smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[NH+](CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1	ZINC000014988746	557835624	/nfs/dbraw/zinc/83/56/24/557835624.db2.gz	MZVMQWCEVPEMRN-UHFFFAOYSA-N	1	1	441.578	4.879	10	30		IJEEMO
CC[C@@](C#N)(CCC[N@@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1	ZINC000038613421	563098067	/nfs/dbraw/zinc/09/80/67/563098067.db2.gz	DJESQVUROIXZIM-SANMLTNESA-N	1	1	440.584	4.847	10	30		IJEEMO
N#Cc1ccc2c(c1)CC[N@H+](CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc43)CC1)C2	ZINC000100057062	568839572	/nfs/dbraw/zinc/83/95/72/568839572.db2.gz	OLWRVVHPJFLNPW-RZJSWYKGSA-N	1	1	438.575	4.843	10	30	in-vitro	IJEEMO
CCc1cc2c(cc1N1CC[NH+](C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	ZINC000073389289	563172728	/nfs/dbraw/zinc/17/27/28/563172728.db2.gz	ZRQHFJCEWQABGC-UHFFFAOYSA-N	1	1	438.575	4.757	10	30		IJEEMO
CC[C@@](C#N)(CCC[N@@H+](C)CCc1cccc(OC)c1OC)c1ccc(OC)c(OC)c1	ZINC000038605245	523631089	/nfs/dbraw/zinc/63/10/89/523631089.db2.gz	FTZCBMKQDCJEKJ-SANMLTNESA-N	1	1	440.584	4.847	10	30		IJEEMO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)cc1	ZINC000012245577	519333216	/nfs/dbraw/zinc/33/32/16/519333216.db2.gz	GJZYHVRLDIUFGN-HHHXNRCGSA-N	1	1	433.592	4.817	10	30		IJEEMO
CC(C)(O)C#Cc1ccc(C[N@H+]2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)cc1	ZINC000012245577	519333227	/nfs/dbraw/zinc/33/32/27/519333227.db2.gz	GJZYHVRLDIUFGN-HHHXNRCGSA-N	1	1	433.592	4.817	10	30		IJEEMO
Cc1ccc(N2CCN(/[NH+]=C/C3=C(N4CCOCC4)/C(=C\c4ccccc4)CC3)CC2)cc1	ZINC000032690939	563084315	/nfs/dbraw/zinc/08/43/15/563084315.db2.gz	AOUPAYSHMQFYPR-AUBAUAEISA-N	1	1	442.607	4.567	10	30		IJEEMO
CC[C@](C#N)(CCC[N@@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1	ZINC000038613419	563098050	/nfs/dbraw/zinc/09/80/50/563098050.db2.gz	DJESQVUROIXZIM-AREMUKBSSA-N	1	1	440.584	4.847	10	30		IJEEMO
C=CCN1C[C@@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022812788	563025659	/nfs/dbraw/zinc/02/56/59/563025659.db2.gz	KQWVAUSXZDRQPZ-VHFRWLAGSA-N	1	1	449.639	4.847	10	30		IJEEMO
C=CC[N@@H+]1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022812788	563025661	/nfs/dbraw/zinc/02/56/61/563025661.db2.gz	KQWVAUSXZDRQPZ-VHFRWLAGSA-N	1	1	449.639	4.847	10	30		IJEEMO
C=CC[N@H+]1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022812788	563025662	/nfs/dbraw/zinc/02/56/62/563025662.db2.gz	KQWVAUSXZDRQPZ-VHFRWLAGSA-N	1	1	449.639	4.847	10	30		IJEEMO
CC[C@](C#N)(CCC[N@@H+](C)CCc1cccc(OC)c1OC)c1ccc(OC)c(OC)c1	ZINC000038605277	523450444	/nfs/dbraw/zinc/45/04/44/523450444.db2.gz	FTZCBMKQDCJEKJ-AREMUKBSSA-N	1	1	440.584	4.847	10	30		IJEEMO
C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795194	518872832	/nfs/dbraw/zinc/87/28/32/518872832.db2.gz	KQWVAUSXZDRQPZ-BERHBOFZSA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795194	518872836	/nfs/dbraw/zinc/87/28/36/518872836.db2.gz	KQWVAUSXZDRQPZ-BERHBOFZSA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795194	518872843	/nfs/dbraw/zinc/87/28/43/518872843.db2.gz	KQWVAUSXZDRQPZ-BERHBOFZSA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)cc1	ZINC000012245576	519332886	/nfs/dbraw/zinc/33/28/86/519332886.db2.gz	GJZYHVRLDIUFGN-MHZLTWQESA-N	1	1	433.592	4.817	10	30		IJEEMO
CC(C)(O)C#Cc1ccc(C[N@H+]2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)cc1	ZINC000012245576	519332896	/nfs/dbraw/zinc/33/28/96/519332896.db2.gz	GJZYHVRLDIUFGN-MHZLTWQESA-N	1	1	433.592	4.817	10	30		IJEEMO
C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019365699	563022695	/nfs/dbraw/zinc/02/26/95/563022695.db2.gz	KQWVAUSXZDRQPZ-VHSZZVNMSA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019365699	563022696	/nfs/dbraw/zinc/02/26/96/563022696.db2.gz	KQWVAUSXZDRQPZ-VHSZZVNMSA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019365699	563022697	/nfs/dbraw/zinc/02/26/97/563022697.db2.gz	KQWVAUSXZDRQPZ-VHSZZVNMSA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795202	518871788	/nfs/dbraw/zinc/87/17/88/518871788.db2.gz	KQWVAUSXZDRQPZ-BCQCSXDESA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795202	518871797	/nfs/dbraw/zinc/87/17/97/518871797.db2.gz	KQWVAUSXZDRQPZ-BCQCSXDESA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO
C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795202	518871806	/nfs/dbraw/zinc/87/18/06/518871806.db2.gz	KQWVAUSXZDRQPZ-BCQCSXDESA-N	1	1	449.639	4.847	10	30	in-vitro	IJEEMO