smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC1=C(Cc2ccsc2)[C@H]2NC(N)=NC(=O)[C@@H]2N1	ZINC000027759068	581100363	/nfs/dbraw/zinc/10/03/63/581100363.db2.gz	ZJESHADKOLVRNS-HTQZYQBOSA-N	0	1	263.326	-0.754	1	0		CBAFMN
COc1ccc(CN[C@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000028475879	171560551	/nfs/dbraw/zinc/56/05/51/171560551.db2.gz	IUNZPGNXWAPJGY-REWJHTLYSA-N	0	1	265.309	-0.194	1	0		CBAFMN
COc1ccc(OC)c([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000040379215	174250311	/nfs/dbraw/zinc/25/03/11/174250311.db2.gz	DBADRJGKBMBZEI-OJAKKHQRSA-N	0	1	269.297	-0.569	1	0		CBAFMN
C[NH+](C)[C@@H](CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(=O)[O-]	ZINC000013532339	560218812	/nfs/dbraw/zinc/21/88/12/560218812.db2.gz	GFBGZDGVFNNXRE-IUCAKERBSA-N	0	1	284.316	-0.689	1	0	in-vitro	CBAFMN
C[C@H](O)[C@@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100388209	574418196	/nfs/dbraw/zinc/41/81/96/574418196.db2.gz	GDUDUWGYZVHEIT-YLWLKBPMSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
O=c1[nH]cnc2c(CN3C[C@H](CO)[C@H](O)C3)c[nH]c21	ZINC000027622786	581101430	/nfs/dbraw/zinc/10/14/30/581101430.db2.gz	AFNHHLILYQEHKK-RKDXNWHRSA-N	0	1	264.285	-0.552	1	0		CBAFMN
O=c1[nH]c(=S)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000095553464	185007830	/nfs/dbraw/zinc/00/78/30/185007830.db2.gz	GEXRNCMFMLEAFL-XVMARJQXSA-N	0	1	262.262	-0.314	1	0		CBAFMN
CSCCC(NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-]	ZINC000100386086	571804538	/nfs/dbraw/zinc/80/45/38/571804538.db2.gz	SBYRIQFFBGFIPB-YFKPBYRVSA-N	0	1	263.319	-0.657	1	0	endogenous,in-vitro	CBAFMN
Cc1noc(C(=O)C[C@H](N)C(=O)N2CC[C@H](F)C2)n1	ZINC000045496979	526461985	/nfs/dbraw/zinc/46/19/85/526461985.db2.gz	FOFPDYSBLRYOQR-YUMQZZPRSA-N	0	1	270.264	-0.151	1	0		CBAFMN
NC(=O)c1nc(-n2cc(C3(O)CCCCC3)nn2)n[nH]1	ZINC000040764051	174397143	/nfs/dbraw/zinc/39/71/43/174397143.db2.gz	MGFUDFZCOHYVIO-UHFFFAOYSA-N	0	1	277.288	-0.364	1	0		CBAFMN
NC1=C(Cc2ccsc2)[C@H]2NC(N)=NC(=O)[C@H]2N1	ZINC000027759072	581100327	/nfs/dbraw/zinc/10/03/27/581100327.db2.gz	ZJESHADKOLVRNS-SFYZADRCSA-N	0	1	263.326	-0.754	1	0		CBAFMN
O=C([O-])C1=CCC[N@@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1	ZINC000096913201	185128919	/nfs/dbraw/zinc/12/89/19/185128919.db2.gz	JBRVFJXWHUSEEJ-UHFFFAOYSA-N	0	1	251.242	-0.720	1	0		CBAFMN
O=c1cc(O)c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103031779	185804785	/nfs/dbraw/zinc/80/47/85/185804785.db2.gz	UISACHGKQFFJGH-FMKGYKFTSA-N	0	1	293.275	-0.681	1	0		CBAFMN
COc1ccc2c(c1)nnn2-c1n[nH]nc1C(N)=O	ZINC000038978374	174160514	/nfs/dbraw/zinc/16/05/14/174160514.db2.gz	CFHDBMXIFIQIKD-UHFFFAOYSA-N	0	1	259.229	-0.354	1	0		CBAFMN
O=C1CCC[C@@H]2[C@@H]3C[C@H](O)C[N@@H+]4CCC[C@@](O)(CN12)[C@H]34	ZINC000033830779	560088579	/nfs/dbraw/zinc/08/85/79/560088579.db2.gz	BYQQDLUCCAZYJO-ZZVJUGKHSA-N	0	1	280.368	-0.043	1	0	biogenic,in-vitro	CBAFMN
NC(=O)c1nc(-n2cc(C3(O)CCCC3)nn2)n[nH]1	ZINC000040565158	174337180	/nfs/dbraw/zinc/33/71/80/174337180.db2.gz	RBNRICMREDHDBI-UHFFFAOYSA-N	0	1	263.261	-0.754	1	0		CBAFMN
