smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCC(N2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)CC1	ZINC000019788955	523770096	/nfs/dbraw/zinc/77/00/96/523770096.db2.gz	PQVLKVGSMMPQRE-QHCPKHFHSA-N	2	0	399.579	1.772	50	30		GDEARP
C[NH+]1CCC(N2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)CC1	ZINC000039478283	570900741	/nfs/dbraw/zinc/90/07/41/570900741.db2.gz	PQVLKVGSMMPQRE-HSZRJFAPSA-N	2	0	399.579	1.772	50	30		GDEARP
C=CC[N@H+]1CCC[C@@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NC(C)C)CC2)CC1	ZINC000071749955	518860099	/nfs/dbraw/zinc/86/00/99/518860099.db2.gz	NCBJBODHTMBVJY-HXUWFJFHSA-N	2	0	390.572	1.864	50	30		GDEARP
CN(CC1CC[NH+](CCc2ccc(Cl)cc2)CC1)C(=O)CN1CC(=O)[O+]=N1	ZINC000020389569	522659921	/nfs/dbraw/zinc/65/99/21/522659921.db2.gz	YHHLZTNGBIFZGB-UHFFFAOYSA-O	2	0	393.895	1.734	50	30		GDEARP
CCC12CN3CC(C[NH+](C1)CC3)C2=NN=C1C2CN3CC1(CC)C[N@@H+](C2)CC3	ZINC000252605683	571007119	/nfs/dbraw/zinc/00/71/19/571007119.db2.gz	GLWGVQOEGIRZIJ-UHFFFAOYSA-N	2	0	384.572	1.098	50	30		GDEARP
C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NC(C)C)CC2)CC1	ZINC000071749954	518860414	/nfs/dbraw/zinc/86/04/14/518860414.db2.gz	NCBJBODHTMBVJY-FQEVSTJZSA-N	2	0	390.572	1.864	50	30		GDEARP
COc1ccccc1CC[N@@H+]1CCC[C@@H](CN(C)C(=O)CN2CC(=O)[O+]=N2)C1	ZINC000023338639	570355269	/nfs/dbraw/zinc/35/52/69/570355269.db2.gz	WCXKLKLOMLWNAP-INIZCTEOSA-O	2	0	389.476	1.089	50	30		GDEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1	ZINC000020915569	518588706	/nfs/dbraw/zinc/58/87/06/518588706.db2.gz	VDAPGJIEYYSVDM-LJQANCHMSA-N	2	0	377.529	1.690	50	30		GDEARP
CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCC(C[NH+]3CCCC3)CC2)CC1	ZINC000092617481	519808932	/nfs/dbraw/zinc/80/89/32/519808932.db2.gz	JNLJGTXMITYMMX-FQEVSTJZSA-N	2	0	375.561	1.487	50	30		GDEARP
C[NH+](C)CCN1C[C@@]2(CCC[N@H+](Cc3cc(C#CCO)cs3)C2)CCC1=O	ZINC000091858566	521770977	/nfs/dbraw/zinc/77/09/77/521770977.db2.gz	BPEPWJGJOGWGNM-NRFANRHFSA-N	2	0	389.565	1.858	50	30		GDEARP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2	ZINC000014971011	527194230	/nfs/dbraw/zinc/19/42/30/527194230.db2.gz	ZBWSQMHRIDJFAK-IBGZPJMESA-O	2	0	375.424	1.322	50	30		GDEARP
COc1ccccc1CC[NH+]1CCC(CN(C)C(=O)CN2CC(=O)[O+]=N2)CC1	ZINC000015063569	570875072	/nfs/dbraw/zinc/87/50/72/570875072.db2.gz	NNRDENVBJZCQOP-UHFFFAOYSA-O	2	0	389.476	1.089	50	30		GDEARP
C=C(C)C[N@@H+](C)Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1	ZINC000012313950	518589767	/nfs/dbraw/zinc/58/97/67/518589767.db2.gz	XDSJSKYSXHRABU-LJQANCHMSA-N	2	0	378.513	1.900	50	30		GDEARP
CCC12CN3CC(C[NH+](C1)CC3)/C2=N\N=C1/C2CN3CC1(CC)C[N@@H+](C2)CC3	ZINC000019907628	519848038	/nfs/dbraw/zinc/84/80/38/519848038.db2.gz	GLWGVQOEGIRZIJ-BLVCXSLXSA-N	2	0	384.572	1.098	50	30		GDEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1	ZINC000020915563	518589514	/nfs/dbraw/zinc/58/95/14/518589514.db2.gz	VDAPGJIEYYSVDM-IBGZPJMESA-N	2	0	377.529	1.690	50	30		GDEARP
