smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)NCc1cccc2c1OCCc1sc(NC(N)=[NH2+])nc1-2	ZINC000026991580	202151353	/nfs/dbraw/zinc/15/13/53/202151353.db2.gz	YWUKVBDMUJGUHY-UHFFFAOYSA-N	1	1	331.401	1.286	1	30		EDEFMO
COc1ccc2c(c1O)[C@@]13C[C@@]24C[N@@H+](C)[C@@H]4[C@H]1C=C(OC)C(=O)C3	ZINC000070455604	560047035	/nfs/dbraw/zinc/04/70/35/560047035.db2.gz	JGSRRXLGUSDJSP-CFTLBWQVSA-N	1	1	327.380	1.727	1	30	biogenic,in-vitro	EDEFMO
COc1ccc2c(c1O)[C@@]13C[C@@]24C[N@H+](C)[C@@H]4[C@H]1C=C(OC)C(=O)C3	ZINC000070455604	560047037	/nfs/dbraw/zinc/04/70/37/560047037.db2.gz	JGSRRXLGUSDJSP-CFTLBWQVSA-N	1	1	327.380	1.727	1	30	biogenic,in-vitro	EDEFMO
C#CCO[C@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5	ZINC000103268971	219280500	/nfs/dbraw/zinc/28/05/00/219280500.db2.gz	KYMHPLZWFOLZAR-INDMIFKZSA-N	1	1	325.364	1.406	1	30		EDEFMO
C=CC[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)CC/C(=N\O)[C@@H]3O5	ZINC000029468021	202187660	/nfs/dbraw/zinc/18/76/60/202187660.db2.gz	HYVXNBHEYCFIRR-LDRQGVLPSA-N	1	1	342.395	1.563	1	30		EDEFMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	ZINC000095099431	565173139	/nfs/dbraw/zinc/17/31/39/565173139.db2.gz	QKJHMSVYYFCUJP-VSTUCIPNSA-N	1	1	342.439	1.529	1	30	biogenic,in-vitro	EDEFMO
C=C1[C@@H](O)[C@]23CC[C@@H]4[C@]56CC(=O)C[C@@]4(C)C[N@H+](C)[C@@H]5[C@H]2C(=O)[C@H]1C[C@H]36	ZINC000095910383	560058861	/nfs/dbraw/zinc/05/88/61/560058861.db2.gz	SZIAAQYFFVRAJG-NXKCSVIVSA-N	1	1	341.451	1.818	1	30	biogenic,in-vitro	EDEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5	ZINC000003201977	440891284	/nfs/dbraw/zinc/89/12/84/440891284.db2.gz	UZHSEJADLWPNLE-FCLVOEFKSA-N	1	1	327.380	1.301	2	30	in-vitro	EDEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(C(N)=O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@H]3O5	ZINC000040394551	213297894	/nfs/dbraw/zinc/29/78/94/213297894.db2.gz	UHTVVDCKOSRQTI-LIHGBGNGSA-N	1	1	338.407	1.148	1	30		EDEFMO
COCCNC(=[NH2+])Nc1nc(-c2cccc(CNC(C)=O)n2)cs1	ZINC000003918225	210094807	/nfs/dbraw/zinc/09/48/07/210094807.db2.gz	PIQMUXREGNGYEB-UHFFFAOYSA-N	1	1	348.432	1.023	1	30		EDEFMO
Cc1ccc(/C(=N/O)N2CC[NH+](C)CC2)c(Oc2cccnc2)n1	ZINC000072184797	216067650	/nfs/dbraw/zinc/06/76/50/216067650.db2.gz	NAFPGHLGGJRZBL-SILNSSARSA-N	1	1	327.388	1.961	1	30		EDEFMO
CC(=O)NCc1ccc2c(c1)-c1nc(NC(N)=[NH2+])sc1CCO2	ZINC000026983872	202151538	/nfs/dbraw/zinc/15/15/38/202151538.db2.gz	ASCNAPZUDFABKD-UHFFFAOYSA-N	1	1	331.401	1.286	1	30		EDEFMO
COCC[NH+]1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1	ZINC000028570140	581096649	/nfs/dbraw/zinc/09/66/49/581096649.db2.gz	OJHUAZLBDXRNHA-UHFFFAOYSA-N	1	1	345.432	1.317	1	30		EDEFMO
CS(=O)(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccc(C#N)cc3)C2)C1	ZINC000003956185	210095491	/nfs/dbraw/zinc/09/54/91/210095491.db2.gz	NHZCLCKMQKVEKR-KRWDZBQOSA-N	1	1	333.457	1.806	1	30		EDEFMO
N=C(NC(N)=[NH2+])SCc1cccc(I)c1	ZINC000103235958	219273297	/nfs/dbraw/zinc/27/32/97/219273297.db2.gz	VSGGSIGQKGJSKS-UHFFFAOYSA-N	1	1	334.186	1.733	1	30		EDEFMO
CC(C)C[C@@H](CO)N1CC[N@H+](Cc2cccc(C#N)c2)CCC1=O	ZINC000012474534	211390290	/nfs/dbraw/zinc/39/02/90/211390290.db2.gz	CCHABXUCPJKJAL-SFHVURJKSA-N	1	1	329.444	2.000	3	30		EDEFMO
CC(C)C[C@@H](CO)N1CC[N@@H+](Cc2cccc(C#N)c2)CCC1=O	ZINC000012474534	211390294	/nfs/dbraw/zinc/39/02/94/211390294.db2.gz	CCHABXUCPJKJAL-SFHVURJKSA-N	1	1	329.444	2.000	3	30		EDEFMO
CO[C@@H]1C[C@]23CC[N@H+](C)[C@H](Cc4cc5c(cc42)OCO5)C3=CC1=O	ZINC000095909440	560059757	/nfs/dbraw/zinc/05/97/57/560059757.db2.gz	PPCPJTZWJZSEGN-NIKGAXFTSA-N	1	1	327.380	1.828	1	30	biogenic,in-vitro	EDEFMO
CO[C@@H]1C[C@]23CC[N@@H+](C)[C@H](Cc4cc5c(cc42)OCO5)C3=CC1=O	ZINC000095909440	560059758	/nfs/dbraw/zinc/05/97/58/560059758.db2.gz	PPCPJTZWJZSEGN-NIKGAXFTSA-N	1	1	327.380	1.828	1	30	biogenic,in-vitro	EDEFMO
CC[C@@H](C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)NCc1ccc(OC)cc1	ZINC000038311864	213207908	/nfs/dbraw/zinc/20/79/08/213207908.db2.gz	HSFAOLDWEWEHNY-XPKDYRNWSA-N	1	1	339.505	1.573	1	30		EDEFMO
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@H+]3C)[C@H]1O5	ZINC000029467673	202186799	/nfs/dbraw/zinc/18/67/99/202186799.db2.gz	KNZUCVGOSRJZOV-SWRGRZTJSA-N	1	1	330.384	1.179	1	30		EDEFMO
C=C1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@H](C)[C@@H]1C)[C@H]23	ZINC000070450841	560049220	/nfs/dbraw/zinc/04/92/20/560049220.db2.gz	FLUOSFVUPTUYEX-OJLVENBBSA-N	1	1	335.400	1.049	1	30	biogenic,in-vitro	EDEFMO
C=CC[N@@H+]1C[C@@H]2[C@@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040861399	213394594	/nfs/dbraw/zinc/39/45/94/213394594.db2.gz	PPOMIEBKBJAFCD-JQHSSLGASA-N	1	1	332.444	1.899	1	30		EDEFMO