Cc1noc([C@@]23COC[C@@H]2CN(C(=O)CN(C)C)C3)n1	ZINC000299842803	333187843	/nfs/dbraw/zinc/18/78/43/333187843.db2.gz	ZQDPEZDMOPECLH-GWCFXTLKSA-N	0	1	280.328	-0.334	1	0		CBAFMN
CSCCC(NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-]	ZINC000100386084	574417418	/nfs/dbraw/zinc/41/74/18/574417418.db2.gz	SBYRIQFFBGFIPB-RXMQYKEDSA-N	0	1	263.319	-0.657	1	0	endogenous,in-vitro	CBAFMN
NC(=O)C[C@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386092	571804443	/nfs/dbraw/zinc/80/44/43/571804443.db2.gz	AZNMOZGTQSTUMC-VIFPVBQESA-N	0	1	279.296	-0.167	1	0	endogenous,in-vitro	CBAFMN
NC(=O)C[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386127	574417470	/nfs/dbraw/zinc/41/74/70/574417470.db2.gz	LYTRAGXSLPPPGH-SECBINFHSA-N	0	1	295.295	-0.461	1	0	endogenous,in-vitro	CBAFMN
C[C@@H](O)[C@@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100388203	574418184	/nfs/dbraw/zinc/41/81/84/574418184.db2.gz	GDUDUWGYZVHEIT-SVGQVSJJSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
CC(C)c1cc(-c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)no1	ZINC000072105255	176316296	/nfs/dbraw/zinc/31/62/96/176316296.db2.gz	IUFWKBQBUKZLKZ-YUSALJHKSA-N	0	1	297.311	-0.064	1	0		CBAFMN
C[N@@H+](CCSCC[C@H]([NH3+])C(=O)[O-])CC(=O)[O-]	ZINC000045496633	522924412	/nfs/dbraw/zinc/92/44/12/522924412.db2.gz	KYOILFMKMVKXGO-ZETCQYMHSA-N	0	1	250.320	-0.462	1	0		CBAFMN
CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000025666089	571740881	/nfs/dbraw/zinc/74/08/81/571740881.db2.gz	IDXZDKMBEXLFMB-FKTZTGRPSA-N	0	1	268.317	-0.105	1	0	endogenous,in-vitro	CBAFMN
O=C(CNc1ncnc2[nH]cnc21)NCCO[N+](=O)[O-]	ZINC000095559954	185009430	/nfs/dbraw/zinc/00/94/30/185009430.db2.gz	PAZIZUXZVDTPJV-UHFFFAOYSA-N	0	1	281.232	-0.911	1	0		CBAFMN
C[C@H](O)C(NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386865	571805893	/nfs/dbraw/zinc/80/58/93/571805893.db2.gz	MWFRRQKSRNTJCI-CAHLUQPWSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000006024682	574412647	/nfs/dbraw/zinc/41/26/47/574412647.db2.gz	IDXZDKMBEXLFMB-SZEHBUNVSA-N	0	1	268.317	-0.105	1	0	endogenous,in-man	CBAFMN
N[C@@H](CN1CCOCC1)C(=O)NCc1ccccc1	ZINC000095559660	185009050	/nfs/dbraw/zinc/00/90/50/185009050.db2.gz	ZOIRKLGIGWLFDN-ZDUSSCGKSA-N	0	1	263.341	-0.038	1	0		CBAFMN
C[C@H](O)C(NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386873	574417715	/nfs/dbraw/zinc/41/77/15/574417715.db2.gz	MWFRRQKSRNTJCI-FSPLSTOPSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
C[C@@H](O)[C@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100388213	574418220	/nfs/dbraw/zinc/41/82/20/574418220.db2.gz	GDUDUWGYZVHEIT-XRGYYRRGSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
[NH3+][C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000034273693	571750531	/nfs/dbraw/zinc/75/05/31/571750531.db2.gz	LNCFUHAPNTYMJB-RKDXNWHRSA-N	0	1	252.274	-0.645	1	0	endogenous,in-man	CBAFMN
NC1=C(Cc2ccsc2)[C@@H]2NC(N)=NC(=O)[C@H]2N1	ZINC000027759059	581100432	/nfs/dbraw/zinc/10/04/32/581100432.db2.gz	ZJESHADKOLVRNS-YUMQZZPRSA-N	0	1	263.326	-0.754	1	0		CBAFMN
NC1=C(Cc2ccsc2)[C@@H]2NC(N)=NC(=O)[C@@H]2N1	ZINC000027759053	581100343	/nfs/dbraw/zinc/10/03/43/581100343.db2.gz	ZJESHADKOLVRNS-JGVFFNPUSA-N	0	1	263.326	-0.754	1	0		CBAFMN
