smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-]	ZINC000002257505	289107379	/nfs/dbraw/zinc/10/73/79/289107379.db2.gz	GSEWBNLFBWFHMC-WCBMZHEXSA-N	-1	1	328.412	-1.502	50	0		EAAAMM
CN(C)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-]	ZINC000002257506	289107649	/nfs/dbraw/zinc/10/76/49/289107649.db2.gz	GSEWBNLFBWFHMC-WPRPVWTQSA-N	-1	1	328.412	-1.502	50	0		EAAAMM
NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000003922521	303219858	/nfs/dbraw/zinc/21/98/58/303219858.db2.gz	IYMAXBFPHPZYIK-BQBZGAKWSA-N	-1	1	346.344	-3.263	50	0		EAAAMM
CN(C)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-]	ZINC000004771228	289107402	/nfs/dbraw/zinc/10/74/02/289107402.db2.gz	GSEWBNLFBWFHMC-SCZZXKLOSA-N	-1	1	328.412	-1.502	50	0		EAAAMM
CN(C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-]	ZINC000004771239	289107343	/nfs/dbraw/zinc/10/73/43/289107343.db2.gz	GSEWBNLFBWFHMC-PSASIEDQSA-N	-1	1	328.412	-1.502	50	0		EAAAMM
Cn1c(N)c(C(=O)CSc2nc(N)cc(=O)[n-]2)c(=O)n(C)c1=O	ZINC000008685847	375237199	/nfs/dbraw/zinc/23/71/99/375237199.db2.gz	BWBZQDPKZHXVBP-UHFFFAOYSA-N	-1	1	338.349	-1.693	50	0		EAAAMM
COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000009048399	211035098	/nfs/dbraw/zinc/03/50/98/211035098.db2.gz	HUPUFBIUBGPLPS-VIFPVBQESA-N	-1	1	347.393	-1.050	50	0		EAAAMM
COC(=O)[C@@H](CC(C)C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000009048403	211034554	/nfs/dbraw/zinc/03/45/54/211034554.db2.gz	HUPUFBIUBGPLPS-SECBINFHSA-N	-1	1	347.393	-1.050	50	0		EAAAMM
COCCN1C(=O)C(=CNN2CC(=O)NC2=O)C(=O)[N-]C1=S	ZINC000009705377	375253050	/nfs/dbraw/zinc/25/30/50/375253050.db2.gz	KHECGDZGOHVZFL-XQRVVYSFSA-N	-1	1	327.322	-2.184	50	0		EAAAMM
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)[O-])CC1	ZINC000011693951	211237389	/nfs/dbraw/zinc/23/73/89/211237389.db2.gz	ZCTOKPKTAVWKSW-UHFFFAOYSA-N	-1	1	336.352	-1.350	50	0		EAAAMM
Cn1cc(S(=O)(=O)[N-]CC(=O)N2CCCC2)c(=O)n(C)c1=O	ZINC000012988132	374256387	/nfs/dbraw/zinc/25/63/87/374256387.db2.gz	GYUNRHDOEMSSRU-UHFFFAOYSA-N	-1	1	330.366	-2.015	50	0		EAAAMM
COCCN1C(=O)C(=CNN2CC(=O)NC2=O)C(=O)[N-]C1=S	ZINC000013149324	374926953	/nfs/dbraw/zinc/92/69/53/374926953.db2.gz	KHECGDZGOHVZFL-GQCTYLIASA-N	-1	1	327.322	-2.184	50	0		EAAAMM
O=C([O-])CNC(=O)Cc1sc(N[NH2+]c2csc(=O)[nH]2)nc1[O-]	ZINC000013523105	374281857	/nfs/dbraw/zinc/28/18/57/374281857.db2.gz	ZBVNZZFYPCFZNZ-BYPYZUCNSA-N	-1	1	345.362	-1.065	50	0		EAAAMM
O=C([O-])CNC(=O)Cc1sc(N[NH2+]c2csc(=O)[nH]2)nc1[O-]	ZINC000013523110	374281206	/nfs/dbraw/zinc/28/12/06/374281206.db2.gz	ZBVNZZFYPCFZNZ-SCSAIBSYSA-N	-1	1	345.362	-1.065	50	0		EAAAMM
