N	1	0	547.656	1.794	10	0	in-vitro	KDAERO
CC(C)C[C@H]1C(=O)N2[C@@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131384	553642888	/nfs/dbraw/zinc/64/28/88/553642888.db2.gz	BFLHMXBCIVJINI-WKDFZMPQSA-N	1	0	593.725	1.839	10	0	in-vitro	KDAERO
CC(C)C[C@H]1C(=O)N2[C@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131385	553642785	/nfs/dbraw/zinc/64/27/85/553642785.db2.gz	BFLHMXBCIVJINI-BAUPUHMQSA-N	1	0	593.725	1.839	10	0	in-vitro	KDAERO
CC(C)C[C@H]1C(=O)N2[C@@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131386	553642811	/nfs/dbraw/zinc/64/28/11/553642811.db2.gz	BFLHMXBCIVJINI-QBZOEVCQSA-N	1	0	593.725	1.839	10	0	in-vitro	KDAERO
CC(C)C[C@H]1C(=O)N2[C@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131387	553642898	/nfs/dbraw/zinc/64/28/98/553642898.db2.gz	BFLHMXBCIVJINI-CRKXCDINSA-N	1	0	593.725	1.839	10	0	in-vitro	KDAERO
O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(NC(CO)CO)cc1CNCC2=O)NCc1ccccc1	ZINC000077261659	553655253	/nfs/dbraw/zinc/65/52/53/553655253.db2.gz	NQXHQVQNKCBEFK-GOTSBHOMSA-N	1	0	524.662	1.885	10	0		KDAERO
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H](C[NH3+])C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077291464	553659089	/nfs/dbraw/zinc/65/90/89/553659089.db2.gz	MSNVVCQTMAJWRD-SWHDHMNDSA-N	1	0	551.589	1.496	10	0	in-vitro	KDAERO
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@H](C[NH3+])C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077291467	553659047	/nfs/dbraw/zinc/65/90/47/553659047.db2.gz	MSNVVCQTMAJWRD-IKCYPONRSA-N	1	0	551.589	1.496	10	0	in-vitro	KDAERO
COC(=O)[C@H]1O[C@@H]([n+]2cccc([C@@H]3CCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077303480	553661975	/nfs/dbraw/zinc/66/19/75/553661975.db2.gz	LEWAVXIXXUCGST-FMWSTDPOSA-N	1	0	565.596	1.912	10	0	in-vitro	KDAERO
COC(=O)[C@H]1O[C@@H]([n+]2cccc([C@H]3CCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077303486	553662038	/nfs/dbraw/zinc/66/20/38/553662038.db2.gz	LEWAVXIXXUCGST-ZIKOEFHUSA-N	1	0	565.596	1.912	10	0	in-vitro	KDAERO
C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O	ZINC000097971600	553962608	/nfs/dbraw/zinc/96/26/08/553962608.db2.gz	DHQFYEJMFMYGCV-RCVAUIKRSA-N	1	0	591.786	1.711	10	0		KDAERO
CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c1=O	ZINC000100464335	562807135	/nfs/dbraw/zinc/80/71/35/562807135.db2.gz	ABRIRNSRFVVIJK-KIHHCIJBSA-N	1	0	559.733	1.246	10	0		KDAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000114583264	562828347	/nfs/dbraw/zinc/82/83/47/562828347.db2.gz	XCGSFFUVFURLIX-PZBACHEASA-N	1	0	581.673	1.991	10	0		KDAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000140461690	562833087	/nfs/dbraw/zinc/83/30/87/562833087.db2.gz	XCGSFFUVFURLIX-CQVSQEAVSA-N	1	0	581.673	1.991	10	0	in-vitro	KDAERO
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000150340185	571457743	/nfs/dbraw/zinc/45/77/43/571457743.db2.gz	SICITCLFXRGKJW-IIZANFQQSA-N	1	0	652.837	1.654	10	0		KDAERO
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000150340204	571457731	/nfs/dbraw/zinc/45/77/31/571457731.db2.gz	XBXACJKRWWOWLI-PZBSVLGOSA-N	1	0	751.955	1.367	10	0		KDAERO
Cc1cc(=O)oc2cc(NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12	ZINC000150340529	571457824	/nfs/dbraw/zinc/45/78/24/571457824.db2.gz	UJBADKZGUTUILD-UIOOFZCWSA-N	1	0	692.774	1.361	10	0		KDAERO
CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(C)C)C(=O)[O-]	ZINC000150383277	562843373	/nfs/dbraw/zinc/84/33/73/562843373.db2.gz	VQBTUIJFUPRJOH-RSQZODEZSA-N	1	0	857.113	1.786	10	0		KDAERO
NC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCC[NH3+])NC(=O)/C=C/C(=O)N1	ZINC000230523671	572187078	/nfs/dbraw/zinc/18/70/78/572187078.db2.gz	BHZABWWULWHRIY-JAXGQCOVSA-N	1	0	757.933	1.840	10	0	in-vitro	KDAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248066686	572253134	/nfs/dbraw/zinc/25/31/34/572253134.db2.gz	XCGSFFUVFURLIX-ISZDLKGVSA-N	1	0	581.673	1.991	10	0		KDAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248066695	572253090	/nfs/dbraw/zinc/25/30/90/572253090.db2.gz	XCGSFFUVFURLIX-SWWUCEMWSA-N	1	0	581.673	1.991	10	0	in-vitro	KDAERO