smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1	ZINC000020464223	524011514	/nfs/dbraw/zinc/01/15/14/524011514.db2.gz	YYSRLTVPJNDHLT-VXKWHMMOSA-N	1	2	438.491	4.328	40	30	biogenic,in-vitro	IIEBLO
C[N@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1	ZINC000020464223	524011515	/nfs/dbraw/zinc/01/15/15/524011515.db2.gz	YYSRLTVPJNDHLT-VXKWHMMOSA-N	1	2	438.491	4.328	40	30	biogenic,in-vitro	IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OCCC	ZINC000261362983	569315675	/nfs/dbraw/zinc/31/56/75/569315675.db2.gz	FPAXZIUVWXCQSF-QHCPKHFHSA-O	1	2	449.556	4.117	40	30		IIEBLO
C[C@H]1C[N@H+](Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@@H](C)C/C1=N/O	ZINC000014944629	556459317	/nfs/dbraw/zinc/45/93/17/556459317.db2.gz	VATANKJRNTVBNT-IIYYGPOJSA-N	1	2	435.553	4.260	40	30		IIEBLO
C[C@H]1C[N@@H+](Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@@H](C)C/C1=N/O	ZINC000014944629	556459323	/nfs/dbraw/zinc/45/93/23/556459323.db2.gz	VATANKJRNTVBNT-IIYYGPOJSA-N	1	2	435.553	4.260	40	30		IIEBLO
CCOc1ccc2nc3c(cc2c1)CN(C[C@H]1CCCO1)/C(=[NH+]\C[C@H]1CCCO1)S3	ZINC000004858464	521308798	/nfs/dbraw/zinc/30/87/98/521308798.db2.gz	MCOSBFAMNGORSC-VCFAFQNUSA-N	1	2	427.570	4.255	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C)s1	ZINC000261362276	569315652	/nfs/dbraw/zinc/31/56/52/569315652.db2.gz	CPBFTZPABZRTKL-HXUWFJFHSA-O	1	2	425.559	4.088	40	30		IIEBLO
C=CCOc1ccc([C@H]2N(C(=O)CCC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1	ZINC000261364590	569315737	/nfs/dbraw/zinc/31/57/37/569315737.db2.gz	MLAGOCJDZCGQHA-QHCPKHFHSA-O	1	2	449.556	4.117	40	30		IIEBLO
O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)cc1	ZINC000059488797	557825829	/nfs/dbraw/zinc/82/58/29/557825829.db2.gz	MXCISCJGDZRDST-JJIBRWJFSA-N	1	2	446.467	4.276	40	30		IIEBLO
N#Cc1cccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)c1	ZINC000015675872	560095700	/nfs/dbraw/zinc/09/57/00/560095700.db2.gz	KKQXOUIQASABKM-IBGZPJMESA-N	1	2	445.870	4.316	40	30	biogenic,in-vitro	IIEBLO
N#Cc1cccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)c1	ZINC000015675872	560095702	/nfs/dbraw/zinc/09/57/02/560095702.db2.gz	KKQXOUIQASABKM-IBGZPJMESA-N	1	2	445.870	4.316	40	30	biogenic,in-vitro	IIEBLO
CCOc1ccc2nc3c(cc2c1)CN(C[C@@H]1CCCO1)/C(=[NH+]\C[C@H]1CCCO1)S3	ZINC000004858460	556824591	/nfs/dbraw/zinc/82/45/91/556824591.db2.gz	MCOSBFAMNGORSC-CBGCSSRTSA-N	1	2	427.570	4.255	40	30		IIEBLO
C[C@@H]1C[N@H+](Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@H](C)C/C1=N/O	ZINC000014944630	556459516	/nfs/dbraw/zinc/45/95/16/556459516.db2.gz	VATANKJRNTVBNT-VEVZTAFNSA-N	1	2	435.553	4.260	40	30		IIEBLO