Cn1cc(S(=O)(=O)[N-]CCCN2CCCC2=O)c(=O)n(C)c1=O	ZINC000014099397	374960078	/nfs/dbraw/zinc/96/00/78/374960078.db2.gz	MMXVLSGEADNUOM-UHFFFAOYSA-N	-1	1	344.393	-1.625	50	0		EAAAMM
CC(=O)N1CCC([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	ZINC000014806121	374421246	/nfs/dbraw/zinc/42/12/46/374421246.db2.gz	ZMICGEXMDQBDLH-UHFFFAOYSA-N	-1	1	344.393	-1.627	50	0		EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](C[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000017610737	374260129	/nfs/dbraw/zinc/26/01/29/374260129.db2.gz	WXQSIZSBZUXYQW-FJFJXFQQSA-N	-1	1	347.224	-2.501	50	0		EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[P@](=O)([O-])O)c(=O)[nH]1	ZINC000017610743	374731775	/nfs/dbraw/zinc/73/17/75/374731775.db2.gz	GWIWQYBELWODMD-FJFJXFQQSA-N	-1	1	347.224	-2.501	50	0		EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](C[P@](=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000028757533	375159284	/nfs/dbraw/zinc/15/92/84/375159284.db2.gz	WXQSIZSBZUXYQW-GFRUICAKSA-N	-1	1	347.224	-2.501	50	0		EAAAMM
O=C(NN1CC(=O)[N-]C1=O)C1CCN(c2ccc3nncn3n2)CC1	ZINC000029023786	374265248	/nfs/dbraw/zinc/26/52/48/374265248.db2.gz	YKONQTQPVWEMHT-UHFFFAOYSA-N	-1	1	344.335	-1.076	50	0		EAAAMM
O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([O-])cc1	ZINC000031166226	374548439	/nfs/dbraw/zinc/54/84/39/374548439.db2.gz	NPAQHLFPEOMKAL-UXXRCYHCSA-N	-1	1	328.317	-1.219	50	0	biogenic,in-vitro	EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](C[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000048998412	374287732	/nfs/dbraw/zinc/28/77/32/374287732.db2.gz	WXQSIZSBZUXYQW-UUOKFMHZSA-N	-1	1	347.224	-2.501	50	0		EAAAMM
NC(=O)C(=O)N1CCc2c(nc(-c3ccc(C(N)=O)cc3)[n-]c2=O)C1	ZINC000067654755	215176167	/nfs/dbraw/zinc/17/61/67/215176167.db2.gz	MZCYFPPVBZBDTQ-UHFFFAOYSA-N	-1	1	341.327	-1.094	50	0		EAAAMM
CN1CCN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]1C(=O)[O-]	ZINC000067818850	374309462	/nfs/dbraw/zinc/30/94/62/374309462.db2.gz	JNMVEVZLFDRVBK-CYBMUJFWSA-N	-1	1	348.407	-1.174	50	0		EAAAMM
CN1CCN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]1C(=O)[O-]	ZINC000067818852	374310408	/nfs/dbraw/zinc/31/04/08/374310408.db2.gz	JNMVEVZLFDRVBK-ZDUSSCGKSA-N	-1	1	348.407	-1.174	50	0		EAAAMM
CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1	ZINC000072170231	216062422	/nfs/dbraw/zinc/06/24/22/216062422.db2.gz	MOKUJAZPKLUBOH-NSHDSACASA-N	-1	1	338.412	-1.007	50	0		EAAAMM
