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(N=C(NCCc2c[nH]c[nH+]2)NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)n1	ZINC000014729870	524577600	/nfs/dbraw/zinc/57/76/00/524577600.db2.gz	JUNQJEQQZBJFMN-OAHLLOKOSA-N	1	2	460.498	1.628	40	30		JDEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)n1	ZINC000014729870	524577608	/nfs/dbraw/zinc/57/76/08/524577608.db2.gz	JUNQJEQQZBJFMN-OAHLLOKOSA-N	1	2	460.498	1.628	40	30		JDEBLO
Cc1cc(C=NNC(N)=[NH2+])c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	ZINC000033406768	569625970	/nfs/dbraw/zinc/62/59/70/569625970.db2.gz	HQPZYVLHQACOBB-MYYYXRDXSA-N	1	2	473.603	1.323	40	30		JDEBLO
C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)ON4C(=O)CCC4=O)cn1c32	ZINC000138786489	569866405	/nfs/dbraw/zinc/86/64/05/569866405.db2.gz	GWAXPOOAIKQGCV-LBPRGKRZSA-N	1	2	458.446	1.067	40	30		JDEBLO
CN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CC[NH+](C)CC2)C1=O	ZINC000100260669	569756546	/nfs/dbraw/zinc/75/65/46/569756546.db2.gz	UZZFEKWDEKFERG-QOCHGBHMSA-N	1	2	458.500	1.324	40	30		JDEBLO
Cc1cc(C)nc(NC(=NCCc2c[nH+]c[nH]2)NC(O)=CSc2nnnn2-c2ccccc2)n1	ZINC000014729884	524577430	/nfs/dbraw/zinc/57/74/30/524577430.db2.gz	VGVFOXFGJHPHIW-UHFFFAOYSA-N	1	2	477.558	1.711	40	30		JDEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502811	556437361	/nfs/dbraw/zinc/43/73/61/556437361.db2.gz	KPUGPCMXWKDMGK-PKNAGCDMSA-N	1	2	468.601	1.879	40	30		JDEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n1	ZINC000014729869	524576430	/nfs/dbraw/zinc/57/64/30/524576430.db2.gz	JUNQJEQQZBJFMN-HNNXBMFYSA-N	1	2	460.498	1.628	40	30		JDEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n1	ZINC000014729869	524576435	/nfs/dbraw/zinc/57/64/35/524576435.db2.gz	JUNQJEQQZBJFMN-HNNXBMFYSA-N	1	2	460.498	1.628	40	30		JDEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502817	522217629	/nfs/dbraw/zinc/21/76/29/522217629.db2.gz	KPUGPCMXWKDMGK-BEDPTPRDSA-N	1	2	468.601	1.879	40	30		JDEBLO
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)c(C[NH+]3CCOCC3)c2)n1	ZINC000022707648	522297238	/nfs/dbraw/zinc/29/72/38/522297238.db2.gz	VSCNVCKVBNESOK-FSJBWODESA-N	1	2	471.543	1.734	40	30		JDEBLO
COc1ccccc1N1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C#N)c3)[C@@H]2O)CC1	ZINC000012483956	524561390	/nfs/dbraw/zinc/56/13/90/524561390.db2.gz	KONIYMJNZOQGRF-ZSXJVMONSA-N	1	2	479.537	1.364	40	30	biogenic,in-vitro	JDEBLO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N[NH+]=Cc1ccc(N2CCOCC2)cc1	ZINC000009139129	527340038	/nfs/dbraw/zinc/34/00/38/527340038.db2.gz	DKTUDXDJCSXSRE-CJLVFECKSA-N	1	2	475.527	1.898	40	30		JDEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502813	556437353	/nfs/dbraw/zinc/43/73/53/556437353.db2.gz	KPUGPCMXWKDMGK-MYSGOMSKSA-N	1	2	468.601	1.879	40	30		JDEBLO
Cc1cc(C=NNC(N)=[NH2+])c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	ZINC000003232399	526094304	/nfs/dbraw/zinc/09/43/04/526094304.db2.gz	HQPZYVLHQACOBB-MFKUBSTISA-N	1	2	473.603	1.532	40	30		JDEBLO
CC(=O)Nc1ccc(S(=O)(=O)NC(=NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1	ZINC000018124927	556291550	/nfs/dbraw/zinc/29/15/50/556291550.db2.gz	UOOMMDPCGRNIKA-UHFFFAOYSA-N	1	2	456.532	1.764	40	30		JDEBLO
CC(=O)Nc1ccc(S(=O)(=O)NC(=NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1	ZINC000018124927	556291554	/nfs/dbraw/zinc/29/15/54/556291554.db2.gz	UOOMMDPCGRNIKA-UHFFFAOYSA-N	1	2	456.532	1.764	40	30		JDEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502815	556437451	/nfs/dbraw/zinc/43/74/51/556437451.db2.gz	KPUGPCMXWKDMGK-XNONZUHUSA-N	1	2	468.601	1.879	40	30		JDEBLO
CC(C)c1ccc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCC[NH+]2CCOCC2)C[C@@H](O)[C@@H]3O)cc1	ZINC000020504132	519834310	/nfs/dbraw/zinc/83/43/10/519834310.db2.gz	IGUNCKSEFDEDGU-HGJUEJDCSA-N	1	2	462.616	1.061	40	30	biogenic,in-vitro	JDEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)CCN2C(=O)c3ccccc3C2=O)n1	ZINC000014729871	524576221	/nfs/dbraw/zinc/57/62/21/524576221.db2.gz	YCDQYNQMPCCWOB-UHFFFAOYSA-N	1	2	460.498	1.630	40	30		JDEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)CCN2C(=O)c3ccccc3C2=O)n1	ZINC000014729871	524576227	/nfs/dbraw/zinc/57/62/27/524576227.db2.gz	YCDQYNQMPCCWOB-UHFFFAOYSA-N	1	2	460.498	1.630	40	30		JDEBLO
CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1	ZINC000059523032	569606607	/nfs/dbraw/zinc/60/66/07/569606607.db2.gz	OEWONRKEKICFKL-CJLVFECKSA-N	1	2	476.559	1.405	40	30		JDEBLO