C=CCN(CC=C)C(=O)C[N+]12CC[N+](CC(=O)N(CC=C)CC=C)(CC1)CC2	ZINC000006317452	570377229	/nfs/dbraw/zinc/37/72/29/570377229.db2.gz	OLNTVNSIZZXNMT-UHFFFAOYSA-N	2	0	388.556	1.048	50	30		GDEARP
CC[NH+]1CCN(C[C@H](O)COc2cccc(C[NH+]3CCC(C#N)CC3)c2)CC1	ZINC000095523917	571089166	/nfs/dbraw/zinc/08/91/66/571089166.db2.gz	RGXXHJWRIOISJP-NRFANRHFSA-N	2	0	386.540	1.799	50	30		GDEARP
CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC(C[NH+]3CCCC3)CC2)CC1	ZINC000092617480	519788719	/nfs/dbraw/zinc/78/87/19/519788719.db2.gz	JNLJGTXMITYMMX-HXUWFJFHSA-N	2	0	375.561	1.487	50	30		GDEARP
CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[NH+]3CCC(C#N)CC3)c2)CC1	ZINC000095523918	571089547	/nfs/dbraw/zinc/08/95/47/571089547.db2.gz	RGXXHJWRIOISJP-OAQYLSRUSA-N	2	0	386.540	1.799	50	30		GDEARP
CN(C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)CN1CC(=O)[O+]=N1	ZINC000014966093	523117581	/nfs/dbraw/zinc/11/75/81/523117581.db2.gz	CIUYEERQGNLZOV-MRXNPFEDSA-O	2	0	393.895	1.734	50	30		GDEARP
CN(CC1CC[NH+](CCc2ccccc2F)CC1)C(=O)CN1CC(=O)[O+]=N1	ZINC000020996049	522660155	/nfs/dbraw/zinc/66/01/55/522660155.db2.gz	LFUIBCOKVIAKJR-UHFFFAOYSA-O	2	0	377.440	1.220	50	30		GDEARP
C[NH+](C)CCN1C[C@]2(CCC[N@H+](Cc3cc(C#CCO)cs3)C2)CCC1=O	ZINC000091858569	521776088	/nfs/dbraw/zinc/77/60/88/521776088.db2.gz	BPEPWJGJOGWGNM-OAQYLSRUSA-N	2	0	389.565	1.858	50	30		GDEARP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@]2(C1)CCC[N@H+](CCCc1ccccc1)C2	ZINC000023130177	570345791	/nfs/dbraw/zinc/34/57/91/570345791.db2.gz	DEBKTNGYGBRBGP-OAQYLSRUSA-O	2	0	385.488	1.615	50	30		GDEARP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2	ZINC000014971008	527193699	/nfs/dbraw/zinc/19/36/99/527193699.db2.gz	ZBWSQMHRIDJFAK-LJQANCHMSA-O	2	0	375.424	1.322	50	30		GDEARP
C=C(C)C[N@@H+](C)Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1	ZINC000012313949	518589879	/nfs/dbraw/zinc/58/98/79/518589879.db2.gz	XDSJSKYSXHRABU-IBGZPJMESA-N	2	0	378.513	1.900	50	30		GDEARP
CN(C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)CN1CC(=O)[O+]=N1	ZINC000014966089	523044728	/nfs/dbraw/zinc/04/47/28/523044728.db2.gz	CIUYEERQGNLZOV-INIZCTEOSA-O	2	0	393.895	1.734	50	30		GDEARP
COc1ccccc1CC[N@@H+]1CCC[C@H](CN(C)C(=O)CN2CC(=O)[O+]=N2)C1	ZINC000023338640	570355279	/nfs/dbraw/zinc/35/52/79/570355279.db2.gz	WCXKLKLOMLWNAP-MRXNPFEDSA-O	2	0	389.476	1.089	50	30		GDEARP
C#CC1(OC(=O)CCCCC(=O)OC2(C#C)CC[NH+](C)CC2)CC[NH+](C)CC1	ZINC000005510071	518239060	/nfs/dbraw/zinc/23/90/60/518239060.db2.gz	YLCFEDSNNVINFV-UHFFFAOYSA-N	2	0	388.508	1.828	50	30		GDEARP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@@]2(C1)CCC[N@H+](CCCc1ccccc1)C2	ZINC000023130179	570345742	/nfs/dbraw/zinc/34/57/42/570345742.db2.gz	DEBKTNGYGBRBGP-NRFANRHFSA-O	2	0	385.488	1.615	50	30		GDEARP