smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCS(=O)(=O)NCCCNC(NCCN1CCCCC1)=[NH+]C	ZINC000076016588	379746979	/nfs/dbraw/zinc/74/69/79/379746979.db2.gz	KEZAZCXAIAKNIA-UHFFFAOYSA-N	1	1	333.502	-0.033	50	30		EBEAMO
CC[C@](C)(CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCOCC1	ZINC000029620321	202189565	/nfs/dbraw/zinc/18/95/65/202189565.db2.gz	OTKJETOKVOKKQV-MRXNPFEDSA-N	1	1	335.408	-0.132	50	30		EBEAMO
CCN1CCN([C@H](C)CNC(NCCN2CCOCC2)=[NH+]C)CC1	ZINC000253419600	379115343	/nfs/dbraw/zinc/11/53/43/379115343.db2.gz	ICWZTEPXJJJYSQ-MRXNPFEDSA-N	1	1	340.516	-0.490	50	30		EBEAMO
C=CCN1CC[C@]2(CN(C(=O)Cn3nccn3)CC[N@@H+]2C)CCC1=O	ZINC000091326526	380929580	/nfs/dbraw/zinc/92/95/80/380929580.db2.gz	DGBNAARHIQPQJJ-KRWDZBQOSA-N	1	1	346.435	-0.011	50	30		EBEAMO
CCOCC[N@H+]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H]1CC	ZINC000069697950	203037294	/nfs/dbraw/zinc/03/72/94/203037294.db2.gz	GICGQXSZVHLKDU-CYBMUJFWSA-N	1	1	349.435	-0.107	50	30		EBEAMO
C=CCN1CC[C@@]2(CN(C(=O)Cn3ncnn3)CC[N@@H+]2C)CCC1=O	ZINC000091474799	218011856	/nfs/dbraw/zinc/01/18/56/218011856.db2.gz	BGPNMUSFIWECEY-MRXNPFEDSA-N	1	1	347.423	-0.616	50	30		EBEAMO
CC(=O)N1CCN([C@@H]2C[N@H+](CC(=O)N(C)CCC#N)C[C@@H]2C)CC1	ZINC000229307369	379729340	/nfs/dbraw/zinc/72/93/40/379729340.db2.gz	PVQPUPMJGORUDA-GOEBONIOSA-N	1	1	335.452	-0.157	50	30		EBEAMO
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3CC(N)=O)n(C)c1=O	ZINC000010335557	273487426	/nfs/dbraw/zinc/48/74/26/273487426.db2.gz	JRHYMVJXGUOGJA-VIFPVBQESA-N	1	1	345.363	-0.675	50	30		EBEAMO
C=CCN1CC[C@]2(CN(C(=O)Cn3ncnn3)CC[N@@H+]2C)CCC1=O	ZINC000091474797	218012493	/nfs/dbraw/zinc/01/24/93/218012493.db2.gz	BGPNMUSFIWECEY-INIZCTEOSA-N	1	1	347.423	-0.616	50	30		EBEAMO
CCN1CCN([C@@H](C)CNC(NCCN2CCOCC2)=[NH+]C)CC1	ZINC000253419599	379115552	/nfs/dbraw/zinc/11/55/52/379115552.db2.gz	ICWZTEPXJJJYSQ-INIZCTEOSA-N	1	1	340.516	-0.490	50	30		EBEAMO
C=C(C)Cn1c(N2CC[NH+](CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000019927820	212085416	/nfs/dbraw/zinc/08/54/16/212085416.db2.gz	BJRVQRCEEMDWJV-UHFFFAOYSA-N	1	1	348.407	-0.886	50	30		EBEAMO
CC(=O)N1CCN([C@H]2C[N@H+](CC(=O)N(C)CCC#N)C[C@H]2C)CC1	ZINC000076055903	376076595	/nfs/dbraw/zinc/07/65/95/376076595.db2.gz	PVQPUPMJGORUDA-ZBFHGGJFSA-N	1	1	335.452	-0.157	50	30		EBEAMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](C(=O)N2CCOCC2)C1	ZINC000039539766	518907714	/nfs/dbraw/zinc/90/77/14/518907714.db2.gz	WGAHXCGFBSVTNF-ZDUSSCGKSA-N	1	1	338.408	-0.431	50	30		EBEAMO
