smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3	ZINC000085594152	291348124	/nfs/dbraw/zinc/34/81/24/291348124.db2.gz	WSPXTELNVHBSFN-YHXZVLJRSA-N	1	2	443.496	2.589	1	30	biogenic,in-vitro	IFEFLO
CC(C)c1[nH+]c2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	ZINC000029038058	563071647	/nfs/dbraw/zinc/07/16/47/563071647.db2.gz	IYGKJIOIZXNZOC-RBUKOAKNSA-N	1	2	436.512	2.848	1	30		IFEFLO
C[C@]([NH3+])(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000095561943	563182503	/nfs/dbraw/zinc/18/25/03/563182503.db2.gz	OPJOTQHGJKBGGA-KRWDZBQOSA-N	1	2	429.395	2.846	1	30		IFEFLO
CC(=O)c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1	ZINC000013859880	563012404	/nfs/dbraw/zinc/01/24/04/563012404.db2.gz	DIEXZKWJXAPYGJ-FQEVSTJZSA-N	1	2	427.526	2.583	1	30		IFEFLO
CC(=O)c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1	ZINC000013859880	563012406	/nfs/dbraw/zinc/01/24/06/563012406.db2.gz	DIEXZKWJXAPYGJ-FQEVSTJZSA-N	1	2	427.526	2.583	1	30		IFEFLO
[NH3+]CCCOc1ccc(C/C(=N/O)C(=O)NCCc2ccccc2)cc1Br	ZINC000028570244	563059026	/nfs/dbraw/zinc/05/90/26/563059026.db2.gz	XQESUXBQRAOEFL-MOHJPFBDSA-N	1	2	434.334	2.908	1	30		IFEFLO
O=C1/C(=N\NC(=S)NCc2ccccc2)c2cc(F)ccc2N1C[NH+]1CCCCC1	ZINC000028651502	563061121	/nfs/dbraw/zinc/06/11/21/563061121.db2.gz	NCCOGODLKCSMGD-QQTULTPQSA-N	1	2	425.533	2.984	1	30		IFEFLO
N#Cc1cccc(C[NH+]2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1	ZINC000095584936	563188717	/nfs/dbraw/zinc/18/87/17/563188717.db2.gz	CBCOLKMUKHAUET-UHFFFAOYSA-N	1	2	434.584	2.925	1	30		IFEFLO
O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc([N+](=O)[O-])ccc2N1C[NH+]1CCCCC1	ZINC000028651549	563061137	/nfs/dbraw/zinc/06/11/37/563061137.db2.gz	CICLZFIOEALIOG-NMWGTECJSA-N	1	2	444.561	2.886	1	30		IFEFLO
CC(C)C[N@@H+]1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1	ZINC000028817766	563064852	/nfs/dbraw/zinc/06/48/52/563064852.db2.gz	GXRFUGPTAKJZGL-QPPBQGQZSA-N	1	2	432.609	2.562	1	30		IFEFLO
CC(C)C[N@H+]1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1	ZINC000028817766	563064854	/nfs/dbraw/zinc/06/48/54/563064854.db2.gz	GXRFUGPTAKJZGL-QPPBQGQZSA-N	1	2	432.609	2.562	1	30		IFEFLO
C=CCNC(=O)[C@@H](N(CCCn1cc[nH+]c1)C(=O)c1cccnc1)C(Cl)(Cl)Cl	ZINC000028953187	563069899	/nfs/dbraw/zinc/06/98/99/563069899.db2.gz	YXWRRTMRSWZWSA-OAHLLOKOSA-N	1	2	444.750	2.852	1	30		IFEFLO
C=CCNC(=O)[C@H](N(CCCn1cc[nH+]c1)C(=O)c1cccnc1)C(Cl)(Cl)Cl	ZINC000028953185	563069925	/nfs/dbraw/zinc/06/99/25/563069925.db2.gz	YXWRRTMRSWZWSA-HNNXBMFYSA-N	1	2	444.750	2.852	1	30		IFEFLO
C[C@H]1CN(c2[nH+]cnc3[nH]ccc32)CCN1C(=NC#N)Nc1cccc(Br)c1	ZINC000045284011	563128019	/nfs/dbraw/zinc/12/80/19/563128019.db2.gz	ZQWSKCMUBPPXNS-ZDUSSCGKSA-N	1	2	439.321	2.989	1	30		IFEFLO
C[C@H](NC=CC=[NH+][C@@H](C)C(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1	ZINC000045338927	563131781	/nfs/dbraw/zinc/13/17/81/563131781.db2.gz	HBLSOHUXOQYYTK-CCIAPPDJSA-N	1	2	426.469	2.836	1	30		IFEFLO
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCC[NH+]2CCOCC2)n1	ZINC000096911486	563197864	/nfs/dbraw/zinc/19/78/64/563197864.db2.gz	NCVKKTGQDWREFC-UHFFFAOYSA-N	1	2	440.504	2.551	1	30		IFEFLO
C(=NNC1=NCCCN1)c1c2ccccc2c(C=NNC2=[NH+]CCCN2)c2ccccc12	ZINC000027559946	563044113	/nfs/dbraw/zinc/04/41/13/563044113.db2.gz	QXAZWDRIKVHWEM-CMNXJCJSSA-N	1	2	426.528	2.539	1	30		IFEFLO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2cccc(C#N)c2)CCO1	ZINC000027706276	563045594	/nfs/dbraw/zinc/04/55/94/563045594.db2.gz	JFPUDWVZCIJBJR-KRWDZBQOSA-N	1	2	428.920	2.823	1	30		IFEFLO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2cccc(C#N)c2)CCO1	ZINC000027706276	563045596	/nfs/dbraw/zinc/04/55/96/563045596.db2.gz	JFPUDWVZCIJBJR-KRWDZBQOSA-N	1	2	428.920	2.823	1	30		IFEFLO
