smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)COCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630665373	451320312	/nfs/dbraw/zinc/32/03/12/451320312.db2.gz	UMKQLPMDQXNPKS-IAGOWNOFSA-N	0	2	346.427	1.813	10	30		EDEELN
C=C(C)COCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630665373	451320319	/nfs/dbraw/zinc/32/03/19/451320319.db2.gz	UMKQLPMDQXNPKS-IAGOWNOFSA-N	0	2	346.427	1.813	10	30		EDEELN
COC(=O)[C@@H](C)N1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@H]1C#N	ZINC000071682265	203102247	/nfs/dbraw/zinc/10/22/47/203102247.db2.gz	YTTTYVIHBGZXIK-SCZZXKLOSA-N	0	2	334.328	1.294	10	30		EDEELN
COC(=O)CCCS(=O)(=O)Nc1sc2c(c1C#N)CCC2	ZINC000049062501	204366625	/nfs/dbraw/zinc/36/66/25/204366625.db2.gz	OUOWIETVTSSDQH-UHFFFAOYSA-N	0	2	328.415	1.803	10	30		EDEELN
COC(=O)c1ccc(C=NNc2nnc(C(C)(C)C)c(=O)[nH]2)cc1	ZINC000006363925	440989052	/nfs/dbraw/zinc/98/90/52/440989052.db2.gz	SAWYWXDAWAFRBJ-RQZCQDPDSA-N	0	2	329.360	1.695	10	30		EDEELN
COC(=O)CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@H]1C#N	ZINC000071682266	203101925	/nfs/dbraw/zinc/10/19/25/203101925.db2.gz	KVXOXSAPFWPJCB-JTQLQIEISA-N	0	2	334.328	1.296	10	30		EDEELN
COc1cc2c(c(OC)c1OC)[C@@H](C#N)N(CC(OC)OC)C2=O	ZINC000071682271	203101917	/nfs/dbraw/zinc/10/19/17/203101917.db2.gz	NZNUTZVRNJWBFP-SNVBAGLBSA-N	0	2	336.344	1.352	10	30		EDEELN
C#CCNC(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O	ZINC000034768644	518272911	/nfs/dbraw/zinc/27/29/11/518272911.db2.gz	VVKYVYUZQJCVGG-UHFFFAOYSA-N	0	2	334.738	1.719	10	30		EDEELN
C#CC[NH2+][C@@H](C(=O)[O-])c1cc(OC)c(OC)cc1Br	ZINC000051963676	214110380	/nfs/dbraw/zinc/11/03/80/214110380.db2.gz	RGDMGUNAWYMBTD-GFCCVEGCSA-N	0	2	328.162	1.815	10	30		EDEELN
O=S(=O)(N=C(O)NN1C[C@@H]2CCC[C@@H]2C1)c1ccc(CO)cc1	ZINC000003651513	210071590	/nfs/dbraw/zinc/07/15/90/210071590.db2.gz	IHCHVBQHVIUSTM-BETUJISGSA-N	0	2	339.417	1.018	10	30	endogenous,world	EDEELN
C#CC[NH2+][C@@H](C(=O)[O-])c1cc(Br)c2c(c1)OCCO2	ZINC000051963359	214110009	/nfs/dbraw/zinc/11/00/09/214110009.db2.gz	LTZNDZFBJRYWJD-LLVKDONJSA-N	0	2	326.146	1.569	10	30		EDEELN
C#CCCn1c(=O)[nH]c(O)c(-c2cccc(Br)c2)c1=O	ZINC000164322263	526721476	/nfs/dbraw/zinc/72/14/76/526721476.db2.gz	HCIRVVFUEDGUEF-LLVKDONJSA-N	0	2	335.157	1.634	10	30		EDEELN
NS(=O)(=O)c1ccc(NN=Cc2cc([N+](=O)[O-])ccc2O)cc1	ZINC000035571777	213038706	/nfs/dbraw/zinc/03/87/06/213038706.db2.gz	MBZVTKCXMVVUQS-OVCLIPMQSA-N	0	2	336.329	1.394	10	30		EDEELN