CC(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCOCC1	ZINC000026143885	202138577	/nfs/dbraw/zinc/13/85/77/202138577.db2.gz	YQCZKVCHIFXOLY-ZDUSSCGKSA-N	1	1	335.408	-0.276	50	30		EBEAMO
CCOCC[N@H+]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H]1CC	ZINC000069697953	203036670	/nfs/dbraw/zinc/03/66/70/203036670.db2.gz	GICGQXSZVHLKDU-ZDUSSCGKSA-N	1	1	349.435	-0.107	50	30		EBEAMO
C=CCN1CC[C@]2(CN(C(=O)C3(C(N)=O)CC3)CC[N@@H+]2C)CCC1=O	ZINC000095360648	218293123	/nfs/dbraw/zinc/29/31/23/218293123.db2.gz	WMCCFXBKETVRLM-KRWDZBQOSA-N	1	1	348.447	-0.037	50	30		EBEAMO
COc1ccnc(N2CC[NH+](CCC(=O)N(CC#N)CC#N)CC2)n1	ZINC000069533700	420952281	/nfs/dbraw/zinc/95/22/81/420952281.db2.gz	JLFDTUBNKJQQHZ-UHFFFAOYSA-N	1	1	343.391	-0.127	50	30		EBEAMO
COCC[N@H+]1CCC[C@H]1CNC(=O)N1CCN(S(C)(=O)=O)CC1	ZINC000329423398	545739853	/nfs/dbraw/zinc/73/98/53/545739853.db2.gz	GBYIGWYWVBTASB-ZDUSSCGKSA-N	1	1	348.469	-0.412	50	30		EBEAMO
CC(=O)N1CCN([C@H]2C[N@H+](CC(=O)N(C)CCC#N)C[C@@H]2C)CC1	ZINC000076055907	376076184	/nfs/dbraw/zinc/07/61/84/376076184.db2.gz	PVQPUPMJGORUDA-HOCLYGCPSA-N	1	1	335.452	-0.157	50	30		EBEAMO
C#CC[N@H+]1CCCN(C(=O)CN(C)c2ncnc3nc[nH]c32)CC1	ZINC000585117887	1128139011	/nfs/dbraw/zinc/13/90/11/1128139011.db2.gz	WXNUYMOHMCQPSB-UHFFFAOYSA-N	1	1	327.392	-0.043	50	30		EBEAMO
C#CC[N@@H+]1CCCN(C(=O)CN(C)c2ncnc3nc[nH]c32)CC1	ZINC000585117887	1128139015	/nfs/dbraw/zinc/13/90/15/1128139015.db2.gz	WXNUYMOHMCQPSB-UHFFFAOYSA-N	1	1	327.392	-0.043	50	30		EBEAMO
C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CCOC)n(C)c1=O	ZINC000008725120	376419517	/nfs/dbraw/zinc/41/95/17/376419517.db2.gz	LOOPICHUVKSVFX-UHFFFAOYSA-N	1	1	332.364	-0.075	50	30		EBEAMO
C[C@H]1C[N@H+](C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CCO1	ZINC000071821706	379353854	/nfs/dbraw/zinc/35/38/54/379353854.db2.gz	YZGFJHHPPYZDRR-LBPRGKRZSA-N	1	1	347.419	-0.355	50	30		EBEAMO
C=CCN1CC[C@@]2(CN(C(=O)Cn3ccnn3)CC[N@@H+]2C)CCC1=O	ZINC000091468957	218010956	/nfs/dbraw/zinc/01/09/56/218010956.db2.gz	ZNVQSDPRUXZFFC-QGZVFWFLSA-N	1	1	346.435	-0.011	50	30		EBEAMO
CN(C)C(=O)C[N@@H+]1CC[C@@H](NC(=O)c2cccc(C#N)c2)[C@H](O)C1	ZINC000299799892	258103699	/nfs/dbraw/zinc/10/36/99/258103699.db2.gz	VCBDZQPGYACUNU-HUUCEWRRSA-N	1	1	330.388	-0.189	50	30		EBEAMO
CN(C)C(=O)C[N@H+]1CC[C@@H](NC(=O)c2cccc(C#N)c2)[C@H](O)C1	ZINC000299799892	258103700	/nfs/dbraw/zinc/10/37/00/258103700.db2.gz	VCBDZQPGYACUNU-HUUCEWRRSA-N	1	1	330.388	-0.189	50	30		EBEAMO
