smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C)c(S(=O)(=O)N=C(N)NCCC[C@H](N)C(=O)[O-])c(C)c1C	ZINC000002522598	570289581	/nfs/dbraw/zinc/28/95/81/570289581.db2.gz	FUSAEZSSVDNYPO-LBPRGKRZSA-N	-1	3	386.474	0.406	50	30		GCEAHM
C=CCN(CC=C)C(=O)COC(=O)Cn1cc(Br)c(=O)[n-]c1=O	ZINC000006851361	570787305	/nfs/dbraw/zinc/78/73/05/570787305.db2.gz	AKIHFVOJUYDBCD-UHFFFAOYSA-N	-1	3	386.202	0.043	50	30		GCEAHM
CCS(=O)(=O)N1CCC(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000032907623	570907873	/nfs/dbraw/zinc/90/78/73/570907873.db2.gz	OSBDJAWEYGVYHW-UHFFFAOYSA-N	-1	3	394.497	0.726	50	30		GCEAHM
N#Cc1cnc(N2CCC([C@@]3(c4cccnc4)NC(=O)[N-]C3=O)CC2)nc1N	ZINC000067755765	136164979	/nfs/dbraw/zinc/16/49/79/136164979.db2.gz	WTPANVRMSLLIIS-SFHVURJKSA-N	-1	3	378.396	0.277	50	30		GCEAHM
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[n-]c(=O)n1	ZINC000040119449	210775091	/nfs/dbraw/zinc/77/50/91/210775091.db2.gz	HCWFWWBBHMSGQK-UHFFFAOYSA-N	-1	3	387.421	0.509	50	30		GCEAHM
C=CCNC(=O)CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1	ZINC000012409365	570236747	/nfs/dbraw/zinc/23/67/47/570236747.db2.gz	ONOCDNQMDIKQMZ-UHFFFAOYSA-N	-1	3	395.423	0.600	50	30		GCEAHM
CN(C)c1nc(C[N-]S(=O)(=O)c2ccc(C#N)cc2)nc(N2CCCC2)n1	ZINC000575605565	570328807	/nfs/dbraw/zinc/32/88/07/570328807.db2.gz	BUQJANRNZFGHDJ-UHFFFAOYSA-N	-1	3	387.469	0.888	50	30		GCEAHM
Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000005219590	204120096	/nfs/dbraw/zinc/12/00/96/204120096.db2.gz	ZCGWZLSEJLREGJ-OMCISZLKSA-N	-1	3	393.201	0.874	50	30		GCEAHM
C#CCNC(=O)COC(=O)[C@@H]([N-]S(=O)(=O)/C=C\c1ccccc1)C(C)C	ZINC000096893602	518275171	/nfs/dbraw/zinc/27/51/71/518275171.db2.gz	UVLUPJFYMOGGAR-LUJNMSEFSA-N	-1	3	378.450	0.894	50	30		GCEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCC3(CC1)C(=O)NCCN3C)C2	ZINC000067649148	570504972	/nfs/dbraw/zinc/50/49/72/570504972.db2.gz	GIYSZTFVLAIMDG-AWEZNQCLSA-N	-1	3	387.484	0.521	50	30		GCEAHM
C[C@H](O)Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c([O-])nc(=O)n2C	ZINC000004370873	570626519	/nfs/dbraw/zinc/62/65/19/570626519.db2.gz	HPTPTXNARYRHFO-LOMXTUQMSA-N	-1	3	385.428	0.316	50	30		GCEAHM
C#CCNC(=O)COC(=O)[C@@H]([N-]S(=O)(=O)/C=C/c1ccccc1)C(C)C	ZINC000015341440	1192706659	/nfs/dbraw/zinc/70/66/59/1192706659.db2.gz	UVLUPJFYMOGGAR-JICACKBISA-N	-1	3	378.450	0.894	50	30		GCEAHM
CCOc1cc(C=NNC(N)=N[N+](=O)[O-])cc(I)c1[O-]	ZINC000005009653	204101941	/nfs/dbraw/zinc/10/19/41/204101941.db2.gz	YOZDJFFVYCKFCO-WLRTZDKTSA-N	-1	3	393.141	0.825	50	30		GCEAHM
N#CC1(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)CCCCC1	ZINC000004407147	526436199	/nfs/dbraw/zinc/43/61/99/526436199.db2.gz	ZVHJDYPFSYRXQW-UHFFFAOYSA-N	-1	3	384.392	0.988	50	30		GCEAHM
C[C@@H](O)Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c([O-])nc(=O)n2C	ZINC000004370875	570626579	/nfs/dbraw/zinc/62/65/79/570626579.db2.gz	HPTPTXNARYRHFO-YXZFXQPTSA-N	-1	3	385.428	0.316	50	30		GCEAHM
C=CCNC(=S)NN=c1nc(N2CCCCC2)nc(N2CCOCC2)[n-]1	ZINC000013945826	212098377	/nfs/dbraw/zinc/09/83/77/212098377.db2.gz	OTMSNILVHMYNLZ-UHFFFAOYSA-N	-1	3	378.506	0.676	50	30		GCEAHM
CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cc(OC)cc(OC)c2)n1	ZINC000020028223	520903904	/nfs/dbraw/zinc/90/39/04/520903904.db2.gz	YXXMARMYCTYSBS-UHFFFAOYSA-N	-1	3	375.385	0.951	50	30		GCEAHM
