smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cc[nH+]c3)cc2)c1	ZINC000004147883	291748294	/nfs/dbraw/zinc/74/82/94/291748294.db2.gz	IWQIZYZWKMUZKZ-FNAHDJPLSA-N	1	2	515.559	2.217	40	30	biogenic,in-vitro	KEEBLO
N#Cc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCC[NH+]4CCOCC4)cc3)C2)c1	ZINC000015672272	291748299	/nfs/dbraw/zinc/74/82/99/291748299.db2.gz	HFVHUXPZOKAJRC-JWQCQUIFSA-N	1	2	507.591	2.056	40	30	biogenic,in-vitro	KEEBLO
C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCC[NH+]1CCOCC1	ZINC000020504829	291732108	/nfs/dbraw/zinc/73/21/08/291732108.db2.gz	IVMLHFJTDLPURJ-BTMGPYGNSA-N	1	2	536.695	2.132	40	30	biogenic,in-vitro	KEEBLO
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000022801843	553751168	/nfs/dbraw/zinc/75/11/68/553751168.db2.gz	BKFYIZLRTHFTNH-DPZCDSNDSA-N	1	2	516.679	2.102	40	30		KEEBLO
N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C/c2cccc(Cl)c2Cl)c(=O)n1-c1ccc(F)cc1	ZINC000097981761	553996946	/nfs/dbraw/zinc/99/69/46/553996946.db2.gz	OBLDEYGWLAEQMU-DLHBZIMTSA-N	1	2	547.439	2.296	40	30		KEEBLO
N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(Cl)cc1	ZINC000097981768	553997030	/nfs/dbraw/zinc/99/70/30/553997030.db2.gz	WBMGYBHOVQWDME-DZLBOJMASA-N	1	2	561.010	2.105	40	30		KEEBLO
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1	ZINC000100421757	554385672	/nfs/dbraw/zinc/38/56/72/554385672.db2.gz	PNHZVOHPFXJNPA-MFKUBSTISA-N	1	2	545.578	2.435	40	30		KEEBLO
N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1-c1ccccc1F	ZINC000102962945	555179227	/nfs/dbraw/zinc/17/92/27/555179227.db2.gz	SRCQNZHRIBSPDF-WPEHYEBFSA-N	1	2	546.546	2.008	40	30		KEEBLO
N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1-c1ccccc1F	ZINC000102962946	555179169	/nfs/dbraw/zinc/17/91/69/555179169.db2.gz	SRCQNZHRIBSPDF-MZGRUVDNSA-N	1	2	546.546	2.008	40	30		KEEBLO
N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(Cl)cc1	ZINC000102963609	555179520	/nfs/dbraw/zinc/17/95/20/555179520.db2.gz	WBMGYBHOVQWDME-HQTVGPENSA-N	1	2	561.010	2.105	40	30		KEEBLO
N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C\c2cccc(Cl)c2Cl)c(=O)n1-c1ccc(F)cc1	ZINC000102963686	555179586	/nfs/dbraw/zinc/17/95/86/555179586.db2.gz	OBLDEYGWLAEQMU-GBJZVLQGSA-N	1	2	547.439	2.296	40	30		KEEBLO
Cc1ccc(C)c(-n2c(=O)/c(=C\c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)NCC[NH+]2CCOCC2)c1	ZINC000102963929	555179780	/nfs/dbraw/zinc/17/97/80/555179780.db2.gz	PJDRKQFAHDZHEH-HVVAQQKNSA-N	1	2	554.619	2.069	40	30		KEEBLO
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]c[nH+]1	ZINC000118920822	571445953	/nfs/dbraw/zinc/44/59/53/571445953.db2.gz	HMUZKWHPGFTJTQ-BONFRUADSA-N	1	2	555.672	2.195	40	30		KEEBLO