C[C@@H]1C[N@@H+](Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@H](C)C/C1=N/O	ZINC000014944630	556459519	/nfs/dbraw/zinc/45/95/19/556459519.db2.gz	VATANKJRNTVBNT-VEVZTAFNSA-N	1	2	435.553	4.260	40	30		IIEBLO
CSc1ncc(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cn1	ZINC000585294914	568633214	/nfs/dbraw/zinc/63/32/14/568633214.db2.gz	VXXHGSSZNZHUQB-FQEVSTJZSA-N	1	2	432.557	4.034	40	30		IIEBLO
CSc1ncc(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cn1	ZINC000585294914	568633217	/nfs/dbraw/zinc/63/32/17/568633217.db2.gz	VXXHGSSZNZHUQB-FQEVSTJZSA-N	1	2	432.557	4.034	40	30		IIEBLO
N#Cc1c(F)cccc1NC(=O)C[NH+]1CCC(c2cccc(Nc3ccccn3)n2)CC1	ZINC000257270241	568697878	/nfs/dbraw/zinc/69/78/78/568697878.db2.gz	MTHAMLMJIRLJGQ-UHFFFAOYSA-N	1	2	430.487	4.049	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Cl)c(O)c(OCC)c1	ZINC000261361601	569315487	/nfs/dbraw/zinc/31/54/87/569315487.db2.gz	AFYLBUVVMOVQTO-LJQANCHMSA-O	1	2	443.936	4.145	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OCCC	ZINC000261362980	569315673	/nfs/dbraw/zinc/31/56/73/569315673.db2.gz	FPAXZIUVWXCQSF-HSZRJFAPSA-O	1	2	449.556	4.117	40	30		IIEBLO
C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](C)c2cc(OC)ccc2OC)CC1	ZINC000012116509	519267191	/nfs/dbraw/zinc/26/71/91/519267191.db2.gz	RFVISROPFRBXQG-SFHVURJKSA-N	1	2	448.567	4.333	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OCC)c(C)c1	ZINC000261363058	569315542	/nfs/dbraw/zinc/31/55/42/569315542.db2.gz	FSLMKCKSZLOHLQ-HSZRJFAPSA-O	1	2	449.556	4.035	40	30		IIEBLO
CC[NH+](CC)c1ccc(O)c(/C=N/N2C(=O)/C(=C/c3ccco3)N=C2c2ccccc2)c1	ZINC000008856636	569291281	/nfs/dbraw/zinc/29/12/81/569291281.db2.gz	VGYYSZPZSXGFFC-NMVQVFOTSA-N	1	2	428.492	4.495	40	30		IIEBLO
C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](C)c2cc(OC)ccc2OC)CC1	ZINC000012116508	519267489	/nfs/dbraw/zinc/26/74/89/519267489.db2.gz	RFVISROPFRBXQG-GOSISDBHSA-N	1	2	448.567	4.333	40	30		IIEBLO
C=CCn1c2nn(C[N@@H+]3CCCC[C@H]3Cc3ccccc3)c(=S)n2c2ccccc2c1=O	ZINC000058158685	519274244	/nfs/dbraw/zinc/27/42/44/519274244.db2.gz	RJYLTRIXKLETPP-FQEVSTJZSA-N	1	2	445.592	4.421	40	30		IIEBLO
C=CCn1c2nn(C[N@H+]3CCCC[C@H]3Cc3ccccc3)c(=S)n2c2ccccc2c1=O	ZINC000058158685	519274249	/nfs/dbraw/zinc/27/42/49/519274249.db2.gz	RJYLTRIXKLETPP-FQEVSTJZSA-N	1	2	445.592	4.421	40	30		IIEBLO
CCOc1ccc2nc3c(cc2c1)CN(C[C@@H]1CCCO1)/C(=[NH+]\C[C@@H]1CCCO1)S3	ZINC000004858458	521308881	/nfs/dbraw/zinc/30/88/81/521308881.db2.gz	MCOSBFAMNGORSC-PONTWAKMSA-N	1	2	427.570	4.255	40	30		IIEBLO
CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCSC2=[NH+]c2ccc(OCC)cc2)c1C	ZINC000012555722	521375262	/nfs/dbraw/zinc/37/52/62/521375262.db2.gz	FTONMWCGLBGFLB-ZNTNEXAZSA-N	1	2	429.542	4.126	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccccc1Cl	ZINC000261365116	557125897	/nfs/dbraw/zinc/12/58/97/557125897.db2.gz	QDNJMXZDHBQNPA-OAQYLSRUSA-O	1	2	439.948	4.372	40	30		IIEBLO
