smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCSc1nc2c(c(-c3ccc(OC)c(OC)c3)c1C#N)CN(C)CC2	ZINC000040569864	205073097	/nfs/dbraw/zinc/07/30/97/205073097.db2.gz	UAFMNPBXPIQOIQ-UHFFFAOYSA-N	0	3	369.490	3.737	10	30		FHEEHN
CN(Cc1nccs1)[C@@H]1CC12CCN(Cc1ccc(C#N)s1)CC2	ZINC000275690316	523603331	/nfs/dbraw/zinc/60/33/31/523603331.db2.gz	MNVWUDGZUIAQAE-MRXNPFEDSA-N	0	3	358.536	3.563	10	30		FHEEHN
CCOC(=O)[C@@H]1CN(Cc2ccccc2Cl)C[C@@H]1c1ccccc1C#N	ZINC000085348063	570536330	/nfs/dbraw/zinc/53/63/30/570536330.db2.gz	VDLRKMMYPPMKKT-RTBURBONSA-N	0	3	368.864	3.990	10	30		FHEEHN
N#CCc1nc2c(ccnc2Cl)n1C1CCN(Cc2ccccc2)CC1	ZINC000149793731	206143507	/nfs/dbraw/zinc/14/35/07/206143507.db2.gz	AUQPLWLSMNHQLN-UHFFFAOYSA-N	0	3	365.868	3.988	10	30		FHEEHN
C(#Cc1ccccc1CN[C@@H]1CCCN(c2ncccn2)C1)c1ccccc1	ZINC000011874234	132373368	/nfs/dbraw/zinc/37/33/68/132373368.db2.gz	UIHRGQFGJMZEPM-HSZRJFAPSA-N	0	3	368.484	3.635	10	30		FHEEHN
CN(Cc1nccs1)[C@H]1CC12CCN(Cc1ccc(C#N)s1)CC2	ZINC000275690312	523603859	/nfs/dbraw/zinc/60/38/59/523603859.db2.gz	MNVWUDGZUIAQAE-INIZCTEOSA-N	0	3	358.536	3.563	10	30		FHEEHN
CN(Cc1nccs1)[C@H]1CC12CCN(Cc1cccc(C#N)c1)CC2	ZINC000275548184	523604774	/nfs/dbraw/zinc/60/47/74/523604774.db2.gz	FVGZZYGYUVCBJH-SFHVURJKSA-N	0	3	352.507	3.501	10	30		FHEEHN
C=CCC(=O)N(CC(C)C)CC1CCN(Cc2ccccc2OC)CC1	ZINC000015068564	518684119	/nfs/dbraw/zinc/68/41/19/518684119.db2.gz	QPYNWWWEJOXAJU-UHFFFAOYSA-N	0	3	358.526	3.968	10	30		FHEEHN
Cc1ccc(OC[C@H]2CCCN(Cc3ccc(C#CCO)s3)C2)cc1	ZINC000055359963	525439114	/nfs/dbraw/zinc/43/91/14/525439114.db2.gz	ZZEGQDSPDVJGCO-SFHVURJKSA-N	0	3	355.503	3.691	10	30		FHEEHN
CN(Cc1cc(C#N)ccc1F)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328645713	571325852	/nfs/dbraw/zinc/32/58/52/571325852.db2.gz	SILZKTSAVXGCPM-CYBMUJFWSA-N	0	3	366.362	3.607	10	30		FHEEHN
CN(Cc1cc(C#N)ccc1F)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328646081	571326051	/nfs/dbraw/zinc/32/60/51/571326051.db2.gz	SILZKTSAVXGCPM-ZDUSSCGKSA-N	0	3	366.362	3.607	10	30		FHEEHN
N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)cc2F)cc1	ZINC000040575401	208256789	/nfs/dbraw/zinc/25/67/89/208256789.db2.gz	FJGMRQQOTBNXHV-UHFFFAOYSA-N	0	3	364.380	3.558	10	30		FHEEHN
CN(Cc1nccs1)[C@@H]1CC12CCN(Cc1ccc(C#N)cc1)CC2	ZINC000275772076	570725200	/nfs/dbraw/zinc/72/52/00/570725200.db2.gz	RILYWNBWADKCIE-GOSISDBHSA-N	0	3	352.507	3.501	10	30		FHEEHN
OCC#Cc1ccc(CN2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1	ZINC000065531197	571074180	/nfs/dbraw/zinc/07/41/80/571074180.db2.gz	WVIHVYHUCMYTCN-DEOSSOPVSA-N	0	3	359.469	3.861	10	30		FHEEHN
COc1ccc([C@H](N[C@@H](C)C(=O)Nc2ccccc2C#N)C(C)C)cc1	ZINC000011097016	207310127	/nfs/dbraw/zinc/31/01/27/207310127.db2.gz	WTOJGZLBZIDWMW-MGPUTAFESA-N	0	3	351.450	3.881	10	30		FHEEHN
