smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H](CC1CCN(C(N)=[NH2+])CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O	ZINC000003974886	561691960	/nfs/dbraw/zinc/69/19/60/561691960.db2.gz	SMLULJWBGIOVOA-MZKRTTBSSA-N	1	3	623.737	-1.835	1	0		KAAFHO
COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H](CC1CCN(C(N)=[NH2+])CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O	ZINC000014128122	561736784	/nfs/dbraw/zinc/73/67/84/561736784.db2.gz	SMLULJWBGIOVOA-MIZPHKNDSA-N	1	3	623.737	-1.835	1	0		KAAFHO
CC(C)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000026655992	561809373	/nfs/dbraw/zinc/80/93/73/561809373.db2.gz	YLPZANPMOPDJDU-ATIWLJMLSA-N	1	3	515.656	-1.709	1	0		KAAFHO
NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000026835616	561824235	/nfs/dbraw/zinc/82/42/35/561824235.db2.gz	RASUBDLWSCTFIW-VJANTYMQSA-N	1	3	516.607	-2.180	1	0		KAAFHO
NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1	ZINC000026835616	561824233	/nfs/dbraw/zinc/82/42/33/561824233.db2.gz	RASUBDLWSCTFIW-VJANTYMQSA-N	1	3	516.607	-2.180	1	0		KAAFHO
NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1	ZINC000026835616	561824231	/nfs/dbraw/zinc/82/42/31/561824231.db2.gz	RASUBDLWSCTFIW-VJANTYMQSA-N	1	3	516.607	-2.180	1	0		KAAFHO
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O	ZINC000027652002	561876694	/nfs/dbraw/zinc/87/66/94/561876694.db2.gz	MRXXHRTVXCNCKC-KIHHCIJBSA-N	1	3	636.718	-2.132	1	0		KAAFHO
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O	ZINC000027652002	561876693	/nfs/dbraw/zinc/87/66/93/561876693.db2.gz	MRXXHRTVXCNCKC-KIHHCIJBSA-N	1	3	636.718	-2.132	1	0		KAAFHO
COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H](C[C@@H]1CCCN(C(N)=[NH2+])C1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O	ZINC000027869014	561888128	/nfs/dbraw/zinc/88/81/28/561888128.db2.gz	CWBPPDBIZLIFDM-XATUQGEJSA-N	1	3	623.737	-1.835	1	0		KAAFHO
NC(=O)C[C@@H]1NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCNC(=O)CC[C@@H](C(=O)[O-])NC1=O	ZINC000028107533	561902665	/nfs/dbraw/zinc/90/26/65/561902665.db2.gz	HJONSQLIFGKXNA-KNJMJIDISA-N	1	3	627.744	-3.449	1	0		KAAFHO
Cc1ccc(CC[NH2+]C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)cc1	ZINC000028225383	561907860	/nfs/dbraw/zinc/90/78/60/561907860.db2.gz	LQMBTPMMEZDXGL-XTIJIIPQSA-N	1	3	506.556	-1.884	1	0		KAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCc2cccc(C(F)(F)F)c2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028225813	561908077	/nfs/dbraw/zinc/90/80/77/561908077.db2.gz	QOFWENVYNYUISB-UDHQNBHYSA-N	1	3	560.526	-1.173	1	0		KAAFHO
CC[NH+](CC)CCN1CCN(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)CC1	ZINC000028225830	561908072	/nfs/dbraw/zinc/90/80/72/561908072.db2.gz	ZXHQVBQBXYWKAB-VXAIIWMZSA-N	1	3	556.661	-3.065	1	0		KAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCCN2CCCC2=O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028226123	561908021	/nfs/dbraw/zinc/90/80/21/561908021.db2.gz	DCGUXOHYIQPRAE-ONKPUIKUSA-N	1	3	513.548	-3.422	1	0		KAAFHO