C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1C[C@@H](C)O[C@H](C)C1	ZINC000025501477	379187437	/nfs/dbraw/zinc/18/74/37/379187437.db2.gz	SWPDXCMLVJLPBJ-QJPTWQEYSA-N	1	1	335.408	-0.135	50	30		EBEAMO
CC[C@@](C)(CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCOCC1	ZINC000029620320	379672907	/nfs/dbraw/zinc/67/29/07/379672907.db2.gz	OTKJETOKVOKKQV-INIZCTEOSA-N	1	1	335.408	-0.132	50	30		EBEAMO
CN1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CCN(c3ncccc3C#N)CC2)C1	ZINC000065535152	649964207	/nfs/dbraw/zinc/96/42/07/649964207.db2.gz	LRPGIDSQBUOQQA-CRAIPNDOSA-N	1	1	340.431	-0.247	50	30		EBEAMO
C=CCN1CC[C@]2(CN(C(=O)Cn3ccnn3)CC[N@@H+]2C)CCC1=O	ZINC000091468956	218011160	/nfs/dbraw/zinc/01/11/60/218011160.db2.gz	ZNVQSDPRUXZFFC-KRWDZBQOSA-N	1	1	346.435	-0.011	50	30		EBEAMO
C[NH+]1CCN(c2ccc(C=Nn3nnnc3N)cc2[N+](=O)[O-])CC1	ZINC000252629413	380129991	/nfs/dbraw/zinc/12/99/91/380129991.db2.gz	UFHRSKOAXHUFJU-UHFFFAOYSA-N	1	1	331.340	-0.203	50	30		EBEAMO
N#Cc1c[nH]c(C(=O)N2CCN(c3cc(N)[nH+]cn3)C[C@@H](O)C2)c1	ZINC000097594917	219037006	/nfs/dbraw/zinc/03/70/06/219037006.db2.gz	QXNQVIJOPOOWST-LLVKDONJSA-N	1	1	327.348	-0.418	50	30		EBEAMO
C=CCN1CC[C@@]2(CN(C(=O)Cn3cnnc3)CC[N@@H+]2C)CCC1=O	ZINC000091656205	218041134	/nfs/dbraw/zinc/04/11/34/218041134.db2.gz	LOMKDRHJSRREPR-QGZVFWFLSA-N	1	1	346.435	-0.011	50	30		EBEAMO
N#CC1(C(=O)N2CCN(c3cc(N)[nH+]cn3)C[C@@H](O)C2)CCOCC1	ZINC000097600917	219038849	/nfs/dbraw/zinc/03/88/49/219038849.db2.gz	XAHGZHMMIYIDPF-GFCCVEGCSA-N	1	1	346.391	-0.611	50	30		EBEAMO
C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1C[C@@H](C)O[C@H](C)C1	ZINC000025501486	212484017	/nfs/dbraw/zinc/48/40/17/212484017.db2.gz	SWPDXCMLVJLPBJ-IJLUTSLNSA-N	1	1	335.408	-0.135	50	30		EBEAMO
C=CCN1C(=O)NC(=O)C(=C(CC)NCCN2CC[NH2+]CC2)C1=O	ZINC000000530941	377470515	/nfs/dbraw/zinc/47/05/15/377470515.db2.gz	VFVOQDVAJQMSRL-OUKQBFOZSA-N	1	1	335.408	-0.590	50	30		EBEAMO
COCC[N@@H+](C)C[C@@H]1CN(C(=O)C2(C#N)CCOCC2)C[C@@H]1CO	ZINC000091876663	218082061	/nfs/dbraw/zinc/08/20/61/218082061.db2.gz	DBDAVRQLOGDJFW-HUUCEWRRSA-N	1	1	339.436	-0.048	50	30		EBEAMO
COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CCN(S(C)(=O)=O)CC1	ZINC000329423396	545738527	/nfs/dbraw/zinc/73/85/27/545738527.db2.gz	GBYIGWYWVBTASB-CYBMUJFWSA-N	1	1	348.469	-0.412	50	30		EBEAMO