C=CCC[C@@H](CN1CCCOCC1)Oc1ccc(-c2ccccc2)nn1	ZINC000072473082	263424275	/nfs/dbraw/zinc/42/42/75/263424275.db2.gz	OVRRWDZMNRSHCP-IBGZPJMESA-N	0	3	353.466	3.580	10	30		FHEEHN
CCCN(CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000044699420	570898585	/nfs/dbraw/zinc/89/85/85/570898585.db2.gz	MQLQZGCILBTUPB-HSZRJFAPSA-N	0	3	371.521	3.733	10	30	in-vitro	FHEEHN
CCCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	ZINC000044699421	571210445	/nfs/dbraw/zinc/21/04/45/571210445.db2.gz	MQLQZGCILBTUPB-QHCPKHFHSA-N	0	3	371.521	3.733	10	30	in-vitro	FHEEHN
C(#Cc1ccccc1CN[C@H]1CCCN(c2ncccn2)C1)c1ccccc1	ZINC000011874235	132373389	/nfs/dbraw/zinc/37/33/89/132373389.db2.gz	UIHRGQFGJMZEPM-QHCPKHFHSA-N	0	3	368.484	3.635	10	30		FHEEHN
C=CCCN(C1=NCCN1)c1c(Br)cccc1Br	ZINC000028234232	210162696	/nfs/dbraw/zinc/16/26/96/210162696.db2.gz	UMCUXPZLAXDTER-UHFFFAOYSA-N	0	3	373.092	3.553	10	30		FHEEHN
CN(Cc1nccs1)[C@H]1CC12CCN(Cc1ccc(C#N)cc1)CC2	ZINC000275772078	570725240	/nfs/dbraw/zinc/72/52/40/570725240.db2.gz	RILYWNBWADKCIE-SFHVURJKSA-N	0	3	352.507	3.501	10	30		FHEEHN
C=CCC[C@@H](CN1CCCOCC1)Oc1ccc2cccc(OC)c2n1	ZINC000072470727	571053661	/nfs/dbraw/zinc/05/36/61/571053661.db2.gz	YCHIWYRAVHUSOP-SFHVURJKSA-N	0	3	356.466	3.679	10	30		FHEEHN
C(#Cc1cncnc1)c1ccc(CN2CCC[C@@H](Nc3ccccc3)C2)cc1	ZINC000011821408	210140230	/nfs/dbraw/zinc/14/02/30/210140230.db2.gz	ZOIOLAYERJINDZ-XMMPIXPASA-N	0	3	368.484	3.953	10	30		FHEEHN
OCC#Cc1ccc(CN2CCC[C@@]3(C=Cc4ccccc4O3)CC2)cc1	ZINC000065531200	210099239	/nfs/dbraw/zinc/09/92/39/210099239.db2.gz	WVIHVYHUCMYTCN-XMMPIXPASA-N	0	3	359.469	3.861	10	30		FHEEHN
CN(Cc1nccs1)[C@@H]1CC12CCN(Cc1cccc(C#N)c1)CC2	ZINC000275548181	523603774	/nfs/dbraw/zinc/60/37/74/523603774.db2.gz	FVGZZYGYUVCBJH-GOSISDBHSA-N	0	3	352.507	3.501	10	30		FHEEHN
C=CCC[C@H](CN1CCCOCC1)Oc1ccc(-c2ccccc2)nn1	ZINC000072473083	571053880	/nfs/dbraw/zinc/05/38/80/571053880.db2.gz	OVRRWDZMNRSHCP-LJQANCHMSA-N	0	3	353.466	3.580	10	30		FHEEHN
CCOC(=O)[C@@H]1CN(Cc2ccccc2Cl)C[C@H]1c1ccccc1C#N	ZINC000085348066	521140623	/nfs/dbraw/zinc/14/06/23/521140623.db2.gz	VDLRKMMYPPMKKT-RBUKOAKNSA-N	0	3	368.864	3.990	10	30		FHEEHN
C=CCC[C@H](CN1CCCOCC1)Oc1ccc2cccc(OC)c2n1	ZINC000072470729	571053841	/nfs/dbraw/zinc/05/38/41/571053841.db2.gz	YCHIWYRAVHUSOP-GOSISDBHSA-N	0	3	356.466	3.679	10	30		FHEEHN
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc21	ZINC000105152039	222365664	/nfs/dbraw/zinc/36/56/64/222365664.db2.gz	LBXIBQQYUBUMMK-AJAKECSLSA-N	0	3	366.461	3.744	10	30		FHEEHN
CCCCCCCCCCN1CCOCCOCCOCCOCC1	ZINC000111890225	520019041	/nfs/dbraw/zinc/01/90/41/520019041.db2.gz	OQYMCCVEJUOMCX-UHFFFAOYSA-N	0	3	359.551	3.509	10	30		FHEEHN