COc1ccc(CN(C)C[C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)cc1	ZINC000028226400	561908219	/nfs/dbraw/zinc/90/82/19/561908219.db2.gz	LOSWQZCOFNPYFH-XTIJIIPQSA-N	1	3	522.555	-1.884	1	0		KAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCc2c[nH]c3ccccc23)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028226425	561908189	/nfs/dbraw/zinc/90/81/89/561908189.db2.gz	AAVULQQRTINIET-VXAIIWMZSA-N	1	3	531.566	-1.711	1	0		KAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCCN2CCOCC2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028226569	561908185	/nfs/dbraw/zinc/90/81/85/561908185.db2.gz	ZLMBHARPODGPPX-XKXSSWDPSA-N	1	3	515.564	-3.713	1	0		KAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCc2ccc(Cl)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028227168	561908289	/nfs/dbraw/zinc/90/82/89/561908289.db2.gz	LEWSUOGIDKRESS-UDHQNBHYSA-N	1	3	526.974	-1.539	1	0		KAAFHO
[NH3+]C[C@H]1O[C@@H](O[C@@H](CNCc2ccc(OC(F)(F)F)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028227237	561908309	/nfs/dbraw/zinc/90/83/09/561908309.db2.gz	UYIKJUMNMVZNKX-XKXSSWDPSA-N	1	3	562.498	-1.336	1	0		KAAFHO
COc1ccc(CNC[C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)cc1OC	ZINC000028227540	561908328	/nfs/dbraw/zinc/90/83/28/561908328.db2.gz	LTWJMQQDLWVUIZ-WZRCRNFLSA-N	1	3	538.554	-2.217	1	0		KAAFHO
COC(=O)C1CCN(C[C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)CC1	ZINC000028227543	561908284	/nfs/dbraw/zinc/90/82/84/561908284.db2.gz	DQXDXDRBWGBIMV-QSEOBNCBSA-N	1	3	514.532	-3.139	1	0		KAAFHO
COC(=O)c1ccc(CNC[C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)cc1	ZINC000028227558	561908500	/nfs/dbraw/zinc/90/85/00/561908500.db2.gz	UZSSYBYWFRVXCO-ATXBGUDXSA-N	1	3	536.538	-2.448	1	0		KAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH+]2CCC(Cc3ccccc3)CC2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028229388	561908846	/nfs/dbraw/zinc/90/88/46/561908846.db2.gz	AFKWASGTPCMWFX-CGJGWCQRSA-N	1	3	546.621	-1.070	1	0		KAAFHO
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(N)=O	ZINC000029314038	562012387	/nfs/dbraw/zinc/01/23/87/562012387.db2.gz	YUZQYKXEDZSKLS-ZIUUJSQJSA-N	1	3	723.876	-1.610	1	0		KAAFHO
CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O	ZINC000029479371	562026891	/nfs/dbraw/zinc/02/68/91/562026891.db2.gz	YSAWCAHMZZZGLP-WOYTXXSLSA-N	1	3	571.680	-3.926	1	0		KAAFHO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1c[nH]cn1)C(N)=O	ZINC000049670077	562668239	/nfs/dbraw/zinc/66/82/39/562668239.db2.gz	UXEANADRNJPXAY-VSKRKVRLSA-N	1	3	579.666	-1.246	1	0		KAAFHO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1cnc[nH]1)C(N)=O	ZINC000049670077	562668238	/nfs/dbraw/zinc/66/82/38/562668238.db2.gz	UXEANADRNJPXAY-VSKRKVRLSA-N	1	3	579.666	-1.246	1	0		KAAFHO
CN(C)CCN1C(=O)CC[C@@H](n2c(=O)c3cc4c(cc3c2=O)c(=O)n([C@@H]2CCC(=O)N(CC[NH+](C)C)C2=O)c4=O)C1=O	ZINC000049777687	562680406	/nfs/dbraw/zinc/68/04/06/562680406.db2.gz	XCYQDRAUMARCNG-WOJBJXKFSA-N	1	3	580.598	-1.584	1	0		KAAFHO
CN(C)CCN1C(=O)CC[C@H](n2c(=O)c3cc4c(cc3c2=O)c(=O)n([C@H]2CCC(=O)N(CC[NH+](C)C)C2=O)c4=O)C1=O	ZINC000049777688	562680382	/nfs/dbraw/zinc/68/03/82/562680382.db2.gz	XCYQDRAUMARCNG-PMACEKPBSA-N	1	3	580.598	-1.584	1	0		KAAFHO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000049793607	562684994	/nfs/dbraw/zinc/68/49/94/562684994.db2.gz	VTPPFTPWBVFBHE-TUFLPTIASA-N	1	3	546.673	-1.006	1	0		KAAFHO
CC(=O)CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	ZINC000049813632	562686720	/nfs/dbraw/zinc/68/67/20/562686720.db2.gz	GTBBZHVIAPHOQZ-SEAGRMOWSA-N	1	3	724.831	-5.693	1	0		KAAFHO
O=C(CCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12	ZINC000058547819	562699094	/nfs/dbraw/zinc/69/90/94/562699094.db2.gz	HLLIYIYAIMQTMY-HOYSLMHPSA-N	1	3	545.703	-1.736	1	0		KAAFHO
