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[N@H+](C)[C@@H](C)CC(c1ccccc1)(c1ccccc1)[C@@H](CC)OC(C)=O	ZINC000028011691	209180861	/nfs/dbraw/zinc/18/08/61/209180861.db2.gz	MFVMWISSDSWSGI-GBXCKJPGSA-N	1	1	379.544	5.211	1	30		GKEFMO
C=CC[N@H+](C)[C@H](C)CC(c1ccccc1)(c1ccccc1)[C@H](CC)OC(C)=O	ZINC000028011688	212108586	/nfs/dbraw/zinc/10/85/86/212108586.db2.gz	MFVMWISSDSWSGI-YKSBVNFPSA-N	1	1	379.544	5.211	1	30		GKEFMO
[N-]=[N+]=Nc1ccc2c(c1)[nH+]c1cc(N=[N+]=[N-])ccc1c2Nc1ccc(C(N)=O)cc1	ZINC000013601082	221276677	/nfs/dbraw/zinc/27/66/77/221276677.db2.gz	RVLOHKXDQFEPSZ-UHFFFAOYSA-N	1	1	395.386	6.114	1	30		GKEFMO
CC1=C2C[C@]34CC[C@H]5CCCC[C@]3(CC#CC[C@@H]3CCC[C@@]36C[N@H+]6C4)[C@@]25CC1	ZINC000085548188	291145981	/nfs/dbraw/zinc/14/59/81/291145981.db2.gz	ZBMKLGHAVKTDIG-DWDJMIJKSA-N	1	1	375.600	6.095	1	30	biogenic,in-vitro	GKEFMO
C=CC[N@H+](C)[C@H](C)CC(c1ccccc1)(c1ccccc1)[C@@H](CC)OC(C)=O	ZINC000028011683	206255723	/nfs/dbraw/zinc/25/57/23/206255723.db2.gz	MFVMWISSDSWSGI-HYBUGGRVSA-N	1	1	379.544	5.211	1	30		GKEFMO
CC(C)(C)Cn1ccnc1NC(Nc1ccc(Cl)c(Cl)c1)=[NH+]C(C)(C)C	ZINC000072118150	222207442	/nfs/dbraw/zinc/20/74/42/222207442.db2.gz	LYRXMYNBSVGCFZ-UHFFFAOYSA-N	1	1	396.366	5.724	1	30		GKEFMO
CC(C)(C)Cn1cc[nH+]c1NC(=NC(C)(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000072118150	222207445	/nfs/dbraw/zinc/20/74/45/222207445.db2.gz	LYRXMYNBSVGCFZ-UHFFFAOYSA-N	1	1	396.366	5.724	1	30		GKEFMO
CC(C)C[C@@H]1CCC[N@H+]1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1	ZINC000028901257	204883660	/nfs/dbraw/zinc/88/36/60/204883660.db2.gz	RHFSRDCQLJSCGQ-MHZLTWQESA-N	1	1	382.551	6.431	1	30		GKEFMO
C[N@@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Br)cc1)C2	ZINC000049071192	205125769	/nfs/dbraw/zinc/12/57/69/205125769.db2.gz	AYCKYQZPQHKMFZ-HBMCJLEFSA-N	1	1	399.332	5.168	1	30		GKEFMO
C=CC[NH+](CC=C)Cc1c(C)nc2n1c1cccnc1n2-c1c(C)cc(C)cc1C	ZINC000028903718	206255331	/nfs/dbraw/zinc/25/53/31/206255331.db2.gz	NUWGXTJSQNIEHU-UHFFFAOYSA-N	1	1	399.542	5.081	1	30		GKEFMO
C[C@H]1CC[C@@H]([NH2+]Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CC#N)cc2)CC1	ZINC000101106220	208387464	/nfs/dbraw/zinc/38/74/64/208387464.db2.gz	RVPBZENCLAAXGH-VVOJOOEHSA-N	1	1	396.538	5.382	1	30		GKEFMO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1Cl)[NH2+][C@H]2c1ccccc1Cl	ZINC000071316768	222179873	/nfs/dbraw/zinc/17/98/73/222179873.db2.gz	VFKRDELCZPOFKA-OBMJPTGESA-N	1	1	389.326	5.798	1	30		GKEFMO
N#CC(CC[N@@H+]1CC=C(c2ccccc2)CC1)(c1ccccc1)c1ccccc1	ZINC000095558612	222354126	/nfs/dbraw/zinc/35/41/26/222354126.db2.gz	IFQNYCVYXFNQND-UHFFFAOYSA-N	1	1	378.519	5.676	1	30		GKEFMO
CC(C)c1cc(NC(=NC2CCCCC2)Nc2nccs2)c2ccccc2[nH+]1	ZINC000026143619	212156889	/nfs/dbraw/zinc/15/68/89/212156889.db2.gz	XYNKPCVBAICDRS-UHFFFAOYSA-N	1	1	393.560	5.837	1	30		GKEFMO
CCn1c2ccccc2c2cc(C=NNc3cc(C)[nH+]c4ccccc34)ccc21	ZINC000038889682	205040130	/nfs/dbraw/zinc/04/01/30/205040130.db2.gz	ABTPQIPBAGTLCD-WGOQTCKBSA-N	1	1	378.479	5.539	1	30		GKEFMO
