smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCc3[nH+]c(C)c(C)cc32)[C@H](CO)O1	ZINC000007998361	204258287	/nfs/dbraw/zinc/25/82/87/204258287.db2.gz	ZNDLMMWGIFFBCM-FJTYRZEVSA-N	1	1	399.535	3.494	1	30		GGEFMO
C=CCN1c2cc(C(=O)N3CC[NH+](C)CC3)ccc2Sc2ccccc2C1=O	ZINC000003051302	204532636	/nfs/dbraw/zinc/53/26/36/204532636.db2.gz	WWDATGFAYIDQCQ-UHFFFAOYSA-N	1	1	393.512	3.372	3	30		GGEFMO
CCNc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1	ZINC000040949509	205075538	/nfs/dbraw/zinc/07/55/38/205075538.db2.gz	HVYFTVFIEUKSKZ-UHFFFAOYSA-N	1	1	378.457	3.275	1	30		GGEFMO
CCCCCCCC(=O)NCC[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1	ZINC000058569274	205176297	/nfs/dbraw/zinc/17/62/97/205176297.db2.gz	NZIDKBFZBCJNNI-UHFFFAOYSA-N	1	1	386.540	3.443	1	30		GGEFMO
C=CC[C@@H]1C=C[C@@H](O/N=C(/C)CCN2CCCc3[nH+]c(C)c(C)cc32)[C@@H](CO)O1	ZINC000169341077	136197119	/nfs/dbraw/zinc/19/71/19/136197119.db2.gz	ZNDLMMWGIFFBCM-MWHRADGFSA-N	1	1	399.535	3.494	1	30		GGEFMO
C=CCN1c2cc(C(=O)NCC[N@H+](C)Cc3ccccc3)ccc2SCC1=O	ZINC000003040920	518873992	/nfs/dbraw/zinc/87/39/92/518873992.db2.gz	RIYHAQWHBWKIKS-UHFFFAOYSA-N	1	1	395.528	3.173	1	30		GGEFMO
CON=Cc1c(N)ncnc1Nc1ccc2[nH]c(Cc3cccc(F)c3)[nH+]c2c1	ZINC000029044440	581096196	/nfs/dbraw/zinc/09/61/96/581096196.db2.gz	DFXACJCBWLFSNJ-KIBLKLHPSA-N	1	1	391.410	3.389	1	30		GGEFMO
N#CCC[NH+]1CCC(n2c(C[C@@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095562529	208232290	/nfs/dbraw/zinc/23/22/90/208232290.db2.gz	WKQIRKOOEYBXBJ-INIZCTEOSA-N	1	1	378.480	3.185	1	30		GGEFMO
C=C[C@@]1(O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2Oc2ccc(Cl)cc21	ZINC000045356651	209095877	/nfs/dbraw/zinc/09/58/77/209095877.db2.gz	KRFTWIGDDOPHGW-OAQYLSRUSA-N	1	1	384.863	3.255	1	30		GGEFMO
N#CCC[NH+]1CCC(n2c(C[C@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095562530	211277033	/nfs/dbraw/zinc/27/70/33/211277033.db2.gz	WKQIRKOOEYBXBJ-MRXNPFEDSA-N	1	1	378.480	3.185	1	30		GGEFMO
CC[C@H]1CCCC[N@H+]1[C@@H](O)Cn1c2ccccc2n2c1c(C#N)c(C)cc2=O	ZINC000066258511	211002385	/nfs/dbraw/zinc/00/23/85/211002385.db2.gz	UZQJCHVBBRMKLW-KKSFZXQISA-N	1	1	378.476	3.017	1	30		GGEFMO
C=C[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@@H+]2C	ZINC000169326691	212112740	/nfs/dbraw/zinc/11/27/40/212112740.db2.gz	CQFFQKYBSCXZRX-WCVJEAGWSA-N	1	1	397.256	3.485	1	30		GGEFMO
C[C@@H]1CCC[N@H+]1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O	ZINC000059114242	222055493	/nfs/dbraw/zinc/05/54/93/222055493.db2.gz	HUHFBMZFDZXFIC-MRXNPFEDSA-N	1	1	376.460	3.228	1	30		GGEFMO
C[C@@H]1CCC[N@H+]1CCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O	ZINC000059114038	222056039	/nfs/dbraw/zinc/05/60/39/222056039.db2.gz	VCQCSXTXOSODCY-MRXNPFEDSA-N	1	1	376.460	3.228	1	30		GGEFMO
C[N@H+]1CCC[C@@H](n2c3ccccc3nc2-c2cccc(/C=C/C(=O)NO)c2)C1	ZINC000049072179	205126109	/nfs/dbraw/zinc/12/61/09/205126109.db2.gz	ABIUFIYFFWDIDH-IENJSVCTSA-N	1	1	376.460	3.489	1	30		GGEFMO
CC(C)N1C(=O)C(=O)N=C1NC(Nc1ccc(Cl)c(Cl)c1)=[NH+]C(C)(C)C	ZINC000066073599	205239456	/nfs/dbraw/zinc/23/94/56/205239456.db2.gz	YBLZOZQBLBQIRA-UHFFFAOYSA-N	1	1	398.294	3.283	1	30		GGEFMO
COC(=O)[C@@H]1C[C@@]23C[N@@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@@]31CC=C(C(C)C)OC1	ZINC000084669258	205397598	/nfs/dbraw/zinc/39/75/98/205397598.db2.gz	GZJZQFLMLDVBRN-NEBPJVMRSA-N	1	1	399.531	3.353	1	30		GGEFMO