O=C(CCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12	ZINC000058547819	562699093	/nfs/dbraw/zinc/69/90/93/562699093.db2.gz	HLLIYIYAIMQTMY-HOYSLMHPSA-N	1	3	545.703	-1.736	1	0		KAAFHO
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000072124668	562725124	/nfs/dbraw/zinc/72/51/24/562725124.db2.gz	CTQSNRJWFMOSCL-ACUVNOOJSA-N	1	3	720.877	-2.247	1	0		KAAFHO
N[C@@H](CCCC[NH3+])C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)[C@@H](N)CCCC[NH3+]	ZINC000072142474	562729512	/nfs/dbraw/zinc/72/95/12/562729512.db2.gz	HXVCGAPFPTUWLW-SMLCLMEVSA-N	1	3	502.544	-1.669	1	0		KAAFHO
C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000084605073	562744360	/nfs/dbraw/zinc/74/43/60/562744360.db2.gz	JGDMYHPNYQLDOE-JBDAPHQKSA-N	1	3	635.727	-3.881	1	0		KAAFHO
CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O	ZINC000084758261	562752551	/nfs/dbraw/zinc/75/25/51/562752551.db2.gz	FHVRMPZOYBHZPG-JKQORVJESA-N	1	3	537.626	-3.596	1	0		KAAFHO
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000095547828	562758894	/nfs/dbraw/zinc/75/88/94/562758894.db2.gz	MUUUGJBYOYXOHN-MTSFBONFSA-N	1	3	774.925	-2.131	1	0		KAAFHO
C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])Cc2cn(nn2)C[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O	ZINC000095550469	562760185	/nfs/dbraw/zinc/76/01/85/562760185.db2.gz	BSUHPCWOWYRKBJ-MQXWMYPDSA-N	1	3	810.871	-8.154	1	0		KAAFHO
C[C@@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])CSCCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O	ZINC000095550535	562760252	/nfs/dbraw/zinc/76/02/52/562760252.db2.gz	YQUFOCABYPQFJR-RFQCMOAYSA-N	1	3	836.008	-6.522	1	0		KAAFHO
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000095670154	562788283	/nfs/dbraw/zinc/78/82/83/562788283.db2.gz	OICKYBUDXYXVQP-JYAZKYGWSA-N	1	3	656.830	-2.752	1	0		KAAFHO
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C	ZINC000096904163	562798138	/nfs/dbraw/zinc/79/81/38/562798138.db2.gz	CBBAFYRWNJIAKI-QJAPXLAMSA-N	1	3	592.738	-1.029	1	0		KAAFHO
CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)C(C)(C)C	ZINC000103271922	562823015	/nfs/dbraw/zinc/82/30/15/562823015.db2.gz	BQDBEOUKAFSJSA-HVTWWXFQSA-N	1	3	579.747	-1.284	1	0		KAAFHO
CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)C(C)(C)C	ZINC000103271925	562823056	/nfs/dbraw/zinc/82/30/56/562823056.db2.gz	BQDBEOUKAFSJSA-VYJAJWGXSA-N	1	3	579.747	-1.284	1	0		KAAFHO
COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H](C[C@H]1CCCN(C(N)=[NH2+])C1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O	ZINC000140909720	562833314	/nfs/dbraw/zinc/83/33/14/562833314.db2.gz	CWBPPDBIZLIFDM-YPHICONVSA-N	1	3	623.737	-1.835	1	0		KAAFHO
COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H](C[C@H]1CCCN(C(N)=[NH2+])C1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O	ZINC000140909926	562833342	/nfs/dbraw/zinc/83/33/42/562833342.db2.gz	CWBPPDBIZLIFDM-WOSKWAQLSA-N	1	3	623.737	-1.835	1	0		KAAFHO
COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H](C[C@@H]1CCCN(C(N)=[NH2+])C1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O	ZINC000140910123	562833339	/nfs/dbraw/zinc/83/33/39/562833339.db2.gz	CWBPPDBIZLIFDM-GJPCKUABSA-N	1	3	623.737	-1.835	1	0		KAAFHO
C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C/C=C\C[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)N2CCC[C@H]2C(=O)[C@H](C)NC1=O	ZINC000169297894	562852627	/nfs/dbraw/zinc/85/26/27/562852627.db2.gz	MNXYRSZXOFDCAP-HNHGOGHESA-N	1	3	765.870	-4.890	1	0		KAAFHO
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