CC1C[C@H]2C(=NO)[C@@H](C1)[C@@H](c1ccccc1Cl)[NH2+][C@H]2c1ccccc1Cl	ZINC000058519777	205176726	/nfs/dbraw/zinc/17/67/26/205176726.db2.gz	WXBPEUBAFFZMKT-CKKFDQDXSA-N	1	1	389.326	5.872	1	30		GKEFMO
C=C[C@H]1C[N@@H+](CCCCC)CC[C@H]1CC(=C)C(=O)c1ccnc2ccccc21	ZINC000084672191	205397644	/nfs/dbraw/zinc/39/76/44/205397644.db2.gz	WLMRECBNQGJWBJ-SFTDATJTSA-N	1	1	376.544	5.678	1	30		GKEFMO
C[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)[N@H+](C)[C@@H]1c1ccccc1	ZINC000169316317	205826889	/nfs/dbraw/zinc/82/68/89/205826889.db2.gz	KCMBZZIDKUGKLJ-LFSWXEOUSA-N	1	1	384.523	6.013	1	30		GKEFMO
N#Cc1ccc2[nH]c(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH+]c2c1	ZINC000084671611	211173077	/nfs/dbraw/zinc/17/30/77/211173077.db2.gz	GAHCTGQCJXQYNK-UHFFFAOYSA-N	1	1	395.344	5.384	1	30	in-vitro	GKEFMO
COc1cccc2c1C[N@H+]([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2	ZINC000100890125	208382865	/nfs/dbraw/zinc/38/28/65/208382865.db2.gz	XBBDUHCKEUBCPR-BGYRXZFFSA-N	1	1	385.511	5.133	1	30		GKEFMO
CC(C)n1ccnc1NC(Nc1ccc(Cl)c(Cl)c1)=[NH+]CC(C)(C)C	ZINC000072118149	222207316	/nfs/dbraw/zinc/20/73/16/222207316.db2.gz	CAIXMJZPWIWOKN-UHFFFAOYSA-N	1	1	382.339	5.506	1	30		GKEFMO
CCCC[N@H+](CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)CCC	ZINC000026831394	212108162	/nfs/dbraw/zinc/10/81/62/212108162.db2.gz	KRXAPJACJRXRGS-AREMUKBSSA-N	1	1	397.603	5.319	1	30		GKEFMO
C=CC[N@@H+]1[C@@H]2CC[C@H]1CC(=C(c1ccccc1)c1ccc(C(=O)NCC)cc1)C2	ZINC000026189455	212107798	/nfs/dbraw/zinc/10/77/98/212107798.db2.gz	MEXPGTSLRDTLMA-PSWAGMNNSA-N	1	1	386.539	5.051	1	30		GKEFMO
CCCC[N@H+](CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1)CCC	ZINC000026831391	206253530	/nfs/dbraw/zinc/25/35/30/206253530.db2.gz	KRXAPJACJRXRGS-SANMLTNESA-N	1	1	397.603	5.319	1	30		GKEFMO
N#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(nc[nH+]c2N)n1C1CCCC1	ZINC000026266741	207312047	/nfs/dbraw/zinc/31/20/47/207312047.db2.gz	VMZBKTOJOWBBSN-UHFFFAOYSA-N	1	1	395.466	5.460	1	30		GKEFMO
CO/N=C1\C[C@@H](c2ccc(Cl)cc2)[N@H+](C)[C@@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000073404076	208037101	/nfs/dbraw/zinc/03/71/01/208037101.db2.gz	WYPYMODGHXAIDU-LBYCEHKMSA-N	1	1	377.315	5.750	1	30		GKEFMO
CO/N=C1\C[C@@H](c2ccc(Cl)cc2)[N@@H+](C)[C@@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000073404076	208037104	/nfs/dbraw/zinc/03/71/04/208037104.db2.gz	WYPYMODGHXAIDU-LBYCEHKMSA-N	1	1	377.315	5.750	1	30		GKEFMO
COc1cccc2c1CC[N@H+]([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2	ZINC000100803735	208381949	/nfs/dbraw/zinc/38/19/49/208381949.db2.gz	YQSJTZPMJWLLSZ-KESTWPANSA-N	1	1	385.511	5.133	1	30		GKEFMO
C=C(C)c1c(OC)ccc2cc([C@@H]3C[C@H]4CC[C@@H]([C@@H]3C(=O)CC)[N@@H+]4C)ccc21	ZINC000169306554	209184041	/nfs/dbraw/zinc/18/40/41/209184041.db2.gz	HNDBRFIOUNWISY-FKRYTKDZSA-N	1	1	377.528	5.427	1	30		GKEFMO
