smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCCC(=O)N1C[C@H]2CC[N@H+](C)[C@H]2C[C@H]1c1ccccc1	ZINC000072134790	176322280	/nfs/dbraw/zinc/32/22/80/176322280.db2.gz	XEHSDYLENXKXTP-SQNIBIBYSA-N	1	1	298.430	3.247	3	30		CGEFMO
CN(C)CC[NH+]=C1CC(C)(C)c2cc(Cl)ccc2N1	ZINC000096908096	185128387	/nfs/dbraw/zinc/12/83/87/185128387.db2.gz	QUOHZMPLEAMKNV-UHFFFAOYSA-N	1	1	279.815	3.393	1	30		CGEFMO
C=C(C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C)C(C)C	ZINC000006495345	170207356	/nfs/dbraw/zinc/20/73/56/170207356.db2.gz	JAVCYAIBUAHAMA-ZDUSSCGKSA-N	1	1	285.391	3.158	1	30		CGEFMO
C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](CCC)C1	ZINC000006381047	170196939	/nfs/dbraw/zinc/19/69/39/170196939.db2.gz	WGQGNLHTPWDEMA-CQSZACIVSA-N	1	1	285.391	3.475	1	30		CGEFMO
C=CC[N@H+]1[C@H](C)C[C@@]2(C)C[C@@H]1Cc1ccc(O)cc12	ZINC000040375110	174248994	/nfs/dbraw/zinc/24/89/94/174248994.db2.gz	IXUZILCGFSCJRF-IFIJOSMWSA-N	1	1	257.377	3.245	1	30		CGEFMO
CCCCCCC[N@H+]1CCc2cc(O)c(O)cc2C1	ZINC000043544052	175064423	/nfs/dbraw/zinc/06/44/23/175064423.db2.gz	NPOMEWIFJUKGMV-UHFFFAOYSA-N	1	1	263.381	3.426	1	30		CGEFMO
C#CC1([NH2+]Cc2coc(-c3ccco3)n2)CCCCC1	ZINC000072174745	176333609	/nfs/dbraw/zinc/33/36/09/176333609.db2.gz	BEOWEBDCJNPNQQ-UHFFFAOYSA-N	1	1	270.332	3.360	1	30		CGEFMO
COc1ccc2c(NN=Cc3ccccn3)cc[nH+]c2c1	ZINC000045302173	175355130	/nfs/dbraw/zinc/35/51/30/175355130.db2.gz	PONYFZOBEMIHEE-YBFXNURJSA-N	1	1	278.315	3.084	1	30		CGEFMO
COc1ccc2c(NN=Cc3ccc(O)cc3)cc[nH+]c2c1	ZINC000005929152	170156590	/nfs/dbraw/zinc/15/65/90/170156590.db2.gz	URIYEAGAUYKOIT-YBFXNURJSA-N	1	1	293.326	3.395	1	30		CGEFMO
C=C(C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C)C(C)C	ZINC000006488719	170205254	/nfs/dbraw/zinc/20/52/54/170205254.db2.gz	JAVCYAIBUAHAMA-CYBMUJFWSA-N	1	1	285.391	3.158	1	30		CGEFMO
COc1ccc2c(NN=Cc3ccncc3)cc[nH+]c2c1	ZINC000045201051	175327072	/nfs/dbraw/zinc/32/70/72/175327072.db2.gz	KPKNQAMNJYAWRT-YBFXNURJSA-N	1	1	278.315	3.084	1	30		CGEFMO
C=CCOc1ccc2c3c1CC[N@H+](C)C[C@H]3CCC2	ZINC000027726621	171529940	/nfs/dbraw/zinc/52/99/40/171529940.db2.gz	JQVPPKQPXFBVHU-CQSZACIVSA-N	1	1	257.377	3.159	1	30		CGEFMO
COc1ccc2c(NN=Cc3ccc[nH]3)cc[nH+]c2c1	ZINC000043070703	174961768	/nfs/dbraw/zinc/96/17/68/174961768.db2.gz	KYZHJMTVDUFTHA-VCHYOVAHSA-N	1	1	266.304	3.018	1	30		CGEFMO
C[N@H+]1CCC[C@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045368193	175363111	/nfs/dbraw/zinc/36/31/11/175363111.db2.gz	RNUULABSDAUYCP-AWEZNQCLSA-N	1	1	253.349	3.066	1	30		CGEFMO
COc1ccc2c(NN=Cc3cccc(C)n3)cc[nH+]c2c1	ZINC000045202757	175327126	/nfs/dbraw/zinc/32/71/26/175327126.db2.gz	URCAVSDHCHGNFD-YBFXNURJSA-N	1	1	292.342	3.393	1	30		CGEFMO