C[C@H]1CCC[N@@H+](CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1	ZINC000103170757	206229223	/nfs/dbraw/zinc/22/92/23/206229223.db2.gz	SICDEVVHDDYYDI-FQEVSTJZSA-N	1	1	386.499	3.436	1	30		GGEFMO
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@@H](C)O)C[N@H+](C)[C@@H]1C2	ZINC000029487000	206254670	/nfs/dbraw/zinc/25/46/70/206254670.db2.gz	GSTYJRWRSMNLET-OAPZCEPQSA-N	1	1	382.504	3.100	1	30		GGEFMO
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@H](C)O)C[N@H+](C)[C@@H]1C2	ZINC000029487003	206256785	/nfs/dbraw/zinc/25/67/85/206256785.db2.gz	GSTYJRWRSMNLET-COVSOMHOSA-N	1	1	382.504	3.100	1	30		GGEFMO
CCC1=CC[C@]2(CO1)[C@H]1C[N@@H+](C)C[C@@]23C[C@@H](C(=O)OC)[C@H]2CC(=O)C(=C23)CC1	ZINC000084652013	208096720	/nfs/dbraw/zinc/09/67/20/208096720.db2.gz	UTUJKBUHRNZPHE-GSVAVMSOSA-N	1	1	385.504	3.107	1	30		GGEFMO
CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3ccc(C#N)cc3[nH]2)CC1	ZINC000005963015	209232874	/nfs/dbraw/zinc/23/28/74/209232874.db2.gz	UPIYXGWFALWDAQ-UHFFFAOYSA-N	1	1	388.475	3.217	1	30		GGEFMO
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@@H](C)O)C[N@H+](C)[C@@H]1C2	ZINC000029487006	209180899	/nfs/dbraw/zinc/18/08/99/209180899.db2.gz	GSTYJRWRSMNLET-UXPGNFPBSA-N	1	1	382.504	3.100	1	30		GGEFMO
C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019366531	209173429	/nfs/dbraw/zinc/17/34/29/209173429.db2.gz	MOPAGBUTUMYKRR-IEGUWTFLSA-N	1	1	393.531	3.464	1	30		GGEFMO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019366531	209173432	/nfs/dbraw/zinc/17/34/32/209173432.db2.gz	MOPAGBUTUMYKRR-IEGUWTFLSA-N	1	1	393.531	3.464	1	30		GGEFMO
C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019366531	209173433	/nfs/dbraw/zinc/17/34/33/209173433.db2.gz	MOPAGBUTUMYKRR-IEGUWTFLSA-N	1	1	393.531	3.464	1	30		GGEFMO
C=C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@@H+]2C	ZINC000013779955	209162776	/nfs/dbraw/zinc/16/27/76/209162776.db2.gz	CQFFQKYBSCXZRX-JJXSEGSLSA-N	1	1	397.256	3.485	1	30		GGEFMO
C=CCn1cc2c3c1cccc3[C@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)C[N@H+](C)[C@@H]1C2	ZINC000169312882	212112971	/nfs/dbraw/zinc/11/29/71/212112971.db2.gz	GSTYJRWRSMNLET-MHVGAEQCSA-N	1	1	382.504	3.100	1	30		GGEFMO
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@H](C)O)C[N@H+](C)[C@@H]1C2	ZINC000029487009	212109787	/nfs/dbraw/zinc/10/97/87/212109787.db2.gz	GSTYJRWRSMNLET-BQRMZNRMSA-N	1	1	382.504	3.100	1	30		GGEFMO
O=c1[nH]c2ccc(C#CC[NH+]3CCC(O)(Cc4ccc(F)cc4)CC3)cc2s1	ZINC000028226109	212108914	/nfs/dbraw/zinc/10/89/14/212108914.db2.gz	HFNHAUYGBNSUGI-UHFFFAOYSA-N	1	1	396.487	3.150	1	30		GGEFMO
C=CC[N@@H+]1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1ccc(OC)c(OC)c13	ZINC000028224758	212108796	/nfs/dbraw/zinc/10/87/96/212108796.db2.gz	KDFRJSVRNVMBEI-UEVCKROQSA-N	1	1	385.504	3.286	1	30		GGEFMO
CCC1=CC[C@@]2(CO1)[C@H]1C[N@@H+](C)C[C@@]23C[C@@H](C(=O)OC)[C@H]2CC(=O)C(=C23)CC1	ZINC000084652012	222319340	/nfs/dbraw/zinc/31/93/40/222319340.db2.gz	UTUJKBUHRNZPHE-XIEMSIHMSA-N	1	1	385.504	3.107	1	30		GGEFMO
COC(=O)[C@@H]1C[C@@]23C[N@@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@]31CC=C(C(C)C)OC1	ZINC000084669257	222319680	/nfs/dbraw/zinc/31/96/80/222319680.db2.gz	GZJZQFLMLDVBRN-ZXCKWKJXSA-N	1	1	399.531	3.353	1	30		GGEFMO
N#CCC[NH+]1CCC(n2c(CC3CCOCC3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095558252	222355093	/nfs/dbraw/zinc/35/50/93/222355093.db2.gz	IHGDOACPUGCURU-UHFFFAOYSA-N	1	1	392.507	3.432	1	30		GGEFMO