CC(C)CCN1CCNC(=O)[C@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1	ZINC000072170232	216061920	/nfs/dbraw/zinc/06/19/20/216061920.db2.gz	MOKUJAZPKLUBOH-LLVKDONJSA-N	-1	1	338.412	-1.007	50	0		EAAAMM
O=C(NCc1nn[n-]n1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1	ZINC000091817642	218070029	/nfs/dbraw/zinc/07/00/29/218070029.db2.gz	GUXHODNLRVOGHF-LLVKDONJSA-N	-1	1	337.384	-1.613	50	0		EAAAMM
O=C(NCc1nn[n-]n1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1	ZINC000091817644	218069910	/nfs/dbraw/zinc/06/99/10/218069910.db2.gz	GUXHODNLRVOGHF-NSHDSACASA-N	-1	1	337.384	-1.613	50	0		EAAAMM
O=C(Cc1nn[n-]n1)N1CCN(Cc2nc(C3CC3)no2)C[C@@H](O)C1	ZINC000097360052	219014554	/nfs/dbraw/zinc/01/45/54/219014554.db2.gz	WYJLOMKDOVFMSQ-SNVBAGLBSA-N	-1	1	348.367	-1.292	50	0		EAAAMM
O=C(Cc1nn[n-]n1)N1CCN(Cc2nc(C3CC3)no2)C[C@H](O)C1	ZINC000097360053	374343783	/nfs/dbraw/zinc/34/37/83/374343783.db2.gz	WYJLOMKDOVFMSQ-JTQLQIEISA-N	-1	1	348.367	-1.292	50	0		EAAAMM
O=C([O-])[C@H]1CN(C(=O)Cc2nn[nH]n2)CCN(c2cnccn2)C1	ZINC000097636556	671909749	/nfs/dbraw/zinc/90/97/49/671909749.db2.gz	VNCHAUNVCXWYRU-SECBINFHSA-N	-1	1	332.324	-1.418	50	0		EAAAMM
O=C([O-])[C@@H]1CN(C(=O)Cc2nn[nH]n2)CCN(c2cnccn2)C1	ZINC000097636557	671909892	/nfs/dbraw/zinc/90/98/92/671909892.db2.gz	VNCHAUNVCXWYRU-VIFPVBQESA-N	-1	1	332.324	-1.418	50	0		EAAAMM
O=C([O-])CNc1ncc(CN2CCN(CCO)C[C@H](O)C2)cn1	ZINC000097636574	304069893	/nfs/dbraw/zinc/06/98/93/304069893.db2.gz	CYEKACQBZWAHDJ-LBPRGKRZSA-N	-1	1	325.369	-1.556	50	0		EAAAMM
O=C([O-])[C@@H]1CN(C(=O)CCc2cn[nH]c2)CCN(C(CO)CO)C1	ZINC000097757810	671911742	/nfs/dbraw/zinc/91/17/42/671911742.db2.gz	VYUNRYRDLKVOPL-LBPRGKRZSA-N	-1	1	340.380	-1.460	50	0		EAAAMM
O=C([O-])[C@H]1CN(C(=O)CCc2cn[nH]c2)CCN(C(CO)CO)C1	ZINC000097757811	219054664	/nfs/dbraw/zinc/05/46/64/219054664.db2.gz	VYUNRYRDLKVOPL-GFCCVEGCSA-N	-1	1	340.380	-1.460	50	0		EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[P@](=O)([O-])O)c(=O)[nH]1	ZINC000100727895	375159396	/nfs/dbraw/zinc/15/93/96/375159396.db2.gz	GWIWQYBELWODMD-UUOKFMHZSA-N	-1	1	347.224	-2.501	50	0		EAAAMM
O=C([O-])CNc1ncc(CN2CCN(CCO)C[C@@H](O)C2)cn1	ZINC000217456177	304069776	/nfs/dbraw/zinc/06/97/76/304069776.db2.gz	CYEKACQBZWAHDJ-GFCCVEGCSA-N	-1	1	325.369	-1.556	50	0		EAAAMM
O=c1[nH]cc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2OCC2CC2)c(=O)[nH]1	ZINC000223194646	414910235	/nfs/dbraw/zinc/91/02/35/414910235.db2.gz	IKEZDYKGRQNQKR-NXEZZACHSA-N	-1	1	345.377	-1.074	50	0		EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2[P@](=O)([O-])O)c(=O)[nH]1	ZINC000257356213	415081986	/nfs/dbraw/zinc/08/19/86/415081986.db2.gz	GWIWQYBELWODMD-FTWQFJAYSA-N	-1	1	347.224	-2.089	50	0		EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2[P@](=O)([O-])O)c(=O)[nH]1	ZINC000257356214	374749651	/nfs/dbraw/zinc/74/96/51/374749651.db2.gz	GWIWQYBELWODMD-GFRUICAKSA-N	-1	1	347.224	-2.089	50	0		EAAAMM
