smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc2cc(C#N)c(NCCNC(=S)NCCC[NH+]3CCOCC3)nc2c1C	ZINC000020151300	569336251	/nfs/dbraw/zinc/33/62/51/569336251.db2.gz	ILWYJFDKRJZIMO-UHFFFAOYSA-N	1	1	426.590	2.322	40	30		IEEBMO
C=CCN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1)S(C)(=O)=O	ZINC000224557029	556634567	/nfs/dbraw/zinc/63/45/67/556634567.db2.gz	UZFZSWDWQHHYJX-UHFFFAOYSA-N	1	1	443.569	2.401	40	30		IEEBMO
C=CCc1cc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc(OC)c1O	ZINC000019549385	568854766	/nfs/dbraw/zinc/85/47/66/568854766.db2.gz	PSWHWLVBRXIFIX-IBGZPJMESA-N	1	1	440.544	2.429	40	30		IEEBMO
C=CCc1cc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc(OC)c1O	ZINC000019549383	568854728	/nfs/dbraw/zinc/85/47/28/568854728.db2.gz	PSWHWLVBRXIFIX-LJQANCHMSA-N	1	1	440.544	2.429	40	30		IEEBMO
C=CCS(=O)(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)C[N@@H+](Cc2cccs2)CC3)C1	ZINC000019016121	568853513	/nfs/dbraw/zinc/85/35/13/568853513.db2.gz	VUWMNLQBJJDFHC-HNNXBMFYSA-N	1	1	434.587	2.085	40	30		IEEBMO
COc1ccc2nc(NCCCNC(=S)NCCC[NH+]3CCOCC3)c(C#N)cc2c1	ZINC000020151325	569336327	/nfs/dbraw/zinc/33/63/27/569336327.db2.gz	JAXANBPRNAVWLB-UHFFFAOYSA-N	1	1	442.589	2.103	40	30		IEEBMO
CN1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3ccc(C#N)cc3)c4=O)C2)CC1	ZINC000004260320	291333050	/nfs/dbraw/zinc/33/30/50/291333050.db2.gz	QMUNSAQDCZKDAN-AZUAARDMSA-N	1	1	431.540	2.486	40	30	biogenic,in-vitro	IEEBMO
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](C)CC4)o3)cc2)C1	ZINC000036627962	524242102	/nfs/dbraw/zinc/24/21/02/524242102.db2.gz	QOMVQRHCIUQJGN-MRXNPFEDSA-N	1	1	429.546	2.386	40	30		IEEBMO
Cc1ccc2nc(NCCCNC(=S)NCCC[NH+]3CCOCC3)c(C#N)cc2c1	ZINC000020151310	569336385	/nfs/dbraw/zinc/33/63/85/569336385.db2.gz	MRGZFVKPAOUTFY-UHFFFAOYSA-N	1	1	426.590	2.403	40	30		IEEBMO
C=CCS(=O)(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(OC)cc1)CC2	ZINC000019555540	568854417	/nfs/dbraw/zinc/85/44/17/568854417.db2.gz	ZLRQDAMOTHVNOM-HXUWFJFHSA-N	1	1	444.557	2.402	40	30		IEEBMO
N#Cc1cccc(C[NH+](Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)c1	ZINC000077263649	291337547	/nfs/dbraw/zinc/33/75/47/291337547.db2.gz	PXYMYAJOJMLOQT-SMIHKQSGSA-N	1	1	430.508	2.087	40	30	biogenic,in-vitro	IEEBMO
C=CCN(Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000224484664	556629840	/nfs/dbraw/zinc/62/98/40/556629840.db2.gz	LQWGOWWMLOFOIH-UHFFFAOYSA-N	1	1	443.569	2.460	40	30		IEEBMO
N#Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2	ZINC000014162785	557424689	/nfs/dbraw/zinc/42/46/89/557424689.db2.gz	APJJGHWFBSBTQS-UHFFFAOYSA-N	1	1	437.569	2.314	40	30		IEEBMO
N#Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2	ZINC000014162785	557424690	/nfs/dbraw/zinc/42/46/90/557424690.db2.gz	APJJGHWFBSBTQS-UHFFFAOYSA-N	1	1	437.569	2.314	40	30		IEEBMO
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](C)CC4)o3)cc2)C1	ZINC000036627965	524101944	/nfs/dbraw/zinc/10/19/44/524101944.db2.gz	QOMVQRHCIUQJGN-INIZCTEOSA-N	1	1	429.546	2.386	40	30		IEEBMO
O=C(CC[NH+]1CCOCC1)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1	ZINC000019291919	568853731	/nfs/dbraw/zinc/85/37/31/568853731.db2.gz	JYGIZGYEQVNUAF-UHFFFAOYSA-N	1	1	438.572	2.211	40	30		IEEBMO
O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(/C=N/n2cnnc2)c1	ZINC000059488609	557825645	/nfs/dbraw/zinc/82/56/45/557825645.db2.gz	NXQRLWXMGQRXBB-BHGWPJFGSA-N	1	1	435.444	2.119	40	30		IEEBMO
C=CCS(=O)(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(OC)cc1)CC2	ZINC000019555537	568854472	/nfs/dbraw/zinc/85/44/72/568854472.db2.gz	ZLRQDAMOTHVNOM-FQEVSTJZSA-N	1	1	444.557	2.402	40	30		IEEBMO
COc1ccc2nc(NCCNC(=S)NCCC[NH+]3CCOCC3)c(C#N)cc2c1	ZINC000013555999	525677038	/nfs/dbraw/zinc/67/70/38/525677038.db2.gz	VTPFMGSSTNGTAN-UHFFFAOYSA-N	1	1	428.562	2.125	40	30		IEEBMO
C=CCN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1)S(C)(=O)=O	ZINC000224722653	556644111	/nfs/dbraw/zinc/64/41/11/556644111.db2.gz	KWKKJXSJWSBQGU-UHFFFAOYSA-N	1	1	443.569	2.401	40	30		IEEBMO