O=c1[nH]cnc2c(CN3C[C@@H](O)[C@H](CO)C3)c[nH]c21	ZINC000024963330	581101366	/nfs/dbraw/zinc/10/13/66/581101366.db2.gz	AFNHHLILYQEHKK-DTWKUNHWSA-N	0	1	264.285	-0.552	1	0		CBAFMN
CC(=O)N[C@@H]1CN(Cc2ccccc2)[C@H](CO)[C@H]1O	ZINC000095590667	185014496	/nfs/dbraw/zinc/01/44/96/185014496.db2.gz	FKQMFCGTFUYKQO-MCIONIFRSA-N	0	1	264.325	-0.271	1	0		CBAFMN
[NH3+][C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000034273694	571750601	/nfs/dbraw/zinc/75/06/01/571750601.db2.gz	LNCFUHAPNTYMJB-BDAKNGLRSA-N	0	1	252.274	-0.645	1	0	endogenous,in-man	CBAFMN
NC(=O)C[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386090	574417441	/nfs/dbraw/zinc/41/74/41/574417441.db2.gz	AZNMOZGTQSTUMC-SECBINFHSA-N	0	1	279.296	-0.167	1	0	endogenous,in-vitro	CBAFMN
C[C@@H](O)C(NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386871	574417761	/nfs/dbraw/zinc/41/77/61/574417761.db2.gz	MWFRRQKSRNTJCI-VDTYLAMSSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
C[C@H](O)[C@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100388218	571809594	/nfs/dbraw/zinc/80/95/94/571809594.db2.gz	GDUDUWGYZVHEIT-XNCJUZBTSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
Nc1ncnc2c1n[nH]c2[C@@H]1O[C@@H](CO)C[C@@H]1O	ZINC000004983681	170048855	/nfs/dbraw/zinc/04/88/55/170048855.db2.gz	PLPXJFVZHGKWIM-IKMPGZOFSA-N	0	1	251.246	-0.882	1	0		CBAFMN
C[NH+](C)[C@H](CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(=O)[O-]	ZINC000013532342	560218817	/nfs/dbraw/zinc/21/88/17/560218817.db2.gz	GFBGZDGVFNNXRE-DTWKUNHWSA-N	0	1	284.316	-0.689	1	0	in-vitro	CBAFMN
NC(=O)C[C@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386130	574417486	/nfs/dbraw/zinc/41/74/86/574417486.db2.gz	LYTRAGXSLPPPGH-VIFPVBQESA-N	0	1	295.295	-0.461	1	0	endogenous,in-vitro	CBAFMN
C[C@@H](O)C(NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386858	574417657	/nfs/dbraw/zinc/41/76/57/574417657.db2.gz	MWFRRQKSRNTJCI-IYSWYEEDSA-N	0	1	256.262	-0.938	1	0	endogenous,in-vitro	CBAFMN
N[C@H](CN1CCOCC1)C(=O)NCc1ccccc1	ZINC000095559659	185009507	/nfs/dbraw/zinc/00/95/07/185009507.db2.gz	ZOIRKLGIGWLFDN-CYBMUJFWSA-N	0	1	263.341	-0.038	1	0		CBAFMN
CC(=O)N[C@H]1C[N@@H+](Cc2ccccc2)[C@@H](CO)[C@@H]1O	ZINC000095592069	185014690	/nfs/dbraw/zinc/01/46/90/185014690.db2.gz	FKQMFCGTFUYKQO-MELADBBJSA-N	0	1	264.325	-0.271	1	0		CBAFMN
CC(=O)N[C@H]1CN(Cc2ccccc2)[C@@H](CO)[C@@H]1O	ZINC000095592069	185014691	/nfs/dbraw/zinc/01/46/91/185014691.db2.gz	FKQMFCGTFUYKQO-MELADBBJSA-N	0	1	264.325	-0.271	1	0		CBAFMN
Nc1ncnc2c1n[nH]c2[C@H]1O[C@@H](CO)C[C@@H]1O	ZINC000004983679	170049103	/nfs/dbraw/zinc/04/91/03/170049103.db2.gz	PLPXJFVZHGKWIM-YZNMAWMESA-N	0	1	251.246	-0.882	1	0		CBAFMN
O[C@@H]1[C@@H](O)C[C@@H]2c3cc4c(cc3CN[C@H]2[C@@H]1O)OCO4	ZINC000040421686	174257899	/nfs/dbraw/zinc/25/78/99/174257899.db2.gz	LGMWGDAJMNZCHV-OEHCEXGNSA-N	0	1	279.292	-0.543	1	0		CBAFMN
CC(F)(F)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1	ZINC000040424910	174259121	/nfs/dbraw/zinc/25/91/21/174259121.db2.gz	ZDWVFXNHLJHSPG-FSDSQADBSA-N	0	1	252.217	-0.731	1	0		CBAFMN