smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCNC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	ZINC000013493036	561716516	/nfs/dbraw/zinc/71/65/16/561716516.db2.gz	PWTJPGJJVDQPIK-CTZUUEIXSA-N	1	3	512.654	3.882	1	30		KHEFHO
C=CCNc1nc(NCC=C)nc(NC[C@H](O)CN2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000026499147	561795070	/nfs/dbraw/zinc/79/50/70/561795070.db2.gz	CMORLUQTVRPOCX-MHZLTWQESA-N	1	3	568.770	3.825	1	30		KHEFHO
C=CCNc1nc(NCC=C)nc(NC[C@@H](O)CN2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000026499150	561795058	/nfs/dbraw/zinc/79/50/58/561795058.db2.gz	CMORLUQTVRPOCX-HHHXNRCGSA-N	1	3	568.770	3.825	1	30		KHEFHO
C=CCNc1nc(NCC=C)nc(NC[C@H](O)CN2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000026503856	561796170	/nfs/dbraw/zinc/79/61/70/561796170.db2.gz	GQRYQSQEKSDWAW-SANMLTNESA-N	1	3	554.743	3.782	1	30		KHEFHO
C=CCNc1nc(NCC=C)nc(NC[C@@H](O)CN2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000026503860	561796153	/nfs/dbraw/zinc/79/61/53/561796153.db2.gz	GQRYQSQEKSDWAW-AREMUKBSSA-N	1	3	554.743	3.782	1	30		KHEFHO
O=C1N(CC#CCN2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#CC[NH+]1CCCCC1	ZINC000027890458	561889813	/nfs/dbraw/zinc/88/98/13/561889813.db2.gz	DDKJLKRJQBXZPX-NWJWHWDBSA-N	1	3	596.816	3.647	1	30		KHEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4ccccc4O)CC3)NC#N)c2)C1C(=O)OC	ZINC000028462941	561925658	/nfs/dbraw/zinc/92/56/58/561925658.db2.gz	GMDZWVSPRKANSZ-IQKFOVTFSA-N	1	3	601.708	3.910	1	30	in-vivo	KHEFHO
COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=[NH2+])NCCCNc3nc4nc[nH]c4c(N)n3)c2c1	ZINC000029486462	562028334	/nfs/dbraw/zinc/02/83/34/562028334.db2.gz	RVKNWKZYVPWHOF-UHFFFAOYSA-N	1	3	562.082	3.897	1	30		KHEFHO
COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=[NH2+])NCCCn3cnc4c3nc(N)nc4N)c2c1	ZINC000029544153	562029364	/nfs/dbraw/zinc/02/93/64/562029364.db2.gz	TVLFGJXVTJSOER-UHFFFAOYSA-N	1	3	562.082	3.541	1	30		KHEFHO
COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=[NH2+])NCCCNc3nc(N)nc4nc[nH]c43)c2c1	ZINC000029544156	562029384	/nfs/dbraw/zinc/02/93/84/562029384.db2.gz	YHFMOKUVLYCCOO-UHFFFAOYSA-N	1	3	562.082	3.849	1	30		KHEFHO
NC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@@H](N)CCCC[NH+]=C(N1CCCC1)N1CCCC1	ZINC000071340587	562719756	/nfs/dbraw/zinc/71/97/56/562719756.db2.gz	KPQAUMMHABGTAS-AHWVRZQESA-N	1	3	634.807	3.785	1	30		KHEFHO
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	ZINC000072110489	562721810	/nfs/dbraw/zinc/72/18/10/562721810.db2.gz	UBUQXETZFPVEOF-PJCSJZMLSA-N	1	3	594.834	3.822	1	30		KHEFHO
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	ZINC000072110490	562721815	/nfs/dbraw/zinc/72/18/15/562721815.db2.gz	UBUQXETZFPVEOF-GFMBDFPKSA-N	1	3	594.834	3.822	1	30		KHEFHO
CC[NH2+]CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	ZINC000072110497	562721806	/nfs/dbraw/zinc/72/18/06/562721806.db2.gz	SXCHHKXNWAQYAU-PJCSJZMLSA-N	1	3	594.834	3.870	1	30		KHEFHO