C=CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	ZINC000039346337	213234783	/nfs/dbraw/zinc/23/47/83/213234783.db2.gz	PPGMBXPBVNLOMY-UHFFFAOYSA-N	0	2	345.374	1.777	10	30		EDEELN
C=CCCOCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630655603	451306137	/nfs/dbraw/zinc/30/61/37/451306137.db2.gz	YJQHHMHKROVFEX-IAGOWNOFSA-N	0	2	346.427	1.813	10	30		EDEELN
C=CCCOCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630655603	451306139	/nfs/dbraw/zinc/30/61/39/451306139.db2.gz	YJQHHMHKROVFEX-IAGOWNOFSA-N	0	2	346.427	1.813	10	30		EDEELN
CCc1c(O)n(-c2ccc(Br)cc2C#N)c(=O)[nH]c1=O	ZINC000164613406	529193459	/nfs/dbraw/zinc/19/34/59/529193459.db2.gz	SRBABPIGBGIKLQ-VIFPVBQESA-N	0	2	336.145	1.930	10	30		EDEELN
C#CCCn1c(=O)[nH]c(O)c(-c2cccc(Br)c2)c1=O	ZINC000164326298	526754475	/nfs/dbraw/zinc/75/44/75/526754475.db2.gz	TVRFLZSQAJULNO-UHFFFAOYSA-N	0	2	335.157	1.695	10	30		EDEELN
C#CCCn1c(O)c(-c2cccc(Br)c2)c(=O)[nH]c1=O	ZINC000164326298	526754477	/nfs/dbraw/zinc/75/44/77/526754477.db2.gz	TVRFLZSQAJULNO-UHFFFAOYSA-N	0	2	335.157	1.695	10	30		EDEELN
C#CCNC(=O)CCc1nnc(-c2cccc(OCC)c2)[nH]c1=O	ZINC000034764815	518274039	/nfs/dbraw/zinc/27/40/39/518274039.db2.gz	AKRRYZIXDVINPM-UHFFFAOYSA-N	0	2	326.356	1.325	10	30		EDEELN
C#CC[NH2+][C@H](C(=O)[O-])c1cc(Br)c2c(c1)OCCCO2	ZINC000051963353	214110371	/nfs/dbraw/zinc/11/03/71/214110371.db2.gz	ASBRJPLLYMQRTF-LBPRGKRZSA-N	0	2	340.173	1.959	10	30		EDEELN
C#CCn1c(C)cnc1NS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000033866237	441597698	/nfs/dbraw/zinc/59/76/98/441597698.db2.gz	RZBRNAZPFUFHME-UHFFFAOYSA-N	0	2	332.385	1.584	10	30		EDEELN
C=CCOCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630652165	451302897	/nfs/dbraw/zinc/30/28/97/451302897.db2.gz	XNFSELWQCBDIIR-HZPDHXFCSA-N	0	2	332.400	1.423	10	30		EDEELN
C=CCOCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630652165	451302899	/nfs/dbraw/zinc/30/28/99/451302899.db2.gz	XNFSELWQCBDIIR-HZPDHXFCSA-N	0	2	332.400	1.423	10	30		EDEELN
CC1=NN(C(N)=S)C(=O)C1=NNc1cc(-c2ccccc2)[nH]n1	ZINC000016157873	441217405	/nfs/dbraw/zinc/21/74/05/441217405.db2.gz	GSEKTWWNCALORH-XDHOZWIPSA-N	0	2	327.373	1.306	10	30		EDEELN
CC1CCN(S(=O)(=O)NCc2sccc2C#CCO)CC1	ZINC000148709431	201389141	/nfs/dbraw/zinc/38/91/41/201389141.db2.gz	ALSJHTQKBSHHBB-UHFFFAOYSA-N	0	2	328.459	1.158	10	30		EDEELN
Cc1ccc(S(=O)(=O)N=C(O)NCC(=O)Nc2ccccc2)cc1	ZINC000036101738	213067236	/nfs/dbraw/zinc/06/72/36/213067236.db2.gz	BFORRHPAPSWRBW-UHFFFAOYSA-N	0	2	347.396	1.826	10	30		EDEELN
