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	523770108	/nfs/dbraw/zinc/77/01/08/523770108.db2.gz	PQVLKVGSMMPQRE-QHCPKHFHSA-N	2	1	399.579	1.772	50	30		GDEAMP
C[NH+]1CCC(N2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)CC1	ZINC000039478283	570900747	/nfs/dbraw/zinc/90/07/47/570900747.db2.gz	PQVLKVGSMMPQRE-HSZRJFAPSA-N	2	1	399.579	1.772	50	30		GDEAMP
C=CC[N@@H+]1CCC[C@@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NC(C)C)CC2)CC1	ZINC000071749955	518860115	/nfs/dbraw/zinc/86/01/15/518860115.db2.gz	NCBJBODHTMBVJY-HXUWFJFHSA-N	2	1	390.572	1.864	50	30		GDEAMP
CCC12CN3CC(C[NH+](C1)CC3)C2=NN=C1C2CN3CC1(CC)C[N@H+](C2)CC3	ZINC000252605683	571007124	/nfs/dbraw/zinc/00/71/24/571007124.db2.gz	GLWGVQOEGIRZIJ-UHFFFAOYSA-N	2	1	384.572	1.098	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(c4cccc(C#N)n4)CC3)C2)CC1	ZINC000071753069	205291717	/nfs/dbraw/zinc/29/17/17/205291717.db2.gz	PBVLWDKIMFGYCA-GOSISDBHSA-N	2	1	396.539	1.408	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(c4cccc(C#N)n4)CC3)C2)CC1	ZINC000071753069	205291721	/nfs/dbraw/zinc/29/17/21/205291721.db2.gz	PBVLWDKIMFGYCA-GOSISDBHSA-N	2	1	396.539	1.408	50	30		GDEAMP
C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NC(C)C)CC2)CC1	ZINC000071749954	518860421	/nfs/dbraw/zinc/86/04/21/518860421.db2.gz	NCBJBODHTMBVJY-FQEVSTJZSA-N	2	1	390.572	1.864	50	30		GDEAMP
COc1ccccc1CC[N@H+]1CCC[C@@H](CN(C)C(=O)CN2CC(=O)[O+]=N2)C1	ZINC000023338639	570355272	/nfs/dbraw/zinc/35/52/72/570355272.db2.gz	WCXKLKLOMLWNAP-INIZCTEOSA-O	2	1	389.476	1.089	50	30		GDEAMP
C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1	ZINC000020915569	518588718	/nfs/dbraw/zinc/58/87/18/518588718.db2.gz	VDAPGJIEYYSVDM-LJQANCHMSA-N	2	1	377.529	1.690	50	30		GDEAMP
C[NH+](C)CCN1C[C@@]2(CCC[N@@H+](Cc3cc(C#CCO)cs3)C2)CCC1=O	ZINC000091858566	521771002	/nfs/dbraw/zinc/77/10/02/521771002.db2.gz	BPEPWJGJOGWGNM-NRFANRHFSA-N	2	1	389.565	1.858	50	30		GDEAMP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccc(F)cc1)C2	ZINC000014971011	527194237	/nfs/dbraw/zinc/19/42/37/527194237.db2.gz	ZBWSQMHRIDJFAK-IBGZPJMESA-O	2	1	375.424	1.322	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(c4ncccc4C#N)CC3)C2)CC1	ZINC000071753350	570282783	/nfs/dbraw/zinc/28/27/83/570282783.db2.gz	HQUBVWRDLRPFNT-LJQANCHMSA-N	2	1	396.539	1.408	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(c4ncccc4C#N)CC3)C2)CC1	ZINC000071753350	570282784	/nfs/dbraw/zinc/28/27/84/570282784.db2.gz	HQUBVWRDLRPFNT-LJQANCHMSA-N	2	1	396.539	1.408	50	30		GDEAMP
