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)N[C@@H]1[C@H](Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000001677556	194131102	/nfs/dbraw/zinc/13/11/02/194131102.db2.gz	CRVKPKMYALWGOW-IECFSIQFSA-N	0	1	467.504	-1.059	40	0		JAABMN
C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000003917694	194366675	/nfs/dbraw/zinc/36/66/75/194366675.db2.gz	LNDPHUOSLCCHHY-PYJNHQTQSA-N	0	1	469.499	-2.558	40	0		JAABMN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	ZINC000004522261	194391545	/nfs/dbraw/zinc/39/15/45/194391545.db2.gz	CRVKPKMYALWGOW-PNKHAZJDSA-N	0	1	467.504	-1.059	40	0		JAABMN
CC(=O)N[C@H]1[C@H](Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004522262	194391541	/nfs/dbraw/zinc/39/15/41/194391541.db2.gz	CRVKPKMYALWGOW-OBVSXPTNSA-N	0	1	467.504	-1.059	40	0		JAABMN
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	ZINC000004522263	194391530	/nfs/dbraw/zinc/39/15/30/194391530.db2.gz	CRVKPKMYALWGOW-JCECYMMASA-N	0	1	467.504	-1.059	40	0		JAABMN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000004522266	194391519	/nfs/dbraw/zinc/39/15/19/194391519.db2.gz	NVPQBSVXYCQSFY-BIVLZKPYSA-N	0	1	453.477	-1.367	40	0		JAABMN
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000004522267	194391669	/nfs/dbraw/zinc/39/16/69/194391669.db2.gz	NVPQBSVXYCQSFY-KSWRQPAISA-N	0	1	453.477	-1.367	40	0		JAABMN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000004522268	194391523	/nfs/dbraw/zinc/39/15/23/194391523.db2.gz	NVPQBSVXYCQSFY-UTSKFRMZSA-N	0	1	453.477	-1.367	40	0		JAABMN
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000004522269	194391636	/nfs/dbraw/zinc/39/16/36/194391636.db2.gz	NVPQBSVXYCQSFY-SIRPWMCASA-N	0	1	453.477	-1.367	40	0		JAABMN
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO	ZINC000004825167	194401375	/nfs/dbraw/zinc/40/13/75/194401375.db2.gz	WZBDAPCJMJWCPA-YJCQVBINSA-N	0	1	484.517	-1.781	40	0		JAABMN
C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO	ZINC000004825172	554482591	/nfs/dbraw/zinc/48/25/91/554482591.db2.gz	WZBDAPCJMJWCPA-OWMJJKSOSA-N	0	1	484.517	-1.781	40	0		JAABMN
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO	ZINC000004825178	554482601	/nfs/dbraw/zinc/48/26/01/554482601.db2.gz	WZBDAPCJMJWCPA-MYYSKAJMSA-N	0	1	484.517	-1.781	40	0		JAABMN
C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO	ZINC000004825185	554482501	/nfs/dbraw/zinc/48/25/01/554482501.db2.gz	WZBDAPCJMJWCPA-CEVBVUPMSA-N	0	1	484.517	-1.781	40	0		JAABMN
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004963040	554483818	/nfs/dbraw/zinc/48/38/18/554483818.db2.gz	MTAPNTGRYQXDAC-BGNCJLHMSA-N	0	1	495.363	-1.092	40	0		JAABMN
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004963042	554483868	/nfs/dbraw/zinc/48/38/68/554483868.db2.gz	MTAPNTGRYQXDAC-HWKXDMQWSA-N	0	1	495.363	-1.092	40	0		JAABMN
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004963044	554484048	/nfs/dbraw/zinc/48/40/48/554484048.db2.gz	MTAPNTGRYQXDAC-COWZWYNKSA-N	0	1	495.363	-1.092	40	0		JAABMN
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004963046	554484109	/nfs/dbraw/zinc/48/41/09/554484109.db2.gz	MTAPNTGRYQXDAC-VNUKXSOBSA-N	0	1	495.363	-1.092	40	0		JAABMN
C[C@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005462421	525840571	/nfs/dbraw/zinc/84/05/71/525840571.db2.gz	MWDMLAKKSFIPTQ-FLXRQSBHSA-N	0	1	497.549	-2.697	40	0		JAABMN
C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005462424	525856087	/nfs/dbraw/zinc/85/60/87/525856087.db2.gz	MWDMLAKKSFIPTQ-QNHTTWNFSA-N	0	1	497.549	-2.697	40	0		JAABMN
C[C@H](O)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005462428	525829281	/nfs/dbraw/zinc/82/92/81/525829281.db2.gz	MWDMLAKKSFIPTQ-IYXGVVJKSA-N	0	1	497.549	-2.697	40	0		JAABMN