CC[NH2+]CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	ZINC000072110498	562721821	/nfs/dbraw/zinc/72/18/21/562721821.db2.gz	SXCHHKXNWAQYAU-GFMBDFPKSA-N	1	3	594.834	3.870	1	30		KHEFHO
C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@@H]3C#CC[C@H]4C[C@](C)(CC5(CCCC5)N4)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@@H](CO)C3)CC[N@@H+]12	ZINC000085488002	565123925	/nfs/dbraw/zinc/12/39/25/565123925.db2.gz	GVRCKMPUQRDGMC-CHYBAPFTSA-N	1	3	601.873	3.811	1	30	biogenic,in-vitro	KHEFHO
C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@@H]3C#CC[C@H]4C[C@](C)(CC5(CCCC5)N4)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@@H](CO)C3)CC[N@H+]12	ZINC000085488002	565123918	/nfs/dbraw/zinc/12/39/18/565123918.db2.gz	GVRCKMPUQRDGMC-CHYBAPFTSA-N	1	3	601.873	3.811	1	30	biogenic,in-vitro	KHEFHO
CNCOc1c2cc3c4c1O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626430	565160224	/nfs/dbraw/zinc/16/02/24/565160224.db2.gz	RGTSSLJTJPODFX-LZVJHXFGSA-N	1	3	676.855	3.836	1	30	biogenic,in-vitro	KHEFHO
COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCC1)O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2	ZINC000085626456	565160250	/nfs/dbraw/zinc/16/02/50/565160250.db2.gz	JAJZKZJFNPJDRD-ZJGNUBHGSA-N	1	3	690.882	3.882	1	30	biogenic,in-vitro	KHEFHO
CNCOc1c2cc(c3c1OC[C@H](C[C@@H]1CC[NH+]=C(NCC(C)C)N1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626489	291811274	/nfs/dbraw/zinc/81/12/74/291811274.db2.gz	LAYKTDBOWARRIE-SHFQUTHWSA-N	1	3	646.829	3.654	1	30	biogenic,in-vitro	KHEFHO
COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCCC1)OC[C@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CC2	ZINC000085626575	565160207	/nfs/dbraw/zinc/16/02/07/565160207.db2.gz	HJHADDZBJQCTRS-RNWIMVQKSA-N	1	3	632.802	3.667	1	30	biogenic,in-vitro	KHEFHO
COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNCCCc1ccccc1)OC[C@@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CC2	ZINC000085626590	565160055	/nfs/dbraw/zinc/16/00/55/565160055.db2.gz	WPSHEENKHBPQIL-QVWWMRLHSA-N	1	3	668.835	3.967	1	30	biogenic,in-vitro	KHEFHO
CCCCCCNCOc1c2cc(c3c1OC[C@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626603	565160035	/nfs/dbraw/zinc/16/00/35/565160035.db2.gz	DENDHXQTXSPCFT-FUFSCUOVSA-N	1	3	634.818	3.915	1	30	biogenic,in-vitro	KHEFHO
NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCC[NH2+]5)cc4)c3)nn2CCCN2CCSCC2)C1	ZINC000095595855	562776811	/nfs/dbraw/zinc/77/68/11/562776811.db2.gz	UCEUFNZZNLVGCO-NDEPHWFRSA-N	1	3	646.261	3.961	1	30		KHEFHO
C[NH+](C)CCCNc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000096176226	562792253	/nfs/dbraw/zinc/79/22/53/562792253.db2.gz	ADKXNADLYBTMER-UHFFFAOYSA-N	1	3	529.591	3.868	1	30		KHEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4ccccc4O)CC3)NC#N)c2)C1C(=O)OC	ZINC000100058484	562806504	/nfs/dbraw/zinc/80/65/04/562806504.db2.gz	GMDZWVSPRKANSZ-SLPYKNDMSA-N	1	3	601.708	3.910	1	30	in-vivo	KHEFHO