C[N@@H+]1[C@@H]2CC[C@H]1/C(=C\c1ccc(Cl)cc1)C(=O)/C2=C/c1ccc(Cl)cc1	ZINC000040408472	205065147	/nfs/dbraw/zinc/06/51/47/205065147.db2.gz	YILQAVVQOZRPNH-LZIHZRPDSA-N	1	1	384.306	5.506	1	30		GKEFMO
C[N@H+]1[C@@H]2CC[C@H]1/C(=C\c1ccc(Cl)cc1)C(=O)/C2=C/c1ccc(Cl)cc1	ZINC000040408472	205065150	/nfs/dbraw/zinc/06/51/50/205065150.db2.gz	YILQAVVQOZRPNH-LZIHZRPDSA-N	1	1	384.306	5.506	1	30		GKEFMO
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)OC	ZINC000043075287	205081952	/nfs/dbraw/zinc/08/19/52/205081952.db2.gz	LQKXJVANJXOQIJ-NRFANRHFSA-N	1	1	398.632	5.255	1	30		GKEFMO
CCCCCCCC/C=C\c1c(C)[nH+]c(C)c(/C=C\CCCCCCCC)c1C	ZINC000084687116	208096275	/nfs/dbraw/zinc/09/62/75/208096275.db2.gz	WSTOGLHLXXYAKJ-YEUCEMRASA-N	1	1	397.691	9.534	1	30		GKEFMO
COc1ccc(C(Nc2ccc(Cl)c([N+](=O)[O-])c2)=[NH+]c2ccccc2)cc1	ZINC000096914213	208326960	/nfs/dbraw/zinc/32/69/60/208326960.db2.gz	LGEDFMUKKOJULU-UHFFFAOYSA-N	1	1	381.819	5.447	1	30		GKEFMO
C[N@@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1)C2	ZINC000049071516	221996034	/nfs/dbraw/zinc/99/60/34/221996034.db2.gz	XNSCEIAPPDROEG-HBMCJLEFSA-N	1	1	388.433	5.424	1	30		GKEFMO
C[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)csc21	ZINC000027766290	209243949	/nfs/dbraw/zinc/24/39/49/209243949.db2.gz	DAZRNHYOEJNLNI-FNORWQNLSA-N	1	1	376.363	5.701	1	30		GKEFMO
C=CCOC[C@H]1Cc2c3ccccc3n(Cc3ccccc3)c2[C@@H]2CCCC[N@H+]12	ZINC000073276789	212059082	/nfs/dbraw/zinc/05/90/82/212059082.db2.gz	QBBPPCFZWVDTKS-BWKNWUBXSA-N	1	1	386.539	5.344	1	30		GKEFMO
C=CCOC[C@H]1Cc2c3ccccc3n(Cc3ccccc3)c2[C@@H]2CCCC[N@@H+]12	ZINC000073276789	212059085	/nfs/dbraw/zinc/05/90/85/212059085.db2.gz	QBBPPCFZWVDTKS-BWKNWUBXSA-N	1	1	386.539	5.344	1	30		GKEFMO
COc1cccc2c1C[N@H+]([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2	ZINC000100807490	208380875	/nfs/dbraw/zinc/38/08/75/208380875.db2.gz	XBBDUHCKEUBCPR-MXVIHJGJSA-N	1	1	385.511	5.133	1	30		GKEFMO
C=C(C)c1c(OC)ccc2cc([C@H]3C[C@@H]4CC[C@H]([C@@H]3C(=O)CC)[N@@H+]4C)ccc21	ZINC000029321236	212109887	/nfs/dbraw/zinc/10/98/87/212109887.db2.gz	HNDBRFIOUNWISY-FXWJEBAPSA-N	1	1	377.528	5.427	1	30		GKEFMO
N#Cc1ccc2[nH]cc(C3=CC[N@H+]([C@H]4Cc5cccc6cccc4c56)CC3)c2c1	ZINC000040565338	205067923	/nfs/dbraw/zinc/06/79/23/205067923.db2.gz	WRIFEQYWHAWZRY-VWLOTQADSA-N	1	1	375.475	5.579	1	30		GKEFMO
C=C[C@H]1C[N@@H+](CCCCCC)CC[C@H]1CCC(=O)c1ccnc2ccccc21	ZINC000084687888	206296452	/nfs/dbraw/zinc/29/64/52/206296452.db2.gz	UDAODPSIHVTODE-LEWJYISDSA-N	1	1	378.560	5.902	1	30		GKEFMO
COc1ccc2c(c1)C[N@@H+]([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2	ZINC000100804247	208380974	/nfs/dbraw/zinc/38/09/74/208380974.db2.gz	NJOFHKOATSZZIA-XUTJKUGGSA-N	1	1	385.511	5.133	1	30		GKEFMO
C[N@H+]1C[C@@H]2[C@@H](c3ccccc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1	ZINC000013660936	221279812	/nfs/dbraw/zinc/27/98/12/221279812.db2.gz	BRGCYPGKUKJPHW-MGDIVGHDSA-N	1	1	390.530	5.677	3	30		GKEFMO