CN(C)C(=O)N1C[C@@H]2CN(Cc3ccc(C#CCO)s3)C[C@]2(C(=O)[O-])C1	ZINC000096131166	524003760	/nfs/dbraw/zinc/00/37/60/524003760.db2.gz	ZIXUVWXZGIGOGE-UGSOOPFHSA-N	-1	3	377.466	0.592	50	30		GCEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(OCC(N)=O)cc2)c1	ZINC000032577543	524875056	/nfs/dbraw/zinc/87/50/56/524875056.db2.gz	ILZQVMQPGNPASF-GRSHGNNSSA-N	-1	3	393.421	0.880	50	30		GCEAHM
COc1ccc(S(=O)(=O)N(CC#N)C2CC2)cc1[C@]1(C)NC(=O)[N-]C1=O	ZINC000057991080	570705387	/nfs/dbraw/zinc/70/53/87/570705387.db2.gz	WQRFQUVAVHWHAR-INIZCTEOSA-N	-1	3	378.410	0.426	50	30		GCEAHM
COc1ccc(S(=O)(=O)N(CC#N)C2CC2)cc1[C@@]1(C)NC(=O)[N-]C1=O	ZINC000057991082	570705341	/nfs/dbraw/zinc/70/53/41/570705341.db2.gz	WQRFQUVAVHWHAR-MRXNPFEDSA-N	-1	3	378.410	0.426	50	30		GCEAHM
C#CCNC(=O)CCNC(=O)c1cc(C(C)C)nc2c1c(=O)[n-]c(=O)n2CCC	ZINC000062580935	570670365	/nfs/dbraw/zinc/67/03/65/570670365.db2.gz	FLDXLASUEYKICA-UHFFFAOYSA-N	-1	3	399.451	0.488	50	30		GCEAHM
N#CCCN1CCN(C[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1	ZINC000071283442	526459311	/nfs/dbraw/zinc/45/93/11/526459311.db2.gz	UNFWEAIRPOIYTI-CQSZACIVSA-N	-1	3	388.424	0.976	50	30		GCEAHM
N#CCN(CC#N)S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1	ZINC000095947879	530921186	/nfs/dbraw/zinc/92/11/86/530921186.db2.gz	KPUOKLVVQVQXNY-UHFFFAOYSA-N	-1	3	396.372	0.565	50	30		GCEAHM
N#Cc1ccsc1NC(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000009032489	221068121	/nfs/dbraw/zinc/06/81/21/221068121.db2.gz	RSPVDEDJIGWXSA-UHFFFAOYSA-N	-1	3	384.373	0.805	50	30		GCEAHM
C=CCn1c(Oc2ccc(-c3nnn[n-]3)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012427892	570237543	/nfs/dbraw/zinc/23/75/43/570237543.db2.gz	NNSXNFKHHUZEHP-UHFFFAOYSA-N	-1	3	380.368	0.592	50	30		GCEAHM
C=CCn1c(Oc2ccc(-c3nn[n-]n3)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012427892	570237546	/nfs/dbraw/zinc/23/75/46/570237546.db2.gz	NNSXNFKHHUZEHP-UHFFFAOYSA-N	-1	3	380.368	0.592	50	30		GCEAHM
COc1cccc(C(=O)NN2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)c1	ZINC000006016672	570814383	/nfs/dbraw/zinc/81/43/83/570814383.db2.gz	BXNTVMJVYKWNLJ-UHFFFAOYSA-N	-1	3	391.387	0.789	50	30		GCEAHM
C#CCNC(=O)COC(=O)[C@H]([N-]S(=O)(=O)/C=C/c1ccccc1)C(C)C	ZINC000039983774	1189390902	/nfs/dbraw/zinc/39/09/02/1189390902.db2.gz	UVLUPJFYMOGGAR-DPCFLFMUSA-N	-1	3	378.450	0.894	50	30		GCEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCC3(CC1)C(=O)NCCN3C)C2	ZINC000067649146	207381546	/nfs/dbraw/zinc/38/15/46/207381546.db2.gz	GIYSZTFVLAIMDG-CQSZACIVSA-N	-1	3	387.484	0.521	50	30		GCEAHM
N#CCCN1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1	ZINC000071283441	526459298	/nfs/dbraw/zinc/45/92/98/526459298.db2.gz	UNFWEAIRPOIYTI-AWEZNQCLSA-N	-1	3	388.424	0.976	50	30		GCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(N)(=O)=O)s1	ZINC000011204682	221112527	/nfs/dbraw/zinc/11/25/27/221112527.db2.gz	LZQKAMGECRMNFV-UHFFFAOYSA-N	-1	3	394.478	0.821	50	30		GCEAHM
N#Cc1cnc(N2CCC([C@]3(c4cccnc4)NC(=O)[N-]C3=O)CC2)nc1N	ZINC000067755760	136164894	/nfs/dbraw/zinc/16/48/94/136164894.db2.gz	WTPANVRMSLLIIS-GOSISDBHSA-N	-1	3	378.396	0.277	50	30		GCEAHM
N#Cc1ccc(N2CCN(C(=O)c3cc(-n4cnnn4)ccc3[O-])CC2=O)cc1	ZINC000077438663	136172220	/nfs/dbraw/zinc/17/22/20/136172220.db2.gz	PFOIOEYSYNXHBY-UHFFFAOYSA-N	-1	3	389.375	0.729	50	30		GCEAHM
C#CCNC(=O)COC(=O)[C@H]([N-]S(=O)(=O)/C=C\c1ccccc1)C(C)C	ZINC000096893603	518274748	/nfs/dbraw/zinc/27/47/48/518274748.db2.gz	UVLUPJFYMOGGAR-XSLBHYSZSA-N	-1	3	378.450	0.894	50	30		GCEAHM
C=CCNC(=O)c1ccccc1NC(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C	ZINC000036392351	518944027	/nfs/dbraw/zinc/94/40/27/518944027.db2.gz	DSXDNCOEROPZSG-UHFFFAOYSA-N	-1	3	379.376	0.790	50	30		GCEAHM