C=C(C)C[N@H+](C)Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1	ZINC000012313950	518589778	/nfs/dbraw/zinc/58/97/78/518589778.db2.gz	XDSJSKYSXHRABU-LJQANCHMSA-N	2	1	378.513	1.900	50	30		GDEAMP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCC[NH+](CCO)CCO)[C@H]3C[C@H]12	ZINC000012661587	518661843	/nfs/dbraw/zinc/66/18/43/518661843.db2.gz	DOJQRTNIJIYKHS-AIYVTKCESA-N	2	1	394.556	1.567	50	30	biogenic	GDEAMP
C=CCC[C@@H](C[N@H+](C)C1CC[NH+](C)CC1)Oc1cncc(C(=O)N(C)C)n1	ZINC000067868367	518710140	/nfs/dbraw/zinc/71/01/40/518710140.db2.gz	ZNCVKBSUZPCHST-KRWDZBQOSA-N	2	1	375.517	1.918	50	30		GDEAMP
C=CCC[C@@H](C[N@@H+](C)C1CC[NH+](C)CC1)Oc1cncc(C(=O)N(C)C)n1	ZINC000067868367	518710144	/nfs/dbraw/zinc/71/01/44/518710144.db2.gz	ZNCVKBSUZPCHST-KRWDZBQOSA-N	2	1	375.517	1.918	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(c4ncccc4C#N)CC3)C2)CC1	ZINC000071753351	570282743	/nfs/dbraw/zinc/28/27/43/570282743.db2.gz	HQUBVWRDLRPFNT-IBGZPJMESA-N	2	1	396.539	1.408	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(c4ncccc4C#N)CC3)C2)CC1	ZINC000071753351	570282745	/nfs/dbraw/zinc/28/27/45/570282745.db2.gz	HQUBVWRDLRPFNT-IBGZPJMESA-N	2	1	396.539	1.408	50	30		GDEAMP
CCC12CN3CC(C[NH+](C1)CC3)/C2=N\N=C1/C2CN3CC1(CC)C[N@H+](C2)CC3	ZINC000019907628	519848040	/nfs/dbraw/zinc/84/80/40/519848040.db2.gz	GLWGVQOEGIRZIJ-BLVCXSLXSA-N	2	1	384.572	1.098	50	30		GDEAMP
C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1	ZINC000020915563	518589526	/nfs/dbraw/zinc/58/95/26/518589526.db2.gz	VDAPGJIEYYSVDM-IBGZPJMESA-N	2	1	377.529	1.690	50	30		GDEAMP
CN(C[C@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1)C(=O)CN1CC(=O)[O+]=N1	ZINC000014966093	523117592	/nfs/dbraw/zinc/11/75/92/523117592.db2.gz	CIUYEERQGNLZOV-MRXNPFEDSA-O	2	1	393.895	1.734	50	30		GDEAMP
C[NH+](C)CCN1C[C@]2(CCC[N@@H+](Cc3cc(C#CCO)cs3)C2)CCC1=O	ZINC000091858569	521776101	/nfs/dbraw/zinc/77/61/01/521776101.db2.gz	BPEPWJGJOGWGNM-OAQYLSRUSA-N	2	1	389.565	1.858	50	30		GDEAMP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@]2(C1)CCC[N@@H+](CCCc1ccccc1)C2	ZINC000023130177	570345792	/nfs/dbraw/zinc/34/57/92/570345792.db2.gz	DEBKTNGYGBRBGP-OAQYLSRUSA-O	2	1	385.488	1.615	50	30		GDEAMP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCC[NH+](CCO)CCO)[C@H]3C[C@@H]12	ZINC000012661586	518661405	/nfs/dbraw/zinc/66/14/05/518661405.db2.gz	DOJQRTNIJIYKHS-VRRLNDPFSA-N	2	1	394.556	1.567	50	30	biogenic	GDEAMP
C[NH+]1CCN(C(=O)[C@H]2[C@@H]3C[N@@H+](Cc4ccc(C#CC(C)(C)O)cc4)C[C@@H]32)CC1	ZINC000101871081	523881509	/nfs/dbraw/zinc/88/15/09/523881509.db2.gz	OSWKXTOYMHLDJI-AERCQKQUSA-N	2	1	381.520	1.261	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@H]2[C@@H]3C[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C[C@@H]32)CC1	ZINC000101871081	523881513	/nfs/dbraw/zinc/88/15/13/523881513.db2.gz	OSWKXTOYMHLDJI-AERCQKQUSA-N	2	1	381.520	1.261	50	30		GDEAMP