C[NH+]1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1	ZINC000008456368	375918990	/nfs/dbraw/zinc/91/89/90/375918990.db2.gz	UFHRSKOAXHUFJU-OQLLNIDSSA-N	1	1	331.340	-0.203	50	30		EBEAMO
C=CCN1CC[C@@]2(CN(C(=O)C3(C(N)=O)CC3)CC[N@@H+]2C)CCC1=O	ZINC000095360649	380961158	/nfs/dbraw/zinc/96/11/58/380961158.db2.gz	WMCCFXBKETVRLM-QGZVFWFLSA-N	1	1	348.447	-0.037	50	30		EBEAMO
C#CCNC(=O)CNC(=O)NC[C@@H]1CCC[N@@H+](C)[C@@H]1c1cnn(C)c1	ZINC000072287172	376028798	/nfs/dbraw/zinc/02/87/98/376028798.db2.gz	GBQDPOWOOLADCJ-BBRMVZONSA-N	1	1	346.435	-0.148	50	30		EBEAMO
C#CCNC(=O)CNC(=O)NC[C@@H]1CCC[N@@H+](C)[C@H]1c1cnn(C)c1	ZINC000072287173	376029175	/nfs/dbraw/zinc/02/91/75/376029175.db2.gz	GBQDPOWOOLADCJ-XJKSGUPXSA-N	1	1	346.435	-0.148	50	30		EBEAMO
C=CCN1CC[C@@]2(CN(C(=O)Cn3cnnn3)CC[N@@H+]2C)CCC1=O	ZINC000091988564	218099838	/nfs/dbraw/zinc/09/98/38/218099838.db2.gz	CBQPIPKUIOVLHE-MRXNPFEDSA-N	1	1	347.423	-0.616	50	30		EBEAMO
C[C@@H]1C[N@H+](C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CCO1	ZINC000071821705	420532269	/nfs/dbraw/zinc/53/22/69/420532269.db2.gz	YZGFJHHPPYZDRR-GFCCVEGCSA-N	1	1	347.419	-0.355	50	30		EBEAMO
C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000025501481	379186197	/nfs/dbraw/zinc/18/61/97/379186197.db2.gz	SWPDXCMLVJLPBJ-SDDRHHMPSA-N	1	1	335.408	-0.135	50	30		EBEAMO
C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000025501481	379186203	/nfs/dbraw/zinc/18/62/03/379186203.db2.gz	SWPDXCMLVJLPBJ-SDDRHHMPSA-N	1	1	335.408	-0.135	50	30		EBEAMO
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3CC(N)=O)n(C)c1=O	ZINC000010335552	380005595	/nfs/dbraw/zinc/00/55/95/380005595.db2.gz	JRHYMVJXGUOGJA-SECBINFHSA-N	1	1	345.363	-0.675	50	30		EBEAMO
C[C@@H]1C[N@H+](CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1	ZINC000025151819	379147789	/nfs/dbraw/zinc/14/77/89/379147789.db2.gz	MJQFZLXJEIHWEY-TXEJJXNPSA-N	1	1	335.408	-0.133	50	30		EBEAMO
C#CCNC(=O)CNC(=O)NC[C@H]1CCC[N@@H+](C)[C@H]1c1cnn(C)c1	ZINC000072287175	376028567	/nfs/dbraw/zinc/02/85/67/376028567.db2.gz	GBQDPOWOOLADCJ-CZUORRHYSA-N	1	1	346.435	-0.148	50	30		EBEAMO
C=CCN1CC[C@]2(CN(C(=O)Cn3cnnn3)CC[N@@H+]2C)CCC1=O	ZINC000091988561	218099504	/nfs/dbraw/zinc/09/95/04/218099504.db2.gz	CBQPIPKUIOVLHE-INIZCTEOSA-N	1	1	347.423	-0.616	50	30		EBEAMO
N#CCCn1ncc2c1ncnc2N1CCC[N@@H+](CC(N)=O)CC1	ZINC000065534635	379107701	/nfs/dbraw/zinc/10/77/01/379107701.db2.gz	KOSJVQJULQJVEC-UHFFFAOYSA-N	1	1	328.380	-0.263	50	30		EBEAMO