Cc1cccc(Nc2ccc(C#CC(C)(C)O)cc2)[nH+]1	ZINC000071405072	176155226	/nfs/dbraw/zinc/15/52/26/176155226.db2.gz	KCYPEQGZOUORMP-UHFFFAOYSA-N	1	1	266.344	3.256	1	30		CGEFMO
C[N@H+]1CCC[C@@H](O/N=C/c2cccc(C(F)(F)F)c2)C1	ZINC000095587381	185012771	/nfs/dbraw/zinc/01/27/71/185012771.db2.gz	LXOHSHNIWNUDBG-AGZSBTIMSA-N	1	1	286.297	3.150	1	30		CGEFMO
C#CCCC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C	ZINC000027555595	171521355	/nfs/dbraw/zinc/52/13/55/171521355.db2.gz	QLVSIRINICYAHG-JVPBZIDWSA-N	1	1	283.415	3.330	1	30		CGEFMO
C=CC[N@@H+]1[C@H]2Cc3ccc(O)cc3[C@](C)(C2)C[C@@H]1C	ZINC000040375113	174249088	/nfs/dbraw/zinc/24/90/88/174249088.db2.gz	IXUZILCGFSCJRF-JDFRZJQESA-N	1	1	257.377	3.245	1	30		CGEFMO
C[N@H+]1C[C@@H](CC#N)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000005599956	170118207	/nfs/dbraw/zinc/11/82/07/170118207.db2.gz	LBMFWYCMCHRLBU-HZUKXOBISA-N	1	1	265.360	3.042	1	30		CGEFMO
N#Cc1ccc2c(c1)OC[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]21	ZINC000040656054	174365351	/nfs/dbraw/zinc/36/53/51/174365351.db2.gz	IQHWFEDHUISJOL-FUHWJXTLSA-N	1	1	290.366	3.166	1	30		CGEFMO
C[N@H+]1CCCC[C@@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C	ZINC000040712649	174381021	/nfs/dbraw/zinc/38/10/21/174381021.db2.gz	REXFUIUHSLVKMM-NIYQNQTLSA-N	1	1	261.409	3.422	1	30		CGEFMO
C[N@H+]1CCCC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045374958	175365621	/nfs/dbraw/zinc/36/56/21/175365621.db2.gz	PXHUSLYPCSVYGC-OAHLLOKOSA-N	1	1	267.376	3.456	1	30		CGEFMO
N#Cc1ccc2c(c1)[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]1CO2	ZINC000040676548	174373700	/nfs/dbraw/zinc/37/37/00/174373700.db2.gz	JLHYDFVXCXCPKN-SJLPKXTDSA-N	1	1	290.366	3.166	1	30		CGEFMO
C[C@@H]1C[N@@H+](C)[C@@H](C)C[C@@]1(O)C#Cc1cccc2ccccc12	ZINC000005276268	170082158	/nfs/dbraw/zinc/08/21/58/170082158.db2.gz	UATGXLFLKRXZBK-GUXCAODWSA-N	1	1	293.410	3.283	1	30		CGEFMO
C[N@H+]1CCCC[C@@H]1/C=C1\c2ccccc2CCC1=O	ZINC000040488567	174290367	/nfs/dbraw/zinc/29/03/67/174290367.db2.gz	IKOISXUHUSCVOV-RGHBXIHOSA-N	1	1	255.361	3.070	1	30		CGEFMO
C[N@H+]1CCCC[C@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C	ZINC000040712647	174380994	/nfs/dbraw/zinc/38/09/94/174380994.db2.gz	REXFUIUHSLVKMM-IYZGTYMFSA-N	1	1	261.409	3.422	1	30		CGEFMO
COc1ccc2c(NN=Cc3cccnc3)cc[nH+]c2c1	ZINC000045202279	175327290	/nfs/dbraw/zinc/32/72/90/175327290.db2.gz	SSIYLSLDYOKJLM-YBFXNURJSA-N	1	1	278.315	3.084	1	30		CGEFMO
C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](CCC)C1	ZINC000006381352	170196947	/nfs/dbraw/zinc/19/69/47/170196947.db2.gz	WGQGNLHTPWDEMA-AWEZNQCLSA-N	1	1	285.391	3.475	1	30		CGEFMO