C#CCCn1c(=O)[nH]c(O)c(-c2ccccc2Br)c1=O	ZINC000164322142	526754185	/nfs/dbraw/zinc/75/41/85/526754185.db2.gz	KGFLVUCGZVZVRF-UHFFFAOYSA-N	0	2	335.157	1.695	10	30		EDEELN
C#CCCn1c(O)c(-c2ccccc2Br)c(=O)[nH]c1=O	ZINC000164322142	526754189	/nfs/dbraw/zinc/75/41/89/526754189.db2.gz	KGFLVUCGZVZVRF-UHFFFAOYSA-N	0	2	335.157	1.695	10	30		EDEELN
C=C(C)COCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630665372	451319922	/nfs/dbraw/zinc/31/99/22/451319922.db2.gz	UMKQLPMDQXNPKS-DLBZAZTESA-N	0	2	346.427	1.813	10	30		EDEELN
C=C(C)COCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630665372	451319928	/nfs/dbraw/zinc/31/99/28/451319928.db2.gz	UMKQLPMDQXNPKS-DLBZAZTESA-N	0	2	346.427	1.813	10	30		EDEELN
O=C1NC(=O)[C@](F)(C(F)(F)F)[C@@H](OCC(F)(F)C(F)(F)F)N1	ZINC000584655210	448590511	/nfs/dbraw/zinc/59/05/11/448590511.db2.gz	AWUQLWXBIVKBDY-AWFVSMACSA-N	0	2	348.121	1.637	10	30		EDEELN
O=C1NC(=O)[C@](F)(C(F)(F)F)[C@H](OCC(F)(F)C(F)(F)F)N1	ZINC000584655219	448590567	/nfs/dbraw/zinc/59/05/67/448590567.db2.gz	AWUQLWXBIVKBDY-BBIVZNJYSA-N	0	2	348.121	1.637	10	30		EDEELN
C=CCOCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630652163	451303077	/nfs/dbraw/zinc/30/30/77/451303077.db2.gz	XNFSELWQCBDIIR-CVEARBPZSA-N	0	2	332.400	1.423	10	30		EDEELN
C=CCOCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630652163	451303079	/nfs/dbraw/zinc/30/30/79/451303079.db2.gz	XNFSELWQCBDIIR-CVEARBPZSA-N	0	2	332.400	1.423	10	30		EDEELN
N#Cc1c(F)cccc1NS(=O)(=O)C1CCS(=O)(=O)CC1	ZINC000050351268	214053652	/nfs/dbraw/zinc/05/36/52/214053652.db2.gz	VUDQQHMEBPOVCB-UHFFFAOYSA-N	0	2	332.378	1.016	10	30		EDEELN
CCOC(=O)CN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@H]1C#N	ZINC000071682261	215794630	/nfs/dbraw/zinc/79/46/30/215794630.db2.gz	NVXKCJRWNZWQQQ-JTQLQIEISA-N	0	2	334.328	1.296	10	30		EDEELN
C=CCCOCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630655605	451306686	/nfs/dbraw/zinc/30/66/86/451306686.db2.gz	YJQHHMHKROVFEX-SJORKVTESA-N	0	2	346.427	1.813	10	30		EDEELN
C=CCCOCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630655605	451306692	/nfs/dbraw/zinc/30/66/92/451306692.db2.gz	YJQHHMHKROVFEX-SJORKVTESA-N	0	2	346.427	1.813	10	30		EDEELN
C=CCOCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630652166	451303646	/nfs/dbraw/zinc/30/36/46/451303646.db2.gz	XNFSELWQCBDIIR-JKSUJKDBSA-N	0	2	332.400	1.423	10	30		EDEELN