C[NH+]1CCC([NH+]2CCC(CNC(=O)N3CCn4nc(C#N)cc4C3)CC2)CC1	ZINC000584900334	570892700	/nfs/dbraw/zinc/89/27/00/570892700.db2.gz	WNKJILHIXYHBHP-UHFFFAOYSA-N	2	1	385.516	1.086	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(c4cc(C#N)ccn4)CC3)C2)CC1	ZINC000071745407	136165904	/nfs/dbraw/zinc/16/59/04/136165904.db2.gz	RLXNMPNLQNOAEE-LJQANCHMSA-N	2	1	396.539	1.408	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(c4cc(C#N)ccn4)CC3)C2)CC1	ZINC000071745407	136165905	/nfs/dbraw/zinc/16/59/05/136165905.db2.gz	RLXNMPNLQNOAEE-LJQANCHMSA-N	2	1	396.539	1.408	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(c4cccc(C#N)n4)CC3)C2)CC1	ZINC000071753070	222192333	/nfs/dbraw/zinc/19/23/33/222192333.db2.gz	PBVLWDKIMFGYCA-SFHVURJKSA-N	2	1	396.539	1.408	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(c4cccc(C#N)n4)CC3)C2)CC1	ZINC000071753070	222192337	/nfs/dbraw/zinc/19/23/37/222192337.db2.gz	PBVLWDKIMFGYCA-SFHVURJKSA-N	2	1	396.539	1.408	50	30		GDEAMP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc(F)cc1)C2	ZINC000014971008	527193711	/nfs/dbraw/zinc/19/37/11/527193711.db2.gz	ZBWSQMHRIDJFAK-LJQANCHMSA-O	2	1	375.424	1.322	50	30		GDEAMP
C=C(C)C[N@H+](C)Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1	ZINC000012313949	518589889	/nfs/dbraw/zinc/58/98/89/518589889.db2.gz	XDSJSKYSXHRABU-IBGZPJMESA-N	2	1	378.513	1.900	50	30		GDEAMP
CN(C[C@@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1)C(=O)CN1CC(=O)[O+]=N1	ZINC000014966089	523044749	/nfs/dbraw/zinc/04/47/49/523044749.db2.gz	CIUYEERQGNLZOV-INIZCTEOSA-O	2	1	393.895	1.734	50	30		GDEAMP
COc1ccccc1CC[N@H+]1CCC[C@H](CN(C)C(=O)CN2CC(=O)[O+]=N2)C1	ZINC000023338640	570355281	/nfs/dbraw/zinc/35/52/81/570355281.db2.gz	WCXKLKLOMLWNAP-MRXNPFEDSA-O	2	1	389.476	1.089	50	30		GDEAMP
C=CCC[C@H](C[N@H+](C)C1CC[NH+](C)CC1)Oc1cncc(C(=O)N(C)C)n1	ZINC000067868366	518720658	/nfs/dbraw/zinc/72/06/58/518720658.db2.gz	ZNCVKBSUZPCHST-QGZVFWFLSA-N	2	1	375.517	1.918	50	30		GDEAMP
C=CCC[C@H](C[N@@H+](C)C1CC[NH+](C)CC1)Oc1cncc(C(=O)N(C)C)n1	ZINC000067868366	518720667	/nfs/dbraw/zinc/72/06/67/518720667.db2.gz	ZNCVKBSUZPCHST-QGZVFWFLSA-N	2	1	375.517	1.918	50	30		GDEAMP
O=C(CN1CC(=O)[O+]=N1)N1CC[C@@]2(C1)CCC[N@@H+](CCCc1ccccc1)C2	ZINC000023130179	570345745	/nfs/dbraw/zinc/34/57/45/570345745.db2.gz	DEBKTNGYGBRBGP-NRFANRHFSA-O	2	1	385.488	1.615	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(c4cc(C#N)ccn4)CC3)C2)CC1	ZINC000071745408	136165871	/nfs/dbraw/zinc/16/58/71/136165871.db2.gz	RLXNMPNLQNOAEE-IBGZPJMESA-N	2	1	396.539	1.408	50	30		GDEAMP
C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(c4cc(C#N)ccn4)CC3)C2)CC1	ZINC000071745408	136165872	/nfs/dbraw/zinc/16/58/72/136165872.db2.gz	RLXNMPNLQNOAEE-IBGZPJMESA-N	2	1	396.539	1.408	50	30		GDEAMP