O=C1/C(=C/c2ccccc2)CCCC[C@H]1C[NH+]1CCOCC1	ZINC000038242733	174137754	/nfs/dbraw/zinc/13/77/54/174137754.db2.gz	OVLPEZDNVPAPTM-UMADGWCESA-N	1	1	299.414	3.162	1	30		CGEFMO
[N-]=[N+]=Nc1ccc(C(=O)Nc2ccc3[nH+]c(N)[nH]c3c2)cc1	ZINC000045354748	175362067	/nfs/dbraw/zinc/36/20/67/175362067.db2.gz	FQPFLWHGJXPXBW-UHFFFAOYSA-N	1	1	293.290	3.339	1	30		CGEFMO
C[N@H+]1CCC[C@H](O/N=C/c2cccc(C(F)(F)F)c2)C1	ZINC000095587380	185011719	/nfs/dbraw/zinc/01/17/19/185011719.db2.gz	LXOHSHNIWNUDBG-VVSAQIQQSA-N	1	1	286.297	3.150	1	30		CGEFMO
C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)[N@@H+](C)CC3	ZINC000045366992	175363090	/nfs/dbraw/zinc/36/30/90/175363090.db2.gz	SIOFUKNCUIDAPQ-QGZVFWFLSA-N	1	1	289.378	3.451	1	30	in-vitro	CGEFMO
C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1CCC	ZINC000006381074	170196792	/nfs/dbraw/zinc/19/67/92/170196792.db2.gz	WKPOQSWCUHFVGV-CQSZACIVSA-N	1	1	285.391	3.302	1	30		CGEFMO
C[N@H+]1CCCC[C@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045374962	175365717	/nfs/dbraw/zinc/36/57/17/175365717.db2.gz	PXHUSLYPCSVYGC-HNNXBMFYSA-N	1	1	267.376	3.456	1	30		CGEFMO
O=C1/C(=C/c2ccccc2)CCCC[C@@H]1C[NH+]1CCOCC1	ZINC000038242732	174137641	/nfs/dbraw/zinc/13/76/41/174137641.db2.gz	OVLPEZDNVPAPTM-UWXVCKHVSA-N	1	1	299.414	3.162	1	30		CGEFMO
C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1CCC	ZINC000006381372	170196717	/nfs/dbraw/zinc/19/67/17/170196717.db2.gz	WKPOQSWCUHFVGV-AWEZNQCLSA-N	1	1	285.391	3.302	1	30		CGEFMO
CCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1	ZINC000038695918	174153004	/nfs/dbraw/zinc/15/30/04/174153004.db2.gz	PUEDSFWLDTWPQJ-SFHVURJKSA-N	1	1	271.428	3.325	1	30		CGEFMO
CC(C)=NO[C@@H](C)CN1CCCc2[nH+]c(C)c(C)cc21	ZINC000003964982	535371934	/nfs/dbraw/zinc/37/19/34/535371934.db2.gz	OWZIAVBZADURFF-ZDUSSCGKSA-N	1	1	275.396	3.252	1	30		CGEFMO
Cc1[nH+]ccn1/C(=N\O)c1cccnc1Oc1ccccc1	ZINC000072101821	176315742	/nfs/dbraw/zinc/31/57/42/176315742.db2.gz	JTEHXNPXPTZGHD-CYVLTUHYSA-N	1	1	294.314	3.063	1	30		CGEFMO
CCCCCCCCCCCCCC(=O)NC(CN)C[NH3+]	ZINC000043352394	175020359	/nfs/dbraw/zinc/02/03/59/175020359.db2.gz	OJTHIEYLGBDOHW-UHFFFAOYSA-N	1	1	299.503	3.090	1	30		CGEFMO
C#CC(CC)(CC)[NH2+]Cc1coc(-c2ccc(O)cc2)n1	ZINC000072101831	176316111	/nfs/dbraw/zinc/31/61/11/176316111.db2.gz	SUVSSSYJQXOJRB-UHFFFAOYSA-N	1	1	284.359	3.329	1	30		CGEFMO
C[N@H+]1CCC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045368190	175363216	/nfs/dbraw/zinc/36/32/16/175363216.db2.gz	RNUULABSDAUYCP-CQSZACIVSA-N	1	1	253.349	3.066	1	30		CGEFMO