C=CCOCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630652166	451303651	/nfs/dbraw/zinc/30/36/51/451303651.db2.gz	XNFSELWQCBDIIR-JKSUJKDBSA-N	0	2	332.400	1.423	10	30		EDEELN
C=C(C)COCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@@H+]1Cc1ccccc1	ZINC000630665377	451319712	/nfs/dbraw/zinc/31/97/12/451319712.db2.gz	UMKQLPMDQXNPKS-SJORKVTESA-N	0	2	346.427	1.813	10	30		EDEELN
C=C(C)COCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@H+]1Cc1ccccc1	ZINC000630665377	451319715	/nfs/dbraw/zinc/31/97/15/451319715.db2.gz	UMKQLPMDQXNPKS-SJORKVTESA-N	0	2	346.427	1.813	10	30		EDEELN
COc1cc2c(c(F)c1)C(=O)N(CCCN1CCOCC1)[C@@H]2C#N	ZINC000071679520	203101905	/nfs/dbraw/zinc/10/19/05/203101905.db2.gz	LOVRCDNWBJIGBU-OAHLLOKOSA-N	0	2	333.363	1.577	10	30		EDEELN
C#CC[NH2+][C@H](C(=O)[O-])c1cc(OC)c(OC)cc1Br	ZINC000051963674	214110516	/nfs/dbraw/zinc/11/05/16/214110516.db2.gz	RGDMGUNAWYMBTD-LBPRGKRZSA-N	0	2	328.162	1.815	10	30		EDEELN
COc1ccc(C(=O)C(Br)=C2OC(N)=NC2=O)cc1	ZINC000033894876	201388893	/nfs/dbraw/zinc/38/88/93/201388893.db2.gz	OZGMDNZABCYHDH-NTMALXAHSA-N	0	2	325.118	1.356	10	30		EDEELN
N#CC1c2cc(F)c(F)c(F)c2C(=O)N1[C@@H]1CCS(=O)(=O)C1	ZINC000071680148	203102045	/nfs/dbraw/zinc/10/20/45/203102045.db2.gz	GGOXOKRDEMPRNE-HZGVNTEJSA-N	0	2	330.287	1.311	10	30		EDEELN
N#Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)cc1	ZINC000072238968	203183756	/nfs/dbraw/zinc/18/37/56/203183756.db2.gz	UZKCQPJWPCXHFK-UHFFFAOYSA-N	0	2	325.353	1.940	10	30		EDEELN
COC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1C#N	ZINC000113446946	441610028	/nfs/dbraw/zinc/61/00/28/441610028.db2.gz	OQHOTMKCTSFSNF-UHFFFAOYSA-N	0	2	332.341	1.077	10	30		EDEELN
O=C1NC(=O)[C@@](F)(C(F)(F)F)[C@@H](OCC(F)(F)C(F)(F)F)N1	ZINC000584655221	448590312	/nfs/dbraw/zinc/59/03/12/448590312.db2.gz	AWUQLWXBIVKBDY-CVYQJGLWSA-N	0	2	348.121	1.637	10	30		EDEELN
CN1C(=O)CC[C@@H](C(=O)N2CCN(CC#N)CC2)[C@@H]1c1ccccc1	ZINC000174343344	207013160	/nfs/dbraw/zinc/01/31/60/207013160.db2.gz	WVDAIQYTLRFDON-AEFFLSMTSA-N	0	2	340.427	1.264	10	30		EDEELN
O=C1NC(=O)[C@@](F)(C(F)(F)F)[C@H](OCC(F)(F)C(F)(F)F)N1	ZINC000584655222	448590271	/nfs/dbraw/zinc/59/02/71/448590271.db2.gz	AWUQLWXBIVKBDY-DZSWIPIPSA-N	0	2	348.121	1.637	10	30		EDEELN
C#CCCn1c(=O)[nH]c(O)c(-c2cccc(Br)c2)c1=O	ZINC000164322381	526722489	/nfs/dbraw/zinc/72/24/89/526722489.db2.gz	HCIRVVFUEDGUEF-NSHDSACASA-N	0	2	335.157	1.634	10	30		EDEELN