N#Cc1ccc(Nc2cccc(C3CC[NH+](CC(=O)Nc4ccccc4F)CC3)n2)nc1	ZINC000257271773	569301881	/nfs/dbraw/zinc/30/18/81/569301881.db2.gz	MZSSUBKYZBSNTH-UHFFFAOYSA-N	1	2	430.487	4.049	40	30		IIEBLO
CC[N@@H+]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CCCC5)c(N)c3cc2C1	ZINC000020528948	521725089	/nfs/dbraw/zinc/72/50/89/521725089.db2.gz	AQZRWTOERVNZNA-UHFFFAOYSA-N	1	2	437.594	4.321	40	30		IIEBLO
CC[N@H+]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CCCC5)c(N)c3cc2C1	ZINC000020528948	521725090	/nfs/dbraw/zinc/72/50/90/521725090.db2.gz	AQZRWTOERVNZNA-UHFFFAOYSA-N	1	2	437.594	4.321	40	30		IIEBLO
C#CCOc1ccc(C[N@@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OCC	ZINC000019532195	568854720	/nfs/dbraw/zinc/85/47/20/568854720.db2.gz	JTFBZADIOAGAIE-UHFFFAOYSA-N	1	2	434.584	4.169	40	30		IIEBLO
C#CCOc1ccc(C[N@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OCC	ZINC000019532195	568854722	/nfs/dbraw/zinc/85/47/22/568854722.db2.gz	JTFBZADIOAGAIE-UHFFFAOYSA-N	1	2	434.584	4.169	40	30		IIEBLO
C=CCn1c2nn(C[N@@H+]3CCCC[C@@H]3Cc3ccccc3)c(=S)n2c2ccccc2c1=O	ZINC000058158684	519273356	/nfs/dbraw/zinc/27/33/56/519273356.db2.gz	RJYLTRIXKLETPP-HXUWFJFHSA-N	1	2	445.592	4.421	40	30		IIEBLO
C=CCn1c2nn(C[N@H+]3CCCC[C@@H]3Cc3ccccc3)c(=S)n2c2ccccc2c1=O	ZINC000058158684	519273366	/nfs/dbraw/zinc/27/33/66/519273366.db2.gz	RJYLTRIXKLETPP-HXUWFJFHSA-N	1	2	445.592	4.421	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1c(F)cccc1Cl	ZINC000261363209	557125912	/nfs/dbraw/zinc/12/59/12/557125912.db2.gz	GLBNAJXHMMVAMF-HXUWFJFHSA-O	1	2	443.911	4.121	40	30		IIEBLO
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CC[NH+]1CCOCC1	ZINC000020111438	557515540	/nfs/dbraw/zinc/51/55/40/557515540.db2.gz	ZXZKPBXOLRXLDZ-IXKNJLPQSA-N	1	2	429.601	4.152	40	30		IIEBLO
CSc1ncc(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cn1	ZINC000585294916	568633031	/nfs/dbraw/zinc/63/30/31/568633031.db2.gz	VXXHGSSZNZHUQB-HXUWFJFHSA-N	1	2	432.557	4.034	40	30		IIEBLO
CSc1ncc(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cn1	ZINC000585294916	568633034	/nfs/dbraw/zinc/63/30/34/568633034.db2.gz	VXXHGSSZNZHUQB-HXUWFJFHSA-N	1	2	432.557	4.034	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(C)s1	ZINC000261362275	568922488	/nfs/dbraw/zinc/92/24/88/568922488.db2.gz	CPBFTZPABZRTKL-FQEVSTJZSA-O	1	2	425.559	4.088	40	30		IIEBLO
COc1ccc(C=NNC(=S)Nc2ccccc2)cc1CSC1=[NH+][C@@H]2C=CC=C[C@@H]2N1	ZINC000008781254	569290651	/nfs/dbraw/zinc/29/06/51/569290651.db2.gz	OQLDQWYNVUEHJE-JEBWWYPVSA-N	1	2	449.605	4.071	40	30		IIEBLO