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH+]c[nH]1	ZINC000118920822	571445952	/nfs/dbraw/zinc/44/59/52/571445952.db2.gz	HMUZKWHPGFTJTQ-BONFRUADSA-N	1	2	555.672	2.195	40	30		KEEBLO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118923796	571446867	/nfs/dbraw/zinc/44/68/67/571446867.db2.gz	BKFYIZLRTHFTNH-XOBKVNEOSA-N	1	2	516.679	2.102	40	30		KEEBLO
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118925456	571447062	/nfs/dbraw/zinc/44/70/62/571447062.db2.gz	BKFYIZLRTHFTNH-AUJBCUMJSA-N	1	2	516.679	2.102	40	30		KEEBLO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCN3CCOCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118925459	571447016	/nfs/dbraw/zinc/44/70/16/571447016.db2.gz	BKFYIZLRTHFTNH-DRILXGGJSA-N	1	2	516.679	2.102	40	30		KEEBLO
O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(CCO)CC2)c1	ZINC000163527820	571536539	/nfs/dbraw/zinc/53/65/39/571536539.db2.gz	ONOAEFZBRSFJNA-UZWMFBFFSA-N	1	2	696.743	2.299	40	30		KEEBLO
N#Cc1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253397944	572284321	/nfs/dbraw/zinc/28/43/21/572284321.db2.gz	GHCLUXLKSOXPNM-CLWAWUJFSA-N	1	2	615.731	2.243	40	30		KEEBLO
N#Cc1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253397944	572284320	/nfs/dbraw/zinc/28/43/20/572284320.db2.gz	GHCLUXLKSOXPNM-CLWAWUJFSA-N	1	2	615.731	2.243	40	30		KEEBLO
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@@H+](Cc5ccc(C#N)cc5)CCN4C3=O)O2)cn1	ZINC000253398826	572284523	/nfs/dbraw/zinc/28/45/23/572284523.db2.gz	HPGYEFAXAAKVJT-UTDCNRKPSA-N	1	2	584.677	2.093	40	30		KEEBLO
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@H+](Cc5ccc(C#N)cc5)CCN4C3=O)O2)cn1	ZINC000253398826	572284521	/nfs/dbraw/zinc/28/45/21/572284521.db2.gz	HPGYEFAXAAKVJT-UTDCNRKPSA-N	1	2	584.677	2.093	40	30		KEEBLO
COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@@H+](Cc5ccc(C#N)cc5)C[C@H]4C(=O)NC[C@H]2O3)nn1	ZINC000253401822	572285379	/nfs/dbraw/zinc/28/53/79/572285379.db2.gz	NNMHAJIULDLHJE-RKDXIHMYSA-N	1	2	599.692	2.310	40	30		KEEBLO
COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@H+](Cc5ccc(C#N)cc5)C[C@H]4C(=O)NC[C@H]2O3)nn1	ZINC000253401822	572285378	/nfs/dbraw/zinc/28/53/78/572285378.db2.gz	NNMHAJIULDLHJE-RKDXIHMYSA-N	1	2	599.692	2.310	40	30		KEEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257198597	572305981	/nfs/dbraw/zinc/30/59/81/572305981.db2.gz	DCUGDHFMGSIDFG-JAPZOPLRSA-N	1	2	591.742	2.298	40	30		KEEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257198598	572305945	/nfs/dbraw/zinc/30/59/45/572305945.db2.gz	DCUGDHFMGSIDFG-PRQSENOVSA-N	1	2	591.742	2.298	40	30		KEEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257198599	572305951	/nfs/dbraw/zinc/30/59/51/572305951.db2.gz	DCUGDHFMGSIDFG-SJMIPAIQSA-N	1	2	591.742	2.298	40	30		KEEBLO
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	ZINC000257198600	572305997	/nfs/dbraw/zinc/30/59/97/572305997.db2.gz	DCUGDHFMGSIDFG-WHBJILOSSA-N	1	2	591.742	2.298	40	30		KEEBLO