N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCC[NH+]4CCOCC4)cc2-3)cn1	ZINC000028951621	563069716	/nfs/dbraw/zinc/06/97/16/563069716.db2.gz	BJJMRIXZKWADIS-UHFFFAOYSA-N	1	2	431.496	2.642	1	30		IFEFLO
N#Cc1ccc(-c2[nH]nc3c2Cc2ccc(OCCOCC[NH+]4CCOCC4)cc2-3)cn1	ZINC000028951621	563069717	/nfs/dbraw/zinc/06/97/17/563069717.db2.gz	BJJMRIXZKWADIS-UHFFFAOYSA-N	1	2	431.496	2.642	1	30		IFEFLO
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br	ZINC000095579138	563186890	/nfs/dbraw/zinc/18/68/90/563186890.db2.gz	DJYALAFSFGHFLN-YLJYHZDGSA-N	1	2	426.270	2.616	1	30	in-vitro	IFEFLO
CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)[C@H]1C(=O)NO	ZINC000013801780	563007892	/nfs/dbraw/zinc/00/78/92/563007892.db2.gz	GAQJSKIBXSLAJK-KRWDZBQOSA-N	1	2	437.543	2.654	1	30		IFEFLO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2cccc(C#N)c2)CCO1	ZINC000027706271	563045522	/nfs/dbraw/zinc/04/55/22/563045522.db2.gz	JFPUDWVZCIJBJR-QGZVFWFLSA-N	1	2	428.920	2.823	1	30		IFEFLO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)CCO1	ZINC000027706271	563045523	/nfs/dbraw/zinc/04/55/23/563045523.db2.gz	JFPUDWVZCIJBJR-QGZVFWFLSA-N	1	2	428.920	2.823	1	30		IFEFLO
COc1ncccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1	ZINC000013444532	562986734	/nfs/dbraw/zinc/98/67/34/562986734.db2.gz	NMPOEHMYTSFAOT-UHFFFAOYSA-N	1	2	446.511	2.661	1	30		IFEFLO
C[C@@H]1CN(c2[nH+]cnc3[nH]ccc32)CCN1C(=NC#N)Nc1cccc(Br)c1	ZINC000045284009	563128012	/nfs/dbraw/zinc/12/80/12/563128012.db2.gz	ZQWSKCMUBPPXNS-CYBMUJFWSA-N	1	2	439.321	2.989	1	30		IFEFLO
CN(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2[nH+]1	ZINC000028821965	563065572	/nfs/dbraw/zinc/06/55/72/563065572.db2.gz	NNFVDZPMKBJSBI-RBBKRZOGSA-N	1	2	448.523	2.532	1	30		IFEFLO
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3	ZINC000085594150	291348168	/nfs/dbraw/zinc/34/81/68/291348168.db2.gz	WSPXTELNVHBSFN-ZLWWUYCKSA-N	1	2	443.496	2.589	1	30	biogenic,in-vitro	IFEFLO
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@@H+](C2CCCC2)C1	ZINC000028817768	563064755	/nfs/dbraw/zinc/06/47/55/563064755.db2.gz	NFGCYTJQRIUGBZ-BWKNWUBXSA-N	1	2	444.620	2.849	1	30		IFEFLO
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@H+](C2CCCC2)C1	ZINC000028817768	563064756	/nfs/dbraw/zinc/06/47/56/563064756.db2.gz	NFGCYTJQRIUGBZ-BWKNWUBXSA-N	1	2	444.620	2.849	1	30		IFEFLO
CC(C)c1[nH+]c2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	ZINC000029127201	563074865	/nfs/dbraw/zinc/07/48/65/563074865.db2.gz	MMRITKOLOPLQTB-RBUKOAKNSA-N	1	2	436.512	2.689	1	30		IFEFLO
CNc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2F)c2ccccc2[nH+]1	ZINC000040893889	563110253	/nfs/dbraw/zinc/11/02/53/563110253.db2.gz	QMSQXOQMJJNFQO-MWTRTKDXSA-N	1	2	438.459	2.534	1	30		IFEFLO
NC(=[NH2+])NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)c(C(F)(F)F)c1	ZINC000095556312	563181572	/nfs/dbraw/zinc/18/15/72/563181572.db2.gz	VJPXKQFVZCUMDB-UHFFFAOYSA-N	1	2	434.418	2.844	1	30		IFEFLO
C[C@@]([NH3+])(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000095562349	563182673	/nfs/dbraw/zinc/18/26/73/563182673.db2.gz	OPJOTQHGJKBGGA-QGZVFWFLSA-N	1	2	429.395	2.846	1	30		IFEFLO
Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21	ZINC000028353804	563053280	/nfs/dbraw/zinc/05/32/80/563053280.db2.gz	IVPSGCFSOHVCMQ-OAQYLSRUSA-N	1	2	435.553	2.685	1	30		IFEFLO
Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21	ZINC000028353798	563053309	/nfs/dbraw/zinc/05/33/09/563053309.db2.gz	IVPSGCFSOHVCMQ-NRFANRHFSA-N	1	2	435.553	2.685	1	30		IFEFLO