N#Cc1cccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)c1	ZINC000015707259	560096750	/nfs/dbraw/zinc/09/67/50/560096750.db2.gz	YRBQNQLYPFHTMH-FQEVSTJZSA-N	1	2	434.862	4.423	40	30	biogenic,in-vitro	IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OCC)c(C)c1	ZINC000261363060	569315607	/nfs/dbraw/zinc/31/56/07/569315607.db2.gz	FSLMKCKSZLOHLQ-QHCPKHFHSA-O	1	2	449.556	4.035	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(F)cccc1Cl	ZINC000261363207	569315660	/nfs/dbraw/zinc/31/56/60/569315660.db2.gz	GLBNAJXHMMVAMF-FQEVSTJZSA-O	1	2	443.911	4.121	40	30		IIEBLO
C[C@@H]1C/C(=N/O)[C@@H](C)C[N@@H+]1Cc1nnc(SC(=O)c2ccccc2)n1-c1ccccc1	ZINC000014944627	556459431	/nfs/dbraw/zinc/45/94/31/556459431.db2.gz	VATANKJRNTVBNT-NIQCQZRNSA-N	1	2	435.553	4.260	40	30		IIEBLO
C[C@@H]1C/C(=N/O)[C@@H](C)C[N@H+]1Cc1nnc(SC(=O)c2ccccc2)n1-c1ccccc1	ZINC000014944627	556459436	/nfs/dbraw/zinc/45/94/36/556459436.db2.gz	VATANKJRNTVBNT-NIQCQZRNSA-N	1	2	435.553	4.260	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Cl)c(O)c(OCC)c1	ZINC000261361595	557125809	/nfs/dbraw/zinc/12/58/09/557125809.db2.gz	AFYLBUVVMOVQTO-IBGZPJMESA-O	1	2	443.936	4.145	40	30		IIEBLO
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=[NH+][C@H]2C=CC=C[C@@H]2N1	ZINC000008781255	569290660	/nfs/dbraw/zinc/29/06/60/569290660.db2.gz	OQLDQWYNVUEHJE-NMGFGJDYSA-N	1	2	449.605	4.071	40	30		IIEBLO
COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)cc1	ZINC000032109641	556530347	/nfs/dbraw/zinc/53/03/47/556530347.db2.gz	FIOYQXGHBGYYGT-BWRKVRLCSA-N	1	2	437.565	4.022	40	30		IIEBLO
C[C@@H]1C[N@H+](Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@@H](C)C/C1=N/O	ZINC000014944632	556459535	/nfs/dbraw/zinc/45/95/35/556459535.db2.gz	VATANKJRNTVBNT-LXGQHYMISA-N	1	2	435.553	4.260	40	30		IIEBLO
C[C@@H]1C[N@@H+](Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@@H](C)C/C1=N/O	ZINC000014944632	556459538	/nfs/dbraw/zinc/45/95/38/556459538.db2.gz	VATANKJRNTVBNT-LXGQHYMISA-N	1	2	435.553	4.260	40	30		IIEBLO
C=CCOc1ccc([C@@H]2N(C(=O)CCC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1	ZINC000261364589	569315781	/nfs/dbraw/zinc/31/57/81/569315781.db2.gz	MLAGOCJDZCGQHA-HSZRJFAPSA-O	1	2	449.556	4.117	40	30		IIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccccc1Cl	ZINC000261365115	569315965	/nfs/dbraw/zinc/31/59/65/569315965.db2.gz	QDNJMXZDHBQNPA-NRFANRHFSA-O	1	2	439.948	4.372	40	30		IIEBLO
CCOc1ccc2nc3c(cc2c1)CN(C[C@H]1CCCO1)/C(=[NH+]\C[C@@H]1CCCO1)S3	ZINC000004858462	556824650	/nfs/dbraw/zinc/82/46/50/556824650.db2.gz	MCOSBFAMNGORSC-DHDMKROQSA-N	1	2	427.570	4.255	40	30		IIEBLO
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CC[NH+]1CCOCC1	ZINC000118918509	557493348	/nfs/dbraw/zinc/49/33/48/557493348.db2.gz	ZXZKPBXOLRXLDZ-PDVSWFIFSA-N	1	2	429.601	4.152	40	30		IIEBLO