smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1c(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1=O	ZINC000002746457	568806101	/nfs/dbraw/zinc/80/61/01/568806101.db2.gz	DWAPSEWIOXUURY-UHFFFAOYSA-N	0	1	419.488	0.687	50	30		HCEAMN
CN(CCC#N)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1	ZINC000004687675	558898471	/nfs/dbraw/zinc/89/84/71/558898471.db2.gz	FBXKLTICKRRAHO-ZDUSSCGKSA-N	0	1	418.475	0.971	50	30		HCEAMN
CN(CCC#N)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1	ZINC000004687679	558898453	/nfs/dbraw/zinc/89/84/53/558898453.db2.gz	FBXKLTICKRRAHO-CYBMUJFWSA-N	0	1	418.475	0.971	50	30		HCEAMN
Cn1c2nc(NN=Cc3ccccc3Br)n(CCO)c2c(=O)n(C)c1=O	ZINC000005226283	560546002	/nfs/dbraw/zinc/54/60/02/560546002.db2.gz	CWWAYUPRNXUONY-GIJQJNRQSA-N	0	1	421.255	0.635	50	30	biogenic	HCEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005313414	557644444	/nfs/dbraw/zinc/64/44/44/557644444.db2.gz	WXVSBZKPEWFEPC-SQKQDPHPSA-N	0	1	416.438	0.361	50	30		HCEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005313416	557644394	/nfs/dbraw/zinc/64/43/94/557644394.db2.gz	WXVSBZKPEWFEPC-QFUZRPNGSA-N	0	1	416.438	0.361	50	30		HCEAMN
Cn1c2nc(NN=Cc3cccnc3)n(C[C@H](O)c3ccccc3)c2c(=O)[nH]c1=O	ZINC000005456052	560591325	/nfs/dbraw/zinc/59/13/25/560591325.db2.gz	ULWGMJCCHRQVAQ-URMYYVDKSA-N	0	1	405.418	0.998	50	30		HCEAMN
Cn1c2nc(NN=Cc3cccnc3)n(C[C@@H](O)c3ccccc3)c2c(=O)[nH]c1=O	ZINC000005456058	560591347	/nfs/dbraw/zinc/59/13/47/560591347.db2.gz	ULWGMJCCHRQVAQ-XHADFYDMSA-N	0	1	405.418	0.998	50	30		HCEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006015154	568835344	/nfs/dbraw/zinc/83/53/44/568835344.db2.gz	WXVSBZKPEWFEPC-GNZXAGPDSA-N	0	1	416.438	0.361	50	30		HCEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006015158	568835440	/nfs/dbraw/zinc/83/54/40/568835440.db2.gz	WXVSBZKPEWFEPC-NXSNIQIJSA-N	0	1	416.438	0.361	50	30		HCEAMN
Cn1c2nc(NN=Cc3cc(Br)ccc3O)n(CCO)c2c(=O)[nH]c1=O	ZINC000006444780	557702713	/nfs/dbraw/zinc/70/27/13/557702713.db2.gz	UOINJJMHCWVLBV-REZTVBANSA-N	0	1	423.227	0.330	50	30		HCEAMN
CCOC(=O)N1CCN(C(=O)COC(=O)C2=C(Nc3ccccc3)OCC2=O)CC1	ZINC000006653996	569082719	/nfs/dbraw/zinc/08/27/19/569082719.db2.gz	MHSKASIXNHMFRH-UHFFFAOYSA-N	0	1	417.418	0.753	50	30		HCEAMN
COc1ccc(O)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1	ZINC000006924465	569182830	/nfs/dbraw/zinc/18/28/30/569182830.db2.gz	QPXZAGKJQDCYFO-DEDYPNTBSA-N	0	1	415.454	0.705	50	30		HCEAMN
O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1	ZINC000008683012	571101281	/nfs/dbraw/zinc/10/12/81/571101281.db2.gz	CHZFBOXTZLDXES-CPNJWEJPSA-N	0	1	414.426	0.899	50	30		HCEAMN
Nc1ncnc2c1nc(NN=Cc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000009008807	571210124	/nfs/dbraw/zinc/21/01/24/571210124.db2.gz	QXZWHITXPDXLPY-AMJCTQNPSA-N	0	1	419.829	0.119	50	30	biogenic	HCEAMN
Nc1ncnc2c1nc(N=NCc1ccccc1Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000009113646	571223932	/nfs/dbraw/zinc/22/39/32/571223932.db2.gz	USIVRAOGSAJTAX-AMJCTQNPSA-N	0	1	419.829	0.119	50	30	biogenic	HCEAMN
COc1cc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc(Br)c1O	ZINC000009160324	571232263	/nfs/dbraw/zinc/23/22/63/571232263.db2.gz	KHGNEBHBTZZGLT-UBKPWBPPSA-N	0	1	423.227	0.883	50	30		HCEAMN
COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Cl)c1O	ZINC000009311020	571247164	/nfs/dbraw/zinc/24/71/64/571247164.db2.gz	CZPDVIDHYUUXAC-UFWORHAWSA-N	0	1	422.829	0.240	50	30		HCEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849170	571288221	/nfs/dbraw/zinc/28/82/21/571288221.db2.gz	MPGLQTXECVYNRF-SCDDIDHTSA-N	0	1	415.454	0.061	50	30		HCEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849171	571288168	/nfs/dbraw/zinc/28/81/68/571288168.db2.gz	MPGLQTXECVYNRF-SLSPDHCBSA-N	0	1	415.454	0.061	50	30		HCEAMN
COC(=O)CNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000012507870	568839856	/nfs/dbraw/zinc/83/98/56/568839856.db2.gz	UKGCZYQMOILCKO-UHFFFAOYSA-N	0	1	409.445	0.810	50	30		HCEAMN
C=CCn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)c(C)n32)n(C)c1=O	ZINC000019201048	569007879	/nfs/dbraw/zinc/00/78/79/569007879.db2.gz	VVTQOCITFRSPAR-UHFFFAOYSA-N	0	1	400.483	0.675	50	30		HCEAMN
C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3CCCN2CCOCC2)n(C)c1=O	ZINC000020061991	569018685	/nfs/dbraw/zinc/01/86/85/569018685.db2.gz	OGPZETDEDJFEKK-UHFFFAOYSA-N	0	1	400.483	0.756	50	30		HCEAMN
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCN(CCO)CC3)c2c1C#N	ZINC000020479240	568612272	/nfs/dbraw/zinc/61/22/72/568612272.db2.gz	FDVXQGRVLSTUHT-KRWDZBQOSA-N	0	1	409.490	0.405	50	30		HCEAMN
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCN(CCO)CC3)c2c1C#N	ZINC000020479243	568612484	/nfs/dbraw/zinc/61/24/84/568612484.db2.gz	FDVXQGRVLSTUHT-QGZVFWFLSA-N	0	1	409.490	0.405	50	30		HCEAMN
N#Cc1ccc(C(=O)N(CCCN2CCOCC2)CCC(=O)N2CCNCC2)cc1	ZINC000035421579	569036258	/nfs/dbraw/zinc/03/62/58/569036258.db2.gz	WPJOBWJREFXKCK-UHFFFAOYSA-N	0	1	413.522	0.545	50	30		HCEAMN
N#Cc1ccc(C(=O)N(CCCN2CCCC2=O)CCC(=O)N2CCNCC2)cc1	ZINC000045966549	526589236	/nfs/dbraw/zinc/58/92/36/526589236.db2.gz	IFLWEDFFRWPFDA-UHFFFAOYSA-N	0	1	411.506	0.835	50	30		HCEAMN
COc1cccc(C(=O)C=C2N=C(NS(=O)(=O)c3ccc(N)cc3)NC2=O)c1	ZINC000101383006	525779676	/nfs/dbraw/zinc/77/96/76/525779676.db2.gz	MIUDHPGFIZRBSP-GDNBJRDFSA-N	0	1	400.416	0.808	50	30		HCEAMN
COc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)C2=NNC(N)=[NH2+])cc1	ZINC000101920961	559148499	/nfs/dbraw/zinc/14/84/99/559148499.db2.gz	BWSNRKCIMYFWCK-ONMWIQTLSA-N	0	1	424.417	0.671	50	30		HCEAMN
COc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)C2=NNC(N)=[NH2+])cc1	ZINC000101920968	559148488	/nfs/dbraw/zinc/14/84/88/559148488.db2.gz	BWSNRKCIMYFWCK-UBFADLBMSA-N	0	1	424.417	0.671	50	30		HCEAMN
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C(=O)[N-]C1=S	ZINC000169678480	569126032	/nfs/dbraw/zinc/12/60/32/569126032.db2.gz	LTTDPBPLIGUJHN-DNVCBOLYSA-N	0	1	415.475	0.687	50	30		HCEAMN
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C(=O)[N-]C1=S	ZINC000169678480	569126031	/nfs/dbraw/zinc/12/60/31/569126031.db2.gz	LTTDPBPLIGUJHN-DNVCBOLYSA-N	0	1	415.475	0.687	50	30		HCEAMN
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C(=O)[N-]C1=S	ZINC000169678481	569126006	/nfs/dbraw/zinc/12/60/06/569126006.db2.gz	LTTDPBPLIGUJHN-BEFAXECRSA-N	0	1	415.475	0.687	50	30		HCEAMN
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C(=O)[N-]C1=S	ZINC000169678481	569126005	/nfs/dbraw/zinc/12/60/05/569126005.db2.gz	LTTDPBPLIGUJHN-BEFAXECRSA-N	0	1	415.475	0.687	50	30		HCEAMN
Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(CCC#N)c2c(=O)n(C)c1=O	ZINC000170624337	569249386	/nfs/dbraw/zinc/24/93/86/569249386.db2.gz	NGMBAWKGZKXYNF-UHFFFAOYSA-N	0	1	407.478	0.670	50	30		HCEAMN