N#CCCn1ncc2c1ncnc2N1CCC[N@H+](CC(N)=O)CC1	ZINC000065534635	379107707	/nfs/dbraw/zinc/10/77/07/379107707.db2.gz	KOSJVQJULQJVEC-UHFFFAOYSA-N	1	1	328.380	-0.263	50	30		EBEAMO
C#CCNC(=O)CNC(=O)NC[C@H]1CCC[N@@H+](C)[C@@H]1c1cnn(C)c1	ZINC000072287174	376028665	/nfs/dbraw/zinc/02/86/65/376028665.db2.gz	GBQDPOWOOLADCJ-CJNGLKHVSA-N	1	1	346.435	-0.148	50	30		EBEAMO
C[NH+]1CCN(C(=O)C(=NNc2ccc(C(N)=O)cc2)C(N)=S)CC1	ZINC000254626647	379599520	/nfs/dbraw/zinc/59/95/20/379599520.db2.gz	LMGJMWVHJWXGSB-UHFFFAOYSA-N	1	1	348.432	-0.387	50	30		EBEAMO
C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000025501490	379186757	/nfs/dbraw/zinc/18/67/57/379186757.db2.gz	SWPDXCMLVJLPBJ-UTUOFQBUSA-N	1	1	335.408	-0.135	50	30		EBEAMO
C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000025501490	379186764	/nfs/dbraw/zinc/18/67/64/379186764.db2.gz	SWPDXCMLVJLPBJ-UTUOFQBUSA-N	1	1	335.408	-0.135	50	30		EBEAMO
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC(N)=O)n(C)c1=O	ZINC000008725035	379839041	/nfs/dbraw/zinc/83/90/41/379839041.db2.gz	BJZFIUHVDDUBFO-UHFFFAOYSA-N	1	1	345.363	-0.846	50	30		EBEAMO
CN(C)S(=O)(=O)N[C@@H]1CC[N@H+](Cc2ccc(C#N)cc2)C[C@H]1O	ZINC000299786013	258092850	/nfs/dbraw/zinc/09/28/50/258092850.db2.gz	LOZTWRUQIXZAMG-HUUCEWRRSA-N	1	1	338.433	-0.111	50	30		EBEAMO
CN(C)S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2ccc(C#N)cc2)C[C@H]1O	ZINC000299786013	258092851	/nfs/dbraw/zinc/09/28/51/258092851.db2.gz	LOZTWRUQIXZAMG-HUUCEWRRSA-N	1	1	338.433	-0.111	50	30		EBEAMO
CC(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[NH+]1CCOCC1	ZINC000026143879	382100884	/nfs/dbraw/zinc/10/08/84/382100884.db2.gz	YQCZKVCHIFXOLY-CYBMUJFWSA-N	1	1	335.408	-0.276	50	30		EBEAMO
N#CC1(C(=O)N2CCN(c3cc(N)[nH+]cn3)C[C@H](O)C2)CCOCC1	ZINC000097600918	219039191	/nfs/dbraw/zinc/03/91/91/219039191.db2.gz	XAHGZHMMIYIDPF-LBPRGKRZSA-N	1	1	346.391	-0.611	50	30		EBEAMO
N#Cc1c[nH]c(C(=O)N2CCN(c3cc(N)[nH+]cn3)C[C@H](O)C2)c1	ZINC000097594916	219036926	/nfs/dbraw/zinc/03/69/26/219036926.db2.gz	QXNQVIJOPOOWST-NSHDSACASA-N	1	1	327.348	-0.418	50	30		EBEAMO
CN1CCc2c(C#N)c(N3CC[NH+](CCO)CC3)n3cnnc3c2C1	ZINC000013693128	419002501	/nfs/dbraw/zinc/00/25/01/419002501.db2.gz	JGSYGUFKPPHIJG-UHFFFAOYSA-N	1	1	341.419	-0.297	50	30		EBEAMO
Cn1ccnc1CN1CC[NH+](CCC(=O)N(CC#N)CC#N)CC1	ZINC000072267717	376023659	/nfs/dbraw/zinc/02/36/59/376023659.db2.gz	OZGMMSRADDQOMJ-UHFFFAOYSA-N	1	1	329.408	-0.196	50	30		EBEAMO
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