C[C@@H](O)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005462433	525846356	/nfs/dbraw/zinc/84/63/56/525846356.db2.gz	MWDMLAKKSFIPTQ-CAXGVCPASA-N	0	1	497.549	-2.697	40	0		JAABMN
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005888684	554495368	/nfs/dbraw/zinc/49/53/68/554495368.db2.gz	QRAJXGDBCGNWBK-PFFFPCNUSA-N	0	1	477.446	-3.107	40	0		JAABMN
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005888694	554495299	/nfs/dbraw/zinc/49/52/99/554495299.db2.gz	QRAJXGDBCGNWBK-AIUMHDJVSA-N	0	1	477.446	-3.107	40	0		JAABMN
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O	ZINC000005888701	554495392	/nfs/dbraw/zinc/49/53/92/554495392.db2.gz	QRAJXGDBCGNWBK-BGPZULBFSA-N	0	1	477.446	-3.107	40	0		JAABMN
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O	ZINC000005888707	554495318	/nfs/dbraw/zinc/49/53/18/554495318.db2.gz	QRAJXGDBCGNWBK-WHPHWUKISA-N	0	1	477.446	-3.107	40	0		JAABMN
CC(C)C[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)NCC(=O)OC(C)(C)C	ZINC000008739971	554641807	/nfs/dbraw/zinc/64/18/07/554641807.db2.gz	LFJOXOGCQDNJIX-BZUAXINKSA-N	0	1	495.581	-1.372	40	0		JAABMN
CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)NCC(=O)OC(C)(C)C	ZINC000008739974	554641820	/nfs/dbraw/zinc/64/18/20/554641820.db2.gz	LFJOXOGCQDNJIX-OAGGEKHMSA-N	0	1	495.581	-1.372	40	0		JAABMN
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000015721676	555956143	/nfs/dbraw/zinc/95/61/43/555956143.db2.gz	LVPCJMUBOHOZHE-LLLJDESDSA-N	0	1	481.554	-1.604	40	0		JAABMN
CNC(=O)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccc(O)cc1	ZINC000021981690	1067525826	/nfs/dbraw/zinc/52/58/26/1067525826.db2.gz	BHELIUBJHYAEDK-UIHGTFFFSA-N	0	1	493.542	-1.355	40	0		JAABMN
CN1CCN(CN2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(CN4CCN(C)CC4)C(=O)[C@@H]32)CC1	ZINC000022860477	555962458	/nfs/dbraw/zinc/96/24/58/555962458.db2.gz	BWMBXSIHJMTFSB-CVUDOADXSA-N	0	1	470.574	-1.586	40	0		JAABMN
CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O	ZINC000033932938	569638055	/nfs/dbraw/zinc/63/80/55/569638055.db2.gz	YSUOCNPRFZWCLQ-KBRIMQKVSA-N	0	1	478.550	-1.985	40	0		JAABMN
CC(C)C[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O	ZINC000033932942	569637943	/nfs/dbraw/zinc/63/79/43/569637943.db2.gz	YSUOCNPRFZWCLQ-IAOVAPTHSA-N	0	1	478.550	-1.985	40	0		JAABMN
CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](C1CCC1)C3)[C@H](O)[C@@H]2O	ZINC000097976473	569748328	/nfs/dbraw/zinc/74/83/28/569748328.db2.gz	RYUUIQCRUYIPST-YTXRLFPLSA-N	0	1	480.562	-1.933	40	0		JAABMN
CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(CC(C)(C)C)C3)[C@H](O)[C@@H]2O	ZINC000097976481	569748316	/nfs/dbraw/zinc/74/83/16/569748316.db2.gz	WQXIIHHBCVDHMF-WREBCAICSA-N	0	1	496.605	-1.440	40	0		JAABMN
CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](CC(C)(C)C)C3)[C@H](O)[C@@H]2O	ZINC000097976481	569748314	/nfs/dbraw/zinc/74/83/14/569748314.db2.gz	WQXIIHHBCVDHMF-WREBCAICSA-N	0	1	496.605	-1.440	40	0		JAABMN
COCC(=O)NC[C@]1(O)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O	ZINC000257316511	570143463	/nfs/dbraw/zinc/14/34/63/570143463.db2.gz	VFXDVMSPIYVHHU-DENIHFKCSA-N	0	1	451.520	-1.016	40	0		JAABMN
COCC(=O)NC[C@]1(O)CC[N@@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O	ZINC000257316511	570143461	/nfs/dbraw/zinc/14/34/61/570143461.db2.gz	VFXDVMSPIYVHHU-DENIHFKCSA-N	0	1	451.520	-1.016	40	0		JAABMN
C[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000644163850	1067261388	/nfs/dbraw/zinc/26/13/88/1067261388.db2.gz	LNDPHUOSLCCHHY-ASEORRQLSA-N	0	1	469.499	-2.558	40	0		JAABMN
C[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000644163851	1067261305	/nfs/dbraw/zinc/26/13/05/1067261305.db2.gz	LNDPHUOSLCCHHY-IGHBBLSQSA-N	0	1	469.499	-2.558	40	0		JAABMN