Nc1nc2c(ncn2[C@@H]2O[C@H](C[P@](=O)([O-])O)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000261493181	414942558	/nfs/dbraw/zinc/94/25/58/414942558.db2.gz	WXQSIZSBZUXYQW-FTWQFJAYSA-N	-1	1	347.224	-2.089	50	0		EAAAMM
CN(C)S(=O)(=O)N[C@@H]1CCN(C(=O)c2ncccc2[O-])C[C@H]1O	ZINC000299756313	258074716	/nfs/dbraw/zinc/07/47/16/258074716.db2.gz	GIXJYEDYRMUQTF-MWLCHTKSSA-N	-1	1	344.393	-1.241	50	0		EAAAMM
COc1ccnc(N2CCN(C(=O)Cc3cc(=O)[n-][nH]c3=O)CC2)n1	ZINC000299787069	258093852	/nfs/dbraw/zinc/09/38/52/258093852.db2.gz	STGXIWINMPFUAQ-UHFFFAOYSA-N	-1	1	346.347	-1.247	50	0		EAAAMM
CN1CCN(C(=O)Cc2cc(=O)[n-][nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000299791454	258096739	/nfs/dbraw/zinc/09/67/39/258096739.db2.gz	GEEOENRVMLQWAN-ZJUUUORDSA-N	-1	1	342.377	-2.455	50	0		EAAAMM
Cn1cc(S(=O)(=O)[N-]Cc2noc(C3CC3)n2)c(=O)n(C)c1=O	ZINC000343106349	374675547	/nfs/dbraw/zinc/67/55/47/374675547.db2.gz	XUZKMDYBDMORRE-UHFFFAOYSA-N	-1	1	341.349	-1.177	50	0		EAAAMM
CS(=O)(=O)N1CCCN(C(=O)NCCCc2nn[n-]n2)CC1	ZINC000426440412	415186942	/nfs/dbraw/zinc/18/69/42/415186942.db2.gz	WHVFGPYQQNLABJ-UHFFFAOYSA-N	-1	1	331.402	-1.191	50	0		EAAAMM
Cc1cc2ncc(C(=O)N3CCN(CCCO)C[C@@H](O)C3)c(=O)n2[n-]1	ZINC000828752920	686373078	/nfs/dbraw/zinc/37/30/78/686373078.db2.gz	QLGAZQBEKVAMQP-GFCCVEGCSA-N	-1	1	349.391	-1.168	50	0		EAAAMM
Cc1cc2ncc(C(=O)N3CCN(CCCO)C[C@H](O)C3)c(=O)n2[n-]1	ZINC000828752921	686372869	/nfs/dbraw/zinc/37/28/69/686372869.db2.gz	QLGAZQBEKVAMQP-LBPRGKRZSA-N	-1	1	349.391	-1.168	50	0		EAAAMM
NC(=O)CN1CCC[C@@H](C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)[O-])C1	ZINC000952872562	686424172	/nfs/dbraw/zinc/42/41/72/686424172.db2.gz	PJPLWIYOQITJPX-IJLUTSLNSA-N	-1	1	343.380	-1.441	50	0		EAAAMM
NC(=O)CN1CCC[C@H](C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)[O-])C1	ZINC000952872565	686424106	/nfs/dbraw/zinc/42/41/06/686424106.db2.gz	PJPLWIYOQITJPX-QJPTWQEYSA-N	-1	1	343.380	-1.441	50	0		EAAAMM
NC(=O)CN1CCC[C@H](C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])C1	ZINC000952968220	670356709	/nfs/dbraw/zinc/35/67/09/670356709.db2.gz	BOEWLJFBXPIIKZ-TUAOUCFPSA-N	-1	1	343.380	-1.441	50	0		EAAAMM
NC(=O)CN1CCC[C@@H](C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])C1	ZINC000952968227	670356511	/nfs/dbraw/zinc/35/65/11/670356511.db2.gz	BOEWLJFBXPIIKZ-UTUOFQBUSA-N	-1	1	343.380	-1.441	50	0		EAAAMM