O=C1C=C(NCCC[NH2+]Cc2cc3ccccc3o2)C(=O)C=C1NCCCNCc1cc2ccccc2o1	ZINC000101412756	562810608	/nfs/dbraw/zinc/81/06/08/562810608.db2.gz	OWYKGTIBTVFDHN-UHFFFAOYSA-N	1	3	512.610	3.937	1	30		KHEFHO
O=C1C=C(NCCC[NH2+]Cc2nc3ccccc3s2)C(=O)C=C1NCCCNCc1nc2ccccc2s1	ZINC000101412766	562810595	/nfs/dbraw/zinc/81/05/95/562810595.db2.gz	BSPUDLZJTPHIOC-UHFFFAOYSA-N	1	3	546.722	3.664	1	30		KHEFHO
COc1cc(CC[NH2+][C@@H](C)c2ccc(N3CCNCC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	ZINC000140093566	562832856	/nfs/dbraw/zinc/83/28/56/562832856.db2.gz	UFNKCSXYVGPOEY-SFHVURJKSA-N	1	3	535.052	3.957	1	30		KHEFHO
CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C5CC[NH+](C)CC5)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000167324553	562850696	/nfs/dbraw/zinc/85/06/96/562850696.db2.gz	TTWYGQNNRZQORN-UHFFFAOYSA-N	1	3	610.782	3.539	1	30		KHEFHO
C=CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CCN2CC=C[C@](CC)([C@H]23)[C@H]1O	ZINC000169327189	562858038	/nfs/dbraw/zinc/85/80/38/562858038.db2.gz	LKGSOELOIGOROV-XQKSVPLYSA-N	1	3	794.006	3.549	1	30		KHEFHO
C=CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CCN2CC=C[C@](CC)([C@H]23)[C@H]1O	ZINC000169327189	562858037	/nfs/dbraw/zinc/85/80/37/562858037.db2.gz	LKGSOELOIGOROV-XQKSVPLYSA-N	1	3	794.006	3.549	1	30		KHEFHO
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@@H+](C)C/C=C/C(C)=C/[C@@H]1CO	ZINC000473145116	562901297	/nfs/dbraw/zinc/90/12/97/562901297.db2.gz	KAJXXKMESXVRMQ-JGLHLYAESA-N	1	3	580.807	3.576	1	30		KHEFHO
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@H+](C)C/C=C/C(C)=C/[C@@H]1CO	ZINC000473145116	562901296	/nfs/dbraw/zinc/90/12/96/562901296.db2.gz	KAJXXKMESXVRMQ-JGLHLYAESA-N	1	3	580.807	3.576	1	30		KHEFHO
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C[N@@H+](C)CC/C(C)=C/[C@@H]1CO	ZINC000473145359	562901281	/nfs/dbraw/zinc/90/12/81/562901281.db2.gz	QCOSFKMTYFHMTN-AIKIETNRSA-N	1	3	582.823	3.657	1	30		KHEFHO
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C[N@H+](C)CC/C(C)=C/[C@@H]1CO	ZINC000473145359	562901280	/nfs/dbraw/zinc/90/12/80/562901280.db2.gz	QCOSFKMTYFHMTN-AIKIETNRSA-N	1	3	582.823	3.657	1	30		KHEFHO
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@@H+](C)CCC/C(C)=C/[C@@H]1CO	ZINC000473145361	562901311	/nfs/dbraw/zinc/90/13/11/562901311.db2.gz	QTTDBGOULHYLDX-HIQQEOCASA-N	1	3	582.823	3.800	1	30		KHEFHO
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@H+](C)CCC/C(C)=C/[C@@H]1CO	ZINC000473145361	562901310	/nfs/dbraw/zinc/90/13/10/562901310.db2.gz	QTTDBGOULHYLDX-HIQQEOCASA-N	1	3	582.823	3.800	1	30		KHEFHO
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)C(=O)N[C@H](C#N)CCCC[NH3+]	ZINC000653700707	562907382	/nfs/dbraw/zinc/90/73/82/562907382.db2.gz	JHRTYGAJJPZCBY-LOWOSHSCSA-N	1	3	600.764	3.778	1	30		KHEFHO